Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65119/Gau-30055.inp -scrdir=/home/scan-user-1/run/65119/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857336.cx1b/rwf ------------------------------------------------------------ # opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------ 1/10=4,14=-1,18=120,19=15,26=3,38=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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.32389 1.15438 0.2222 C 0.51443 -0.0869 0.39101 C -0.77739 0.24975 0.34632 C -0.86613 1.72513 0.14655 O 0.43558 2.2189 0.07864 H 0.97336 -1.05815 0.52228 H -1.65898 -0.37216 0.4312 O -1.83088 2.42863 0.0519 O 2.51298 1.2966 0.20207 C -0.85244 -0.50267 -1.06491 C 0.45586 -1.21158 -1.46145 C 1.18395 -1.76738 -0.25831 C 0.49913 -2.1684 0.82545 C -0.96107 -2.03598 0.88068 C -1.61523 -1.27379 -0.01132 H 0.22998 -2.04545 -2.14829 H 1.09833 -0.5236 -2.02346 H -0.62277 0.50016 -0.66535 H -1.47269 -0.338 -1.95388 H 1.01298 -2.6157 1.67347 H -1.50033 -2.55232 1.67177 H -2.69406 -1.14731 0.04894 H 2.26275 -1.8959 -0.31491 The following ModRedundant input section has been read: B 2 12 F B 3 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3939 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0822 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.9219 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4915 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0822 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.601 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.7751 frozen, calculate D2E/DX2 analyt! ! R11 R(3,18) 1.0536 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1978 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0755 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.2448 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0053 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5399 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.5121 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.1037 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.0964 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.5122 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.1037 calculate D2E/DX2 analytically ! ! R23 R(11,17) 1.0963 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.3433 calculate D2E/DX2 analytically ! ! R25 R(12,23) 1.0879 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.4672 calculate D2E/DX2 analytically ! ! R27 R(13,20) 1.0878 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.3433 calculate D2E/DX2 analytically ! ! R29 R(14,21) 1.0878 calculate D2E/DX2 analytically ! ! R30 R(15,22) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5402 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 129.7575 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.7022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0388 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 129.8208 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.1402 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 129.8208 calculate D2E/DX2 analytically ! ! A9 A(2,3,10) 87.4996 calculate D2E/DX2 analytically ! ! A10 A(2,3,18) 87.1396 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 122.039 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 110.1227 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 69.208 calculate D2E/DX2 analytically ! ! A14 A(7,3,10) 76.1654 calculate D2E/DX2 analytically ! ! A15 A(7,3,18) 109.3557 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.5405 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 129.7561 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 122.7034 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 108.6386 calculate D2E/DX2 analytically ! ! A20 A(2,6,12) 125.933 calculate D2E/DX2 analytically ! ! A21 A(2,6,13) 131.9486 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 116.45 calculate D2E/DX2 analytically ! ! A23 A(3,10,11) 113.7969 calculate D2E/DX2 analytically ! ! A24 A(3,10,15) 69.4604 calculate D2E/DX2 analytically ! ! A25 A(3,10,19) 132.1143 calculate D2E/DX2 analytically ! ! A26 A(11,10,15) 111.915 calculate D2E/DX2 analytically ! ! A27 A(11,10,18) 109.5558 calculate D2E/DX2 analytically ! ! A28 A(11,10,19) 109.9363 calculate D2E/DX2 analytically ! ! A29 A(15,10,18) 108.4264 calculate D2E/DX2 analytically ! ! A30 A(15,10,19) 110.8641 calculate D2E/DX2 analytically ! ! A31 A(18,10,19) 105.9495 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 111.9246 calculate D2E/DX2 analytically ! ! A33 A(10,11,16) 109.523 calculate D2E/DX2 analytically ! ! A34 A(10,11,17) 109.9373 calculate D2E/DX2 analytically ! ! A35 A(12,11,16) 108.4202 calculate D2E/DX2 analytically ! ! A36 A(12,11,17) 110.8767 calculate D2E/DX2 analytically ! ! A37 A(16,11,17) 105.9645 calculate D2E/DX2 analytically ! ! A38 A(6,12,11) 103.9343 calculate D2E/DX2 analytically ! ! A39 A(6,12,23) 108.0496 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 120.411 calculate D2E/DX2 analytically ! ! A41 A(11,12,23) 118.6524 calculate D2E/DX2 analytically ! ! A42 A(13,12,23) 120.8149 calculate D2E/DX2 analytically ! ! A43 A(6,13,14) 107.9281 calculate D2E/DX2 analytically ! ! A44 A(6,13,20) 112.128 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 120.7175 calculate D2E/DX2 analytically ! ! A46 A(12,13,20) 120.7247 calculate D2E/DX2 analytically ! ! A47 A(14,13,20) 118.5478 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 120.72 calculate D2E/DX2 analytically ! ! A49 A(13,14,21) 118.5487 calculate D2E/DX2 analytically ! ! A50 A(15,14,21) 120.7199 calculate D2E/DX2 analytically ! ! A51 A(7,15,10) 82.6054 calculate D2E/DX2 analytically ! ! A52 A(7,15,14) 103.7557 calculate D2E/DX2 analytically ! ! A53 A(7,15,22) 80.107 calculate D2E/DX2 analytically ! ! A54 A(10,15,14) 120.422 calculate D2E/DX2 analytically ! ! A55 A(10,15,22) 118.6562 calculate D2E/DX2 analytically ! ! A56 A(14,15,22) 120.8036 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0042 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.9972 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,10) 110.3647 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 67.0177 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 179.9971 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -0.0014 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,10) -69.6339 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,18) -112.9809 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,12) -94.1019 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,13) 170.6132 calculate D2E/DX2 analytically ! ! D17 D(3,2,6,12) 85.8965 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,13) -9.3883 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0046 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.997 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -179.9967 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,8) -0.0044 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -94.0754 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,8) 85.9169 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,5) -79.5923 calculate D2E/DX2 analytically ! ! D26 D(18,3,4,8) 100.4001 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,15) -38.4352 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,15) 141.5664 calculate D2E/DX2 analytically ! ! D29 D(10,3,7,15) 36.2674 calculate D2E/DX2 analytically ! ! D30 D(18,3,7,15) 64.5108 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 4.3625 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,15) 110.0491 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,19) -149.9308 calculate D2E/DX2 analytically ! ! D34 D(4,3,10,11) 112.7777 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,15) -141.5357 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,19) -41.5156 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,11) -127.7743 calculate D2E/DX2 analytically ! ! D38 D(7,3,10,15) -22.0877 calculate D2E/DX2 analytically ! ! D39 D(7,3,10,19) 77.9324 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,1) -0.0029 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,1) -179.996 calculate D2E/DX2 analytically ! ! D42 D(2,6,12,11) -10.8261 calculate D2E/DX2 analytically ! ! D43 D(2,6,12,23) 116.0765 calculate D2E/DX2 analytically ! ! D44 D(2,6,13,14) 5.6177 calculate D2E/DX2 analytically ! ! D45 D(2,6,13,20) -126.7413 calculate D2E/DX2 analytically ! ! D46 D(3,7,15,10) -37.8265 calculate D2E/DX2 analytically ! ! D47 D(3,7,15,14) 81.7719 calculate D2E/DX2 analytically ! ! D48 D(3,7,15,22) -158.7242 calculate D2E/DX2 analytically ! ! D49 D(3,10,11,12) 34.2261 calculate D2E/DX2 analytically ! ! D50 D(3,10,11,16) 154.4984 calculate D2E/DX2 analytically ! ! D51 D(3,10,11,17) -89.4591 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) -42.1284 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,16) 78.1438 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,17) -165.8137 calculate D2E/DX2 analytically ! ! D55 D(18,10,11,12) 78.1675 calculate D2E/DX2 analytically ! ! D56 D(18,10,11,16) -161.5603 calculate D2E/DX2 analytically ! ! D57 D(18,10,11,17) -45.5178 calculate D2E/DX2 analytically ! ! D58 D(19,10,11,12) -165.7899 calculate D2E/DX2 analytically ! ! D59 D(19,10,11,16) -45.5176 calculate D2E/DX2 analytically ! ! D60 D(19,10,11,17) 70.5249 calculate D2E/DX2 analytically ! ! D61 D(3,10,15,7) 23.3494 calculate D2E/DX2 analytically ! ! D62 D(3,10,15,14) -78.2958 calculate D2E/DX2 analytically ! ! D63 D(3,10,15,22) 97.7829 calculate D2E/DX2 analytically ! ! D64 D(11,10,15,7) 131.6328 calculate D2E/DX2 analytically ! ! D65 D(11,10,15,14) 29.9876 calculate D2E/DX2 analytically ! ! D66 D(11,10,15,22) -153.9337 calculate D2E/DX2 analytically ! ! D67 D(18,10,15,7) 10.6803 calculate D2E/DX2 analytically ! ! D68 D(18,10,15,14) -90.9649 calculate D2E/DX2 analytically ! ! D69 D(18,10,15,22) 85.1138 calculate D2E/DX2 analytically ! ! D70 D(19,10,15,7) -105.2291 calculate D2E/DX2 analytically ! ! D71 D(19,10,15,14) 153.1258 calculate D2E/DX2 analytically ! ! D72 D(19,10,15,22) -30.7956 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,6) -33.9662 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) 30.0559 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,23) -153.9232 calculate D2E/DX2 analytically ! ! D76 D(16,11,12,6) -154.8797 calculate D2E/DX2 analytically ! ! D77 D(16,11,12,13) -90.8577 calculate D2E/DX2 analytically ! ! D78 D(16,11,12,23) 85.1632 calculate D2E/DX2 analytically ! ! D79 D(17,11,12,6) 89.1894 calculate D2E/DX2 analytically ! ! D80 D(17,11,12,13) 153.2115 calculate D2E/DX2 analytically ! ! D81 D(17,11,12,23) -30.7676 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,14) -1.9627 calculate D2E/DX2 analytically ! ! D83 D(11,12,13,20) 176.8669 calculate D2E/DX2 analytically ! ! D84 D(23,12,13,14) -177.8968 calculate D2E/DX2 analytically ! ! D85 D(23,12,13,20) 0.9329 calculate D2E/DX2 analytically ! ! D86 D(6,13,14,15) 38.5657 calculate D2E/DX2 analytically ! ! D87 D(6,13,14,21) -140.2177 calculate D2E/DX2 analytically ! ! D88 D(12,13,14,15) -13.7719 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,21) 167.4447 calculate D2E/DX2 analytically ! ! D90 D(20,13,14,15) 167.3735 calculate D2E/DX2 analytically ! ! D91 D(20,13,14,21) -11.41 calculate D2E/DX2 analytically ! ! D92 D(13,14,15,7) -91.3278 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,10) -1.8954 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,22) -177.8891 calculate D2E/DX2 analytically ! ! D95 D(21,14,15,7) 87.4291 calculate D2E/DX2 analytically ! ! D96 D(21,14,15,10) 176.8615 calculate D2E/DX2 analytically ! ! D97 D(21,14,15,22) 0.8678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323893 1.154375 0.222205 2 6 0 0.514430 -0.086900 0.391008 3 6 0 -0.777391 0.249751 0.346321 4 6 0 -0.866134 1.725128 0.146550 5 8 0 0.435577 2.218902 0.078644 6 1 0 0.973359 -1.058149 0.522278 7 1 0 -1.658978 -0.372157 0.431200 8 8 0 -1.830878 2.428632 0.051895 9 8 0 2.512979 1.296602 0.202069 10 6 0 -0.852437 -0.502672 -1.064910 11 6 0 0.455856 -1.211576 -1.461452 12 6 0 1.183952 -1.767382 -0.258307 13 6 0 0.499132 -2.168397 0.825452 14 6 0 -0.961075 -2.035985 0.880677 15 6 0 -1.615225 -1.273785 -0.011318 16 1 0 0.229979 -2.045448 -2.148290 17 1 0 1.098329 -0.523596 -2.023458 18 1 0 -0.622775 0.500156 -0.665350 19 1 0 -1.472693 -0.338002 -1.953876 20 1 0 1.012983 -2.615700 1.673467 21 1 0 -1.500325 -2.552316 1.671768 22 1 0 -2.694060 -1.147306 0.048938 23 1 0 2.262746 -1.895903 -0.314908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291105 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192417 3.357312 3.350386 7 H 3.357306 2.192416 1.082206 2.260140 3.350379 8 O 3.406657 3.455918 2.438040 1.197751 2.276295 9 O 1.197731 2.438027 3.455899 3.406629 2.276284 10 C 3.023058 2.039825 1.601045 2.535925 3.220816 11 C 3.030827 2.167933 2.631429 3.599661 3.760383 12 C 2.964311 1.921949 2.877720 4.069938 4.069897 13 C 3.476342 2.126407 2.776062 4.181435 4.450860 14 C 3.979078 2.493155 2.354542 3.833266 4.549500 15 C 3.819544 2.471031 1.775116 3.095083 4.051265 16 H 4.129741 3.219449 3.536357 4.548076 4.815203 17 H 2.812378 2.522159 3.119655 3.691180 3.518433 18 H 2.237247 1.659446 1.053606 1.489618 2.151214 19 H 3.844920 3.083859 2.473824 3.006029 3.782907 20 H 4.051703 2.878904 3.630092 4.970448 5.123498 21 H 4.880267 3.431889 3.182928 4.585305 5.389831 22 H 4.633757 3.396451 2.390361 3.406129 4.596397 23 H 3.236376 2.612932 3.779350 4.807775 4.519407 6 7 8 9 10 6 H 0.000000 7 H 2.721779 0.000000 8 O 4.499183 2.831579 0.000000 9 O 2.831575 4.499165 4.491451 0.000000 10 C 2.482187 1.704666 3.285900 4.021025 0.000000 11 C 2.055853 2.959608 4.557464 3.645547 1.539942 12 C 1.075487 3.241038 5.176095 3.371388 2.529226 13 C 1.244772 2.835376 5.211527 4.055910 2.859169 14 C 2.196963 1.859415 4.623444 4.861655 2.479548 15 C 2.651791 1.005321 3.709231 4.867699 1.512123 16 H 2.942669 3.608577 5.394936 4.680339 2.173820 17 H 2.604254 3.694729 4.647902 3.204267 2.173647 18 H 2.527137 1.742718 2.385995 3.349581 1.103656 19 H 3.554310 2.392583 3.435939 4.817220 1.096401 20 H 1.937207 3.703524 6.013512 4.440845 3.929808 21 H 3.110141 2.513419 5.248152 5.751591 3.479972 22 H 3.698914 1.348471 3.678644 5.754075 2.246727 23 H 1.750780 4.272985 5.966062 3.243758 3.493989 11 12 13 14 15 11 C 0.000000 12 C 1.512152 0.000000 13 C 2.479377 1.343251 0.000000 14 C 2.858831 2.443475 1.467238 0.000000 15 C 2.529058 2.853075 2.443568 1.343323 0.000000 16 H 1.103680 2.135280 2.988428 3.254741 2.926925 17 H 1.096330 2.161041 3.343755 3.868135 3.460472 18 H 2.174224 2.927743 3.256124 2.989424 2.135318 19 H 2.173687 3.460614 3.868218 3.343590 2.160911 20 H 3.479896 2.116748 1.087774 2.204879 3.398046 21 H 3.929542 3.398037 2.204875 1.087757 2.116749 22 H 3.493905 3.939273 3.441232 2.117729 1.087893 23 H 2.246713 1.087896 2.117784 3.441231 3.939272 16 17 18 19 20 16 H 0.000000 17 H 1.756601 0.000000 18 H 3.066985 2.419654 0.000000 19 H 2.419145 2.578650 1.756465 0.000000 20 H 3.942602 4.248699 4.225438 4.952183 0.000000 21 H 4.224182 4.952112 3.943324 4.248441 2.514108 22 H 3.766228 4.366469 2.741269 2.481526 4.305513 23 H 2.741495 2.481580 3.766980 4.366552 2.456349 21 22 23 21 H 0.000000 22 H 2.456142 0.000000 23 H 4.305632 5.026202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.154375 1.323893 -0.222205 2 6 0 -0.086900 0.514430 -0.391008 3 6 0 0.249751 -0.777391 -0.346321 4 6 0 1.725128 -0.866134 -0.146550 5 8 0 2.218902 0.435577 -0.078644 6 1 0 -1.058149 0.973359 -0.522278 7 1 0 -0.372157 -1.658978 -0.431200 8 8 0 2.428632 -1.830878 -0.051895 9 8 0 1.296602 2.512979 -0.202069 10 6 0 -0.502672 -0.852437 1.064910 11 6 0 -1.211576 0.455856 1.461452 12 6 0 -1.767382 1.183952 0.258307 13 6 0 -2.168397 0.499132 -0.825452 14 6 0 -2.035985 -0.961075 -0.880677 15 6 0 -1.273785 -1.615225 0.011318 16 1 0 -2.045448 0.229979 2.148290 17 1 0 -0.523596 1.098329 2.023458 18 1 0 0.500156 -0.622775 0.665350 19 1 0 -0.338002 -1.472693 1.953876 20 1 0 -2.615700 1.012983 -1.673467 21 1 0 -2.552316 -1.500325 -1.671768 22 1 0 -1.147306 -2.694060 -0.048938 23 1 0 -1.895903 2.262746 0.314908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422845 0.9329314 0.6694465 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 859.0356711215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=274985998. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.895751387 A.U. after 24 cycles Convg = 0.6140D-08 -V/T = 2.0026 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 **** Warning!!: The smallest alpha delta epsilon is 0.62212608D-01 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422479. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 4.33D-01 3.91D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 3.25D-01 1.70D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 5.00D-03 1.75D-02. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 3.61D-05 7.98D-04. 48 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.16D-07 4.25D-05. 10 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.45D-10 1.33D-06. Inverted reduced A of dimension 322 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20471 -19.16387 -19.12354 -10.32858 -10.29917 Alpha occ. eigenvalues -- -10.27865 -10.27241 -10.24695 -10.24160 -10.23788 Alpha occ. eigenvalues -- -10.19890 -10.18897 -10.14028 -1.14250 -1.07501 Alpha occ. eigenvalues -- -1.06289 -1.01632 -0.94208 -0.88024 -0.79628 Alpha occ. eigenvalues -- -0.71922 -0.70559 -0.67978 -0.63288 -0.61515 Alpha occ. eigenvalues -- -0.58582 -0.55302 -0.54521 -0.51094 -0.50866 Alpha occ. eigenvalues -- -0.47791 -0.47063 -0.45866 -0.44975 -0.44070 Alpha occ. eigenvalues -- -0.43412 -0.42357 -0.40406 -0.39767 -0.38151 Alpha occ. eigenvalues -- -0.37038 -0.31635 -0.31311 -0.26727 -0.24140 Alpha occ. eigenvalues -- -0.19850 -0.12840 Alpha virt. eigenvalues -- -0.06619 -0.03842 0.01051 0.01872 0.05083 Alpha virt. eigenvalues -- 0.07615 0.09234 0.09859 0.11308 0.12374 Alpha virt. eigenvalues -- 0.14129 0.14648 0.16695 0.17400 0.18508 Alpha virt. eigenvalues -- 0.19082 0.20798 0.22714 0.25704 0.28448 Alpha virt. eigenvalues -- 0.29285 0.31427 0.32461 0.34467 0.35582 Alpha virt. eigenvalues -- 0.40127 0.40966 0.43509 0.44575 0.48244 Alpha virt. eigenvalues -- 0.49183 0.49930 0.50662 0.52263 0.53888 Alpha virt. eigenvalues -- 0.55709 0.57894 0.59075 0.59609 0.61211 Alpha virt. eigenvalues -- 0.62525 0.65084 0.65773 0.67792 0.69474 Alpha virt. eigenvalues -- 0.71433 0.73808 0.74939 0.76441 0.76800 Alpha virt. eigenvalues -- 0.78842 0.79517 0.80058 0.81623 0.81791 Alpha virt. eigenvalues -- 0.83550 0.84213 0.85226 0.87688 0.90006 Alpha virt. eigenvalues -- 0.90422 0.93241 0.94710 0.96594 0.97473 Alpha virt. eigenvalues -- 0.98746 1.00246 1.02795 1.04510 1.05443 Alpha virt. eigenvalues -- 1.06920 1.09321 1.10500 1.11579 1.13420 Alpha virt. eigenvalues -- 1.19082 1.20625 1.21538 1.24341 1.27360 Alpha virt. eigenvalues -- 1.31423 1.33963 1.37166 1.38946 1.41739 Alpha virt. eigenvalues -- 1.45869 1.45981 1.48622 1.51705 1.56452 Alpha virt. eigenvalues -- 1.62175 1.63063 1.65298 1.66530 1.69163 Alpha virt. eigenvalues -- 1.70595 1.73646 1.74902 1.76749 1.79107 Alpha virt. eigenvalues -- 1.80262 1.81512 1.81648 1.83994 1.84902 Alpha virt. eigenvalues -- 1.87182 1.88701 1.90135 1.92676 1.93961 Alpha virt. eigenvalues -- 1.95779 1.97406 1.98812 2.03498 2.04386 Alpha virt. eigenvalues -- 2.07203 2.10639 2.12355 2.15463 2.17026 Alpha virt. eigenvalues -- 2.20517 2.24563 2.26161 2.29639 2.30832 Alpha virt. eigenvalues -- 2.33753 2.36016 2.38564 2.41329 2.43585 Alpha virt. eigenvalues -- 2.44882 2.48452 2.50385 2.54698 2.56100 Alpha virt. eigenvalues -- 2.58687 2.60042 2.62111 2.64838 2.66683 Alpha virt. eigenvalues -- 2.68116 2.70684 2.71959 2.75293 2.77382 Alpha virt. eigenvalues -- 2.84924 2.86096 2.88244 2.91546 3.00082 Alpha virt. eigenvalues -- 3.02300 3.12596 3.15599 3.18712 3.26387 Alpha virt. eigenvalues -- 4.08704 4.14282 4.20162 4.28923 4.34525 Alpha virt. eigenvalues -- 4.42561 4.45746 4.55911 4.57707 4.58982 Alpha virt. eigenvalues -- 4.64921 4.73153 4.91458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.355447 0.309172 -0.038278 -0.044493 0.173688 0.005756 2 C 0.309172 7.077565 0.417180 -0.143806 -0.094575 0.294193 3 C -0.038278 0.417180 6.343251 0.216282 -0.130211 -0.031014 4 C -0.044493 -0.143806 0.216282 4.765483 0.189957 0.000860 5 O 0.173688 -0.094575 -0.130211 0.189957 8.426240 0.004194 6 H 0.005756 0.294193 -0.031014 0.000860 0.004194 0.561716 7 H 0.001718 -0.002438 0.237266 -0.029255 0.002231 -0.003603 8 O -0.000136 0.006243 -0.065995 0.601568 -0.069986 -0.000025 9 O 0.629586 -0.086918 0.004754 0.000752 -0.067763 0.002075 10 C 0.014998 -0.282773 -0.170920 -0.107453 0.008872 0.028633 11 C 0.001586 -0.169315 -0.075612 0.002787 -0.001250 -0.051385 12 C -0.007490 -0.227355 -0.013267 -0.004627 0.000244 -0.022444 13 C 0.012312 -0.590763 0.004887 -0.004448 -0.000458 -0.077742 14 C 0.001187 -0.003725 -0.103750 0.002476 -0.000271 -0.028878 15 C -0.000277 0.019559 -0.495038 0.052149 -0.001360 -0.018014 16 H -0.000093 0.013350 0.006586 -0.000273 -0.000002 0.002670 17 H 0.001074 -0.013047 0.000467 0.002012 -0.000205 0.001517 18 H -0.002410 -0.081334 0.001982 -0.046116 0.031176 0.009095 19 H -0.000626 0.028609 0.003160 0.002839 0.000010 -0.002025 20 H -0.000454 0.008447 0.001762 0.000054 0.000002 0.006948 21 H -0.000023 0.001101 -0.001561 -0.000034 0.000000 0.001375 22 H -0.000002 0.001937 -0.033335 -0.001516 0.000026 0.000256 23 H -0.000603 0.009427 0.001194 0.000061 0.000048 0.012081 7 8 9 10 11 12 1 C 0.001718 -0.000136 0.629586 0.014998 0.001586 -0.007490 2 C -0.002438 0.006243 -0.086918 -0.282773 -0.169315 -0.227355 3 C 0.237266 -0.065995 0.004754 -0.170920 -0.075612 -0.013267 4 C -0.029255 0.601568 0.000752 -0.107453 0.002787 -0.004627 5 O 0.002231 -0.069986 -0.067763 0.008872 -0.001250 0.000244 6 H -0.003603 -0.000025 0.002075 0.028633 -0.051385 -0.022444 7 H 0.637867 0.004684 -0.000017 -0.177313 0.013395 0.006417 8 O 0.004684 7.968448 -0.000030 0.005519 0.000021 0.000013 9 O -0.000017 -0.000030 7.992039 0.000609 -0.001061 0.000465 10 C -0.177313 0.005519 0.000609 6.173170 0.405354 -0.046275 11 C 0.013395 0.000021 -0.001061 0.405354 5.169145 0.361524 12 C 0.006417 0.000013 0.000465 -0.046275 0.361524 5.448209 13 C -0.002195 0.000009 -0.000262 0.008719 0.015712 0.548053 14 C -0.043524 0.000029 -0.000004 -0.035240 -0.030227 -0.020119 15 C 0.092450 -0.002756 -0.000044 0.151225 -0.030304 -0.037210 16 H 0.000823 0.000001 -0.000011 -0.031213 0.328758 -0.035643 17 H -0.001217 -0.000007 0.002125 -0.030113 0.376522 -0.037025 18 H -0.018771 -0.010245 -0.001970 0.192866 -0.003558 -0.011294 19 H 0.008430 0.000723 -0.000003 0.265781 -0.042336 0.005475 20 H -0.000270 0.000000 0.000010 -0.000111 0.004828 -0.055976 21 H -0.004024 0.000001 0.000000 0.005797 -0.000070 0.005155 22 H 0.018950 0.000615 0.000000 -0.015610 0.002236 -0.000638 23 H -0.000018 0.000000 0.001618 0.003126 -0.043982 0.366265 13 14 15 16 17 18 1 C 0.012312 0.001187 -0.000277 -0.000093 0.001074 -0.002410 2 C -0.590763 -0.003725 0.019559 0.013350 -0.013047 -0.081334 3 C 0.004887 -0.103750 -0.495038 0.006586 0.000467 0.001982 4 C -0.004448 0.002476 0.052149 -0.000273 0.002012 -0.046116 5 O -0.000458 -0.000271 -0.001360 -0.000002 -0.000205 0.031176 6 H -0.077742 -0.028878 -0.018014 0.002670 0.001517 0.009095 7 H -0.002195 -0.043524 0.092450 0.000823 -0.001217 -0.018771 8 O 0.000009 0.000029 -0.002756 0.000001 -0.000007 -0.010245 9 O -0.000262 -0.000004 -0.000044 -0.000011 0.002125 -0.001970 10 C 0.008719 -0.035240 0.151225 -0.031213 -0.030113 0.192866 11 C 0.015712 -0.030227 -0.030304 0.328758 0.376522 -0.003558 12 C 0.548053 -0.020119 -0.037210 -0.035643 -0.037025 -0.011294 13 C 5.474701 0.525047 -0.049205 -0.007256 0.003330 0.006788 14 C 0.525047 4.876894 0.613656 0.006297 0.000181 0.008188 15 C -0.049205 0.613656 5.758582 -0.006864 0.005021 -0.034806 16 H -0.007256 0.006297 -0.006864 0.576014 -0.035550 0.000411 17 H 0.003330 0.000181 0.005021 -0.035550 0.542783 -0.004396 18 H 0.006788 0.008188 -0.034806 0.000411 -0.004396 0.644715 19 H -0.001780 0.002700 -0.017084 0.008236 -0.002680 -0.027111 20 H 0.369487 -0.032987 0.005659 -0.000051 -0.000106 -0.000010 21 H -0.032095 0.376203 -0.050464 -0.000057 0.000009 -0.000392 22 H 0.005169 -0.019382 0.326480 -0.000291 -0.000045 0.005314 23 H -0.046705 0.004864 0.000084 0.001413 -0.002610 0.000082 19 20 21 22 23 1 C -0.000626 -0.000454 -0.000023 -0.000002 -0.000603 2 C 0.028609 0.008447 0.001101 0.001937 0.009427 3 C 0.003160 0.001762 -0.001561 -0.033335 0.001194 4 C 0.002839 0.000054 -0.000034 -0.001516 0.000061 5 O 0.000010 0.000002 0.000000 0.000026 0.000048 6 H -0.002025 0.006948 0.001375 0.000256 0.012081 7 H 0.008430 -0.000270 -0.004024 0.018950 -0.000018 8 O 0.000723 0.000000 0.000001 0.000615 0.000000 9 O -0.000003 0.000010 0.000000 0.000000 0.001618 10 C 0.265781 -0.000111 0.005797 -0.015610 0.003126 11 C -0.042336 0.004828 -0.000070 0.002236 -0.043982 12 C 0.005475 -0.055976 0.005155 -0.000638 0.366265 13 C -0.001780 0.369487 -0.032095 0.005169 -0.046705 14 C 0.002700 -0.032987 0.376203 -0.019382 0.004864 15 C -0.017084 0.005659 -0.050464 0.326480 0.000084 16 H 0.008236 -0.000051 -0.000057 -0.000291 0.001413 17 H -0.002680 -0.000106 0.000009 -0.000045 -0.002610 18 H -0.027111 -0.000010 -0.000392 0.005314 0.000082 19 H 0.590842 0.000012 -0.000077 -0.009286 -0.000047 20 H 0.000012 0.554387 -0.005323 -0.000119 -0.006457 21 H -0.000077 -0.005323 0.562633 -0.004920 -0.000101 22 H -0.009286 -0.000119 -0.004920 0.490576 0.000011 23 H -0.000047 -0.006457 -0.000101 0.000011 0.497959 Mulliken atomic charges: 1 1 C 0.588361 2 C -0.490734 3 C -0.079791 4 C 0.544741 5 O -0.470608 6 H 0.303762 7 H 0.258411 8 O -0.438695 9 O -0.475951 10 C -0.367649 11 C -0.232767 12 C -0.222454 13 C -0.161304 14 C -0.099615 15 C -0.281440 16 H 0.172742 17 H 0.191959 18 H 0.341795 19 H 0.186238 20 H 0.150267 21 H 0.146868 22 H 0.233573 23 H 0.202291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.588361 2 C -0.490734 3 C 0.262004 4 C 0.544741 5 O -0.470608 8 O -0.438695 9 O -0.475951 10 C -0.181411 11 C 0.131934 12 C 0.283600 13 C -0.011037 14 C 0.047253 15 C 0.210544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.420611 2 C -0.035628 3 C 0.131720 4 C -0.467726 5 O -0.174886 6 H 0.347168 7 H 0.305078 8 O 0.445102 9 O 0.359210 10 C -0.732334 11 C -0.983022 12 C -0.612070 13 C -0.972207 14 C -0.740613 15 C -0.747784 16 H 0.568600 17 H 0.406372 18 H 0.342180 19 H 0.485850 20 H 0.608630 21 H 0.673110 22 H 0.596470 23 H 0.617393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.420611 2 C -0.035628 3 C 0.473900 4 C -0.467726 5 O -0.174886 6 H 0.000000 7 H 0.000000 8 O 0.445102 9 O 0.359210 10 C -0.246485 11 C -0.008050 12 C 0.352491 13 C -0.363576 14 C -0.067503 15 C 0.153764 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1791.0078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0382 Y= -2.8971 Z= 1.8959 Tot= 6.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3554 YY= -79.7119 ZZ= -70.6279 XY= -1.3514 XZ= 0.6187 YZ= 1.7504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7904 YY= -0.1468 ZZ= 8.9372 XY= -1.3514 XZ= 0.6187 YZ= 1.7504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1581 YYY= -21.9732 ZZZ= 4.0082 XYY= -28.9245 XXY= 12.9425 XXZ= -3.9702 XZZ= 3.2233 YZZ= 0.3519 YYZ= 1.5745 XYZ= -1.6278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1318.6046 YYYY= -811.6232 ZZZZ= -301.6094 XXXY= 13.2438 XXXZ= 4.9356 YYYX= -15.8196 YYYZ= 10.1785 ZZZX= 1.1824 ZZZY= 0.4034 XXYY= -363.0552 XXZZ= -226.4461 YYZZ= -172.2690 XXYZ= 4.8577 YYXZ= 7.6969 ZZXY= -0.9794 N-N= 8.590356711215D+02 E-N=-3.145024683612D+03 KE= 6.102985735462D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 312.945 -47.028 264.060 23.890 -1.565 139.854 Calling FoFJK, ICntrl= 100147 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 -0.020603715 -0.041535978 0.023979787 2 6 0.156262620 0.194297937 0.131969651 3 6 0.021248531 0.153346376 0.079854609 4 6 0.026746862 0.071464347 -0.000858112 5 8 -0.014901179 0.022725934 0.007491116 6 1 0.016156567 0.137365243 0.103187625 7 1 -0.061243101 0.131934371 0.139334180 8 8 -0.018000591 0.001850544 0.006304526 9 8 0.019643628 0.007597582 -0.008726725 10 6 -0.046931653 -0.114364760 -0.143030884 11 6 0.001040337 -0.010005370 -0.028228301 12 6 0.037512701 -0.103247852 -0.131069446 13 6 -0.083216513 -0.206890147 0.056234219 14 6 0.052880196 -0.080314461 0.020347766 15 6 -0.047281637 -0.208716297 -0.091472713 16 1 -0.010579962 0.003368279 -0.002675847 17 1 -0.000005727 -0.001547626 -0.000069591 18 1 -0.010565569 0.042099750 -0.139327262 19 1 -0.009733499 0.005048397 -0.004646555 20 1 -0.001762231 -0.002574084 -0.004612199 21 1 0.001937988 0.006388950 0.000852622 22 1 -0.006929329 -0.013632122 -0.015509054 23 1 -0.001674722 0.005340991 0.000670587 ------------------------------------------------------------------- Cartesian Forces: Max 0.208716297 RMS 0.075686462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156122711 RMS 0.032689160 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03786 -0.00574 0.00130 0.00391 0.00481 Eigenvalues --- 0.00596 0.00908 0.00931 0.01075 0.01260 Eigenvalues --- 0.01309 0.01412 0.01842 0.02154 0.02344 Eigenvalues --- 0.02804 0.03298 0.03714 0.03820 0.04158 Eigenvalues --- 0.04371 0.05447 0.06508 0.06956 0.07053 Eigenvalues --- 0.07747 0.07869 0.08229 0.08402 0.09063 Eigenvalues --- 0.09751 0.11020 0.11404 0.13829 0.14478 Eigenvalues --- 0.15274 0.17290 0.17844 0.18593 0.19730 Eigenvalues --- 0.23353 0.23541 0.24092 0.25020 0.27157 Eigenvalues --- 0.28444 0.28689 0.30032 0.30657 0.32114 Eigenvalues --- 0.32623 0.33655 0.35377 0.35761 0.35902 Eigenvalues --- 0.35970 0.39239 0.49006 0.57151 0.91977 Eigenvalues --- 0.935581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.49391319D-01 EMin=-3.78579271D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02497354 RMS(Int)= 0.00097143 Iteration 2 RMS(Cart)= 0.00068399 RMS(Int)= 0.00059991 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00059991 Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00004363 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00004859 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00005528 Iteration 4 RMS(Cart)= 0.00000755 RMS(Int)= 0.00006015 Iteration 5 RMS(Cart)= 0.00000456 RMS(Int)= 0.00006329 Iteration 6 RMS(Cart)= 0.00000277 RMS(Int)= 0.00006524 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.00006644 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00006717 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81847 -0.01727 0.00000 -0.01296 -0.01294 2.80553 R2 2.63407 0.04146 0.00000 0.02639 0.02646 2.66053 R3 2.26338 0.02055 0.00000 0.00278 0.00278 2.26617 R4 2.52413 0.10565 0.00000 0.03501 0.03485 2.55899 R5 2.04508 0.04253 0.00000 -0.02384 -0.02393 2.02115 R6 3.63196 0.10992 0.00000 0.00000 0.00000 3.63196 R7 2.81849 0.05974 0.00000 0.01822 0.01817 2.83666 R8 2.04507 0.04095 0.00000 -0.04260 -0.04281 2.00227 R9 3.02554 0.13166 0.00000 0.14664 0.14699 3.17253 R10 3.35448 0.14301 0.00000 0.00000 0.00001 3.35449 R11 1.99103 0.10982 0.00000 0.12884 0.13113 2.12216 R12 2.63403 0.00631 0.00000 -0.01399 -0.01397 2.62007 R13 2.26342 0.01509 0.00000 0.00017 0.00017 2.26359 R14 2.03238 0.10429 0.00000 0.04675 0.04739 2.07977 R15 2.35228 0.13498 0.00000 0.09128 0.09123 2.44351 R16 1.89978 0.15612 0.00000 0.08076 0.08016 1.97994 R17 2.91007 0.00353 0.00000 -0.02258 -0.02251 2.88756 R18 2.85750 0.04014 0.00000 0.00362 0.00244 2.85994 R19 2.08561 0.06053 0.00000 -0.05999 -0.06352 2.02209 R20 2.07190 0.01003 0.00000 0.00816 0.00816 2.08005 R21 2.85755 0.04485 0.00000 0.01729 0.01713 2.87469 R22 2.08565 0.00129 0.00000 -0.00263 -0.00263 2.08302 R23 2.07176 -0.00095 0.00000 -0.00116 -0.00116 2.07060 R24 2.53838 0.07372 0.00000 0.01944 0.01874 2.55712 R25 2.05583 -0.00233 0.00000 -0.00040 -0.00040 2.05543 R26 2.77268 -0.02895 0.00000 -0.01762 -0.01762 2.75506 R27 2.05559 -0.00336 0.00000 -0.00229 -0.00229 2.05330 R28 2.53851 0.07803 0.00000 0.01910 0.01911 2.55763 R29 2.05556 -0.00337 0.00000 -0.00182 -0.00182 2.05375 R30 2.05582 0.00443 0.00000 0.00143 0.00143 2.05725 A1 1.87693 0.00820 0.00000 0.00908 0.00907 1.88600 A2 2.26470 0.00301 0.00000 0.00499 0.00499 2.26969 A3 2.14156 -0.01121 0.00000 -0.01407 -0.01407 2.12749 A4 1.88741 -0.00088 0.00000 -0.01249 -0.01254 1.87487 A5 2.12998 0.05244 0.00000 0.02123 0.02138 2.15136 A6 2.26580 -0.05156 0.00000 -0.00874 -0.00898 2.25682 A7 1.88740 -0.01903 0.00000 0.00419 0.00417 1.89157 A8 2.26580 0.01517 0.00000 0.02442 0.02431 2.29011 A9 1.52716 0.02340 0.00000 0.00226 0.00229 1.52945 A10 1.52087 0.01837 0.00000 0.00047 0.00102 1.52190 A11 2.12998 0.00385 0.00000 -0.02860 -0.02859 2.10139 A12 1.92200 0.01637 0.00000 -0.02516 -0.02426 1.89775 A13 1.20791 0.02612 0.00000 0.05140 0.04943 1.25734 A14 1.32934 -0.00608 0.00000 0.01116 0.01038 1.33972 A15 1.90862 -0.02105 0.00000 -0.05924 -0.05732 1.85130 A16 1.87694 -0.00571 0.00000 -0.00360 -0.00377 1.87317 A17 2.26467 -0.00831 0.00000 -0.00268 -0.00267 2.26200 A18 2.14158 0.01403 0.00000 0.00629 0.00630 2.14787 A19 1.89610 0.01742 0.00000 0.00283 0.00282 1.89892 A20 2.19795 -0.02246 0.00000 -0.02197 -0.02229 2.17566 A21 2.30294 0.04397 0.00000 0.00579 0.00482 2.30776 A22 2.03244 -0.02227 0.00000 -0.02985 -0.02913 2.00331 A23 1.98613 -0.00865 0.00000 -0.02432 -0.02453 1.96160 A24 1.21231 0.01745 0.00000 -0.03744 -0.03703 1.17528 A25 2.30583 -0.00337 0.00000 0.02951 0.02898 2.33481 A26 1.95329 -0.03069 0.00000 -0.01456 -0.01533 1.93796 A27 1.91211 -0.00077 0.00000 -0.00539 -0.00501 1.90710 A28 1.91875 0.01224 0.00000 0.00666 0.00670 1.92545 A29 1.89240 0.02906 0.00000 -0.02897 -0.03059 1.86181 A30 1.93494 0.00519 0.00000 0.02037 0.02078 1.95572 A31 1.84917 -0.01381 0.00000 0.02312 0.02388 1.87305 A32 1.95345 0.01275 0.00000 0.00836 0.00835 1.96180 A33 1.91154 -0.00763 0.00000 -0.00494 -0.00497 1.90657 A34 1.91877 -0.00609 0.00000 -0.00227 -0.00226 1.91651 A35 1.89229 -0.00498 0.00000 -0.00796 -0.00783 1.88446 A36 1.93516 0.00222 0.00000 0.00293 0.00282 1.93798 A37 1.84943 0.00300 0.00000 0.00338 0.00338 1.85280 A38 1.81400 0.02547 0.00000 0.03243 0.03248 1.84647 A39 1.88582 -0.02906 0.00000 -0.03217 -0.03230 1.85352 A40 2.10157 0.01498 0.00000 0.01710 0.01671 2.11828 A41 2.07087 -0.00223 0.00000 -0.01201 -0.01184 2.05903 A42 2.10862 -0.01427 0.00000 -0.00700 -0.00721 2.10141 A43 1.88370 -0.00216 0.00000 -0.00838 -0.00819 1.87551 A44 1.95700 -0.00846 0.00000 -0.00840 -0.00853 1.94848 A45 2.10692 -0.03151 0.00000 -0.02755 -0.02780 2.07912 A46 2.10704 0.02470 0.00000 0.01976 0.01983 2.12688 A47 2.06905 0.00674 0.00000 0.00801 0.00812 2.07716 A48 2.10696 0.00786 0.00000 0.00105 0.00080 2.10776 A49 2.06907 -0.00366 0.00000 0.00161 0.00168 2.07074 A50 2.10696 -0.00425 0.00000 -0.00291 -0.00281 2.10415 A51 1.44174 0.00139 0.00000 0.04635 0.04640 1.48814 A52 1.81088 0.01063 0.00000 0.00152 0.00026 1.81114 A53 1.39813 0.00061 0.00000 -0.01468 -0.01423 1.38390 A54 2.10176 0.02201 0.00000 0.03143 0.03086 2.13262 A55 2.07094 -0.01326 0.00000 -0.01399 -0.01413 2.05681 A56 2.10842 -0.00762 0.00000 -0.01483 -0.01494 2.09348 D1 0.00004 0.00963 0.00000 0.01146 0.01140 0.01145 D2 -3.14157 -0.00228 0.00000 -0.00521 -0.00533 3.13628 D3 3.14159 0.01144 0.00000 0.01056 0.01057 -3.13102 D4 -0.00002 -0.00047 0.00000 -0.00611 -0.00617 -0.00619 D5 0.00001 -0.00085 0.00000 0.00224 0.00227 0.00227 D6 -3.14154 -0.00250 0.00000 0.00307 0.00302 -3.13853 D7 -0.00007 -0.01383 0.00000 -0.01949 -0.01946 -0.01954 D8 3.14154 0.01738 0.00000 -0.03655 -0.03644 3.10510 D9 1.92623 0.00981 0.00000 -0.04497 -0.04400 1.88223 D10 1.16968 0.02472 0.00000 0.03487 0.03299 1.20267 D11 3.14154 -0.00069 0.00000 -0.00109 -0.00138 3.14016 D12 -0.00002 0.03053 0.00000 -0.01815 -0.01836 -0.01839 D13 -1.21534 0.02295 0.00000 -0.02656 -0.02591 -1.24125 D14 -1.97189 0.03786 0.00000 0.05327 0.05107 -1.92081 D15 -1.64239 -0.01154 0.00000 0.00527 0.00552 -1.63687 D16 2.97776 0.03295 0.00000 0.07799 0.07727 3.05503 D17 1.49918 -0.02628 0.00000 -0.01536 -0.01511 1.48406 D18 -0.16386 0.01821 0.00000 0.05736 0.05663 -0.10722 D19 0.00008 0.01358 0.00000 0.02125 0.02132 0.02140 D20 3.14154 0.02251 0.00000 0.00295 0.00308 -3.13857 D21 -3.14154 -0.01470 0.00000 0.03670 0.03613 -3.10541 D22 -0.00008 -0.00577 0.00000 0.01840 0.01789 0.01782 D23 -1.64193 -0.01106 0.00000 0.02600 0.02580 -1.61612 D24 1.49953 -0.00212 0.00000 0.00770 0.00757 1.50710 D25 -1.38915 -0.02643 0.00000 0.00187 0.00231 -1.38684 D26 1.75231 -0.01750 0.00000 -0.01643 -0.01593 1.73638 D27 -0.67082 -0.02732 0.00000 -0.01217 -0.01221 -0.68303 D28 2.47080 0.00767 0.00000 -0.03129 -0.03090 2.43990 D29 0.63299 -0.00783 0.00000 -0.01043 -0.01086 0.62213 D30 1.12593 -0.01267 0.00000 -0.05348 -0.05239 1.07354 D31 0.07614 0.01012 0.00000 0.02253 0.02192 0.09806 D32 1.92072 -0.01594 0.00000 -0.00060 -0.00052 1.92020 D33 -2.61679 0.00677 0.00000 -0.01118 -0.01117 -2.62795 D34 1.96834 -0.00025 0.00000 0.02593 0.02539 1.99373 D35 -2.47026 -0.02632 0.00000 0.00280 0.00295 -2.46731 D36 -0.72458 -0.00361 0.00000 -0.00778 -0.00770 -0.73228 D37 -2.23008 0.00090 0.00000 0.00045 -0.00024 -2.23032 D38 -0.38550 -0.02516 0.00000 -0.02269 -0.02268 -0.40818 D39 1.36018 -0.00246 0.00000 -0.03326 -0.03333 1.32685 D40 -0.00005 -0.00728 0.00000 -0.01370 -0.01376 -0.01381 D41 -3.14152 -0.01544 0.00000 0.00302 0.00301 -3.13852 D42 -0.18895 -0.02404 0.00000 0.02121 0.02117 -0.16778 D43 2.02592 -0.02770 0.00000 0.00833 0.00792 2.03384 D44 0.09805 -0.01518 0.00000 -0.02879 -0.02833 0.06972 D45 -2.21205 -0.01560 0.00000 -0.02572 -0.02559 -2.23764 D46 -0.66020 -0.01329 0.00000 -0.02307 -0.02320 -0.68340 D47 1.42719 0.00955 0.00000 0.01891 0.01889 1.44608 D48 -2.77026 0.00114 0.00000 0.00084 0.00090 -2.76936 D49 0.59736 0.00787 0.00000 -0.02303 -0.02201 0.57534 D50 2.69651 0.00470 0.00000 -0.03097 -0.02985 2.66666 D51 -1.56136 0.00045 0.00000 -0.03104 -0.02992 -1.59127 D52 -0.73528 0.00164 0.00000 0.03212 0.03197 -0.70331 D53 1.36387 -0.00152 0.00000 0.02419 0.02414 1.38801 D54 -2.89399 -0.00578 0.00000 0.02411 0.02407 -2.86992 D55 1.36428 0.01781 0.00000 -0.01733 -0.01867 1.34561 D56 -2.81976 0.01464 0.00000 -0.02526 -0.02651 -2.84627 D57 -0.79444 0.01039 0.00000 -0.02533 -0.02658 -0.82101 D58 -2.89358 0.00769 0.00000 0.01131 0.01123 -2.88234 D59 -0.79443 0.00452 0.00000 0.00338 0.00340 -0.79103 D60 1.23089 0.00027 0.00000 0.00331 0.00333 1.23422 D61 0.40752 -0.00079 0.00000 -0.00462 -0.00462 0.40290 D62 -1.36652 -0.01366 0.00000 -0.03257 -0.03354 -1.40006 D63 1.70663 0.00456 0.00000 0.01011 0.00960 1.71623 D64 2.29743 0.00288 0.00000 -0.03901 -0.03817 2.25926 D65 0.52338 -0.00999 0.00000 -0.06696 -0.06709 0.45630 D66 -2.68665 0.00823 0.00000 -0.02428 -0.02395 -2.71060 D67 0.18641 0.00373 0.00000 -0.00374 -0.00348 0.18292 D68 -1.58764 -0.00914 0.00000 -0.03169 -0.03240 -1.62003 D69 1.48552 0.00909 0.00000 0.01099 0.01074 1.49625 D70 -1.83659 0.00048 0.00000 -0.02598 -0.02546 -1.86205 D71 2.67255 -0.01239 0.00000 -0.05393 -0.05438 2.61817 D72 -0.53748 0.00583 0.00000 -0.01125 -0.01124 -0.54873 D73 -0.59282 -0.01992 0.00000 -0.02317 -0.02342 -0.61624 D74 0.52457 0.02463 0.00000 0.03195 0.03204 0.55662 D75 -2.68647 -0.00084 0.00000 0.00041 0.00046 -2.68600 D76 -2.70316 -0.01510 0.00000 -0.01694 -0.01719 -2.72035 D77 -1.58577 0.02946 0.00000 0.03818 0.03827 -1.54749 D78 1.48638 0.00398 0.00000 0.00664 0.00669 1.49307 D79 1.55665 -0.01703 0.00000 -0.01797 -0.01822 1.53843 D80 2.67404 0.02753 0.00000 0.03714 0.03724 2.71129 D81 -0.53700 0.00205 0.00000 0.00561 0.00566 -0.53133 D82 -0.03426 -0.00866 0.00000 -0.03730 -0.03728 -0.07154 D83 3.08691 -0.01311 0.00000 -0.02462 -0.02442 3.06249 D84 -3.10488 0.01685 0.00000 -0.00491 -0.00479 -3.10967 D85 0.01628 0.01241 0.00000 0.00777 0.00807 0.02435 D86 0.67310 0.00940 0.00000 -0.00288 -0.00252 0.67058 D87 -2.44726 0.01206 0.00000 0.01085 0.01100 -2.43626 D88 -0.24036 -0.00308 0.00000 -0.00348 -0.00295 -0.24331 D89 2.92246 -0.00042 0.00000 0.01025 0.01057 2.93303 D90 2.92122 0.00104 0.00000 -0.01603 -0.01559 2.90563 D91 -0.19914 0.00370 0.00000 -0.00231 -0.00207 -0.20121 D92 -1.59397 0.00170 0.00000 -0.00359 -0.00378 -1.59776 D93 -0.03308 0.01482 0.00000 0.05969 0.05998 0.02689 D94 -3.10475 -0.00361 0.00000 0.01600 0.01587 -3.08888 D95 1.52593 -0.00101 0.00000 -0.01755 -0.01750 1.50842 D96 3.08681 0.01211 0.00000 0.04573 0.04626 3.13307 D97 0.01515 -0.00632 0.00000 0.00204 0.00215 0.01730 Item Value Threshold Converged? Maximum Force 0.127400 0.000450 NO RMS Force 0.026150 0.000300 NO Maximum Displacement 0.090337 0.001800 NO RMS Displacement 0.024910 0.001200 NO Predicted change in Energy=-8.545499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325703 1.164653 0.210703 2 6 0 0.541332 -0.077507 0.424964 3 6 0 -0.769720 0.259442 0.388207 4 6 0 -0.871616 1.741860 0.175258 5 8 0 0.420275 2.232772 0.064140 6 1 0 0.990279 -1.038720 0.560776 7 1 0 -1.645073 -0.332228 0.467828 8 8 0 -1.844168 2.435505 0.086802 9 8 0 2.512510 1.328186 0.157471 10 6 0 -0.853074 -0.506517 -1.103381 11 6 0 0.451040 -1.214595 -1.467786 12 6 0 1.173409 -1.763659 -0.246795 13 6 0 0.491950 -2.199214 0.838087 14 6 0 -0.958598 -2.056214 0.869416 15 6 0 -1.594986 -1.258363 -0.019537 16 1 0 0.229968 -2.059296 -2.140572 17 1 0 1.097026 -0.534582 -2.034245 18 1 0 -0.630173 0.462278 -0.707470 19 1 0 -1.471829 -0.358941 -2.001681 20 1 0 0.994545 -2.659230 1.684491 21 1 0 -1.516961 -2.577811 1.642263 22 1 0 -2.673118 -1.122659 0.046655 23 1 0 2.252524 -1.886889 -0.304992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484624 0.000000 3 C 2.289478 1.354158 0.000000 4 C 2.272143 2.317083 1.501098 0.000000 5 O 1.407891 2.341418 2.327046 1.386480 0.000000 6 H 2.256083 1.069545 2.193764 3.368516 3.357709 7 H 3.336507 2.201611 1.059555 2.232863 3.317809 8 O 3.417381 3.481407 2.445513 1.197841 2.273613 9 O 1.199203 2.435789 3.459550 3.409363 2.281323 10 C 3.044125 2.112879 1.678831 2.586592 3.238554 11 C 3.040260 2.209892 2.666036 3.631754 3.772544 12 C 2.967745 1.921949 2.876093 4.080308 4.078645 13 C 3.521982 2.162116 2.799855 4.222644 4.499625 14 C 4.003239 2.522421 2.372657 3.861967 4.576589 15 C 3.801900 2.481100 1.775120 3.092337 4.031911 16 H 4.137992 3.256749 3.573604 4.585340 4.828957 17 H 2.824798 2.562308 3.159666 3.733583 3.538285 18 H 2.271964 1.716449 1.122998 1.573161 2.198516 19 H 3.878423 3.165538 2.566499 3.084264 3.816367 20 H 4.111423 2.908110 3.648510 5.012977 5.185269 21 H 4.912855 3.459756 3.190773 4.607400 5.420800 22 H 4.609693 3.401198 2.376927 3.386357 4.563804 23 H 3.230611 2.595164 3.771103 4.812350 4.523826 6 7 8 9 10 6 H 0.000000 7 H 2.729991 0.000000 8 O 4.508766 2.800922 0.000000 9 O 2.842900 4.487627 4.495752 0.000000 10 C 2.539805 1.768145 3.324800 4.035225 0.000000 11 C 2.106365 2.986446 4.583443 3.654703 1.528031 12 C 1.100565 3.240913 5.181701 3.393542 2.533925 13 C 1.293050 2.861747 5.244282 4.121704 2.905789 14 C 2.220062 1.898591 4.644595 4.899961 2.510901 15 C 2.658684 1.047740 3.703790 4.857272 1.513415 16 H 2.986123 3.647231 5.428302 4.686794 2.158673 17 H 2.645692 3.717584 4.687310 3.205795 2.161061 18 H 2.547019 1.744302 2.449138 3.372592 1.070044 19 H 3.618046 2.475722 3.508465 4.835628 1.100717 20 H 1.972006 3.723277 6.047084 4.531610 3.977449 21 H 3.134433 2.537391 5.259264 5.805003 3.502794 22 H 3.700249 1.363467 3.653669 5.736693 2.239369 23 H 1.749916 4.266788 5.968205 3.258553 3.491073 11 12 13 14 15 11 C 0.000000 12 C 1.521219 0.000000 13 C 2.507628 1.353167 0.000000 14 C 2.856206 2.424246 1.457916 0.000000 15 C 2.507102 2.823293 2.444591 1.353438 0.000000 16 H 1.102286 2.136323 2.993430 3.236159 2.910454 17 H 1.095716 2.170586 3.374524 3.869393 3.439453 18 H 2.135182 2.901710 3.275888 2.989521 2.089192 19 H 2.171316 3.471331 3.912456 3.374513 2.180142 20 H 3.509874 2.136330 1.086561 2.200623 3.401737 21 H 3.924766 3.386661 2.196762 1.086796 2.123349 22 H 3.473088 3.910595 3.435548 2.118500 1.088652 23 H 2.247090 1.087686 2.122214 3.423333 3.908946 16 17 18 19 20 16 H 0.000000 17 H 1.757228 0.000000 18 H 3.025220 2.395261 0.000000 19 H 2.409691 2.575059 1.748647 0.000000 20 H 3.946594 4.284114 4.254997 4.996218 0.000000 21 H 4.198864 4.952215 3.943321 4.266585 2.513180 22 H 3.753552 4.346258 2.693390 2.494401 4.300617 23 H 2.736752 2.480772 3.740389 4.368545 2.477310 21 22 23 21 H 0.000000 22 H 2.449516 0.000000 23 H 4.298627 4.996963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.159870 1.324606 -0.222431 2 6 0 -0.081641 0.537338 -0.429719 3 6 0 0.255978 -0.773068 -0.378807 4 6 0 1.738226 -0.871900 -0.163247 5 8 0 2.228323 0.421361 -0.065225 6 1 0 -1.042952 0.984300 -0.571256 7 1 0 -0.335135 -1.649538 -0.449825 8 8 0 2.432303 -1.843083 -0.063830 9 8 0 1.322705 2.511998 -0.181528 10 6 0 -0.511504 -0.841135 1.112775 11 6 0 -1.220669 0.466353 1.462687 12 6 0 -1.768839 1.175523 0.233583 13 6 0 -2.202885 0.482440 -0.844517 14 6 0 -2.059069 -0.968279 -0.860421 15 6 0 -1.261809 -1.594832 0.036017 16 1 0 -2.065957 0.251912 2.136880 17 1 0 -0.541600 1.118643 2.023023 18 1 0 0.457586 -0.621880 0.715552 19 1 0 -0.364538 -1.450316 2.017694 20 1 0 -2.662283 0.975840 -1.696647 21 1 0 -2.579551 -1.535037 -1.627890 22 1 0 -1.125453 -2.673526 -0.018676 23 1 0 -1.892713 2.255123 0.280286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3370957 0.9192032 0.6645045 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 854.6572793008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986151. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.981175951 A.U. after 19 cycles Convg = 0.3043D-08 -V/T = 2.0033 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 -0.015010499 -0.034406495 0.018641493 2 6 0.114179423 0.193936668 0.115401950 3 6 0.043521090 0.148935483 0.086523736 4 6 0.022918433 0.055529681 -0.002567048 5 8 -0.012198365 0.017718293 0.006296824 6 1 0.019641348 0.119495496 0.100026933 7 1 -0.057501965 0.109329455 0.127957938 8 8 -0.014301811 0.000956858 0.005929229 9 8 0.013379318 0.006522431 -0.007444209 10 6 -0.041832643 -0.098099596 -0.140813515 11 6 0.004045226 -0.010658068 -0.021613171 12 6 0.027724465 -0.100158604 -0.112579056 13 6 -0.071817661 -0.185166194 0.030761831 14 6 0.039696197 -0.069832791 0.010531026 15 6 -0.040542842 -0.183085608 -0.077612628 16 1 -0.008965605 0.002545209 -0.001516222 17 1 0.000822716 -0.001880562 0.000221273 18 1 -0.009161153 0.030874254 -0.119476897 19 1 -0.008221312 0.000260181 -0.002786717 20 1 -0.000128627 -0.002143087 -0.004691140 21 1 0.000880330 0.005815423 0.000928048 22 1 -0.006097025 -0.011908238 -0.012801620 23 1 -0.001029038 0.005419813 0.000681944 ------------------------------------------------------------------- Cartesian Forces: Max 0.193936668 RMS 0.067839844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.137561999 RMS 0.028741188 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-02 DEPred=-8.55D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D-01 1.1780D+00 Trust test= 1.00D+00 RLast= 3.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04733888 RMS(Int)= 0.00748848 Iteration 2 RMS(Cart)= 0.00778246 RMS(Int)= 0.00344241 Iteration 3 RMS(Cart)= 0.00003442 RMS(Int)= 0.00344228 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00344228 Iteration 1 RMS(Cart)= 0.00023699 RMS(Int)= 0.00028738 Iteration 2 RMS(Cart)= 0.00014047 RMS(Int)= 0.00031994 Iteration 3 RMS(Cart)= 0.00008439 RMS(Int)= 0.00036442 Iteration 4 RMS(Cart)= 0.00005114 RMS(Int)= 0.00039709 Iteration 5 RMS(Cart)= 0.00003115 RMS(Int)= 0.00041838 Iteration 6 RMS(Cart)= 0.00001903 RMS(Int)= 0.00043174 Iteration 7 RMS(Cart)= 0.00001164 RMS(Int)= 0.00043999 Iteration 8 RMS(Cart)= 0.00000713 RMS(Int)= 0.00044506 Iteration 9 RMS(Cart)= 0.00000437 RMS(Int)= 0.00044815 Iteration 10 RMS(Cart)= 0.00000267 RMS(Int)= 0.00045004 Iteration 11 RMS(Cart)= 0.00000164 RMS(Int)= 0.00045119 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00045190 Iteration 13 RMS(Cart)= 0.00000061 RMS(Int)= 0.00045233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80553 -0.01499 -0.02589 0.00000 -0.02575 2.77978 R2 2.66053 0.03139 0.05291 0.00000 0.05330 2.71383 R3 2.26617 0.01446 0.00557 0.00000 0.00557 2.27173 R4 2.55899 0.07597 0.06971 0.00000 0.06869 2.62767 R5 2.02115 0.04399 -0.04786 0.00000 -0.04841 1.97274 R6 3.63196 0.10746 0.00000 0.00000 0.00000 3.63196 R7 2.83666 0.04621 0.03634 0.00000 0.03605 2.87271 R8 2.00227 0.04323 -0.08561 0.00000 -0.08716 1.91511 R9 3.17253 0.12209 0.29399 0.00000 0.29299 3.46552 R10 3.35449 0.13207 0.00002 0.00000 0.00000 3.35449 R11 2.12216 0.09890 0.26226 0.00000 0.27448 2.39664 R12 2.62007 0.00343 -0.02793 0.00000 -0.02782 2.59225 R13 2.26359 0.01173 0.00034 0.00000 0.00034 2.26393 R14 2.07977 0.09357 0.09478 0.00000 0.09853 2.17829 R15 2.44351 0.12044 0.18247 0.00000 0.18164 2.62515 R16 1.97994 0.13756 0.16032 0.00000 0.15568 2.13562 R17 2.88756 0.00411 -0.04502 0.00000 -0.04458 2.84298 R18 2.85994 0.03681 0.00488 0.00000 -0.00210 2.85784 R19 2.02209 0.05052 -0.12704 0.00000 -0.14397 1.87811 R20 2.08005 0.00693 0.01631 0.00000 0.01631 2.09637 R21 2.87469 0.03549 0.03427 0.00000 0.03317 2.90785 R22 2.08302 0.00077 -0.00527 0.00000 -0.00527 2.07775 R23 2.07060 -0.00080 -0.00232 0.00000 -0.00232 2.06828 R24 2.55712 0.05776 0.03748 0.00000 0.03361 2.59072 R25 2.05543 -0.00167 -0.00079 0.00000 -0.00079 2.05464 R26 2.75506 -0.02373 -0.03523 0.00000 -0.03516 2.71991 R27 2.05330 -0.00281 -0.00458 0.00000 -0.00458 2.04872 R28 2.55763 0.05966 0.03823 0.00000 0.03856 2.59619 R29 2.05375 -0.00258 -0.00363 0.00000 -0.00363 2.05012 R30 2.05725 0.00378 0.00287 0.00000 0.00287 2.06012 A1 1.88600 0.00578 0.01815 0.00000 0.01811 1.90411 A2 2.26969 0.00346 0.00999 0.00000 0.01000 2.27969 A3 2.12749 -0.00924 -0.02813 0.00000 -0.02812 2.09938 A4 1.87487 0.00176 -0.02508 0.00000 -0.02535 1.84952 A5 2.15136 0.04244 0.04276 0.00000 0.04378 2.19514 A6 2.25682 -0.04440 -0.01797 0.00000 -0.01956 2.23725 A7 1.89157 -0.01659 0.00833 0.00000 0.00815 1.89972 A8 2.29011 0.01377 0.04861 0.00000 0.04812 2.33822 A9 1.52945 0.02004 0.00458 0.00000 0.00499 1.53444 A10 1.52190 0.01639 0.00205 0.00000 0.00472 1.52662 A11 2.10139 0.00320 -0.05719 0.00000 -0.05710 2.04429 A12 1.89775 0.01458 -0.04851 0.00000 -0.04333 1.85441 A13 1.25734 0.02277 0.09887 0.00000 0.08687 1.34421 A14 1.33972 -0.00597 0.02076 0.00000 0.01658 1.35630 A15 1.85130 -0.01837 -0.11464 0.00000 -0.10221 1.74909 A16 1.87317 -0.00316 -0.00754 0.00000 -0.00847 1.86469 A17 2.26200 -0.00792 -0.00535 0.00000 -0.00532 2.25668 A18 2.14787 0.01120 0.01259 0.00000 0.01262 2.16049 A19 1.89892 0.01193 0.00564 0.00000 0.00557 1.90449 A20 2.17566 -0.01527 -0.04457 0.00000 -0.04634 2.12931 A21 2.30776 0.03656 0.00965 0.00000 0.00437 2.31213 A22 2.00331 -0.01868 -0.05826 0.00000 -0.05383 1.94948 A23 1.96160 -0.00914 -0.04907 0.00000 -0.04980 1.91180 A24 1.17528 0.01552 -0.07407 0.00000 -0.07187 1.10341 A25 2.33481 -0.00250 0.05795 0.00000 0.05480 2.38961 A26 1.93796 -0.02656 -0.03065 0.00000 -0.03450 1.90346 A27 1.90710 -0.00031 -0.01002 0.00000 -0.00880 1.89829 A28 1.92545 0.01196 0.01340 0.00000 0.01341 1.93886 A29 1.86181 0.02322 -0.06117 0.00000 -0.07061 1.79120 A30 1.95572 0.00284 0.04156 0.00000 0.04370 1.99942 A31 1.87305 -0.01035 0.04776 0.00000 0.05233 1.92538 A32 1.96180 0.01035 0.01670 0.00000 0.01640 1.97820 A33 1.90657 -0.00571 -0.00994 0.00000 -0.01018 1.89639 A34 1.91651 -0.00495 -0.00452 0.00000 -0.00423 1.91228 A35 1.88446 -0.00490 -0.01567 0.00000 -0.01479 1.86967 A36 1.93798 0.00203 0.00563 0.00000 0.00498 1.94296 A37 1.85280 0.00257 0.00675 0.00000 0.00670 1.85950 A38 1.84647 0.02023 0.06495 0.00000 0.06468 1.91115 A39 1.85352 -0.02467 -0.06460 0.00000 -0.06504 1.78848 A40 2.11828 0.01184 0.03342 0.00000 0.03108 2.14936 A41 2.05903 -0.00191 -0.02369 0.00000 -0.02247 2.03656 A42 2.10141 -0.01192 -0.01441 0.00000 -0.01577 2.08565 A43 1.87551 -0.00199 -0.01638 0.00000 -0.01551 1.86000 A44 1.94848 -0.00797 -0.01705 0.00000 -0.01769 1.93079 A45 2.07912 -0.02501 -0.05559 0.00000 -0.05690 2.02222 A46 2.12688 0.01969 0.03966 0.00000 0.03984 2.16672 A47 2.07716 0.00531 0.01623 0.00000 0.01692 2.09408 A48 2.10776 0.00700 0.00160 0.00000 0.00054 2.10830 A49 2.07074 -0.00253 0.00336 0.00000 0.00354 2.07428 A50 2.10415 -0.00455 -0.00562 0.00000 -0.00513 2.09902 A51 1.48814 0.00185 0.09280 0.00000 0.09281 1.58095 A52 1.81114 0.00880 0.00052 0.00000 -0.00654 1.80460 A53 1.38390 0.00112 -0.02846 0.00000 -0.02585 1.35805 A54 2.13262 0.01790 0.06173 0.00000 0.05774 2.19037 A55 2.05681 -0.01078 -0.02827 0.00000 -0.02882 2.02799 A56 2.09348 -0.00674 -0.02989 0.00000 -0.03033 2.06314 D1 0.01145 0.00822 0.02281 0.00000 0.02254 0.03399 D2 3.13628 -0.00370 -0.01066 0.00000 -0.01137 3.12491 D3 -3.13102 0.01007 0.02114 0.00000 0.02125 -3.10978 D4 -0.00619 -0.00185 -0.01233 0.00000 -0.01267 -0.01885 D5 0.00227 -0.00080 0.00453 0.00000 0.00466 0.00693 D6 -3.13853 -0.00248 0.00604 0.00000 0.00578 -3.13275 D7 -0.01954 -0.01163 -0.03893 0.00000 -0.03884 -0.05838 D8 3.10510 0.01513 -0.07289 0.00000 -0.07189 3.03321 D9 1.88223 0.00936 -0.08799 0.00000 -0.08241 1.79982 D10 1.20267 0.02164 0.06598 0.00000 0.05428 1.25695 D11 3.14016 0.00009 -0.00276 0.00000 -0.00464 3.13552 D12 -0.01839 0.02685 -0.03672 0.00000 -0.03770 -0.05608 D13 -1.24125 0.02108 -0.05183 0.00000 -0.04821 -1.28947 D14 -1.92081 0.03336 0.10215 0.00000 0.08847 -1.83234 D15 -1.63687 -0.00815 0.01105 0.00000 0.01263 -1.62424 D16 3.05503 0.03299 0.15454 0.00000 0.14968 -3.07847 D17 1.48406 -0.02209 -0.03023 0.00000 -0.02870 1.45537 D18 -0.10722 0.01906 0.11327 0.00000 0.10836 0.00113 D19 0.02140 0.01129 0.04263 0.00000 0.04308 0.06448 D20 -3.13857 0.01910 0.00616 0.00000 0.00699 -3.13158 D21 -3.10541 -0.01219 0.07225 0.00000 0.06873 -3.03668 D22 0.01782 -0.00438 0.03578 0.00000 0.03264 0.05045 D23 -1.61612 -0.01022 0.05160 0.00000 0.05029 -1.56583 D24 1.50710 -0.00241 0.01513 0.00000 0.01420 1.52130 D25 -1.38684 -0.02231 0.00461 0.00000 0.00745 -1.37940 D26 1.73638 -0.01450 -0.03186 0.00000 -0.02865 1.70773 D27 -0.68303 -0.02367 -0.02442 0.00000 -0.02466 -0.70769 D28 2.43990 0.00563 -0.06179 0.00000 -0.05919 2.38071 D29 0.62213 -0.00777 -0.02172 0.00000 -0.02396 0.59816 D30 1.07354 -0.01170 -0.10477 0.00000 -0.09871 0.97483 D31 0.09806 0.01042 0.04384 0.00000 0.04031 0.13837 D32 1.92020 -0.01167 -0.00104 0.00000 -0.00044 1.91977 D33 -2.62795 0.00699 -0.02234 0.00000 -0.02224 -2.65019 D34 1.99373 0.00078 0.05078 0.00000 0.04759 2.04132 D35 -2.46731 -0.02131 0.00590 0.00000 0.00685 -2.46046 D36 -0.73228 -0.00265 -0.01540 0.00000 -0.01495 -0.74724 D37 -2.23032 0.00137 -0.00048 0.00000 -0.00441 -2.23474 D38 -0.40818 -0.02072 -0.04536 0.00000 -0.04516 -0.45334 D39 1.32685 -0.00206 -0.06666 0.00000 -0.06696 1.25989 D40 -0.01381 -0.00628 -0.02752 0.00000 -0.02785 -0.04166 D41 -3.13852 -0.01322 0.00601 0.00000 0.00597 -3.13255 D42 -0.16778 -0.01868 0.04235 0.00000 0.04198 -0.12580 D43 2.03384 -0.02336 0.01584 0.00000 0.01315 2.04699 D44 0.06972 -0.01610 -0.05665 0.00000 -0.05386 0.01586 D45 -2.23764 -0.01529 -0.05118 0.00000 -0.05027 -2.28791 D46 -0.68340 -0.01076 -0.04641 0.00000 -0.04711 -0.73051 D47 1.44608 0.00862 0.03779 0.00000 0.03692 1.48301 D48 -2.76936 0.00114 0.00180 0.00000 0.00191 -2.76745 D49 0.57534 0.00806 -0.04403 0.00000 -0.03819 0.53716 D50 2.66666 0.00465 -0.05969 0.00000 -0.05329 2.61337 D51 -1.59127 0.00170 -0.05983 0.00000 -0.05337 -1.64464 D52 -0.70331 0.00162 0.06395 0.00000 0.06293 -0.64037 D53 1.38801 -0.00179 0.04828 0.00000 0.04783 1.43584 D54 -2.86992 -0.00474 0.04814 0.00000 0.04775 -2.82218 D55 1.34561 0.01411 -0.03735 0.00000 -0.04513 1.30048 D56 -2.84627 0.01070 -0.05301 0.00000 -0.06023 -2.90649 D57 -0.82101 0.00775 -0.05315 0.00000 -0.06031 -0.88132 D58 -2.88234 0.00836 0.02247 0.00000 0.02200 -2.86035 D59 -0.79103 0.00496 0.00680 0.00000 0.00690 -0.78413 D60 1.23422 0.00200 0.00667 0.00000 0.00681 1.24104 D61 0.40290 -0.00065 -0.00925 0.00000 -0.00902 0.39388 D62 -1.40006 -0.01337 -0.06708 0.00000 -0.07300 -1.47306 D63 1.71623 0.00411 0.01919 0.00000 0.01603 1.73226 D64 2.25926 0.00200 -0.07634 0.00000 -0.07075 2.18850 D65 0.45630 -0.01072 -0.13417 0.00000 -0.13473 0.32157 D66 -2.71060 0.00676 -0.04790 0.00000 -0.04570 -2.75630 D67 0.18292 0.00307 -0.00696 0.00000 -0.00548 0.17744 D68 -1.62003 -0.00965 -0.06480 0.00000 -0.06945 -1.68949 D69 1.49625 0.00783 0.02148 0.00000 0.01957 1.51583 D70 -1.86205 -0.00011 -0.05092 0.00000 -0.04749 -1.90954 D71 2.61817 -0.01283 -0.10875 0.00000 -0.11146 2.50671 D72 -0.54873 0.00465 -0.02248 0.00000 -0.02243 -0.57116 D73 -0.61624 -0.01779 -0.04684 0.00000 -0.04846 -0.66471 D74 0.55662 0.02292 0.06409 0.00000 0.06440 0.62102 D75 -2.68600 -0.00022 0.00093 0.00000 0.00109 -2.68491 D76 -2.72035 -0.01380 -0.03438 0.00000 -0.03588 -2.75623 D77 -1.54749 0.02690 0.07655 0.00000 0.07698 -1.47051 D78 1.49307 0.00376 0.01339 0.00000 0.01368 1.50675 D79 1.53843 -0.01514 -0.03644 0.00000 -0.03795 1.50047 D80 2.71129 0.02556 0.07449 0.00000 0.07491 2.78620 D81 -0.53133 0.00242 0.01133 0.00000 0.01160 -0.51973 D82 -0.07154 -0.00951 -0.07456 0.00000 -0.07451 -0.14605 D83 3.06249 -0.01214 -0.04884 0.00000 -0.04742 3.01507 D84 -3.10967 0.01357 -0.00958 0.00000 -0.00922 -3.11890 D85 0.02435 0.01093 0.01615 0.00000 0.01786 0.04222 D86 0.67058 0.00883 -0.00504 0.00000 -0.00260 0.66798 D87 -2.43626 0.01179 0.02199 0.00000 0.02302 -2.41324 D88 -0.24331 -0.00240 -0.00589 0.00000 -0.00237 -0.24568 D89 2.93303 0.00056 0.02114 0.00000 0.02325 2.95628 D90 2.90563 0.00009 -0.03118 0.00000 -0.02837 2.87726 D91 -0.20121 0.00305 -0.00415 0.00000 -0.00275 -0.20397 D92 -1.59776 0.00228 -0.00757 0.00000 -0.00845 -1.60620 D93 0.02689 0.01519 0.11995 0.00000 0.12142 0.14831 D94 -3.08888 -0.00260 0.03175 0.00000 0.03071 -3.05817 D95 1.50842 -0.00070 -0.03501 0.00000 -0.03425 1.47417 D96 3.13307 0.01221 0.09251 0.00000 0.09561 -3.05450 D97 0.01730 -0.00557 0.00431 0.00000 0.00491 0.02221 Item Value Threshold Converged? Maximum Force 0.099013 0.000450 NO RMS Force 0.022014 0.000300 NO Maximum Displacement 0.178749 0.001800 NO RMS Displacement 0.049337 0.001200 NO Predicted change in Energy=-1.399619D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327661 1.181648 0.191415 2 6 0 0.597073 -0.059207 0.491998 3 6 0 -0.752130 0.276507 0.470753 4 6 0 -0.882261 1.772423 0.233641 5 8 0 0.386727 2.255869 0.039554 6 1 0 1.025857 -0.999787 0.637731 7 1 0 -1.611077 -0.256808 0.540274 8 8 0 -1.870380 2.445686 0.158843 9 8 0 2.506112 1.386376 0.070995 10 6 0 -0.854516 -0.515560 -1.180076 11 6 0 0.439880 -1.220817 -1.480888 12 6 0 1.149517 -1.754954 -0.224335 13 6 0 0.477306 -2.256539 0.860124 14 6 0 -0.952140 -2.088952 0.845355 15 6 0 -1.549938 -1.224816 -0.039720 16 1 0 0.227480 -2.086068 -2.125188 17 1 0 1.093777 -0.557436 -2.055561 18 1 0 -0.650012 0.375166 -0.789521 19 1 0 -1.469684 -0.402357 -2.096270 20 1 0 0.957542 -2.738984 1.703908 21 1 0 -1.548410 -2.614323 1.583868 22 1 0 -2.626349 -1.070618 0.037962 23 1 0 2.229211 -1.868180 -0.284257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470996 0.000000 3 C 2.285354 1.390505 0.000000 4 C 2.287915 2.368553 1.520172 0.000000 5 O 1.436094 2.368232 2.323963 1.371758 0.000000 6 H 2.246986 1.043928 2.195005 3.389595 3.371290 7 H 3.290447 2.217499 1.013433 2.177837 3.248921 8 O 3.438942 3.531827 2.460307 1.198022 2.268214 9 O 1.202148 2.431334 3.465221 3.414170 2.291025 10 C 3.086001 2.260796 1.833873 2.689653 3.272461 11 C 3.058855 2.294848 2.733454 3.694205 3.794985 12 C 2.971231 1.921948 2.868143 4.096371 4.091232 13 C 3.604359 2.231172 2.842436 4.298074 4.587304 14 C 4.040044 2.577749 2.403274 3.910153 4.617288 15 C 3.758333 2.500205 1.775120 3.082850 3.983983 16 H 4.153916 3.330830 3.644215 4.656560 4.854264 17 H 2.850967 2.642916 3.238070 3.817515 3.578283 18 H 2.350285 1.840160 1.268248 1.747320 2.302007 19 H 3.945594 3.329920 2.750518 3.240867 3.882547 20 H 4.218529 2.963085 3.679244 5.089142 5.295702 21 H 4.961865 3.510541 3.198434 4.637932 5.463371 22 H 4.553070 3.408746 2.348350 3.341110 4.488223 23 H 3.215666 2.557113 3.749415 4.816998 4.528506 6 7 8 9 10 6 H 0.000000 7 H 2.741338 0.000000 8 O 4.526457 2.741569 0.000000 9 O 2.864633 4.457748 4.503725 0.000000 10 C 2.659831 1.897087 3.404947 4.059108 0.000000 11 C 2.209247 3.036582 4.633494 3.670846 1.504439 12 C 1.152704 3.232638 5.187676 3.434461 2.542771 13 C 1.389169 2.909050 5.302297 4.243772 2.994524 14 C 2.267567 1.970793 4.677329 4.963572 2.566605 15 C 2.672882 1.130120 3.689810 4.825155 1.512305 16 H 3.074270 3.719028 5.491321 4.698217 2.128485 17 H 2.730222 3.760980 4.765350 3.208634 2.136370 18 H 2.595396 1.758235 2.583746 3.424054 0.993856 19 H 3.749588 2.644342 3.654784 4.868629 1.109350 20 H 2.041129 3.756734 6.104521 4.699263 4.067497 21 H 3.182569 2.578932 5.266693 5.893515 3.539163 22 H 3.701803 1.394769 3.598680 5.690348 2.220607 23 H 1.747063 4.245489 5.967614 3.285576 3.484457 11 12 13 14 15 11 C 0.000000 12 C 1.538770 0.000000 13 C 2.560168 1.370951 0.000000 14 C 2.846539 2.381755 1.439313 0.000000 15 C 2.456900 2.757206 2.446199 1.373845 0.000000 16 H 1.099498 2.138464 3.000594 3.196192 2.872307 17 H 1.094489 2.188731 3.430482 3.866088 3.390906 18 H 2.052563 2.845198 3.304247 2.972537 1.982930 19 H 2.166796 3.491972 3.996126 3.430104 2.216366 20 H 3.565913 2.173314 1.084137 2.192383 3.408871 21 H 3.909972 3.359602 2.180674 1.084875 2.137000 22 H 3.425087 3.846333 3.422723 2.119402 1.090171 23 H 2.247823 1.087267 2.128286 3.383158 3.841312 16 17 18 19 20 16 H 0.000000 17 H 1.758418 0.000000 18 H 2.934565 2.348064 0.000000 19 H 2.390833 2.568470 1.727426 0.000000 20 H 3.952375 4.348715 4.301087 5.078642 0.000000 21 H 4.146075 4.945441 3.921369 4.294462 2.511921 22 H 3.722190 4.299481 2.584749 2.517815 4.289884 23 H 2.728265 2.478866 3.684809 4.371938 2.515600 21 22 23 21 H 0.000000 22 H 2.436145 0.000000 23 H 4.279841 4.931165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.165317 1.327882 -0.223328 2 6 0 -0.071164 0.583369 -0.507307 3 6 0 0.269624 -0.763173 -0.442567 4 6 0 1.764798 -0.879905 -0.194067 5 8 0 2.242358 0.396413 -0.037005 6 1 0 -1.012630 1.003663 -0.670960 7 1 0 -0.260020 -1.625990 -0.488085 8 8 0 2.441465 -1.862529 -0.085308 9 8 0 1.364891 2.510308 -0.138481 10 6 0 -0.530477 -0.817531 1.206667 11 6 0 -1.242237 0.482730 1.463678 12 6 0 -1.772666 1.150949 0.183077 13 6 0 -2.266108 0.443458 -0.882511 14 6 0 -2.093101 -0.984163 -0.822594 15 6 0 -1.231210 -1.550786 0.084893 16 1 0 -2.109949 0.286933 2.109925 17 1 0 -0.584325 1.156770 2.021107 18 1 0 0.361442 -0.621661 0.814412 19 1 0 -0.419596 -1.403557 2.142048 20 1 0 -2.746075 0.895384 -1.743178 21 1 0 -2.612389 -1.605127 -1.544880 22 1 0 -1.072477 -2.628461 0.041393 23 1 0 -1.890349 2.231519 0.208929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3270906 0.8945912 0.6567329 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 847.1708869936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985859. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.116503047 A.U. after 18 cycles Convg = 0.6510D-08 -V/T = 2.0043 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 -0.001997476 -0.011528821 0.006604671 2 6 0.034080638 0.187217611 0.080397071 3 6 0.088346761 0.143902519 0.104747120 4 6 0.017990677 0.011209880 -0.014109352 5 8 0.001263369 0.006250348 0.008200762 6 1 0.030909679 0.084081767 0.092942777 7 1 -0.069170785 0.061352009 0.111967518 8 8 -0.012100621 0.002745305 0.006691312 9 8 0.002723163 0.002500013 -0.004260249 10 6 -0.039835362 -0.106572534 -0.137849644 11 6 0.008746479 -0.016969236 -0.016110061 12 6 0.018958859 -0.086615298 -0.087289363 13 6 -0.064497389 -0.139749724 -0.006303977 14 6 0.024480277 -0.056339702 0.000455326 15 6 -0.038828078 -0.136678487 -0.057549903 16 1 -0.004378750 -0.000770440 -0.000742383 17 1 0.002747225 -0.002567362 0.000928042 18 1 0.007092307 0.067249666 -0.081397897 19 1 -0.002860763 -0.005890353 0.003462495 20 1 0.002826537 -0.001520090 -0.004213114 21 1 -0.000970934 0.005373367 0.002013134 22 1 -0.005828999 -0.011719021 -0.008884150 23 1 0.000303186 0.005038582 0.000299865 ------------------------------------------------------------------- Cartesian Forces: Max 0.187217611 RMS 0.057955427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118390725 RMS 0.023143544 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.881 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.45476. Iteration 1 RMS(Cart)= 0.06218587 RMS(Int)= 0.02013655 Iteration 2 RMS(Cart)= 0.01893138 RMS(Int)= 0.00745813 Iteration 3 RMS(Cart)= 0.00018161 RMS(Int)= 0.00745630 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00745630 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00745630 Iteration 1 RMS(Cart)= 0.00064101 RMS(Int)= 0.00077909 Iteration 2 RMS(Cart)= 0.00038545 RMS(Int)= 0.00086693 Iteration 3 RMS(Cart)= 0.00023458 RMS(Int)= 0.00098869 Iteration 4 RMS(Cart)= 0.00014383 RMS(Int)= 0.00107934 Iteration 5 RMS(Cart)= 0.00008856 RMS(Int)= 0.00113917 Iteration 6 RMS(Cart)= 0.00005465 RMS(Int)= 0.00117715 Iteration 7 RMS(Cart)= 0.00003377 RMS(Int)= 0.00120087 Iteration 8 RMS(Cart)= 0.00002087 RMS(Int)= 0.00121557 Iteration 9 RMS(Cart)= 0.00001290 RMS(Int)= 0.00122466 Iteration 10 RMS(Cart)= 0.00000797 RMS(Int)= 0.00123026 Iteration 11 RMS(Cart)= 0.00000492 RMS(Int)= 0.00123371 Iteration 12 RMS(Cart)= 0.00000304 RMS(Int)= 0.00123584 Iteration 13 RMS(Cart)= 0.00000188 RMS(Int)= 0.00123715 Iteration 14 RMS(Cart)= 0.00000116 RMS(Int)= 0.00123795 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00123845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77978 -0.00661 -0.03746 0.00000 -0.03714 2.74264 R2 2.71383 0.00769 0.07753 0.00000 0.07834 2.79216 R3 2.27173 0.00353 0.00810 0.00000 0.00810 2.27983 R4 2.62767 0.02630 0.09992 0.00000 0.09748 2.72515 R5 1.97274 0.04667 -0.07042 0.00000 -0.07220 1.90054 R6 3.63196 0.10139 0.00000 0.00000 0.00000 3.63196 R7 2.87271 0.01398 0.05244 0.00000 0.05184 2.92455 R8 1.91511 0.06082 -0.12679 0.00000 -0.13147 1.78364 R9 3.46552 0.10823 0.42622 0.00000 0.41365 3.87916 R10 3.35449 0.11839 0.00000 0.00000 0.00000 3.35449 R11 2.39664 0.08120 0.39931 0.00000 0.42467 2.82131 R12 2.59225 0.00610 -0.04047 0.00000 -0.04026 2.55199 R13 2.26393 0.01110 0.00050 0.00000 0.00050 2.26443 R14 2.17829 0.07411 0.14334 0.00000 0.15176 2.33006 R15 2.62515 0.09367 0.26424 0.00000 0.25994 2.88509 R16 2.13562 0.10237 0.22647 0.00000 0.21194 2.34755 R17 2.84298 0.01059 -0.06486 0.00000 -0.06417 2.77880 R18 2.85784 0.03512 -0.00305 0.00000 -0.01727 2.84057 R19 1.87811 0.06923 -0.20945 0.00000 -0.23452 1.64359 R20 2.09637 -0.00187 0.02373 0.00000 0.02373 2.12010 R21 2.90785 0.01774 0.04825 0.00000 0.04526 2.95311 R22 2.07775 0.00190 -0.00766 0.00000 -0.00766 2.07009 R23 2.06828 -0.00041 -0.00337 0.00000 -0.00337 2.06491 R24 2.59072 0.03709 0.04889 0.00000 0.04113 2.63185 R25 2.05464 -0.00024 -0.00115 0.00000 -0.00115 2.05348 R26 2.71991 -0.01832 -0.05114 0.00000 -0.05072 2.66919 R27 2.04872 -0.00135 -0.00667 0.00000 -0.00667 2.04206 R28 2.59619 0.03432 0.05610 0.00000 0.05792 2.65411 R29 2.05012 -0.00069 -0.00528 0.00000 -0.00528 2.04483 R30 2.06012 0.00347 0.00417 0.00000 0.00417 2.06430 A1 1.90411 -0.00223 0.02634 0.00000 0.02624 1.93035 A2 2.27969 0.00417 0.01455 0.00000 0.01461 2.29430 A3 2.09938 -0.00194 -0.04090 0.00000 -0.04085 2.05853 A4 1.84952 0.00924 -0.03687 0.00000 -0.03743 1.81209 A5 2.19514 0.02127 0.06369 0.00000 0.06648 2.26162 A6 2.23725 -0.03094 -0.02846 0.00000 -0.03257 2.20468 A7 1.89972 -0.01390 0.01186 0.00000 0.01118 1.91090 A8 2.33822 0.01118 0.07000 0.00000 0.06960 2.40782 A9 1.53444 0.01386 0.00726 0.00000 0.00886 1.54330 A10 1.52662 0.01123 0.00687 0.00000 0.01069 1.53731 A11 2.04429 0.00341 -0.08307 0.00000 -0.08289 1.96140 A12 1.85441 0.01215 -0.06304 0.00000 -0.05234 1.80208 A13 1.34421 0.00530 0.12637 0.00000 0.09940 1.44361 A14 1.35630 -0.00647 0.02412 0.00000 0.01646 1.37275 A15 1.74909 -0.00480 -0.14869 0.00000 -0.11840 1.63069 A16 1.86469 0.00286 -0.01233 0.00000 -0.01441 1.85029 A17 2.25668 -0.00795 -0.00774 0.00000 -0.00775 2.24893 A18 2.16049 0.00546 0.01836 0.00000 0.01833 2.17882 A19 1.90449 0.00365 0.00810 0.00000 0.00781 1.91230 A20 2.12931 -0.00456 -0.06742 0.00000 -0.07086 2.05845 A21 2.31213 0.02036 0.00636 0.00000 -0.00395 2.30818 A22 1.94948 -0.01538 -0.07831 0.00000 -0.06799 1.88149 A23 1.91180 -0.00921 -0.07245 0.00000 -0.07237 1.83942 A24 1.10341 0.01311 -0.10455 0.00000 -0.10109 1.00232 A25 2.38961 -0.00008 0.07973 0.00000 0.07292 2.46253 A26 1.90346 -0.01646 -0.05019 0.00000 -0.05664 1.84682 A27 1.89829 -0.00196 -0.01281 0.00000 -0.01500 1.88329 A28 1.93886 0.00951 0.01951 0.00000 0.01872 1.95758 A29 1.79120 0.01851 -0.10272 0.00000 -0.12248 1.66873 A30 1.99942 -0.00262 0.06357 0.00000 0.06799 2.06742 A31 1.92538 -0.00678 0.07613 0.00000 0.08636 2.01174 A32 1.97820 0.00486 0.02386 0.00000 0.02231 2.00052 A33 1.89639 0.00003 -0.01480 0.00000 -0.01550 1.88089 A34 1.91228 -0.00293 -0.00615 0.00000 -0.00478 1.90750 A35 1.86967 -0.00519 -0.02151 0.00000 -0.01902 1.85065 A36 1.94296 0.00173 0.00724 0.00000 0.00580 1.94876 A37 1.85950 0.00124 0.00974 0.00000 0.00945 1.86895 A38 1.91115 0.01477 0.09409 0.00000 0.09174 2.00289 A39 1.78848 -0.01755 -0.09462 0.00000 -0.09442 1.69407 A40 2.14936 0.00373 0.04522 0.00000 0.03979 2.18916 A41 2.03656 -0.00111 -0.03269 0.00000 -0.02920 2.00736 A42 2.08565 -0.00536 -0.02293 0.00000 -0.02659 2.05906 A43 1.86000 0.00311 -0.02256 0.00000 -0.02158 1.83842 A44 1.93079 -0.00942 -0.02573 0.00000 -0.02684 1.90394 A45 2.02222 -0.00963 -0.08278 0.00000 -0.08540 1.93682 A46 2.16672 0.00874 0.05796 0.00000 0.05745 2.22417 A47 2.09408 0.00090 0.02461 0.00000 0.02638 2.12046 A48 2.10830 0.00459 0.00078 0.00000 0.00011 2.10841 A49 2.07428 -0.00033 0.00515 0.00000 0.00453 2.07882 A50 2.09902 -0.00442 -0.00747 0.00000 -0.00687 2.09215 A51 1.58095 0.00620 0.13502 0.00000 0.13483 1.71577 A52 1.80460 0.00512 -0.00952 0.00000 -0.02456 1.78004 A53 1.35805 0.00068 -0.03760 0.00000 -0.03200 1.32606 A54 2.19037 0.00674 0.08400 0.00000 0.07219 2.26256 A55 2.02799 -0.00318 -0.04192 0.00000 -0.04188 1.98611 A56 2.06314 -0.00444 -0.04413 0.00000 -0.04423 2.01891 D1 0.03399 0.00457 0.03279 0.00000 0.03250 0.06649 D2 3.12491 -0.00515 -0.01654 0.00000 -0.01837 3.10654 D3 -3.10978 0.00658 0.03091 0.00000 0.03141 -3.07837 D4 -0.01885 -0.00315 -0.01843 0.00000 -0.01946 -0.03831 D5 0.00693 -0.00124 0.00678 0.00000 0.00693 0.01386 D6 -3.13275 -0.00301 0.00840 0.00000 0.00778 -3.12497 D7 -0.05838 -0.00554 -0.05650 0.00000 -0.05659 -0.11496 D8 3.03321 0.01205 -0.10459 0.00000 -0.10127 2.93193 D9 1.79982 0.01123 -0.11989 0.00000 -0.10830 1.69152 D10 1.25695 0.00607 0.07896 0.00000 0.05188 1.30882 D11 3.13552 0.00242 -0.00675 0.00000 -0.01178 3.12374 D12 -0.05608 0.02002 -0.05484 0.00000 -0.05647 -0.11255 D13 -1.28947 0.01920 -0.07014 0.00000 -0.06349 -1.35296 D14 -1.83234 0.01403 0.12871 0.00000 0.09668 -1.73566 D15 -1.62424 -0.00412 0.01837 0.00000 0.02237 -1.60187 D16 -3.07847 0.02842 0.21775 0.00000 0.20490 -2.87357 D17 1.45537 -0.01436 -0.04175 0.00000 -0.03810 1.41726 D18 0.00113 0.01819 0.15763 0.00000 0.14443 0.14556 D19 0.06448 0.00467 0.06267 0.00000 0.06384 0.12832 D20 -3.13158 0.01265 0.01016 0.00000 0.01208 -3.11949 D21 -3.03668 -0.00992 0.09999 0.00000 0.09194 -2.94474 D22 0.05045 -0.00194 0.04748 0.00000 0.04018 0.09063 D23 -1.56583 -0.01063 0.07317 0.00000 0.06996 -1.49587 D24 1.52130 -0.00265 0.02066 0.00000 0.01820 1.53950 D25 -1.37940 -0.01340 0.01083 0.00000 0.01807 -1.36133 D26 1.70773 -0.00542 -0.04168 0.00000 -0.03369 1.67404 D27 -0.70769 -0.01718 -0.03588 0.00000 -0.03643 -0.74413 D28 2.38071 0.00119 -0.08611 0.00000 -0.07980 2.30091 D29 0.59816 -0.00906 -0.03486 0.00000 -0.03909 0.55907 D30 0.97483 -0.00277 -0.14361 0.00000 -0.13174 0.84308 D31 0.13837 0.00964 0.05864 0.00000 0.05162 0.18998 D32 1.91977 -0.00187 -0.00063 0.00000 0.00127 1.92103 D33 -2.65019 0.00743 -0.03235 0.00000 -0.03224 -2.68244 D34 2.04132 -0.00001 0.06923 0.00000 0.06251 2.10384 D35 -2.46046 -0.01152 0.00996 0.00000 0.01216 -2.44830 D36 -0.74724 -0.00223 -0.02175 0.00000 -0.02135 -0.76858 D37 -2.23474 0.00086 -0.00642 0.00000 -0.01443 -2.24916 D38 -0.45334 -0.01065 -0.06569 0.00000 -0.06477 -0.51812 D39 1.25989 -0.00135 -0.09741 0.00000 -0.09829 1.16160 D40 -0.04166 -0.00246 -0.04052 0.00000 -0.04121 -0.08287 D41 -3.13255 -0.00938 0.00868 0.00000 0.00885 -3.12370 D42 -0.12580 -0.01061 0.06107 0.00000 0.05977 -0.06603 D43 2.04699 -0.01457 0.01913 0.00000 0.01205 2.05904 D44 0.01586 -0.01584 -0.07835 0.00000 -0.07196 -0.05610 D45 -2.28791 -0.01245 -0.07313 0.00000 -0.07062 -2.35854 D46 -0.73051 -0.00385 -0.06853 0.00000 -0.06998 -0.80049 D47 1.48301 0.00607 0.05371 0.00000 0.04883 1.53184 D48 -2.76745 0.00095 0.00278 0.00000 0.00224 -2.76521 D49 0.53716 0.00703 -0.05555 0.00000 -0.04405 0.49311 D50 2.61337 0.00356 -0.07752 0.00000 -0.06481 2.54856 D51 -1.64464 0.00345 -0.07764 0.00000 -0.06472 -1.70936 D52 -0.64037 -0.00114 0.09155 0.00000 0.08902 -0.55135 D53 1.43584 -0.00460 0.06958 0.00000 0.06826 1.50410 D54 -2.82218 -0.00472 0.06946 0.00000 0.06835 -2.75382 D55 1.30048 0.01131 -0.06565 0.00000 -0.08141 1.21907 D56 -2.90649 0.00785 -0.08762 0.00000 -0.10217 -3.00866 D57 -0.88132 0.00774 -0.08774 0.00000 -0.10208 -0.98340 D58 -2.86035 0.00762 0.03200 0.00000 0.03053 -2.82982 D59 -0.78413 0.00416 0.01003 0.00000 0.00977 -0.77437 D60 1.24104 0.00405 0.00991 0.00000 0.00986 1.25089 D61 0.39388 0.00180 -0.01313 0.00000 -0.01181 0.38206 D62 -1.47306 -0.01078 -0.10619 0.00000 -0.12012 -1.59318 D63 1.73226 0.00602 0.02332 0.00000 0.01593 1.74819 D64 2.18850 0.00161 -0.10293 0.00000 -0.08873 2.09977 D65 0.32157 -0.01097 -0.19599 0.00000 -0.19704 0.12453 D66 -2.75630 0.00583 -0.06648 0.00000 -0.06099 -2.81729 D67 0.17744 0.00157 -0.00797 0.00000 -0.00486 0.17259 D68 -1.68949 -0.01101 -0.10104 0.00000 -0.11317 -1.80266 D69 1.51583 0.00579 0.02848 0.00000 0.02289 1.53871 D70 -1.90954 -0.00092 -0.06909 0.00000 -0.06030 -1.96985 D71 2.50671 -0.01350 -0.16215 0.00000 -0.16861 2.33810 D72 -0.57116 0.00330 -0.03264 0.00000 -0.03256 -0.60372 D73 -0.66471 -0.01139 -0.07050 0.00000 -0.07475 -0.73945 D74 0.62102 0.02089 0.09368 0.00000 0.09385 0.71487 D75 -2.68491 0.00114 0.00159 0.00000 0.00147 -2.68344 D76 -2.75623 -0.01086 -0.05220 0.00000 -0.05578 -2.81200 D77 -1.47051 0.02142 0.11199 0.00000 0.11282 -1.35768 D78 1.50675 0.00167 0.01990 0.00000 0.02044 1.52719 D79 1.50047 -0.01023 -0.05521 0.00000 -0.05899 1.44148 D80 2.78620 0.02205 0.10897 0.00000 0.10960 2.89580 D81 -0.51973 0.00230 0.01688 0.00000 0.01722 -0.50251 D82 -0.14605 -0.01198 -0.10839 0.00000 -0.10870 -0.25474 D83 3.01507 -0.01229 -0.06899 0.00000 -0.06518 2.94989 D84 -3.11890 0.00789 -0.01342 0.00000 -0.01386 -3.13276 D85 0.04222 0.00757 0.02598 0.00000 0.02966 0.07187 D86 0.66798 0.00810 -0.00378 0.00000 0.00294 0.67093 D87 -2.41324 0.01138 0.03349 0.00000 0.03636 -2.37689 D88 -0.24568 -0.00188 -0.00345 0.00000 0.00574 -0.23994 D89 2.95628 0.00140 0.03382 0.00000 0.03915 2.99543 D90 2.87726 -0.00148 -0.04127 0.00000 -0.03431 2.84295 D91 -0.20397 0.00180 -0.00400 0.00000 -0.00089 -0.20486 D92 -1.60620 0.00095 -0.01229 0.00000 -0.01338 -1.61958 D93 0.14831 0.01538 0.17663 0.00000 0.17940 0.32771 D94 -3.05817 -0.00167 0.04468 0.00000 0.04142 -3.01675 D95 1.47417 -0.00223 -0.04983 0.00000 -0.04665 1.42752 D96 -3.05450 0.01220 0.13909 0.00000 0.14613 -2.90837 D97 0.02221 -0.00485 0.00714 0.00000 0.00815 0.03036 Item Value Threshold Converged? Maximum Force 0.077584 0.000450 NO RMS Force 0.015798 0.000300 NO Maximum Displacement 0.274863 0.001800 NO RMS Displacement 0.070441 0.001200 NO Predicted change in Energy=-1.045764D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327031 1.197580 0.171991 2 6 0 0.681945 -0.034805 0.586101 3 6 0 -0.722133 0.294115 0.585464 4 6 0 -0.897487 1.808518 0.319167 5 8 0 0.331454 2.277858 0.013954 6 1 0 1.080744 -0.943713 0.748343 7 1 0 -1.548244 -0.159000 0.641143 8 8 0 -1.907942 2.450461 0.266459 9 8 0 2.484341 1.458876 -0.046730 10 6 0 -0.856831 -0.531941 -1.288925 11 6 0 0.420293 -1.229357 -1.500761 12 6 0 1.108466 -1.738953 -0.193542 13 6 0 0.455117 -2.329610 0.885308 14 6 0 -0.939474 -2.119112 0.808600 15 6 0 -1.475977 -1.170120 -0.076946 16 1 0 0.218096 -2.121286 -2.103732 17 1 0 1.087472 -0.591225 -2.085278 18 1 0 -0.685202 0.229715 -0.905660 19 1 0 -1.465374 -0.468389 -2.229306 20 1 0 0.903816 -2.838319 1.726498 21 1 0 -1.588752 -2.635460 1.503379 22 1 0 -2.549026 -0.988460 0.017176 23 1 0 2.188912 -1.839102 -0.252098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451343 0.000000 3 C 2.277341 1.442090 0.000000 4 C 2.311577 2.442068 1.547604 0.000000 5 O 1.477549 2.408030 2.317737 1.350456 0.000000 6 H 2.231137 1.005722 2.192969 3.416484 3.388109 7 H 3.213661 2.234322 0.943860 2.097207 3.140845 8 O 3.470401 3.603641 2.481478 1.198285 2.260186 9 O 1.206433 2.424910 3.469555 3.419487 2.304201 10 C 3.145596 2.476024 2.052765 2.839958 3.317301 11 C 3.083877 2.418762 2.824613 3.778541 3.821363 12 C 2.967257 1.921948 2.844523 4.107465 4.096533 13 C 3.702719 2.325319 2.891325 4.390234 4.690769 14 C 4.067279 2.650064 2.433247 3.958229 4.645435 15 C 3.677612 2.526895 1.775120 3.060039 3.894050 16 H 4.174149 3.435659 3.734965 4.749560 4.883637 17 H 2.890065 2.758681 3.345349 3.934487 3.634554 18 H 2.479351 2.040689 1.492971 2.009449 2.464584 19 H 4.042178 3.567280 3.009443 3.464321 3.975259 20 H 4.345582 3.034704 3.709153 5.178645 5.425466 21 H 4.996658 3.572237 3.189986 4.650715 5.481449 22 H 4.452702 3.416475 2.303364 3.262186 4.354998 23 H 3.184984 2.495799 3.704903 4.812206 4.524411 6 7 8 9 10 6 H 0.000000 7 H 2.745695 0.000000 8 O 4.548062 2.660649 0.000000 9 O 2.893900 4.399140 4.513699 0.000000 10 C 2.841516 2.083818 3.524028 4.082871 0.000000 11 C 2.361410 3.099767 4.699447 3.687967 1.470479 12 C 1.233014 3.201727 5.182809 3.484350 2.553259 13 C 1.526722 2.963886 5.368063 4.397621 3.111288 14 C 2.338050 2.059291 4.702429 5.025544 2.631644 15 C 2.696143 1.242272 3.662394 4.753593 1.503165 16 H 3.203931 3.808524 5.571239 4.710061 2.084561 17 H 2.855469 3.816699 4.873913 3.210893 2.101906 18 H 2.689094 1.813433 2.792968 3.506366 0.869752 19 H 3.946523 2.888264 3.865798 4.906958 1.121909 20 H 2.139539 3.790692 6.165135 4.910018 4.184738 21 H 3.249354 2.622584 5.243896 5.979675 3.571759 22 H 3.702950 1.441840 3.507036 5.597171 2.185825 23 H 1.740873 4.193680 5.954281 3.317546 3.472784 11 12 13 14 15 11 C 0.000000 12 C 1.562719 0.000000 13 C 2.627755 1.392716 0.000000 14 C 2.823788 2.311464 1.412472 0.000000 15 C 2.372045 2.648869 2.449382 1.404497 0.000000 16 H 1.095442 2.141906 3.005651 3.133951 2.807571 17 H 1.092704 2.212778 3.499463 3.849348 3.307535 18 H 1.924878 2.756812 3.325363 2.918960 1.808764 19 H 2.159998 3.518994 4.105271 3.497189 2.263889 20 H 3.638373 2.221945 1.080609 2.181173 3.420338 21 H 3.877918 3.310325 2.157072 1.082080 2.158094 22 H 3.343504 3.739637 3.402530 2.120232 1.092380 23 H 2.249214 1.086657 2.130806 3.315160 3.729561 16 17 18 19 20 16 H 0.000000 17 H 1.759898 0.000000 18 H 2.789001 2.282064 0.000000 19 H 2.362606 2.559854 1.687618 0.000000 20 H 3.956641 4.428634 4.343509 5.184401 0.000000 21 H 4.066980 4.921335 3.850857 4.317912 2.510743 22 H 3.665857 4.219268 2.410273 2.547834 4.273860 23 H 2.718877 2.476069 3.601066 4.375158 2.562176 21 22 23 21 H 0.000000 22 H 2.417341 0.000000 23 H 4.241065 4.821219 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.161602 1.335813 -0.226625 2 6 0 -0.056199 0.650790 -0.619183 3 6 0 0.290290 -0.746229 -0.530268 4 6 0 1.802590 -0.885107 -0.232378 5 8 0 2.251799 0.365974 0.005823 6 1 0 -0.967497 1.027011 -0.817856 7 1 0 -0.151519 -1.580202 -0.543150 8 8 0 2.456311 -1.881936 -0.110444 9 8 0 1.405009 2.507469 -0.073465 10 6 0 -0.562167 -0.780566 1.336810 11 6 0 -1.278689 0.497389 1.462258 12 6 0 -1.777130 1.099879 0.109241 13 6 0 -2.343202 0.375792 -0.937142 14 6 0 -2.116378 -1.008836 -0.774557 15 6 0 -1.174176 -1.479050 0.154833 16 1 0 -2.176993 0.319356 2.063379 17 1 0 -0.657872 1.206588 2.015091 18 1 0 0.202963 -0.621760 0.954940 19 1 0 -0.505156 -1.331333 2.312559 20 1 0 -2.844772 0.766914 -1.810737 21 1 0 -2.613997 -1.705073 -1.436770 22 1 0 -0.977649 -2.553255 0.127356 23 1 0 -1.891717 2.180452 0.101943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131043 0.8654496 0.6502433 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.1690814659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.202983704 A.U. after 19 cycles Convg = 0.5700D-08 -V/T = 2.0050 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 0.016476156 0.015409136 -0.006110827 2 6 -0.042878258 0.170702754 0.034594659 3 6 0.152206081 0.143318088 0.084172543 4 6 0.015450080 -0.039584634 -0.031284560 5 8 0.022425640 -0.003274067 0.011947274 6 1 0.050708241 0.033349748 0.088564903 7 1 -0.128745996 -0.007424434 0.111947287 8 8 -0.011998996 0.006001755 0.008796977 9 8 -0.006888587 -0.002868658 -0.000621785 10 6 -0.065732207 -0.243707200 -0.169664617 11 6 0.023061994 -0.036046486 -0.018039694 12 6 0.019103393 -0.048495990 -0.071899905 13 6 -0.069728591 -0.081185780 -0.032950672 14 6 0.015972411 -0.046097280 -0.001948143 15 6 -0.049572845 -0.085333405 -0.040287120 16 1 0.001311958 -0.005467584 -0.003169888 17 1 0.006725212 -0.003409688 0.002711543 18 1 0.049659816 0.246304335 0.025079786 19 1 0.003768161 -0.006011980 0.015027772 20 1 0.006040554 -0.002139753 -0.003432375 21 1 -0.003712936 0.005498872 0.004289144 22 1 -0.005760977 -0.013262951 -0.006043434 23 1 0.002109695 0.003725203 -0.001678868 ------------------------------------------------------------------- Cartesian Forces: Max 0.246304335 RMS 0.068239803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.203707774 RMS 0.026017719 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12170 -0.00632 0.00127 0.00382 0.00476 Eigenvalues --- 0.00599 0.00889 0.00928 0.01069 0.01250 Eigenvalues --- 0.01300 0.01422 0.01826 0.02078 0.02399 Eigenvalues --- 0.02562 0.03133 0.03630 0.03726 0.04142 Eigenvalues --- 0.04233 0.05142 0.05782 0.06510 0.06878 Eigenvalues --- 0.06984 0.07513 0.07752 0.08044 0.08479 Eigenvalues --- 0.09266 0.11024 0.11544 0.12103 0.14975 Eigenvalues --- 0.15942 0.16886 0.18081 0.18352 0.19608 Eigenvalues --- 0.21365 0.23282 0.23893 0.24434 0.27290 Eigenvalues --- 0.28404 0.29632 0.30168 0.31945 0.32526 Eigenvalues --- 0.33640 0.34704 0.35391 0.35817 0.35958 Eigenvalues --- 0.36474 0.42533 0.47142 0.53138 0.91799 Eigenvalues --- 0.932981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54669251D-01 EMin=-1.21697141D-01 Quartic linear search produced a step of 0.06144. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04685362 RMS(Int)= 0.00225171 Iteration 2 RMS(Cart)= 0.00164238 RMS(Int)= 0.00157043 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00157042 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157042 Iteration 1 RMS(Cart)= 0.00018018 RMS(Int)= 0.00016632 Iteration 2 RMS(Cart)= 0.00009881 RMS(Int)= 0.00018530 Iteration 3 RMS(Cart)= 0.00005550 RMS(Int)= 0.00020983 Iteration 4 RMS(Cart)= 0.00003188 RMS(Int)= 0.00022708 Iteration 5 RMS(Cart)= 0.00001867 RMS(Int)= 0.00023801 Iteration 6 RMS(Cart)= 0.00001110 RMS(Int)= 0.00024474 Iteration 7 RMS(Cart)= 0.00000668 RMS(Int)= 0.00024885 Iteration 8 RMS(Cart)= 0.00000406 RMS(Int)= 0.00025137 Iteration 9 RMS(Cart)= 0.00000248 RMS(Int)= 0.00025290 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00025384 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00025441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74264 0.00425 -0.00228 -0.01209 -0.01479 2.72785 R2 2.79216 -0.01665 0.00481 -0.01036 -0.00583 2.78633 R3 2.27983 -0.00712 0.00050 0.01403 0.01453 2.29436 R4 2.72515 -0.00906 0.00599 0.15030 0.15796 2.88312 R5 1.90054 0.05247 -0.00444 -0.01858 -0.02160 1.87894 R6 3.63196 0.09073 0.00000 0.00000 0.00001 3.63196 R7 2.92455 -0.01934 0.00318 0.01988 0.02351 2.94806 R8 1.78364 0.11481 -0.00808 0.09557 0.09017 1.87381 R9 3.87916 0.10578 0.02541 0.08028 0.10080 3.97997 R10 3.35449 0.11612 0.00000 0.00000 -0.00002 3.35447 R11 2.82131 0.01965 0.02609 0.05545 0.08937 2.91067 R12 2.55199 0.01772 -0.00247 0.04795 0.04571 2.59770 R13 2.26443 0.01295 0.00003 0.01841 0.01844 2.28287 R14 2.33006 0.05190 0.00932 0.09689 0.10662 2.43668 R15 2.88509 0.06084 0.01597 0.16866 0.18562 3.07071 R16 2.34755 0.06233 0.01302 0.01246 0.02652 2.37408 R17 2.77880 0.03130 -0.00394 -0.01785 -0.02395 2.75486 R18 2.84057 0.03660 -0.00106 0.01243 0.00942 2.84999 R19 1.64359 0.20371 -0.01441 0.22012 0.20689 1.85048 R20 2.12010 -0.01498 0.00146 -0.01411 -0.01266 2.10745 R21 2.95311 -0.00537 0.00278 0.01996 0.02046 2.97357 R22 2.07009 0.00595 -0.00047 0.00533 0.00486 2.07495 R23 2.06491 0.00067 -0.00021 -0.00206 -0.00227 2.06264 R24 2.63185 0.02605 0.00253 0.11734 0.11775 2.74960 R25 2.05348 0.00185 -0.00007 -0.00110 -0.00117 2.05231 R26 2.66919 -0.01410 -0.00312 -0.11546 -0.11869 2.55050 R27 2.04206 0.00084 -0.00041 -0.00238 -0.00279 2.03926 R28 2.65411 0.01409 0.00356 0.07953 0.08175 2.73587 R29 2.04483 0.00236 -0.00032 -0.00128 -0.00160 2.04324 R30 2.06430 0.00293 0.00026 0.00621 0.00646 2.07076 A1 1.93035 -0.01379 0.00161 -0.02015 -0.01993 1.91042 A2 2.29430 0.00597 0.00090 0.00083 0.00199 2.29629 A3 2.05853 0.00783 -0.00251 0.01920 0.01694 2.07547 A4 1.81209 0.02071 -0.00230 0.04969 0.04515 1.85724 A5 2.26162 -0.00340 0.00408 0.05535 0.05857 2.32019 A6 2.20468 -0.01754 -0.00200 -0.10677 -0.10582 2.09886 A7 1.91090 -0.01545 0.00069 -0.08649 -0.08384 1.82707 A8 2.40782 0.00676 0.00428 0.08582 0.08593 2.49375 A9 1.54330 0.00772 0.00054 0.05101 0.04952 1.59282 A10 1.53731 0.00650 0.00066 0.02856 0.02478 1.56208 A11 1.96140 0.00936 -0.00509 0.00538 0.00077 1.96217 A12 1.80208 0.01604 -0.00322 0.00449 0.00239 1.80447 A13 1.44361 -0.03545 0.00611 -0.06884 -0.06268 1.38093 A14 1.37275 -0.00961 0.00101 0.01723 0.01687 1.38962 A15 1.63069 0.02480 -0.00727 0.06134 0.05145 1.68214 A16 1.85029 0.01052 -0.00089 0.03245 0.03177 1.88205 A17 2.24893 -0.00877 -0.00048 -0.03070 -0.03137 2.21756 A18 2.17882 -0.00080 0.00113 -0.00016 0.00081 2.17963 A19 1.91230 -0.00159 0.00048 0.02003 0.01982 1.93212 A20 2.05845 0.00138 -0.00435 -0.06555 -0.06890 1.98955 A21 2.30818 -0.00037 -0.00024 -0.01428 -0.01355 2.29464 A22 1.88149 -0.01955 -0.00418 -0.06901 -0.07183 1.80966 A23 1.83942 -0.00880 -0.00445 -0.01238 -0.01766 1.82176 A24 1.00232 0.01221 -0.00621 -0.02132 -0.02623 0.97609 A25 2.46253 0.00405 0.00448 0.01709 0.02177 2.48430 A26 1.84682 0.00078 -0.00348 -0.00601 -0.00881 1.83801 A27 1.88329 -0.00431 -0.00092 -0.00130 -0.00197 1.88132 A28 1.95758 0.00436 0.00115 -0.00141 -0.00042 1.95715 A29 1.66873 0.02156 -0.00752 0.03332 0.02237 1.69110 A30 2.06742 -0.01098 0.00418 0.01254 0.01657 2.08399 A31 2.01174 -0.00925 0.00531 -0.03281 -0.02571 1.98603 A32 2.00052 -0.00325 0.00137 -0.01840 -0.01882 1.98170 A33 1.88089 0.00764 -0.00095 0.01493 0.01427 1.89517 A34 1.90750 0.00062 -0.00029 0.00296 0.00333 1.91083 A35 1.85065 -0.00486 -0.00117 0.00556 0.00557 1.85622 A36 1.94876 0.00120 0.00036 -0.00174 -0.00140 1.94736 A37 1.86895 -0.00112 0.00058 -0.00151 -0.00128 1.86767 A38 2.00289 0.02057 0.00564 0.09228 0.09874 2.10163 A39 1.69407 -0.01241 -0.00580 -0.07987 -0.08595 1.60811 A40 2.18916 -0.01045 0.00244 -0.00661 -0.00577 2.18339 A41 2.00736 0.00009 -0.00179 -0.00040 -0.00071 2.00665 A42 2.05906 0.00597 -0.00163 -0.00293 -0.00603 2.05303 A43 1.83842 0.01710 -0.00133 0.06910 0.06817 1.90659 A44 1.90394 -0.01553 -0.00165 -0.04279 -0.04345 1.86049 A45 1.93682 0.01219 -0.00525 -0.01800 -0.02196 1.91486 A46 2.22417 -0.00574 0.00353 0.01753 0.01975 2.24392 A47 2.12046 -0.00643 0.00162 0.00113 0.00262 2.12309 A48 2.10841 0.00262 0.00001 0.00870 0.00611 2.11453 A49 2.07882 0.00228 0.00028 -0.00258 -0.00139 2.07742 A50 2.09215 -0.00509 -0.00042 -0.00850 -0.00777 2.08438 A51 1.71577 0.02074 0.00828 0.06423 0.07139 1.78716 A52 1.78004 0.00054 -0.00151 -0.02164 -0.02484 1.75519 A53 1.32606 -0.00535 -0.00197 0.00103 0.00062 1.32668 A54 2.26256 -0.01325 0.00444 -0.00023 0.00377 2.26632 A55 1.98611 0.00920 -0.00257 -0.00595 -0.01006 1.97604 A56 2.01891 0.00123 -0.00272 -0.00311 -0.00581 2.01310 D1 0.06649 0.00004 0.00200 0.06212 0.06409 0.13058 D2 3.10654 -0.00321 -0.00113 0.03685 0.03540 -3.14125 D3 -3.07837 0.00198 0.00193 0.01539 0.01754 -3.06082 D4 -0.03831 -0.00127 -0.00120 -0.00988 -0.01115 -0.04946 D5 0.01386 -0.00188 0.00043 -0.05177 -0.05124 -0.03738 D6 -3.12497 -0.00353 0.00048 -0.01209 -0.01144 -3.13640 D7 -0.11496 0.00186 -0.00348 -0.04784 -0.05064 -0.16561 D8 2.93193 0.01225 -0.00622 0.02210 0.01886 2.95079 D9 1.69152 0.02078 -0.00665 -0.02974 -0.03861 1.65292 D10 1.30882 -0.03217 0.00319 -0.10328 -0.10233 1.20650 D11 3.12374 0.00399 -0.00072 -0.03578 -0.03747 3.08628 D12 -0.11255 0.01437 -0.00347 0.03416 0.03204 -0.08051 D13 -1.35296 0.02290 -0.00390 -0.01768 -0.02543 -1.37838 D14 -1.73566 -0.03005 0.00594 -0.09122 -0.08915 -1.82481 D15 -1.60187 -0.00430 0.00137 -0.03128 -0.02864 -1.63050 D16 -2.87357 0.01373 0.01259 0.03901 0.04984 -2.82373 D17 1.41726 -0.00601 -0.00234 -0.05064 -0.05089 1.36637 D18 0.14556 0.01202 0.00887 0.01965 0.02758 0.17314 D19 0.12832 -0.00388 0.00392 0.01628 0.01862 0.14695 D20 -3.11949 0.00609 0.00074 0.03344 0.03268 -3.08681 D21 -2.94474 -0.01163 0.00565 -0.04064 -0.03346 -2.97820 D22 0.09063 -0.00166 0.00247 -0.02348 -0.01941 0.07123 D23 -1.49587 -0.01424 0.00430 -0.01899 -0.01386 -1.50973 D24 1.53950 -0.00428 0.00112 -0.00182 0.00020 1.53970 D25 -1.36133 -0.00032 0.00111 -0.00278 -0.00296 -1.36429 D26 1.67404 0.00964 -0.00207 0.01439 0.01110 1.68514 D27 -0.74413 -0.01141 -0.00224 -0.07297 -0.07880 -0.82293 D28 2.30091 -0.00173 -0.00490 -0.00484 -0.00861 2.29230 D29 0.55907 -0.01427 -0.00240 -0.01562 -0.01761 0.54146 D30 0.84308 0.02637 -0.00809 0.04454 0.03839 0.88148 D31 0.18998 0.00488 0.00317 0.06522 0.06470 0.25468 D32 1.92103 0.01327 0.00008 0.06174 0.06075 1.98179 D33 -2.68244 0.00725 -0.00198 0.04895 0.04568 -2.63676 D34 2.10384 -0.00828 0.00384 -0.01126 -0.00926 2.09458 D35 -2.44830 0.00011 0.00075 -0.01474 -0.01320 -2.46150 D36 -0.76858 -0.00591 -0.00131 -0.02753 -0.02828 -0.79686 D37 -2.24916 -0.00230 -0.00089 -0.00321 -0.00569 -2.25486 D38 -0.51812 0.00609 -0.00398 -0.00670 -0.00964 -0.52775 D39 1.16160 0.00006 -0.00604 -0.01949 -0.02471 1.13689 D40 -0.08287 0.00231 -0.00253 0.01360 0.01123 -0.07165 D41 -3.12370 -0.00648 0.00054 -0.00019 0.00012 -3.12358 D42 -0.06603 -0.00717 0.00367 -0.01552 -0.01133 -0.07736 D43 2.05904 -0.00587 0.00074 -0.02565 -0.02831 2.03073 D44 -0.05610 -0.01157 -0.00442 -0.01548 -0.01934 -0.07544 D45 -2.35854 -0.00510 -0.00434 -0.03699 -0.04076 -2.39929 D46 -0.80049 0.00756 -0.00430 -0.00432 -0.01032 -0.81082 D47 1.53184 0.00218 0.00300 0.01446 0.01537 1.54721 D48 -2.76521 0.00271 0.00014 0.01524 0.01400 -2.75121 D49 0.49311 0.00471 -0.00271 -0.05209 -0.05329 0.43982 D50 2.54856 0.00190 -0.00398 -0.04597 -0.04806 2.50051 D51 -1.70936 0.00508 -0.00398 -0.03804 -0.03986 -1.74922 D52 -0.55135 -0.00677 0.00547 -0.02669 -0.02163 -0.57298 D53 1.50410 -0.00958 0.00419 -0.02057 -0.01640 1.48770 D54 -2.75382 -0.00640 0.00420 -0.01264 -0.00820 -2.76203 D55 1.21907 0.01592 -0.00500 0.00748 -0.00096 1.21812 D56 -3.00866 0.01311 -0.00628 0.01360 0.00428 -3.00438 D57 -0.98340 0.01629 -0.00627 0.02153 0.01247 -0.97093 D58 -2.82982 0.00373 0.00188 -0.03729 -0.03597 -2.86579 D59 -0.77437 0.00092 0.00060 -0.03117 -0.03074 -0.80510 D60 1.25089 0.00410 0.00061 -0.02324 -0.02254 1.22835 D61 0.38206 0.01135 -0.00073 0.02927 0.02979 0.41185 D62 -1.59318 -0.00258 -0.00738 -0.00227 -0.00804 -1.60122 D63 1.74819 0.01474 0.00098 0.05703 0.05856 1.80675 D64 2.09977 0.00264 -0.00545 0.01392 0.00889 2.10866 D65 0.12453 -0.01130 -0.01211 -0.01762 -0.02894 0.09559 D66 -2.81729 0.00603 -0.00375 0.04168 0.03766 -2.77962 D67 0.17259 -0.00027 -0.00030 0.00528 0.00536 0.17795 D68 -1.80266 -0.01420 -0.00695 -0.02627 -0.03246 -1.83512 D69 1.53871 0.00313 0.00141 0.03304 0.03414 1.57285 D70 -1.96985 0.00096 -0.00370 0.01618 0.01303 -1.95682 D71 2.33810 -0.01298 -0.01036 -0.01537 -0.02480 2.31330 D72 -0.60372 0.00435 -0.00200 0.04394 0.04180 -0.56191 D73 -0.73945 -0.00116 -0.00459 -0.02494 -0.03048 -0.76993 D74 0.71487 0.01978 0.00577 0.06156 0.06824 0.78311 D75 -2.68344 0.00083 0.00009 0.01587 0.01580 -2.66765 D76 -2.81200 -0.00547 -0.00343 -0.03662 -0.04099 -2.85300 D77 -1.35768 0.01546 0.00693 0.04988 0.05772 -1.29996 D78 1.52719 -0.00349 0.00126 0.00419 0.00528 1.53247 D79 1.44148 -0.00191 -0.00362 -0.03718 -0.04200 1.39948 D80 2.89580 0.01902 0.00673 0.04933 0.05671 2.95251 D81 -0.50251 0.00007 0.00106 0.00363 0.00427 -0.49824 D82 -0.25474 -0.01773 -0.00668 -0.02396 -0.03136 -0.28610 D83 2.94989 -0.01784 -0.00400 -0.03573 -0.03926 2.91062 D84 -3.13276 0.00260 -0.00085 0.02264 0.02164 -3.11112 D85 0.07187 0.00249 0.00182 0.01087 0.01373 0.08561 D86 0.67093 0.00801 0.00018 -0.02365 -0.02577 0.64516 D87 -2.37689 0.01064 0.00223 0.00606 0.00675 -2.37014 D88 -0.23994 -0.00262 0.00035 -0.02979 -0.02797 -0.26791 D89 2.99543 0.00001 0.00241 -0.00008 0.00455 2.99998 D90 2.84295 -0.00254 -0.00211 -0.01808 -0.01990 2.82305 D91 -0.20486 0.00008 -0.00005 0.01162 0.01261 -0.19225 D92 -1.61958 -0.00733 -0.00082 -0.00375 -0.00228 -1.62186 D93 0.32771 0.01513 0.01102 0.06575 0.07698 0.40469 D94 -3.01675 -0.00176 0.00254 0.00527 0.00886 -3.00789 D95 1.42752 -0.00958 -0.00287 -0.03336 -0.03458 1.39294 D96 -2.90837 0.01288 0.00898 0.03614 0.04468 -2.86370 D97 0.03036 -0.00401 0.00050 -0.02434 -0.02344 0.00692 Item Value Threshold Converged? Maximum Force 0.177688 0.000450 NO RMS Force 0.020463 0.000300 NO Maximum Displacement 0.189124 0.001800 NO RMS Displacement 0.046948 0.001200 NO Predicted change in Energy=-1.363449D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399829 1.247085 0.172858 2 6 0 0.782025 0.019038 0.613267 3 6 0 -0.723860 0.263316 0.594860 4 6 0 -0.872784 1.796317 0.346933 5 8 0 0.372784 2.298228 0.053183 6 1 0 1.140016 -0.888680 0.804344 7 1 0 -1.600165 -0.195090 0.666829 8 8 0 -1.899659 2.431637 0.311412 9 8 0 2.559141 1.531016 -0.049557 10 6 0 -0.880898 -0.560656 -1.337003 11 6 0 0.385104 -1.254792 -1.538542 12 6 0 1.079372 -1.697860 -0.197747 13 6 0 0.404133 -2.332498 0.924033 14 6 0 -0.929755 -2.162832 0.807618 15 6 0 -1.483436 -1.181887 -0.101880 16 1 0 0.193206 -2.174964 -2.106075 17 1 0 1.046576 -0.636052 -2.147638 18 1 0 -0.683200 0.314204 -0.944024 19 1 0 -1.484555 -0.507264 -2.273190 20 1 0 0.839213 -2.830494 1.776808 21 1 0 -1.586619 -2.686365 1.488432 22 1 0 -2.566234 -1.031244 -0.026827 23 1 0 2.161010 -1.781892 -0.247489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443517 0.000000 3 C 2.378222 1.525680 0.000000 4 C 2.344510 2.442958 1.560044 0.000000 5 O 1.474465 2.382411 2.374218 1.374643 0.000000 6 H 2.242268 0.994293 2.201139 3.386709 3.362926 7 H 3.365092 2.392394 0.991578 2.144090 3.238167 8 O 3.508416 3.619832 2.482833 1.208043 2.290956 9 O 1.214121 2.425604 3.577769 3.464924 2.319338 10 C 3.278616 2.627719 2.106107 2.896727 3.417244 11 C 3.196552 2.531891 2.843565 3.800864 3.893289 12 C 2.985421 1.921951 2.779583 4.039413 4.065828 13 C 3.790658 2.401894 2.849381 4.360123 4.712005 14 C 4.178207 2.780021 2.444147 3.986268 4.708167 15 C 3.780027 2.661948 1.775110 3.073114 3.947252 16 H 4.284845 3.543328 3.752502 4.787970 4.970322 17 H 3.009268 2.849864 3.385942 3.977844 3.729291 18 H 2.541004 2.158509 1.540262 1.974632 2.458837 19 H 4.169001 3.707561 3.065642 3.542004 4.090539 20 H 4.417420 3.078463 3.662221 5.136425 5.430676 21 H 5.110933 3.700756 3.200538 4.680493 5.544851 22 H 4.578244 3.567023 2.335963 3.317013 4.441804 23 H 3.151315 2.426076 3.635231 4.728722 4.464923 6 7 8 9 10 6 H 0.000000 7 H 2.829942 0.000000 8 O 4.528478 2.667529 0.000000 9 O 2.932233 4.559877 4.563148 0.000000 10 C 2.962611 2.160169 3.564963 4.226875 0.000000 11 C 2.488583 3.150861 4.715107 3.834611 1.457808 12 C 1.289433 3.191509 5.117286 3.554900 2.536493 13 C 1.624950 2.941407 5.327264 4.529755 3.146905 14 C 2.430520 2.083574 4.721872 5.152830 2.677453 15 C 2.791007 1.256307 3.660820 4.868779 1.508148 16 H 3.319868 3.850335 5.607593 4.853989 2.085944 17 H 2.964245 3.888561 4.913038 3.374312 2.092359 18 H 2.797827 1.922252 2.745800 3.576797 0.979233 19 H 4.062643 2.958805 3.935685 5.044860 1.115212 20 H 2.192445 3.758720 6.110551 5.031554 4.219808 21 H 3.336794 2.623293 5.260923 6.110568 3.605519 22 H 3.800982 1.453823 3.542636 5.730198 2.185950 23 H 1.716569 4.183342 5.878369 3.342610 3.454223 11 12 13 14 15 11 C 0.000000 12 C 1.573546 0.000000 13 C 2.688138 1.455027 0.000000 14 C 2.838637 2.294243 1.349665 0.000000 15 C 2.358126 2.615990 2.437072 1.447758 0.000000 16 H 1.098014 2.157460 3.041523 3.122626 2.795376 17 H 1.091504 2.220492 3.567327 3.869170 3.299094 18 H 1.989089 2.777047 3.417156 3.043804 1.894168 19 H 2.143393 3.506951 4.137735 3.541198 2.273698 20 H 3.698730 2.288975 1.079130 2.124701 3.412049 21 H 3.885829 3.305730 2.099253 1.081234 2.191619 22 H 3.323501 3.709992 3.379419 2.157511 1.095800 23 H 2.257984 1.086037 2.182257 3.288038 3.696376 16 17 18 19 20 16 H 0.000000 17 H 1.760176 0.000000 18 H 2.883471 2.311665 0.000000 19 H 2.371504 2.537514 1.756036 0.000000 20 H 3.990468 4.501095 4.428295 5.215341 0.000000 21 H 4.043488 4.935434 3.966916 4.348413 2.447161 22 H 3.639489 4.207899 2.489438 2.547692 4.252937 23 H 2.735160 2.483037 3.601153 4.360995 2.635241 21 22 23 21 H 0.000000 22 H 2.448485 0.000000 23 H 4.228028 4.791555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.311086 1.302698 -0.197850 2 6 0 0.057167 0.740431 -0.639760 3 6 0 0.203815 -0.774653 -0.536239 4 6 0 1.717527 -1.005963 -0.238064 5 8 0 2.290912 0.219621 0.004462 6 1 0 -0.820730 1.143907 -0.874542 7 1 0 -0.307947 -1.623061 -0.575354 8 8 0 2.284598 -2.067294 -0.131415 9 8 0 1.663231 2.452171 -0.028154 10 6 0 -0.675901 -0.775758 1.377340 11 6 0 -1.292153 0.540297 1.493255 12 6 0 -1.656589 1.188034 0.106290 13 6 0 -2.305390 0.494718 -0.996195 14 6 0 -2.224561 -0.839013 -0.805870 15 6 0 -1.303870 -1.403547 0.158305 16 1 0 -2.236449 0.437259 2.044004 17 1 0 -0.647458 1.193373 2.084221 18 1 0 0.219259 -0.654729 0.999270 19 1 0 -0.684435 -1.330457 2.344777 20 1 0 -2.753280 0.913793 -1.884053 21 1 0 -2.772211 -1.497322 -1.466003 22 1 0 -1.221193 -2.496129 0.143906 23 1 0 -1.672263 2.273920 0.097348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2695045 0.8462009 0.6377084 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.0074010951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.290148456 A.U. after 17 cycles Convg = 0.8526D-08 -V/T = 2.0065 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 0.016455979 0.016339719 -0.006203042 2 6 -0.083792357 0.117021302 0.002679678 3 6 0.129440454 0.116504075 0.085626655 4 6 0.001110587 -0.039683370 -0.027298250 5 8 0.011059667 -0.012104985 0.013245357 6 1 0.058509266 0.004154827 0.088946243 7 1 -0.079905153 0.013019732 0.104194221 8 8 0.006229832 0.001271763 0.006285637 9 8 -0.017956327 -0.004719095 0.000776602 10 6 -0.028627178 -0.078505645 -0.083999577 11 6 0.032157296 -0.044160470 -0.011141511 12 6 0.008256698 -0.015284873 -0.045028822 13 6 -0.022051029 -0.045404587 -0.049176734 14 6 -0.023386107 -0.028032908 -0.010529467 15 6 -0.034280476 -0.056984990 -0.030474642 16 1 0.001443862 -0.005171104 -0.002379850 17 1 0.008214533 -0.003241271 0.003158011 18 1 0.013746179 0.084457437 -0.042875710 19 1 0.001101877 -0.007869503 0.011292406 20 1 0.009538410 -0.003540304 -0.004134668 21 1 -0.006809580 0.005966836 0.004456486 22 1 -0.002693309 -0.012007169 -0.003793801 23 1 0.002236876 -0.002025417 -0.003625221 ------------------------------------------------------------------- Cartesian Forces: Max 0.129440454 RMS 0.043743875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076308651 RMS 0.016187522 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.72D-02 DEPred=-1.36D-01 R= 6.39D-01 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 8.4853D-01 1.8721D+00 Trust test= 6.39D-01 RLast= 6.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00696 0.00128 0.00374 0.00473 0.00598 Eigenvalues --- 0.00883 0.00926 0.01067 0.01246 0.01302 Eigenvalues --- 0.01458 0.01806 0.02117 0.02438 0.02663 Eigenvalues --- 0.03239 0.03611 0.03728 0.04101 0.04246 Eigenvalues --- 0.05271 0.06106 0.06511 0.06799 0.06901 Eigenvalues --- 0.07381 0.07639 0.07876 0.08405 0.09178 Eigenvalues --- 0.10996 0.11353 0.11940 0.12789 0.15515 Eigenvalues --- 0.16598 0.17275 0.18307 0.18739 0.19965 Eigenvalues --- 0.23262 0.23912 0.24559 0.27022 0.28290 Eigenvalues --- 0.28970 0.29601 0.31805 0.32511 0.33430 Eigenvalues --- 0.34049 0.35134 0.35406 0.35834 0.35974 Eigenvalues --- 0.37117 0.45287 0.51313 0.79908 0.92931 Eigenvalues --- 0.936861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25795192D-01 EMin=-6.95814533D-03 Quartic linear search produced a step of 0.90685. Iteration 1 RMS(Cart)= 0.10347293 RMS(Int)= 0.02288684 Iteration 2 RMS(Cart)= 0.01822718 RMS(Int)= 0.00953029 Iteration 3 RMS(Cart)= 0.00043962 RMS(Int)= 0.00952101 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00952101 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00952101 Iteration 1 RMS(Cart)= 0.00091170 RMS(Int)= 0.00086683 Iteration 2 RMS(Cart)= 0.00045533 RMS(Int)= 0.00096792 Iteration 3 RMS(Cart)= 0.00023055 RMS(Int)= 0.00108505 Iteration 4 RMS(Cart)= 0.00011927 RMS(Int)= 0.00115859 Iteration 5 RMS(Cart)= 0.00006354 RMS(Int)= 0.00120041 Iteration 6 RMS(Cart)= 0.00003507 RMS(Int)= 0.00122371 Iteration 7 RMS(Cart)= 0.00002006 RMS(Int)= 0.00123671 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00124402 Iteration 9 RMS(Cart)= 0.00000717 RMS(Int)= 0.00124818 Iteration 10 RMS(Cart)= 0.00000441 RMS(Int)= 0.00125057 Iteration 11 RMS(Cart)= 0.00000274 RMS(Int)= 0.00125197 Iteration 12 RMS(Cart)= 0.00000171 RMS(Int)= 0.00125279 Iteration 13 RMS(Cart)= 0.00000107 RMS(Int)= 0.00125328 Iteration 14 RMS(Cart)= 0.00000067 RMS(Int)= 0.00125357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72785 -0.00074 -0.01341 0.02062 0.00497 2.73282 R2 2.78633 -0.02352 -0.00529 -0.13259 -0.13688 2.64946 R3 2.29436 -0.01839 0.01317 -0.01424 -0.00106 2.29329 R4 2.88312 -0.02977 0.14325 -0.00365 0.13324 3.01636 R5 1.87894 0.05208 -0.01959 0.09023 0.09672 1.97566 R6 3.63196 0.06288 0.00000 0.00000 0.00000 3.63196 R7 2.94806 -0.02921 0.02132 -0.18563 -0.16377 2.78429 R8 1.87381 0.07167 0.08177 0.16653 0.25913 2.13294 R9 3.97997 0.06518 0.09141 0.18585 0.26944 4.24941 R10 3.35447 0.07631 -0.00002 0.00000 0.00000 3.35447 R11 2.91067 0.04561 0.08104 0.26493 0.35268 3.26336 R12 2.59770 -0.00173 0.04145 0.04651 0.08993 2.68763 R13 2.28287 -0.00481 0.01672 -0.00163 0.01509 2.29796 R14 2.43668 0.03030 0.09669 0.12295 0.25369 2.69036 R15 3.07071 0.03236 0.16833 0.21202 0.41049 3.48120 R16 2.37408 0.05779 0.02405 0.04052 0.08519 2.45927 R17 2.75486 0.04193 -0.02171 0.07674 0.05393 2.80879 R18 2.84999 0.02818 0.00854 0.01420 0.02213 2.87212 R19 1.85048 0.06772 0.18762 -0.19929 -0.01265 1.83784 R20 2.10745 -0.01045 -0.01148 -0.02411 -0.03558 2.07186 R21 2.97357 -0.01195 0.01855 -0.04624 -0.02832 2.94525 R22 2.07495 0.00531 0.00441 0.00258 0.00699 2.08193 R23 2.06264 0.00138 -0.00206 -0.00021 -0.00227 2.06038 R24 2.74960 0.01093 0.10678 -0.00452 0.06300 2.81260 R25 2.05231 0.00255 -0.00106 0.00639 0.00533 2.05764 R26 2.55050 0.01868 -0.10763 -0.02535 -0.13087 2.41963 R27 2.03926 0.00221 -0.00253 0.00979 0.00726 2.04652 R28 2.73587 -0.00428 0.07414 -0.00718 0.06277 2.79864 R29 2.04324 0.00405 -0.00145 0.00988 0.00843 2.05166 R30 2.07076 0.00075 0.00586 -0.00268 0.00318 2.07394 A1 1.91042 -0.00957 -0.01807 -0.06376 -0.09289 1.81753 A2 2.29629 0.00516 0.00180 -0.01257 -0.01029 2.28600 A3 2.07547 0.00451 0.01537 0.07106 0.08360 2.15908 A4 1.85724 0.01083 0.04094 0.05036 0.07798 1.93522 A5 2.32019 -0.01551 0.05311 -0.05783 0.00108 2.32127 A6 2.09886 0.00468 -0.09596 -0.00010 -0.09248 2.00638 A7 1.82707 -0.00495 -0.07603 -0.06502 -0.13684 1.69023 A8 2.49375 0.00734 0.07792 0.13945 0.19784 2.69159 A9 1.59282 0.00011 0.04491 -0.00415 0.02651 1.61933 A10 1.56208 -0.00056 0.02247 -0.02803 -0.02016 1.54192 A11 1.96217 -0.00231 0.00070 -0.07515 -0.06081 1.90136 A12 1.80447 0.00248 0.00217 -0.09019 -0.08791 1.71656 A13 1.38093 -0.01112 -0.05684 -0.00681 -0.06416 1.31677 A14 1.38962 0.00290 0.01530 0.06297 0.06782 1.45744 A15 1.68214 0.00906 0.04666 -0.01846 0.02346 1.70560 A16 1.88205 0.00746 0.02881 0.06089 0.08665 1.96870 A17 2.21756 0.00003 -0.02844 0.00331 -0.02335 2.19421 A18 2.17963 -0.00678 0.00074 -0.06518 -0.06309 2.11654 A19 1.93212 -0.00281 0.01797 -0.00084 0.01337 1.94549 A20 1.98955 -0.00432 -0.06248 -0.15601 -0.22471 1.76484 A21 2.29464 -0.01371 -0.01229 -0.24648 -0.24707 2.04756 A22 1.80966 -0.01883 -0.06514 -0.12028 -0.17639 1.63328 A23 1.82176 -0.00538 -0.01601 -0.02412 -0.04280 1.77896 A24 0.97609 0.00885 -0.02379 -0.04809 -0.06987 0.90622 A25 2.48430 0.00164 0.01975 0.05791 0.07465 2.55895 A26 1.83801 0.00219 -0.00799 0.02268 0.01116 1.84916 A27 1.88132 -0.00218 -0.00179 0.03914 0.03744 1.91876 A28 1.95715 0.00352 -0.00039 -0.01915 -0.01812 1.93904 A29 1.69110 0.01312 0.02029 -0.05611 -0.04012 1.65098 A30 2.08399 -0.00939 0.01503 -0.01510 0.00500 2.08899 A31 1.98603 -0.00586 -0.02331 0.03093 0.00757 1.99360 A32 1.98170 -0.00316 -0.01707 -0.02854 -0.05950 1.92220 A33 1.89517 0.00750 0.01294 0.06353 0.07807 1.97324 A34 1.91083 0.00142 0.00302 0.00178 0.00779 1.91862 A35 1.85622 -0.00269 0.00505 -0.00324 0.00788 1.86410 A36 1.94736 -0.00164 -0.00127 -0.03291 -0.03097 1.91638 A37 1.86767 -0.00113 -0.00116 0.00447 -0.00009 1.86759 A38 2.10163 0.01413 0.08954 0.16378 0.25432 2.35595 A39 1.60811 -0.00234 -0.07794 -0.14542 -0.21625 1.39186 A40 2.18339 -0.00969 -0.00523 -0.10129 -0.11435 2.06903 A41 2.00665 -0.00323 -0.00065 0.01454 0.02546 2.03211 A42 2.05303 0.00863 -0.00547 0.06158 0.03983 2.09286 A43 1.90659 0.00961 0.06182 0.19757 0.24574 2.15233 A44 1.86049 -0.01092 -0.03941 -0.13137 -0.16434 1.69616 A45 1.91486 0.01227 -0.01991 0.07401 0.06135 1.97621 A46 2.24392 -0.00859 0.01791 -0.05727 -0.05331 2.19061 A47 2.12309 -0.00375 0.00238 -0.01421 -0.00675 2.11634 A48 2.11453 -0.00205 0.00554 -0.03043 -0.04887 2.06566 A49 2.07742 0.00698 -0.00126 0.02533 0.03053 2.10795 A50 2.08438 -0.00526 -0.00705 -0.00812 -0.00853 2.07585 A51 1.78716 0.01125 0.06474 0.17596 0.24268 2.02984 A52 1.75519 0.00368 -0.02253 -0.05820 -0.07437 1.68082 A53 1.32668 -0.00120 0.00056 0.04335 0.04419 1.37086 A54 2.26632 -0.01058 0.00342 -0.07934 -0.08820 2.17813 A55 1.97604 0.00854 -0.00912 0.03161 0.00686 1.98290 A56 2.01310 -0.00112 -0.00527 0.01115 0.00832 2.02142 D1 0.13058 -0.00222 0.05812 0.15584 0.21700 0.34758 D2 -3.14125 -0.00134 0.03210 0.08699 0.11507 -3.02617 D3 -3.06082 0.00040 0.01591 0.02650 0.05089 -3.00994 D4 -0.04946 0.00127 -0.01011 -0.04236 -0.05104 -0.10050 D5 -0.03738 -0.00081 -0.04647 -0.14779 -0.18794 -0.22532 D6 -3.13640 -0.00313 -0.01037 -0.03513 -0.03483 3.11195 D7 -0.16561 0.00444 -0.04593 -0.10978 -0.15739 -0.32299 D8 2.95079 0.00913 0.01710 -0.15773 -0.13979 2.81100 D9 1.65292 0.00661 -0.03501 -0.21029 -0.25223 1.40069 D10 1.20650 -0.00691 -0.09280 -0.12036 -0.21827 0.98822 D11 3.08628 0.00560 -0.03398 -0.04560 -0.08099 3.00528 D12 -0.08051 0.01029 0.02905 -0.09355 -0.06339 -0.14391 D13 -1.37838 0.00777 -0.02306 -0.14611 -0.17583 -1.55422 D14 -1.82481 -0.00575 -0.08084 -0.05619 -0.14188 -1.96669 D15 -1.63050 0.00195 -0.02597 0.02547 0.02393 -1.60658 D16 -2.82373 0.01828 0.04520 0.28219 0.28913 -2.53460 D17 1.36637 0.00299 -0.04615 -0.04898 -0.07074 1.29563 D18 0.17314 0.01932 0.02501 0.20773 0.19446 0.36760 D19 0.14695 -0.00557 0.01689 0.02073 0.03394 0.18089 D20 -3.08681 0.00234 0.02964 0.00607 0.03377 -3.05304 D21 -2.97820 -0.00880 -0.03035 0.04849 0.02099 -2.95721 D22 0.07123 -0.00089 -0.01760 0.03383 0.02082 0.09205 D23 -1.50973 -0.00510 -0.01257 0.06772 0.05277 -1.45696 D24 1.53970 0.00282 0.00018 0.05306 0.05260 1.59229 D25 -1.36429 -0.00297 -0.00268 0.03862 0.03562 -1.32867 D26 1.68514 0.00494 0.01007 0.02396 0.03545 1.72059 D27 -0.82293 -0.01142 -0.07146 -0.11900 -0.19686 -1.01979 D28 2.29230 -0.00653 -0.00781 -0.16882 -0.17847 2.11383 D29 0.54146 -0.01060 -0.01597 -0.10340 -0.11418 0.42728 D30 0.88148 0.00200 0.03482 -0.15055 -0.11502 0.76646 D31 0.25468 0.00216 0.05867 0.15395 0.21012 0.46480 D32 1.98179 0.00965 0.05509 0.18974 0.24629 2.22808 D33 -2.63676 0.00345 0.04142 0.07182 0.10703 -2.52973 D34 2.09458 -0.00270 -0.00840 0.07784 0.06907 2.16365 D35 -2.46150 0.00478 -0.01197 0.11362 0.10524 -2.35626 D36 -0.79686 -0.00141 -0.02564 -0.00430 -0.03402 -0.83088 D37 -2.25486 -0.00482 -0.00516 0.02136 0.02495 -2.22991 D38 -0.52775 0.00267 -0.00874 0.05714 0.06112 -0.46663 D39 1.13689 -0.00352 -0.02241 -0.06078 -0.07814 1.05875 D40 -0.07165 0.00418 0.01018 0.06907 0.08485 0.01320 D41 -3.12358 -0.00394 0.00011 0.07902 0.08289 -3.04069 D42 -0.07736 0.00592 -0.01028 0.14623 0.12952 0.05216 D43 2.03073 0.00587 -0.02567 0.12583 0.06885 2.09958 D44 -0.07544 -0.01523 -0.01754 -0.09651 -0.10570 -0.18115 D45 -2.39929 -0.00919 -0.03696 -0.12399 -0.14031 -2.53961 D46 -0.81082 0.00857 -0.00936 0.08417 0.06370 -0.74712 D47 1.54721 0.00387 0.01393 0.05059 0.04496 1.59217 D48 -2.75121 0.00190 0.01269 0.07728 0.06962 -2.68160 D49 0.43982 0.00190 -0.04832 -0.15179 -0.19606 0.24377 D50 2.50051 0.00165 -0.04358 -0.13059 -0.17301 2.32749 D51 -1.74922 0.00530 -0.03615 -0.08850 -0.12080 -1.87002 D52 -0.57298 -0.00676 -0.01961 -0.10058 -0.11653 -0.68951 D53 1.48770 -0.00702 -0.01487 -0.07938 -0.09349 1.39422 D54 -2.76203 -0.00336 -0.00744 -0.03729 -0.04127 -2.80330 D55 1.21812 0.00786 -0.00087 -0.14009 -0.14335 1.07477 D56 -3.00438 0.00761 0.00388 -0.11890 -0.12031 -3.12469 D57 -0.97093 0.01126 0.01131 -0.07681 -0.06809 -1.03902 D58 -2.86579 0.00118 -0.03262 -0.08487 -0.11856 -2.98435 D59 -0.80510 0.00092 -0.02787 -0.06368 -0.09552 -0.90063 D60 1.22835 0.00457 -0.02044 -0.02158 -0.04331 1.18505 D61 0.41185 0.00538 0.02701 0.01048 0.03536 0.44721 D62 -1.60122 -0.00476 -0.00729 -0.03525 -0.03749 -1.63871 D63 1.80675 0.00978 0.05311 0.13252 0.18553 1.99228 D64 2.10866 -0.00093 0.00806 -0.04282 -0.04148 2.06718 D65 0.09559 -0.01107 -0.02624 -0.08856 -0.11434 -0.01875 D66 -2.77962 0.00347 0.03415 0.07922 0.10869 -2.67094 D67 0.17795 -0.00355 0.00486 -0.07071 -0.07000 0.10795 D68 -1.83512 -0.01369 -0.02944 -0.11644 -0.14286 -1.97798 D69 1.57285 0.00084 0.03096 0.05133 0.08017 1.65302 D70 -1.95682 -0.00128 0.01182 -0.06017 -0.05249 -2.00930 D71 2.31330 -0.01142 -0.02249 -0.10591 -0.12534 2.18796 D72 -0.56191 0.00312 0.03791 0.06187 0.09768 -0.46423 D73 -0.76993 0.00521 -0.02764 -0.00636 -0.03532 -0.80526 D74 0.78311 0.01554 0.06188 0.14684 0.20579 0.98889 D75 -2.66765 0.00111 0.01433 0.06547 0.07405 -2.59359 D76 -2.85300 -0.00043 -0.03718 -0.06613 -0.10123 -2.95422 D77 -1.29996 0.00989 0.05235 0.08706 0.13989 -1.16007 D78 1.53247 -0.00453 0.00479 0.00569 0.00815 1.54062 D79 1.39948 0.00336 -0.03809 -0.05235 -0.08961 1.30987 D80 2.95251 0.01368 0.05143 0.10085 0.15151 3.10402 D81 -0.49824 -0.00074 0.00387 0.01948 0.01977 -0.47847 D82 -0.28610 -0.01660 -0.02844 -0.04223 -0.07117 -0.35727 D83 2.91062 -0.01512 -0.03560 -0.09576 -0.13336 2.77726 D84 -3.11112 0.00016 0.01962 0.04957 0.06882 -3.04230 D85 0.08561 0.00165 0.01246 -0.00396 0.00662 0.09223 D86 0.64516 0.00592 -0.02337 -0.07858 -0.10598 0.53918 D87 -2.37014 0.00930 0.00612 0.04305 0.04672 -2.32341 D88 -0.26791 -0.00200 -0.02536 -0.13255 -0.15899 -0.42690 D89 2.99998 0.00138 0.00412 -0.01092 -0.00629 2.99369 D90 2.82305 -0.00359 -0.01805 -0.08527 -0.10163 2.72142 D91 -0.19225 -0.00021 0.01144 0.03636 0.05107 -0.14118 D92 -1.62186 -0.00246 -0.00206 0.06864 0.06671 -1.55515 D93 0.40469 0.01098 0.06981 0.21388 0.27925 0.68393 D94 -3.00789 -0.00265 0.00803 0.04535 0.05127 -2.95661 D95 1.39294 -0.00499 -0.03135 -0.05110 -0.08027 1.31268 D96 -2.86370 0.00846 0.04052 0.09414 0.13227 -2.73143 D97 0.00692 -0.00518 -0.02126 -0.07439 -0.09571 -0.08879 Item Value Threshold Converged? Maximum Force 0.050562 0.000450 NO RMS Force 0.012081 0.000300 NO Maximum Displacement 0.531641 0.001800 NO RMS Displacement 0.115653 0.001200 NO Predicted change in Energy=-1.227462D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446701 1.315976 0.013219 2 6 0 0.918714 0.150006 0.686336 3 6 0 -0.676085 0.194956 0.735488 4 6 0 -0.819270 1.637416 0.471550 5 8 0 0.401624 2.248656 0.073371 6 1 0 1.343346 -0.761582 0.972186 7 1 0 -1.702479 -0.259533 0.853511 8 8 0 -1.863305 2.260805 0.481793 9 8 0 2.577125 1.592484 -0.330889 10 6 0 -0.871298 -0.544951 -1.378994 11 6 0 0.386259 -1.318347 -1.551141 12 6 0 1.057073 -1.566824 -0.166449 13 6 0 0.269779 -2.256436 0.891770 14 6 0 -0.994400 -2.204714 0.695214 15 6 0 -1.533530 -1.097658 -0.127620 16 1 0 0.225347 -2.307327 -2.009174 17 1 0 1.071535 -0.773623 -2.201090 18 1 0 -0.675650 0.323159 -0.986640 19 1 0 -1.436993 -0.497508 -2.316965 20 1 0 0.684274 -2.767262 1.752048 21 1 0 -1.676682 -2.780607 1.312928 22 1 0 -2.625282 -0.985787 -0.122071 23 1 0 2.144444 -1.623028 -0.157777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446148 0.000000 3 C 2.506907 1.596190 0.000000 4 C 2.334098 2.297631 1.473382 0.000000 5 O 1.402033 2.246651 2.411958 1.422231 0.000000 6 H 2.290534 1.045474 2.247019 3.268445 3.279671 7 H 3.620174 2.658256 1.128705 2.127056 3.365543 8 O 3.473960 3.498133 2.396160 1.216029 2.301490 9 O 1.213558 2.421944 3.697786 3.490189 2.307984 10 C 3.282442 2.820052 2.248689 2.861808 3.396165 11 C 3.242132 2.728713 2.940636 3.779036 3.919540 12 C 2.914555 1.921950 2.630817 3.767606 3.878791 13 C 3.862529 2.500857 2.632187 4.065058 4.580723 14 C 4.338128 3.033940 2.421025 3.852617 4.708299 15 C 3.837609 2.869267 1.775111 2.889602 3.870793 16 H 4.325518 3.712818 3.821933 4.775585 5.012489 17 H 3.067628 3.035404 3.551875 4.065865 3.841371 18 H 2.547504 2.317504 1.726893 1.968302 2.447791 19 H 4.127248 3.871492 3.221174 3.565852 4.078681 20 H 4.503072 3.114668 3.414485 4.827163 5.296912 21 H 5.312886 3.964491 3.191959 4.578427 5.581159 22 H 4.679473 3.808341 2.434940 3.239639 4.434183 23 H 3.025530 2.314863 3.472517 4.450859 4.252151 6 7 8 9 10 6 H 0.000000 7 H 3.089206 0.000000 8 O 4.433725 2.552673 0.000000 9 O 2.960040 4.811214 4.563389 0.000000 10 C 3.237225 2.399251 3.509825 4.190318 0.000000 11 C 2.755574 3.356526 4.690808 3.842115 1.486346 12 C 1.423678 3.219388 4.857938 3.509818 2.496618 13 C 1.842174 2.806936 5.012344 4.651121 3.063920 14 C 2.761232 2.076093 4.554273 5.312945 2.659380 15 C 3.098216 1.301390 3.429199 4.916875 1.519860 16 H 3.539458 4.013096 5.606711 4.853455 2.169268 17 H 3.184919 4.158129 5.001889 3.370892 2.121965 18 H 3.014964 2.186336 2.705788 3.552708 0.972541 19 H 4.314921 3.190460 3.952604 4.942237 1.096382 20 H 2.250625 3.576683 5.777989 5.189305 4.142691 21 H 3.648717 2.562721 5.112870 6.318301 3.590716 22 H 4.122824 1.526686 3.389044 5.810002 2.202420 23 H 1.631154 4.204836 5.617406 3.249106 3.427582 11 12 13 14 15 11 C 0.000000 12 C 1.558559 0.000000 13 C 2.619427 1.488363 0.000000 14 C 2.781722 2.314716 1.280414 0.000000 15 C 2.400147 2.633030 2.373573 1.480975 0.000000 16 H 1.101711 2.153079 2.901731 2.968506 2.845557 17 H 1.090304 2.183837 3.522405 3.834670 3.345242 18 H 2.034909 2.692040 3.328149 3.052929 1.868849 19 H 2.141147 3.462445 4.037683 3.490511 2.272165 20 H 3.619285 2.293613 1.082971 2.061870 3.352519 21 H 3.820579 3.336951 2.059330 1.085694 2.219907 22 H 3.349958 3.728178 3.320211 2.193972 1.097483 23 H 2.263959 1.088857 2.239894 3.304285 3.715430 16 17 18 19 20 16 H 0.000000 17 H 1.762134 0.000000 18 H 2.962571 2.393842 0.000000 19 H 2.476601 2.526337 1.738650 0.000000 20 H 3.816929 4.444308 4.347471 5.119416 0.000000 21 H 3.857210 4.891729 3.990418 4.294894 2.401482 22 H 3.665202 4.246622 2.502376 2.543228 4.199897 23 H 2.752975 2.459217 3.525278 4.330771 2.662480 21 22 23 21 H 0.000000 22 H 2.486049 0.000000 23 H 4.254876 4.812238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.562258 1.121385 -0.149285 2 6 0 0.329823 0.738401 -0.801795 3 6 0 0.042305 -0.819334 -0.605282 4 6 0 1.415726 -1.206411 -0.238209 5 8 0 2.257607 -0.086238 0.005086 6 1 0 -0.465299 1.286693 -1.202012 7 1 0 -0.613085 -1.738178 -0.592498 8 8 0 1.807610 -2.342561 -0.052959 9 8 0 2.059431 2.213031 0.034707 10 6 0 -0.777160 -0.518439 1.467046 11 6 0 -1.275386 0.880323 1.400259 12 6 0 -1.342084 1.355834 -0.082491 13 6 0 -2.152832 0.564219 -1.047509 14 6 0 -2.371179 -0.635944 -0.658418 15 6 0 -1.422912 -1.247938 0.300508 16 1 0 -2.287821 0.998192 1.818409 17 1 0 -0.616881 1.536955 1.969440 18 1 0 0.122636 -0.567784 1.101302 19 1 0 -0.873370 -0.923666 2.481239 20 1 0 -2.543224 0.929414 -1.989344 21 1 0 -3.060375 -1.278206 -1.198085 22 1 0 -1.541187 -2.326169 0.467532 23 1 0 -1.169927 2.416307 -0.259602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551771 0.8682530 0.6509590 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.2190068727 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.380823428 A.U. after 16 cycles Convg = 0.9667D-08 -V/T = 2.0074 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 0.006353461 0.008826820 0.020625225 2 6 -0.078497314 -0.041454834 -0.017595500 3 6 0.045124168 0.064089757 0.065573752 4 6 -0.031679451 -0.002262618 -0.017141723 5 8 -0.005653988 0.000827424 -0.001451442 6 1 0.041280210 0.029682885 0.066251700 7 1 0.015187813 0.038410526 0.076505129 8 8 0.014365308 0.004541272 -0.000197137 9 8 -0.015342106 -0.003060492 -0.004293335 10 6 -0.022788964 -0.094137094 -0.066336674 11 6 0.028977116 -0.020956047 0.005361284 12 6 -0.000408142 0.016705289 -0.020285413 13 6 0.074447350 -0.032991860 -0.026220970 14 6 -0.093115309 -0.012651583 -0.015515040 15 6 -0.001634690 -0.024086498 -0.032727109 16 1 -0.003869607 0.000491832 -0.000546627 17 1 0.004858584 -0.000115257 0.000167500 18 1 0.023854539 0.092959558 -0.025492232 19 1 -0.005932757 -0.005260829 0.002933842 20 1 0.008952573 -0.005211817 -0.004692174 21 1 -0.004378312 0.005046205 0.003026952 22 1 -0.000218617 -0.003184190 0.000151672 23 1 0.000118135 -0.016208450 -0.008101679 ------------------------------------------------------------------- Cartesian Forces: Max 0.094137094 RMS 0.034019275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076792132 RMS 0.013318195 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.07D-02 DEPred=-1.23D-01 R= 7.39D-01 SS= 1.41D+00 RLast= 1.61D+00 DXNew= 1.4270D+00 4.8228D+00 Trust test= 7.39D-01 RLast= 1.61D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02134 0.00162 0.00385 0.00470 0.00588 Eigenvalues --- 0.00745 0.00930 0.01056 0.01216 0.01238 Eigenvalues --- 0.01496 0.01759 0.02061 0.02209 0.02643 Eigenvalues --- 0.03302 0.03468 0.03779 0.03945 0.04357 Eigenvalues --- 0.04574 0.05172 0.06227 0.06328 0.06500 Eigenvalues --- 0.07141 0.07570 0.07866 0.08755 0.08857 Eigenvalues --- 0.10094 0.10776 0.10941 0.13375 0.14672 Eigenvalues --- 0.16331 0.17343 0.18317 0.18597 0.22762 Eigenvalues --- 0.23609 0.24206 0.24884 0.26785 0.27874 Eigenvalues --- 0.28762 0.29988 0.31762 0.32513 0.33376 Eigenvalues --- 0.33955 0.35259 0.35455 0.35843 0.35972 Eigenvalues --- 0.37271 0.44715 0.50176 0.65079 0.92511 Eigenvalues --- 0.934631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37659220D-01 EMin=-2.13379901D-02 Quartic linear search produced a step of 0.15697. Iteration 1 RMS(Cart)= 0.07230277 RMS(Int)= 0.01438815 Iteration 2 RMS(Cart)= 0.01156052 RMS(Int)= 0.00493652 Iteration 3 RMS(Cart)= 0.00012431 RMS(Int)= 0.00493439 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00493439 Iteration 1 RMS(Cart)= 0.00072532 RMS(Int)= 0.00074006 Iteration 2 RMS(Cart)= 0.00037240 RMS(Int)= 0.00082546 Iteration 3 RMS(Cart)= 0.00019660 RMS(Int)= 0.00092911 Iteration 4 RMS(Cart)= 0.00010758 RMS(Int)= 0.00099780 Iteration 5 RMS(Cart)= 0.00006122 RMS(Int)= 0.00103917 Iteration 6 RMS(Cart)= 0.00003612 RMS(Int)= 0.00106362 Iteration 7 RMS(Cart)= 0.00002193 RMS(Int)= 0.00107808 Iteration 8 RMS(Cart)= 0.00001358 RMS(Int)= 0.00108669 Iteration 9 RMS(Cart)= 0.00000851 RMS(Int)= 0.00109187 Iteration 10 RMS(Cart)= 0.00000537 RMS(Int)= 0.00109500 Iteration 11 RMS(Cart)= 0.00000340 RMS(Int)= 0.00109692 Iteration 12 RMS(Cart)= 0.00000216 RMS(Int)= 0.00109809 Iteration 13 RMS(Cart)= 0.00000137 RMS(Int)= 0.00109882 Iteration 14 RMS(Cart)= 0.00000087 RMS(Int)= 0.00109927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73282 0.00347 0.00078 -0.02018 -0.02003 2.71279 R2 2.64946 -0.00216 -0.02149 0.04850 0.02823 2.67768 R3 2.29329 -0.01378 -0.00017 -0.02224 -0.02240 2.27089 R4 3.01636 -0.02684 0.02092 -0.02416 -0.00719 3.00917 R5 1.97566 0.01575 0.01518 0.11848 0.14697 2.12263 R6 3.63196 0.02301 0.00000 0.00000 0.00000 3.63196 R7 2.78429 0.00299 -0.02571 0.09534 0.06955 2.85384 R8 2.13294 -0.00564 0.04068 -0.03924 0.00898 2.14192 R9 4.24941 0.04530 0.04230 0.19041 0.22544 4.47484 R10 3.35447 0.03436 0.00000 0.00000 0.00000 3.35447 R11 3.26336 0.03010 0.05536 0.27491 0.34904 3.61240 R12 2.68763 -0.01445 0.01412 -0.07498 -0.05927 2.62836 R13 2.29796 -0.01000 0.00237 -0.01667 -0.01430 2.28366 R14 2.69036 0.02589 0.03982 0.13031 0.18381 2.87417 R15 3.48120 0.00774 0.06444 0.10054 0.18001 3.66121 R16 2.45927 0.05123 0.01337 0.31071 0.32832 2.78759 R17 2.80879 0.02379 0.00847 0.12401 0.13117 2.93996 R18 2.87212 0.00911 0.00347 0.03953 0.03912 2.91124 R19 1.83784 0.07068 -0.00199 0.28587 0.29237 2.13021 R20 2.07186 0.00032 -0.00559 0.00610 0.00051 2.07238 R21 2.94525 -0.00561 -0.00445 0.00845 -0.00030 2.94495 R22 2.08193 0.00035 0.00110 0.01092 0.01201 2.09395 R23 2.06038 0.00290 -0.00036 0.01011 0.00976 2.07013 R24 2.81260 -0.00347 0.00989 0.04165 0.03881 2.85141 R25 2.05764 0.00090 0.00084 0.00489 0.00573 2.06337 R26 2.41963 0.07679 -0.02054 0.24771 0.23181 2.65144 R27 2.04652 0.00216 0.00114 0.00078 0.00192 2.04843 R28 2.79864 0.00112 0.00985 0.04766 0.05771 2.85635 R29 2.05166 0.00180 0.00132 0.00663 0.00795 2.05962 R30 2.07394 -0.00011 0.00050 0.00724 0.00774 2.08168 A1 1.81753 0.01404 -0.01458 0.06529 0.04826 1.86579 A2 2.28600 -0.00235 -0.00161 0.01922 0.01730 2.30330 A3 2.15908 -0.01011 0.01312 -0.06749 -0.05512 2.10396 A4 1.93522 -0.01665 0.01224 -0.06382 -0.05270 1.88252 A5 2.32127 -0.01927 0.00017 -0.07202 -0.06783 2.25343 A6 2.00638 0.03729 -0.01452 0.15619 0.13456 2.14094 A7 1.69023 0.01894 -0.02148 0.07713 0.05622 1.74645 A8 2.69159 -0.00752 0.03106 0.00547 0.02374 2.71533 A9 1.61933 -0.00795 0.00416 -0.01751 -0.01724 1.60209 A10 1.54192 -0.00974 -0.00316 -0.02027 -0.02064 1.52128 A11 1.90136 -0.01143 -0.00955 -0.08200 -0.08629 1.81507 A12 1.71656 -0.00232 -0.01380 -0.02329 -0.03478 1.68178 A13 1.31677 -0.01552 -0.01007 -0.09339 -0.09482 1.22195 A14 1.45744 0.00621 0.01065 0.10025 0.10783 1.56527 A15 1.70560 0.01720 0.00368 0.13413 0.12492 1.83052 A16 1.96870 -0.00840 0.01360 -0.05934 -0.04730 1.92140 A17 2.19421 0.01695 -0.00367 0.05377 0.05049 2.24470 A18 2.11654 -0.00847 -0.00990 0.00941 -0.00027 2.11627 A19 1.94549 -0.00467 0.00210 0.01213 0.01415 1.95965 A20 1.76484 -0.00676 -0.03527 -0.13340 -0.15923 1.60561 A21 2.04756 -0.01612 -0.03878 -0.07701 -0.11161 1.93595 A22 1.63328 -0.00089 -0.02769 -0.13672 -0.15523 1.47804 A23 1.77896 0.00139 -0.00672 -0.00602 -0.01040 1.76857 A24 0.90622 0.00007 -0.01097 -0.05015 -0.05885 0.84737 A25 2.55895 -0.00599 0.01172 -0.03402 -0.02373 2.53522 A26 1.84916 0.00348 0.00175 -0.00838 -0.00696 1.84221 A27 1.91876 -0.00668 0.00588 -0.03822 -0.03090 1.88786 A28 1.93904 0.00443 -0.00284 0.03867 0.03400 1.97303 A29 1.65098 0.00878 -0.00630 0.07538 0.06144 1.71242 A30 2.08899 -0.00364 0.00078 0.03456 0.03465 2.12363 A31 1.99360 -0.00635 0.00119 -0.10186 -0.09536 1.89824 A32 1.92220 0.00473 -0.00934 0.00890 -0.00740 1.91479 A33 1.97324 0.00224 0.01226 0.00120 0.01490 1.98814 A34 1.91862 -0.00487 0.00122 -0.01296 -0.00991 1.90871 A35 1.86410 -0.00324 0.00124 -0.00191 0.00231 1.86641 A36 1.91638 -0.00029 -0.00486 0.00334 0.00009 1.91647 A37 1.86759 0.00136 -0.00001 0.00169 0.00032 1.86791 A38 2.35595 0.00230 0.03992 0.09118 0.12643 2.48239 A39 1.39186 0.01402 -0.03395 0.05687 0.02517 1.41703 A40 2.06903 0.00026 -0.01795 0.00621 -0.02174 2.04730 A41 2.03211 -0.00841 0.00400 -0.06491 -0.06086 1.97125 A42 2.09286 0.00264 0.00625 -0.00800 -0.01107 2.08179 A43 2.15233 -0.01413 0.03857 -0.10597 -0.07034 2.08198 A44 1.69616 -0.00191 -0.02580 0.00512 -0.02012 1.67603 A45 1.97621 -0.00477 0.00963 -0.05959 -0.04924 1.92696 A46 2.19061 -0.00328 -0.00837 0.02793 0.01367 2.20429 A47 2.11634 0.00807 -0.00106 0.03224 0.03322 2.14956 A48 2.06566 -0.00684 -0.00767 0.00062 -0.01692 2.04873 A49 2.10795 0.00605 0.00479 0.02308 0.03212 2.14007 A50 2.07585 0.00082 -0.00134 -0.01494 -0.01231 2.06354 A51 2.02984 0.00013 0.03809 0.04501 0.07489 2.10473 A52 1.68082 0.00790 -0.01167 0.08083 0.07040 1.75122 A53 1.37086 0.00302 0.00694 -0.04580 -0.03465 1.33621 A54 2.17813 -0.00449 -0.01384 0.00166 -0.02172 2.15640 A55 1.98290 0.00395 0.00108 -0.01025 -0.01271 1.97019 A56 2.02142 -0.00499 0.00131 -0.04525 -0.04509 1.97632 D1 0.34758 -0.00856 0.03406 -0.08745 -0.05380 0.29378 D2 -3.02617 0.00421 0.01806 0.04816 0.05864 -2.96753 D3 -3.00994 -0.00116 0.00799 -0.00701 0.00551 -3.00443 D4 -0.10050 0.01160 -0.00801 0.12860 0.11795 0.01745 D5 -0.22532 0.00229 -0.02950 0.05078 0.02313 -0.20219 D6 3.11195 -0.00532 -0.00547 -0.03414 -0.03749 3.07446 D7 -0.32299 0.01010 -0.02471 0.07557 0.05242 -0.27058 D8 2.81100 0.00794 -0.02194 0.24911 0.23400 3.04500 D9 1.40069 0.00801 -0.03959 0.05501 0.01790 1.41859 D10 0.98822 -0.00802 -0.03426 -0.02611 -0.05239 0.93583 D11 3.00528 0.00657 -0.01271 -0.00636 -0.02396 2.98132 D12 -0.14391 0.00441 -0.00995 0.16718 0.15762 0.01371 D13 -1.55422 0.00449 -0.02760 -0.02692 -0.05848 -1.61269 D14 -1.96669 -0.01154 -0.02227 -0.10804 -0.12877 -2.09546 D15 -1.60658 -0.00015 0.00376 -0.06517 -0.04467 -1.65125 D16 -2.53460 0.00683 0.04539 0.01196 0.05434 -2.48026 D17 1.29563 0.00724 -0.01110 0.05114 0.05927 1.35490 D18 0.36760 0.01423 0.03053 0.12828 0.15828 0.52588 D19 0.18089 -0.00475 0.00533 -0.03026 -0.02865 0.15224 D20 -3.05304 -0.00437 0.00530 0.01683 0.02020 -3.03284 D21 -2.95721 -0.00372 0.00329 -0.11020 -0.10598 -3.06319 D22 0.09205 -0.00334 0.00327 -0.06311 -0.05713 0.03492 D23 -1.45696 0.00071 0.00828 -0.02135 -0.01338 -1.47034 D24 1.59229 0.00109 0.00826 0.02574 0.03547 1.62777 D25 -1.32867 0.01258 0.00559 0.02422 0.02843 -1.30024 D26 1.72059 0.01296 0.00556 0.07131 0.07729 1.79787 D27 -1.01979 -0.00380 -0.03090 -0.16365 -0.19722 -1.21701 D28 2.11383 -0.00601 -0.02801 0.01882 -0.01267 2.10116 D29 0.42728 -0.00648 -0.01792 0.00408 -0.00993 0.41735 D30 0.76646 0.00559 -0.01805 0.07967 0.06678 0.83324 D31 0.46480 -0.01222 0.03298 -0.08025 -0.05021 0.41459 D32 2.22808 -0.00885 0.03866 -0.08949 -0.05376 2.17432 D33 -2.52973 -0.01093 0.01680 -0.06904 -0.05246 -2.58219 D34 2.16365 0.00558 0.01084 -0.00639 0.00213 2.16578 D35 -2.35626 0.00896 0.01652 -0.01563 -0.00141 -2.35768 D36 -0.83088 0.00687 -0.00534 0.00481 -0.00012 -0.83101 D37 -2.22991 -0.00510 0.00392 -0.07608 -0.07152 -2.30143 D38 -0.46663 -0.00173 0.00959 -0.08532 -0.07507 -0.54170 D39 1.05875 -0.00381 -0.01227 -0.06488 -0.07377 0.98497 D40 0.01320 0.00307 0.01332 -0.01226 0.00402 0.01723 D41 -3.04069 0.00119 0.01301 -0.05987 -0.04393 -3.08462 D42 0.05216 0.01285 0.02033 0.02847 0.04488 0.09704 D43 2.09958 0.01586 0.01081 0.02163 0.02836 2.12794 D44 -0.18115 -0.00872 -0.01659 -0.14876 -0.15072 -0.33186 D45 -2.53961 -0.00664 -0.02203 -0.11240 -0.12441 -2.66402 D46 -0.74712 0.00552 0.01000 -0.06823 -0.06215 -0.80927 D47 1.59217 0.00613 0.00706 0.02652 0.03346 1.62563 D48 -2.68160 -0.00024 0.01093 -0.03480 -0.02754 -2.70913 D49 0.24377 0.00040 -0.03078 0.00195 -0.02481 0.21896 D50 2.32749 0.00105 -0.02716 0.00649 -0.01719 2.31030 D51 -1.87002 0.00086 -0.01896 0.00043 -0.01395 -1.88397 D52 -0.68951 -0.00013 -0.01829 0.05580 0.03870 -0.65081 D53 1.39422 0.00052 -0.01468 0.06034 0.04632 1.44054 D54 -2.80330 0.00033 -0.00648 0.05428 0.04956 -2.75374 D55 1.07477 0.00879 -0.02250 0.12309 0.09327 1.16804 D56 -3.12469 0.00944 -0.01889 0.12764 0.10089 -3.02380 D57 -1.03902 0.00926 -0.01069 0.12157 0.10413 -0.93489 D58 -2.98435 -0.00129 -0.01861 -0.01039 -0.02777 -3.01212 D59 -0.90063 -0.00064 -0.01499 -0.00584 -0.02015 -0.92078 D60 1.18505 -0.00083 -0.00680 -0.01190 -0.01691 1.16813 D61 0.44721 -0.00924 0.00555 0.02796 0.03103 0.47825 D62 -1.63871 -0.01733 -0.00589 -0.14758 -0.15126 -1.78997 D63 1.99228 -0.00367 0.02912 -0.01255 0.01319 2.00547 D64 2.06718 -0.01011 -0.00651 0.01421 0.00821 2.07538 D65 -0.01875 -0.01819 -0.01795 -0.16133 -0.17409 -0.19284 D66 -2.67094 -0.00454 0.01706 -0.02630 -0.00964 -2.68058 D67 0.10795 -0.00674 -0.01099 0.03067 0.02131 0.12926 D68 -1.97798 -0.01482 -0.02242 -0.14488 -0.16098 -2.13896 D69 1.65302 -0.00117 0.01258 -0.00984 0.00347 1.65649 D70 -2.00930 -0.00359 -0.00824 0.08701 0.07880 -1.93050 D71 2.18796 -0.01167 -0.01968 -0.08854 -0.10349 2.08447 D72 -0.46423 0.00198 0.01533 0.04650 0.06096 -0.40327 D73 -0.80526 0.01335 -0.00554 0.04324 0.03452 -0.77074 D74 0.98889 0.01104 0.03230 0.11716 0.14889 1.13779 D75 -2.59359 -0.00111 0.01162 -0.04023 -0.02632 -2.61991 D76 -2.95422 0.00983 -0.01589 0.03765 0.01929 -2.93493 D77 -1.16007 0.00752 0.02196 0.11157 0.13366 -1.02641 D78 1.54062 -0.00463 0.00128 -0.04582 -0.04155 1.49908 D79 1.30987 0.01014 -0.01407 0.03501 0.01761 1.32748 D80 3.10402 0.00783 0.02378 0.10893 0.13198 -3.04718 D81 -0.47847 -0.00432 0.00310 -0.04847 -0.04323 -0.52170 D82 -0.35727 -0.01573 -0.01117 -0.20010 -0.20648 -0.56375 D83 2.77726 -0.01131 -0.02093 -0.10574 -0.12696 2.65030 D84 -3.04230 -0.00028 0.01080 -0.02269 -0.00688 -3.04918 D85 0.09223 0.00414 0.00104 0.07168 0.07263 0.16486 D86 0.53918 0.01152 -0.01664 0.10085 0.08461 0.62379 D87 -2.32341 0.01133 0.00733 0.06792 0.07485 -2.24857 D88 -0.42690 0.00536 -0.02496 0.11161 0.08527 -0.34163 D89 2.99369 0.00517 -0.00099 0.07868 0.07551 3.06920 D90 2.72142 0.00120 -0.01595 0.02175 0.00880 2.73021 D91 -0.14118 0.00101 0.00802 -0.01118 -0.00096 -0.14214 D92 -1.55515 0.00198 0.01047 -0.07446 -0.06239 -1.61754 D93 0.68393 0.00675 0.04383 0.06829 0.10497 0.78890 D94 -2.95661 -0.00496 0.00805 -0.06038 -0.05193 -3.00855 D95 1.31268 0.00304 -0.01260 -0.03600 -0.04574 1.26693 D96 -2.73143 0.00782 0.02076 0.10675 0.12162 -2.60981 D97 -0.08879 -0.00389 -0.01502 -0.02192 -0.03529 -0.12408 Item Value Threshold Converged? Maximum Force 0.072672 0.000450 NO RMS Force 0.012555 0.000300 NO Maximum Displacement 0.321176 0.001800 NO RMS Displacement 0.077130 0.001200 NO Predicted change in Energy=-1.567918D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393436 1.287770 0.063263 2 6 0 0.882772 0.134317 0.748514 3 6 0 -0.704513 0.254397 0.790892 4 6 0 -0.868341 1.713426 0.437247 5 8 0 0.353379 2.249924 0.044714 6 1 0 1.431453 -0.778621 1.105135 7 1 0 -1.760472 -0.095043 1.008993 8 8 0 -1.877880 2.377537 0.424428 9 8 0 2.497402 1.574335 -0.315194 10 6 0 -0.900557 -0.574611 -1.418557 11 6 0 0.425401 -1.375395 -1.563362 12 6 0 1.093347 -1.543271 -0.165407 13 6 0 0.357129 -2.371911 0.858373 14 6 0 -1.029414 -2.244837 0.685199 15 6 0 -1.526073 -1.047730 -0.092578 16 1 0 0.292277 -2.392752 -1.981786 17 1 0 1.102585 -0.837990 -2.236165 18 1 0 -0.643362 0.477656 -1.106638 19 1 0 -1.481805 -0.534977 -2.347658 20 1 0 0.804198 -2.937221 1.668050 21 1 0 -1.749555 -2.810742 1.275993 22 1 0 -2.622420 -0.942048 -0.074381 23 1 0 2.182257 -1.603944 -0.218470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435549 0.000000 3 C 2.449224 1.592385 0.000000 4 C 2.331669 2.378417 1.510189 0.000000 5 O 1.416969 2.291589 2.378664 1.390866 0.000000 6 H 2.314501 1.123248 2.393371 3.456215 3.385087 7 H 3.571235 2.665933 1.133458 2.096033 3.301071 8 O 3.466921 3.571872 2.453327 1.208461 2.266933 9 O 1.201702 2.410841 3.635646 3.451628 2.276574 10 C 3.305550 2.894657 2.367985 2.946211 3.419286 11 C 3.267331 2.798783 3.078220 3.900900 3.966615 12 C 2.856070 1.921951 2.716324 3.849348 3.870404 13 C 3.885795 2.563114 2.833572 4.285919 4.692911 14 C 4.328548 3.053005 2.522480 3.969291 4.746073 15 C 3.741976 2.811976 1.775110 2.887440 3.798119 16 H 4.352128 3.766869 3.960900 4.905043 5.066051 17 H 3.144967 3.146745 3.690797 4.188246 3.911385 18 H 2.484653 2.426635 1.911597 1.990307 2.336672 19 H 4.171566 3.952906 3.328332 3.631440 4.104512 20 H 4.557751 3.207190 3.637587 5.093209 5.453891 21 H 5.305366 3.985066 3.274524 4.684883 5.616824 22 H 4.595448 3.757938 2.420444 3.223368 4.365575 23 H 3.010585 2.375978 3.578503 4.554235 4.273916 6 7 8 9 10 6 H 0.000000 7 H 3.265717 0.000000 8 O 4.623460 2.543453 0.000000 9 O 2.947878 4.761280 4.509464 0.000000 10 C 3.442224 2.619626 3.614822 4.169113 0.000000 11 C 2.913615 3.610312 4.831243 3.814711 1.555759 12 C 1.520947 3.408938 4.954677 3.422466 2.546436 13 C 1.937431 3.113044 5.266957 4.640139 3.161720 14 C 2.895169 2.293666 4.706829 5.293892 2.689247 15 C 3.202170 1.475131 3.481884 4.807612 1.540563 16 H 3.664999 4.293950 5.766724 4.835068 2.246267 17 H 3.357969 4.390913 5.128503 3.384517 2.179548 18 H 3.282534 2.460044 2.734546 3.419574 1.127257 19 H 4.524181 3.396808 4.040307 4.941072 1.096654 20 H 2.317299 3.884567 6.081677 5.210982 4.244438 21 H 3.778560 2.728814 5.259265 6.308519 3.603009 22 H 4.225146 1.622983 3.438430 5.709882 2.215092 23 H 1.731125 4.396426 5.722781 3.195330 3.464603 11 12 13 14 15 11 C 0.000000 12 C 1.558400 0.000000 13 C 2.619639 1.508903 0.000000 14 C 2.815749 2.392037 1.403081 0.000000 15 C 2.465527 2.666875 2.490825 1.511514 0.000000 16 H 1.108068 2.159297 2.840976 2.980194 2.946963 17 H 1.095466 2.187588 3.533381 3.880594 3.398353 18 H 2.187385 2.825990 3.603094 3.282025 2.033298 19 H 2.226849 3.522823 4.127304 3.510912 2.313064 20 H 3.608990 2.321264 1.083984 2.192607 3.478527 21 H 3.853905 3.430190 2.192052 1.089902 2.243020 22 H 3.419659 3.765193 3.433985 2.193602 1.101579 23 H 2.224301 1.091890 2.253988 3.397381 3.751924 16 17 18 19 20 16 H 0.000000 17 H 1.771607 0.000000 18 H 3.143334 2.460709 0.000000 19 H 2.594717 2.604481 1.807912 0.000000 20 H 3.725562 4.442825 4.632031 5.207926 0.000000 21 H 3.867417 4.935757 4.208818 4.287382 2.586767 22 H 3.773353 4.308109 2.645333 2.575752 4.331108 23 H 2.702504 2.413186 3.620225 4.370525 2.689913 21 22 23 21 H 0.000000 22 H 2.465242 0.000000 23 H 4.375949 4.852195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.400026 1.239974 -0.185566 2 6 0 0.225540 0.752835 -0.851956 3 6 0 0.181246 -0.828501 -0.670007 4 6 0 1.601382 -1.082673 -0.223597 5 8 0 2.247389 0.123856 0.024338 6 1 0 -0.611677 1.332210 -1.326380 7 1 0 -0.267976 -1.865358 -0.758630 8 8 0 2.155907 -2.140353 -0.038683 9 8 0 1.785886 2.352991 0.051908 10 6 0 -0.743943 -0.627469 1.500469 11 6 0 -1.407143 0.777614 1.421130 12 6 0 -1.453333 1.254006 -0.061951 13 6 0 -2.316077 0.464921 -1.015788 14 6 0 -2.340414 -0.888823 -0.647792 15 6 0 -1.230758 -1.385128 0.250550 16 1 0 -2.447454 0.805378 1.801653 17 1 0 -0.827159 1.487354 2.021075 18 1 0 0.340081 -0.521349 1.210055 19 1 0 -0.799035 -1.072311 2.501333 20 1 0 -2.801786 0.845986 -1.906798 21 1 0 -2.956195 -1.626470 -1.162164 22 1 0 -1.239153 -2.478024 0.388334 23 1 0 -1.402254 2.340108 -0.161938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2398333 0.8422046 0.6372908 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9621907241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986165. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.475362941 A.U. after 15 cycles Convg = 0.7127D-08 -V/T = 2.0094 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 0.000733319 0.022435805 0.013659154 2 6 -0.053669637 -0.079924807 0.001658236 3 6 0.000609768 0.023080566 0.030006618 4 6 -0.006451379 -0.014434372 -0.013529538 5 8 0.002652920 0.001619295 -0.002188355 6 1 0.005458242 0.068024324 0.042632298 7 1 0.032525529 0.029106751 0.074126221 8 8 0.005468741 -0.002383422 0.002294749 9 8 0.002530799 -0.003974924 -0.006155981 10 6 0.029942848 0.005170488 -0.008871925 11 6 -0.000545797 0.002127958 0.004868325 12 6 -0.011330278 0.003187500 -0.011099929 13 6 -0.054219610 0.002106718 -0.049272842 14 6 0.034775531 0.003380452 -0.002031271 15 6 0.014307038 -0.014726268 -0.029686699 16 1 -0.004925522 0.005848603 0.001822869 17 1 0.001547600 -0.000702380 0.002202783 18 1 -0.003824591 -0.028415338 -0.050761574 19 1 -0.004748580 -0.010974340 0.003875080 20 1 0.003836161 -0.004217585 -0.005093487 21 1 0.002644579 0.003394945 0.001624882 22 1 0.003738815 -0.000635779 0.001276885 23 1 -0.001056495 -0.009094189 -0.001356499 ------------------------------------------------------------------- Cartesian Forces: Max 0.079924807 RMS 0.023718647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051803725 RMS 0.009753191 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.45D-02 DEPred=-1.57D-01 R= 6.03D-01 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 2.4000D+00 3.5335D+00 Trust test= 6.03D-01 RLast= 1.18D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.07363 0.00179 0.00376 0.00466 0.00582 Eigenvalues --- 0.00741 0.00926 0.01051 0.01185 0.01242 Eigenvalues --- 0.01480 0.01781 0.02090 0.02225 0.02653 Eigenvalues --- 0.03114 0.03354 0.03751 0.03871 0.04293 Eigenvalues --- 0.04469 0.04825 0.05423 0.06052 0.06438 Eigenvalues --- 0.07011 0.07211 0.07629 0.08123 0.08590 Eigenvalues --- 0.09529 0.09998 0.10799 0.11144 0.13511 Eigenvalues --- 0.15289 0.17044 0.17944 0.18582 0.19430 Eigenvalues --- 0.22999 0.23698 0.24459 0.25917 0.27871 Eigenvalues --- 0.28383 0.29992 0.30802 0.32273 0.32531 Eigenvalues --- 0.33677 0.35354 0.35712 0.35870 0.35959 Eigenvalues --- 0.37558 0.48341 0.52965 0.58511 0.92546 Eigenvalues --- 0.928751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07442293D+00 EMin=-2.07363122D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.42D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.16D-03. Quartic linear search produced a step of 0.50947. Iteration 1 RMS(Cart)= 0.05524388 RMS(Int)= 0.00453122 Iteration 2 RMS(Cart)= 0.00245169 RMS(Int)= 0.00313054 Iteration 3 RMS(Cart)= 0.00001309 RMS(Int)= 0.00313050 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00313050 Iteration 1 RMS(Cart)= 0.00068392 RMS(Int)= 0.00061789 Iteration 2 RMS(Cart)= 0.00032898 RMS(Int)= 0.00068953 Iteration 3 RMS(Cart)= 0.00016193 RMS(Int)= 0.00077038 Iteration 4 RMS(Cart)= 0.00008283 RMS(Int)= 0.00082045 Iteration 5 RMS(Cart)= 0.00004469 RMS(Int)= 0.00084895 Iteration 6 RMS(Cart)= 0.00002557 RMS(Int)= 0.00086505 Iteration 7 RMS(Cart)= 0.00001539 RMS(Int)= 0.00087427 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00087965 Iteration 9 RMS(Cart)= 0.00000611 RMS(Int)= 0.00088284 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00088477 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00088596 Iteration 12 RMS(Cart)= 0.00000164 RMS(Int)= 0.00088669 Iteration 13 RMS(Cart)= 0.00000106 RMS(Int)= 0.00088715 Iteration 14 RMS(Cart)= 0.00000069 RMS(Int)= 0.00088744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71279 0.01403 -0.01020 -0.04272 -0.05366 2.65913 R2 2.67768 -0.00588 0.01438 0.05201 0.06663 2.74431 R3 2.27089 0.00332 -0.01141 0.05280 0.04139 2.31227 R4 3.00917 -0.03895 -0.00366 0.13488 0.12998 3.13916 R5 2.12263 -0.03469 0.07488 0.11774 0.20179 2.32442 R6 3.63196 -0.00358 0.00000 0.00000 0.00000 3.63196 R7 2.85384 -0.00940 0.03544 0.05299 0.08861 2.94245 R8 2.14192 -0.02297 0.00458 0.10742 0.11928 2.26121 R9 4.47484 0.02283 0.11485 -0.04818 0.06361 4.53845 R10 3.35447 0.00473 0.00000 0.00000 0.00000 3.35447 R11 3.61240 0.03312 0.17782 0.02592 0.21324 3.82564 R12 2.62836 -0.00140 -0.03020 0.03323 0.00361 2.63197 R13 2.28366 -0.00590 -0.00729 0.03978 0.03250 2.31616 R14 2.87417 0.02231 0.09365 0.02645 0.13098 3.00516 R15 3.66121 0.01595 0.09171 0.09052 0.18627 3.84749 R16 2.78759 0.03551 0.16727 0.02819 0.20094 2.98853 R17 2.93996 -0.02062 0.06683 -0.02285 0.04470 2.98466 R18 2.91124 -0.00833 0.01993 -0.01713 0.00227 2.91351 R19 2.13021 -0.02940 0.14895 -0.14384 0.01071 2.14092 R20 2.07238 -0.00116 0.00026 0.00071 0.00097 2.07335 R21 2.94495 -0.01502 -0.00015 0.05122 0.04833 2.99328 R22 2.09395 -0.00546 0.00612 0.00770 0.01382 2.10777 R23 2.07013 -0.00075 0.00497 -0.01004 -0.00507 2.06506 R24 2.85141 -0.01799 0.01977 0.05455 0.07015 2.92157 R25 2.06337 -0.00048 0.00292 -0.00145 0.00147 2.06484 R26 2.65144 -0.05180 0.11810 -0.24751 -0.12826 2.52318 R27 2.04843 -0.00002 0.00098 -0.01176 -0.01079 2.03765 R28 2.85635 -0.02096 0.02940 0.02179 0.05222 2.90857 R29 2.05962 -0.00263 0.00405 -0.00492 -0.00087 2.05875 R30 2.08168 -0.00376 0.00394 0.00670 0.01065 2.09233 A1 1.86579 0.00224 0.02459 -0.04315 -0.02034 1.84545 A2 2.30330 -0.00318 0.00881 0.03292 0.04163 2.34493 A3 2.10396 0.00192 -0.02808 0.01295 -0.01553 2.08843 A4 1.88252 -0.00193 -0.02685 0.06297 0.03676 1.91928 A5 2.25343 -0.01491 -0.03456 0.07809 0.04560 2.29903 A6 2.14094 0.01753 0.06855 -0.13968 -0.07754 2.06340 A7 1.74645 0.00938 0.02864 -0.06365 -0.03466 1.71179 A8 2.71533 -0.00700 0.01209 0.02867 0.02802 2.74335 A9 1.60209 -0.00643 -0.00878 0.04926 0.03696 1.63906 A10 1.52128 -0.00273 -0.01052 0.04981 0.03904 1.56032 A11 1.81507 -0.00251 -0.04396 0.02654 -0.01633 1.79874 A12 1.68178 -0.00811 -0.01772 0.01464 -0.00205 1.67972 A13 1.22195 0.00288 -0.04831 0.03328 -0.00905 1.21290 A14 1.56527 0.01027 0.05494 -0.00564 0.04484 1.61012 A15 1.83052 0.00557 0.06364 -0.03466 0.01798 1.84850 A16 1.92140 0.00214 -0.02410 0.00699 -0.01763 1.90376 A17 2.24470 -0.00065 0.02572 -0.06399 -0.03895 2.20575 A18 2.11627 -0.00139 -0.00014 0.05813 0.05733 2.17360 A19 1.95965 -0.00922 0.00721 0.03779 0.04518 2.00483 A20 1.60561 -0.00027 -0.08112 -0.05571 -0.12389 1.48172 A21 1.93595 -0.01319 -0.05686 0.03790 -0.01726 1.91870 A22 1.47804 -0.00552 -0.07909 -0.04631 -0.11532 1.36273 A23 1.76857 0.00390 -0.00530 -0.02177 -0.02528 1.74329 A24 0.84737 -0.00437 -0.02998 0.01248 -0.01666 0.83071 A25 2.53522 -0.00261 -0.01209 0.00353 -0.00971 2.52551 A26 1.84221 0.00026 -0.00354 -0.04331 -0.04653 1.79568 A27 1.88786 -0.00059 -0.01574 0.01105 -0.00265 1.88521 A28 1.97303 -0.00104 0.01732 0.01770 0.03420 2.00724 A29 1.71242 0.00135 0.03130 0.03448 0.06212 1.77454 A30 2.12363 0.00210 0.01765 0.01461 0.03146 2.15509 A31 1.89824 -0.00204 -0.04858 -0.03167 -0.07770 1.82053 A32 1.91479 -0.00454 -0.00377 -0.00835 -0.01702 1.89777 A33 1.98814 -0.00078 0.00759 -0.01768 -0.00926 1.97888 A34 1.90871 0.00138 -0.00505 0.01767 0.01455 1.92326 A35 1.86641 0.00163 0.00118 0.01029 0.01369 1.88010 A36 1.91647 0.00228 0.00004 0.00286 0.00381 1.92028 A37 1.86791 0.00028 0.00016 -0.00446 -0.00517 1.86274 A38 2.48239 -0.00299 0.06441 0.05624 0.11524 2.59763 A39 1.41703 0.00640 0.01282 -0.04925 -0.03173 1.38530 A40 2.04730 -0.00640 -0.01107 -0.01075 -0.03111 2.01619 A41 1.97125 -0.00159 -0.03101 0.00895 -0.02340 1.94784 A42 2.08179 0.00347 -0.00564 -0.02161 -0.03459 2.04720 A43 2.08198 -0.00434 -0.03584 0.02717 -0.01451 2.06747 A44 1.67603 -0.00177 -0.01025 0.00450 -0.00368 1.67236 A45 1.92696 0.00709 -0.02509 -0.01793 -0.04400 1.88297 A46 2.20429 -0.00538 0.00697 0.04701 0.05076 2.25504 A47 2.14956 -0.00172 0.01693 -0.03044 -0.01232 2.13724 A48 2.04873 0.00282 -0.00862 0.05026 0.03723 2.08597 A49 2.14007 -0.00385 0.01636 -0.02763 -0.00935 2.13072 A50 2.06354 0.00092 -0.00627 -0.01888 -0.02292 2.04061 A51 2.10473 0.00518 0.03815 -0.01258 0.01575 2.12048 A52 1.75122 0.00100 0.03587 0.01505 0.05089 1.80211 A53 1.33621 0.00116 -0.01765 -0.02311 -0.03625 1.29996 A54 2.15640 -0.00594 -0.01107 0.02870 0.01181 2.16822 A55 1.97019 0.00254 -0.00648 -0.02740 -0.03447 1.93572 A56 1.97632 -0.00039 -0.02297 0.00070 -0.02365 1.95268 D1 0.29378 -0.00689 -0.02741 -0.00692 -0.03393 0.25985 D2 -2.96753 0.00112 0.02987 -0.00420 0.02509 -2.94244 D3 -3.00443 0.00094 0.00281 0.01339 0.01761 -2.98681 D4 0.01745 0.00895 0.06009 0.01610 0.07663 0.09408 D5 -0.20219 0.00483 0.01178 0.02249 0.03382 -0.16837 D6 3.07446 -0.00136 -0.01910 0.00203 -0.01484 3.05962 D7 -0.27058 0.00807 0.02670 -0.01105 0.01739 -0.25318 D8 3.04500 0.00878 0.11921 0.10894 0.23074 -3.00744 D9 1.41859 -0.00085 0.00912 0.00948 0.01907 1.43766 D10 0.93583 0.00931 -0.02669 0.04107 0.01852 0.95435 D11 2.98132 0.00328 -0.01221 -0.03050 -0.04150 2.93982 D12 0.01371 0.00399 0.08030 0.08949 0.17185 0.18556 D13 -1.61269 -0.00564 -0.02979 -0.00997 -0.03982 -1.65252 D14 -2.09546 0.00452 -0.06561 0.02162 -0.04037 -2.13583 D15 -1.65125 0.00316 -0.02276 -0.04809 -0.06783 -1.71908 D16 -2.48026 0.01197 0.02769 -0.00641 0.02185 -2.45841 D17 1.35490 0.01062 0.03019 -0.03004 0.00286 1.35776 D18 0.52588 0.01943 0.08064 0.01163 0.09254 0.61843 D19 0.15224 -0.00438 -0.01460 0.01147 -0.00595 0.14628 D20 -3.03284 -0.00181 0.01029 0.04327 0.04981 -2.98303 D21 -3.06319 -0.00577 -0.05399 -0.03485 -0.08306 3.13694 D22 0.03492 -0.00320 -0.02911 -0.00304 -0.02730 0.00762 D23 -1.47034 0.00255 -0.00682 -0.03391 -0.03910 -1.50944 D24 1.62777 0.00512 0.01807 -0.00210 0.01666 1.64443 D25 -1.30024 0.00158 0.01449 -0.07472 -0.05985 -1.36009 D26 1.79787 0.00415 0.03937 -0.04291 -0.00409 1.79378 D27 -1.21701 -0.01256 -0.10048 -0.07984 -0.18257 -1.39958 D28 2.10116 -0.01225 -0.00645 0.04518 0.03488 2.13604 D29 0.41735 -0.00641 -0.00506 0.03089 0.02678 0.44413 D30 0.83324 -0.01576 0.03402 0.01109 0.04489 0.87813 D31 0.41459 -0.00626 -0.02558 0.02742 0.00093 0.41552 D32 2.17432 -0.00943 -0.02739 -0.01120 -0.04004 2.13428 D33 -2.58219 -0.00925 -0.02673 0.03309 0.00701 -2.57518 D34 2.16578 0.00201 0.00108 -0.03009 -0.02972 2.13606 D35 -2.35768 -0.00116 -0.00072 -0.06871 -0.07069 -2.42837 D36 -0.83101 -0.00098 -0.00006 -0.02441 -0.02365 -0.85465 D37 -2.30143 0.00047 -0.03644 -0.00369 -0.04098 -2.34241 D38 -0.54170 -0.00270 -0.03824 -0.04232 -0.08195 -0.62365 D39 0.98497 -0.00253 -0.03759 0.00198 -0.03490 0.95007 D40 0.01723 0.00226 0.00205 -0.02797 -0.02296 -0.00574 D41 -3.08462 -0.00010 -0.02238 -0.05360 -0.07471 3.12386 D42 0.09704 0.00893 0.02286 -0.06519 -0.04376 0.05328 D43 2.12794 0.01356 0.01445 -0.09092 -0.07749 2.05045 D44 -0.33186 -0.01085 -0.07678 -0.06560 -0.13627 -0.46813 D45 -2.66402 -0.00405 -0.06338 -0.04745 -0.10749 -2.77151 D46 -0.80927 0.00354 -0.03166 -0.06011 -0.09237 -0.90163 D47 1.62563 0.00069 0.01705 -0.01193 0.00853 1.63416 D48 -2.70913 0.00022 -0.01403 -0.01633 -0.03072 -2.73985 D49 0.21896 0.00012 -0.01264 0.01887 0.00775 0.22671 D50 2.31030 -0.00156 -0.00876 0.01427 0.00713 2.31744 D51 -1.88397 -0.00074 -0.00711 0.00951 0.00470 -1.87927 D52 -0.65081 0.00389 0.01972 0.01133 0.03065 -0.62016 D53 1.44054 0.00221 0.02360 0.00674 0.03003 1.47057 D54 -2.75374 0.00304 0.02525 0.00198 0.02760 -2.72613 D55 1.16804 0.00529 0.04752 0.03619 0.07960 1.24764 D56 -3.02380 0.00361 0.05140 0.03159 0.07898 -2.94482 D57 -0.93489 0.00443 0.05305 0.02683 0.07655 -0.85834 D58 -3.01212 0.00166 -0.01415 0.01515 0.00126 -3.01087 D59 -0.92078 -0.00002 -0.01027 0.01056 0.00064 -0.92014 D60 1.16813 0.00081 -0.00862 0.00580 -0.00179 1.16634 D61 0.47825 -0.00822 0.01581 0.05334 0.06604 0.54429 D62 -1.78997 -0.00916 -0.07706 0.00543 -0.07263 -1.86261 D63 2.00547 -0.00328 0.00672 0.00426 0.00762 2.01309 D64 2.07538 -0.00426 0.00418 0.06489 0.06925 2.14463 D65 -0.19284 -0.00520 -0.08869 0.01699 -0.06942 -0.26226 D66 -2.68058 0.00068 -0.00491 0.01582 0.01083 -2.66975 D67 0.12926 -0.00418 0.01086 0.05219 0.06427 0.19353 D68 -2.13896 -0.00512 -0.08201 0.00429 -0.07441 -2.21337 D69 1.65649 0.00076 0.00177 0.00312 0.00584 1.66233 D70 -1.93050 -0.00366 0.04015 0.05864 0.09852 -1.83198 D71 2.08447 -0.00460 -0.05273 0.01073 -0.04015 2.04431 D72 -0.40327 0.00128 0.03106 0.00956 0.04010 -0.36318 D73 -0.77074 0.00391 0.01759 -0.05437 -0.03848 -0.80922 D74 1.13779 0.00233 0.07586 0.01902 0.09317 1.23095 D75 -2.61991 -0.00300 -0.01341 -0.02322 -0.03497 -2.65489 D76 -2.93493 0.00658 0.00983 -0.03420 -0.02542 -2.96036 D77 -1.02641 0.00500 0.06810 0.03919 0.10622 -0.92019 D78 1.49908 -0.00033 -0.02117 -0.00305 -0.02192 1.47716 D79 1.32748 0.00419 0.00897 -0.03603 -0.02888 1.29860 D80 -3.04718 0.00261 0.06724 0.03736 0.10277 -2.94442 D81 -0.52170 -0.00272 -0.02202 -0.00488 -0.02537 -0.54707 D82 -0.56375 -0.00806 -0.10519 -0.02641 -0.12782 -0.69157 D83 2.65030 -0.00793 -0.06468 -0.00398 -0.06562 2.58467 D84 -3.04918 -0.00025 -0.00351 0.00728 0.00375 -3.04543 D85 0.16486 -0.00012 0.03700 0.02970 0.06595 0.23081 D86 0.62379 0.01012 0.04310 0.00869 0.05366 0.67745 D87 -2.24857 0.01034 0.03813 -0.00508 0.03443 -2.21413 D88 -0.34163 0.00111 0.04344 0.03164 0.07408 -0.26755 D89 3.06920 0.00132 0.03847 0.01787 0.05485 3.12405 D90 2.73021 0.00078 0.00448 0.01385 0.02023 2.75045 D91 -0.14214 0.00100 -0.00049 0.00008 0.00100 -0.14114 D92 -1.61754 0.00269 -0.03179 -0.02320 -0.05283 -1.67036 D93 0.78890 0.00600 0.05348 0.00389 0.05466 0.84357 D94 -3.00855 0.00106 -0.02646 -0.00407 -0.02961 -3.03816 D95 1.26693 0.00171 -0.02330 -0.01206 -0.03303 1.23391 D96 -2.60981 0.00502 0.06196 0.01503 0.07446 -2.53535 D97 -0.12408 0.00008 -0.01798 0.00707 -0.00981 -0.13389 Item Value Threshold Converged? Maximum Force 0.052147 0.000450 NO RMS Force 0.009781 0.000300 NO Maximum Displacement 0.240539 0.001800 NO RMS Displacement 0.055452 0.001200 NO Predicted change in Energy=-4.240894D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472184 1.323141 0.105080 2 6 0 0.942076 0.194621 0.757384 3 6 0 -0.716801 0.279121 0.779130 4 6 0 -0.864597 1.779505 0.389907 5 8 0 0.383199 2.280744 0.027152 6 1 0 1.479830 -0.805659 1.229857 7 1 0 -1.833443 -0.035423 1.072340 8 8 0 -1.899294 2.436293 0.406309 9 8 0 2.589697 1.644791 -0.275590 10 6 0 -0.954412 -0.592504 -1.446113 11 6 0 0.407378 -1.382130 -1.574809 12 6 0 1.063967 -1.501500 -0.138279 13 6 0 0.343697 -2.451104 0.846434 14 6 0 -0.971703 -2.291741 0.681795 15 6 0 -1.496992 -1.062934 -0.081804 16 1 0 0.283974 -2.414523 -1.978561 17 1 0 1.084744 -0.857896 -2.253434 18 1 0 -0.711039 0.493439 -1.233926 19 1 0 -1.560426 -0.560982 -2.360186 20 1 0 0.758840 -3.056979 1.635897 21 1 0 -1.700138 -2.865561 1.253633 22 1 0 -2.602096 -1.000828 -0.053351 23 1 0 2.152601 -1.573620 -0.198262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407151 0.000000 3 C 2.517137 1.661170 0.000000 4 C 2.397903 2.431248 1.557078 0.000000 5 O 1.452227 2.279801 2.404572 1.392777 0.000000 6 H 2.407690 1.230028 2.491002 3.589558 3.489266 7 H 3.702493 2.802788 1.196578 2.167565 3.372024 8 O 3.563245 3.636170 2.488107 1.225658 2.318994 9 O 1.223602 2.425836 3.729667 3.520395 2.316187 10 C 3.458940 3.011915 2.401644 3.000910 3.495034 11 C 3.357727 2.865514 3.092662 3.933696 3.997938 12 C 2.864343 1.921951 2.680183 3.842308 3.846580 13 C 4.008494 2.714010 2.929729 4.423398 4.802413 14 C 4.401427 3.138513 2.585301 4.083101 4.813724 15 C 3.813698 2.869623 1.775111 2.949897 3.837600 16 H 4.441119 3.837463 3.982728 4.951639 5.106688 17 H 3.235680 3.192675 3.706051 4.212252 3.942626 18 H 2.692175 2.605263 2.024440 2.077108 2.445840 19 H 4.338684 4.068500 3.357496 3.677644 4.189566 20 H 4.694435 3.373168 3.747149 5.251630 5.587526 21 H 5.378478 4.073361 3.328833 4.797999 5.685860 22 H 4.693154 3.827211 2.426032 3.308418 4.437024 23 H 2.991022 2.346339 3.552662 4.548942 4.247083 6 7 8 9 10 6 H 0.000000 7 H 3.405269 0.000000 8 O 4.754678 2.560725 0.000000 9 O 3.082674 4.919776 4.608959 0.000000 10 C 3.623780 2.725002 3.673946 4.351588 0.000000 11 C 3.057552 3.720524 4.881180 3.951295 1.579413 12 C 1.590261 3.465539 4.958196 3.499407 2.571101 13 C 2.036002 3.259829 5.395495 4.804146 3.224167 14 C 2.918703 2.446650 4.826036 5.394112 2.723178 15 C 3.263146 1.581463 3.555937 4.906155 1.541764 16 H 3.783181 4.410393 5.829638 4.969356 2.266463 17 H 3.506015 4.500339 5.179807 3.527066 2.209154 18 H 3.543697 2.618844 2.806600 3.624759 1.132927 19 H 4.710778 3.483243 4.092918 5.141449 1.097167 20 H 2.398570 4.020861 6.225239 5.395596 4.302052 21 H 3.788926 2.839070 5.372828 6.409718 3.607149 22 H 4.283321 1.670334 3.538222 5.831244 2.195763 23 H 1.755536 4.457468 5.732605 3.248877 3.489019 11 12 13 14 15 11 C 0.000000 12 C 1.583975 0.000000 13 C 2.647486 1.546027 0.000000 14 C 2.796698 2.332585 1.335207 0.000000 15 C 2.440815 2.598854 2.485313 1.539149 0.000000 16 H 1.115383 2.197417 2.825863 2.944366 2.931948 17 H 1.092785 2.211005 3.563236 3.860111 3.379850 18 H 2.210162 2.886324 3.756421 3.390451 2.089833 19 H 2.272302 3.564952 4.180988 3.549052 2.333882 20 H 3.638307 2.379142 1.078276 2.119122 3.466337 21 H 3.826523 3.382064 2.124816 1.089443 2.252582 22 H 3.393694 3.701068 3.404499 2.205692 1.107213 23 H 2.230998 1.092668 2.265724 3.324376 3.686990 16 17 18 19 20 16 H 0.000000 17 H 1.771970 0.000000 18 H 3.162400 2.467862 0.000000 19 H 2.642549 2.663922 1.761171 0.000000 20 H 3.701696 4.479853 4.796029 5.251445 0.000000 21 H 3.819321 4.907730 4.295247 4.288391 2.495864 22 H 3.746247 4.295764 2.683782 2.569052 4.286864 23 H 2.714471 2.424111 3.680457 4.414286 2.739902 21 22 23 21 H 0.000000 22 H 2.449279 0.000000 23 H 4.315172 4.791267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.461752 1.266965 -0.189564 2 6 0 0.296733 0.815704 -0.836995 3 6 0 0.166135 -0.833376 -0.685463 4 6 0 1.620669 -1.125554 -0.212756 5 8 0 2.266900 0.081183 0.044147 6 1 0 -0.608834 1.420873 -1.408562 7 1 0 -0.280431 -1.926710 -0.877816 8 8 0 2.137942 -2.230185 -0.092523 9 8 0 1.912516 2.369640 0.089941 10 6 0 -0.803671 -0.719967 1.508736 11 6 0 -1.413974 0.735968 1.460458 12 6 0 -1.398573 1.244575 -0.039561 13 6 0 -2.399705 0.547699 -0.989454 14 6 0 -2.417886 -0.752020 -0.684203 15 6 0 -1.294078 -1.342347 0.186170 16 1 0 -2.466708 0.786966 1.825464 17 1 0 -0.829590 1.411056 2.090482 18 1 0 0.311207 -0.638823 1.324378 19 1 0 -0.881907 -1.223670 2.480300 20 1 0 -2.919603 0.948513 -1.844869 21 1 0 -3.061639 -1.459816 -1.205252 22 1 0 -1.374846 -2.443151 0.273514 23 1 0 -1.330930 2.333770 -0.094369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2092559 0.8082262 0.6131120 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.9039163386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.468085745 A.U. after 15 cycles Convg = 0.5600D-08 -V/T = 2.0105 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 0.019712027 0.046321027 -0.011407442 2 6 -0.060003995 -0.145094085 0.029960604 3 6 -0.022953710 0.017608055 0.019547678 4 6 -0.019547427 -0.026209597 -0.005249681 5 8 0.001338146 0.003467094 -0.001560200 6 1 -0.012917710 0.091636265 0.016030566 7 1 0.057515724 0.034289898 0.061207502 8 8 0.036717564 -0.012805958 -0.002889056 9 8 -0.033719749 -0.014369603 0.009282581 10 6 0.041119734 0.004218766 -0.008954033 11 6 -0.007017635 0.005083728 0.008711570 12 6 0.005436015 -0.000831986 -0.013322123 13 6 0.000633012 0.028680062 -0.044770920 14 6 -0.027560054 0.015576947 -0.006715791 15 6 0.013844086 0.003454721 -0.025033195 16 1 -0.003322716 0.009870475 0.005780135 17 1 0.002811318 0.000958678 0.002145208 18 1 -0.003884520 -0.031828457 -0.032788526 19 1 -0.004467057 -0.017222386 0.003487490 20 1 0.010460110 -0.005347808 -0.004060111 21 1 -0.000188147 0.002131811 0.000222420 22 1 0.007084820 0.000452184 0.004795841 23 1 -0.001089835 -0.010039832 -0.004420515 ------------------------------------------------------------------- Cartesian Forces: Max 0.145094085 RMS 0.029572273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072967081 RMS 0.012862828 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65509. Iteration 1 RMS(Cart)= 0.03583566 RMS(Int)= 0.00146208 Iteration 2 RMS(Cart)= 0.00117590 RMS(Int)= 0.00041988 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00041987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041987 Iteration 1 RMS(Cart)= 0.00008739 RMS(Int)= 0.00007855 Iteration 2 RMS(Cart)= 0.00004258 RMS(Int)= 0.00008775 Iteration 3 RMS(Cart)= 0.00002091 RMS(Int)= 0.00009803 Iteration 4 RMS(Cart)= 0.00001042 RMS(Int)= 0.00010423 Iteration 5 RMS(Cart)= 0.00000532 RMS(Int)= 0.00010762 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00010943 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00011041 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00011094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65913 0.02484 0.03516 0.00000 0.03531 2.69444 R2 2.74431 -0.01955 -0.04365 0.00000 -0.04357 2.70074 R3 2.31227 -0.03746 -0.02711 0.00000 -0.02711 2.28516 R4 3.13916 -0.04702 -0.08515 0.00000 -0.08516 3.05400 R5 2.32442 -0.07297 -0.13219 0.00000 -0.13335 2.19107 R6 3.63196 -0.01808 0.00000 0.00000 0.00000 3.63196 R7 2.94245 -0.02600 -0.05805 0.00000 -0.05811 2.88434 R8 2.26121 -0.04113 -0.07814 0.00000 -0.07923 2.18198 R9 4.53845 0.01815 -0.04167 0.00000 -0.04173 4.49672 R10 3.35447 -0.00964 0.00000 0.00000 0.00002 3.35449 R11 3.82564 0.02403 -0.13969 0.00000 -0.13990 3.68573 R12 2.63197 -0.01385 -0.00236 0.00000 -0.00235 2.62962 R13 2.31616 -0.03790 -0.02129 0.00000 -0.02129 2.29487 R14 3.00516 0.02218 -0.08581 0.00000 -0.08740 2.91775 R15 3.84749 0.00331 -0.12203 0.00000 -0.12175 3.72573 R16 2.98853 0.02497 -0.13163 0.00000 -0.13285 2.85568 R17 2.98466 -0.02268 -0.02928 0.00000 -0.02966 2.95500 R18 2.91351 -0.01124 -0.00149 0.00000 -0.00173 2.91178 R19 2.14092 -0.03104 -0.00702 0.00000 -0.00748 2.13344 R20 2.07335 -0.00093 -0.00064 0.00000 -0.00064 2.07271 R21 2.99328 -0.02161 -0.03166 0.00000 -0.03152 2.96176 R22 2.10777 -0.01086 -0.00906 0.00000 -0.00906 2.09871 R23 2.06506 0.00087 0.00332 0.00000 0.00332 2.06838 R24 2.92157 -0.02952 -0.04596 0.00000 -0.04591 2.87565 R25 2.06484 -0.00018 -0.00096 0.00000 -0.00096 2.06388 R26 2.52318 0.00194 0.08402 0.00000 0.08420 2.60738 R27 2.03765 0.00406 0.00707 0.00000 0.00707 2.04471 R28 2.90857 -0.03225 -0.03421 0.00000 -0.03436 2.87421 R29 2.05875 -0.00088 0.00057 0.00000 0.00057 2.05932 R30 2.09233 -0.00692 -0.00697 0.00000 -0.00697 2.08536 A1 1.84545 0.00944 0.01332 0.00000 0.01364 1.85909 A2 2.34493 -0.00838 -0.02727 0.00000 -0.02731 2.31762 A3 2.08843 -0.00070 0.01017 0.00000 0.01022 2.09865 A4 1.91928 -0.01330 -0.02408 0.00000 -0.02422 1.89506 A5 2.29903 -0.02117 -0.02987 0.00000 -0.02992 2.26912 A6 2.06340 0.03482 0.05079 0.00000 0.05137 2.11477 A7 1.71179 0.01113 0.02271 0.00000 0.02270 1.73449 A8 2.74335 -0.00729 -0.01836 0.00000 -0.01683 2.72652 A9 1.63906 -0.00909 -0.02422 0.00000 -0.02363 1.61543 A10 1.56032 -0.00499 -0.02558 0.00000 -0.02498 1.53534 A11 1.79874 -0.00404 0.01070 0.00000 0.01091 1.80965 A12 1.67972 -0.01050 0.00135 0.00000 0.00139 1.68112 A13 1.21290 0.00022 0.00593 0.00000 0.00562 1.21851 A14 1.61012 0.01395 -0.02938 0.00000 -0.02855 1.58157 A15 1.84850 0.00942 -0.01178 0.00000 -0.01071 1.83779 A16 1.90376 0.01118 0.01155 0.00000 0.01153 1.91529 A17 2.20575 0.00499 0.02552 0.00000 0.02568 2.23143 A18 2.17360 -0.01617 -0.03756 0.00000 -0.03739 2.13621 A19 2.00483 -0.01638 -0.02960 0.00000 -0.02958 1.97525 A20 1.48172 0.00322 0.08116 0.00000 0.07946 1.56118 A21 1.91870 -0.01845 0.01130 0.00000 0.01134 1.93004 A22 1.36273 -0.00418 0.07554 0.00000 0.07420 1.43693 A23 1.74329 0.00649 0.01656 0.00000 0.01645 1.75974 A24 0.83071 -0.00826 0.01091 0.00000 0.01095 0.84166 A25 2.52551 -0.00220 0.00636 0.00000 0.00651 2.53202 A26 1.79568 0.00774 0.03048 0.00000 0.03044 1.82612 A27 1.88521 -0.00393 0.00174 0.00000 0.00143 1.88664 A28 2.00724 -0.00423 -0.02241 0.00000 -0.02244 1.98479 A29 1.77454 -0.00424 -0.04069 0.00000 -0.04067 1.73386 A30 2.15509 0.00238 -0.02061 0.00000 -0.02060 2.13450 A31 1.82053 0.00084 0.05090 0.00000 0.05097 1.87150 A32 1.89777 -0.00332 0.01115 0.00000 0.01167 1.90944 A33 1.97888 0.00067 0.00607 0.00000 0.00602 1.98491 A34 1.92326 0.00036 -0.00953 0.00000 -0.00980 1.91346 A35 1.88010 0.00183 -0.00897 0.00000 -0.00924 1.87086 A36 1.92028 -0.00036 -0.00249 0.00000 -0.00255 1.91772 A37 1.86274 0.00093 0.00338 0.00000 0.00348 1.86622 A38 2.59763 -0.01041 -0.07549 0.00000 -0.07476 2.52287 A39 1.38530 0.01429 0.02078 0.00000 0.01983 1.40513 A40 2.01619 -0.00239 0.02038 0.00000 0.02146 2.03765 A41 1.94784 -0.00572 0.01533 0.00000 0.01547 1.96332 A42 2.04720 0.00633 0.02266 0.00000 0.02345 2.07065 A43 2.06747 -0.00967 0.00951 0.00000 0.01074 2.07822 A44 1.67236 -0.00359 0.00241 0.00000 0.00195 1.67431 A45 1.88297 0.00657 0.02882 0.00000 0.02909 1.91205 A46 2.25504 -0.01038 -0.03325 0.00000 -0.03302 2.22203 A47 2.13724 0.00405 0.00807 0.00000 0.00795 2.14520 A48 2.08597 -0.00752 -0.02439 0.00000 -0.02420 2.06177 A49 2.13072 0.00367 0.00612 0.00000 0.00612 2.13684 A50 2.04061 0.00392 0.01502 0.00000 0.01490 2.05551 A51 2.12048 0.00866 -0.01032 0.00000 -0.00903 2.11145 A52 1.80211 -0.00308 -0.03334 0.00000 -0.03342 1.76870 A53 1.29996 0.00204 0.02375 0.00000 0.02326 1.32321 A54 2.16822 -0.00652 -0.00774 0.00000 -0.00719 2.16102 A55 1.93572 0.00555 0.02258 0.00000 0.02257 1.95829 A56 1.95268 -0.00296 0.01549 0.00000 0.01559 1.96827 D1 0.25985 -0.00592 0.02222 0.00000 0.02203 0.28188 D2 -2.94244 0.00260 -0.01644 0.00000 -0.01715 -2.95959 D3 -2.98681 -0.00128 -0.01154 0.00000 -0.01148 -2.99829 D4 0.09408 0.00724 -0.05020 0.00000 -0.05065 0.04343 D5 -0.16837 0.00234 -0.02216 0.00000 -0.02195 -0.19032 D6 3.05962 -0.00080 0.00972 0.00000 0.00926 3.06888 D7 -0.25318 0.00921 -0.01139 0.00000 -0.01157 -0.26475 D8 -3.00744 0.00767 -0.15116 0.00000 -0.15110 3.12465 D9 1.43766 -0.00185 -0.01249 0.00000 -0.01226 1.42540 D10 0.95435 0.00793 -0.01213 0.00000 -0.01207 0.94228 D11 2.93982 0.00393 0.02719 0.00000 0.02639 2.96621 D12 0.18556 0.00239 -0.11258 0.00000 -0.11314 0.07242 D13 -1.65252 -0.00713 0.02609 0.00000 0.02570 -1.62682 D14 -2.13583 0.00266 0.02645 0.00000 0.02589 -2.10994 D15 -1.71908 0.00698 0.04444 0.00000 0.04518 -1.67390 D16 -2.45841 0.00922 -0.01431 0.00000 -0.01422 -2.47263 D17 1.35776 0.01454 -0.00187 0.00000 -0.00074 1.35701 D18 0.61843 0.01678 -0.06062 0.00000 -0.06014 0.55829 D19 0.14628 -0.00364 0.00390 0.00000 0.00417 0.15045 D20 -2.98303 -0.00321 -0.03263 0.00000 -0.03196 -3.01499 D21 3.13694 -0.00555 0.05441 0.00000 0.05313 -3.09312 D22 0.00762 -0.00513 0.01788 0.00000 0.01701 0.02463 D23 -1.50944 0.00585 0.02561 0.00000 0.02525 -1.48419 D24 1.64443 0.00627 -0.01091 0.00000 -0.01087 1.63356 D25 -1.36009 0.00599 0.03921 0.00000 0.03891 -1.32118 D26 1.79378 0.00642 0.00268 0.00000 0.00278 1.79657 D27 -1.39958 -0.01333 0.11960 0.00000 0.11996 -1.27961 D28 2.13604 -0.01595 -0.02285 0.00000 -0.02234 2.11370 D29 0.44413 -0.00820 -0.01754 0.00000 -0.01743 0.42670 D30 0.87813 -0.01670 -0.02941 0.00000 -0.02889 0.84924 D31 0.41552 -0.01167 -0.00061 0.00000 -0.00079 0.41474 D32 2.13428 -0.00734 0.02623 0.00000 0.02610 2.16039 D33 -2.57518 -0.01235 -0.00459 0.00000 -0.00472 -2.57991 D34 2.13606 -0.00244 0.01947 0.00000 0.01937 2.15543 D35 -2.42837 0.00189 0.04631 0.00000 0.04626 -2.38211 D36 -0.85465 -0.00312 0.01549 0.00000 0.01543 -0.83922 D37 -2.34241 -0.00551 0.02684 0.00000 0.02703 -2.31538 D38 -0.62365 -0.00118 0.05368 0.00000 0.05392 -0.56973 D39 0.95007 -0.00619 0.02286 0.00000 0.02309 0.97316 D40 -0.00574 0.00373 0.01504 0.00000 0.01459 0.00885 D41 3.12386 0.00349 0.04894 0.00000 0.04889 -3.11044 D42 0.05328 0.01411 0.02867 0.00000 0.02862 0.08190 D43 2.05045 0.02168 0.05076 0.00000 0.05101 2.10146 D44 -0.46813 -0.00515 0.08927 0.00000 0.08940 -0.37873 D45 -2.77151 -0.00142 0.07041 0.00000 0.07044 -2.70106 D46 -0.90163 0.00584 0.06051 0.00000 0.06046 -0.84117 D47 1.63416 0.00133 -0.00559 0.00000 -0.00597 1.62819 D48 -2.73985 -0.00081 0.02012 0.00000 0.02021 -2.71965 D49 0.22671 -0.00360 -0.00508 0.00000 -0.00500 0.22171 D50 2.31744 -0.00317 -0.00467 0.00000 -0.00465 2.31278 D51 -1.87927 -0.00128 -0.00308 0.00000 -0.00313 -1.88240 D52 -0.62016 0.00366 -0.02008 0.00000 -0.01989 -0.64005 D53 1.47057 0.00410 -0.01967 0.00000 -0.01954 1.45103 D54 -2.72613 0.00598 -0.01808 0.00000 -0.01802 -2.74415 D55 1.24764 0.00083 -0.05214 0.00000 -0.05199 1.19565 D56 -2.94482 0.00126 -0.05174 0.00000 -0.05164 -2.99646 D57 -0.85834 0.00314 -0.05015 0.00000 -0.05011 -0.90846 D58 -3.01087 -0.00328 -0.00082 0.00000 -0.00071 -3.01158 D59 -0.92014 -0.00285 -0.00042 0.00000 -0.00036 -0.92050 D60 1.16634 -0.00096 0.00118 0.00000 0.00117 1.16750 D61 0.54429 -0.01219 -0.04326 0.00000 -0.04285 0.50144 D62 -1.86261 -0.00966 0.04758 0.00000 0.04799 -1.81462 D63 2.01309 -0.00372 -0.00499 0.00000 -0.00461 2.00848 D64 2.14463 -0.01199 -0.04536 0.00000 -0.04529 2.09934 D65 -0.26226 -0.00946 0.04548 0.00000 0.04555 -0.21671 D66 -2.66975 -0.00352 -0.00709 0.00000 -0.00705 -2.67680 D67 0.19353 -0.00881 -0.04210 0.00000 -0.04215 0.15138 D68 -2.21337 -0.00628 0.04874 0.00000 0.04869 -2.16467 D69 1.66233 -0.00034 -0.00383 0.00000 -0.00391 1.65842 D70 -1.83198 -0.00769 -0.06454 0.00000 -0.06444 -1.89642 D71 2.04431 -0.00516 0.02630 0.00000 0.02640 2.07071 D72 -0.36318 0.00078 -0.02627 0.00000 -0.02620 -0.38938 D73 -0.80922 0.01042 0.02521 0.00000 0.02529 -0.78392 D74 1.23095 -0.00108 -0.06103 0.00000 -0.06070 1.17025 D75 -2.65489 -0.00031 0.02291 0.00000 0.02287 -2.63201 D76 -2.96036 0.01049 0.01666 0.00000 0.01663 -2.94373 D77 -0.92019 -0.00100 -0.06958 0.00000 -0.06936 -0.98955 D78 1.47716 -0.00023 0.01436 0.00000 0.01421 1.49137 D79 1.29860 0.00856 0.01892 0.00000 0.01898 1.31758 D80 -2.94442 -0.00294 -0.06732 0.00000 -0.06701 -3.01143 D81 -0.54707 -0.00217 0.01662 0.00000 0.01656 -0.53051 D82 -0.69157 -0.00556 0.08374 0.00000 0.08342 -0.60815 D83 2.58467 -0.00820 0.04299 0.00000 0.04231 2.62698 D84 -3.04543 -0.00084 -0.00246 0.00000 -0.00195 -3.04739 D85 0.23081 -0.00348 -0.04320 0.00000 -0.04307 0.18774 D86 0.67745 0.01263 -0.03515 0.00000 -0.03555 0.64190 D87 -2.21413 0.01180 -0.02256 0.00000 -0.02293 -2.23707 D88 -0.26755 0.00012 -0.04853 0.00000 -0.04841 -0.31595 D89 3.12405 -0.00071 -0.03593 0.00000 -0.03579 3.08826 D90 2.75045 0.00117 -0.01326 0.00000 -0.01341 2.73704 D91 -0.14114 0.00034 -0.00066 0.00000 -0.00079 -0.14193 D92 -1.67036 0.00136 0.03461 0.00000 0.03433 -1.63603 D93 0.84357 0.00370 -0.03581 0.00000 -0.03594 0.80762 D94 -3.03816 0.00071 0.01940 0.00000 0.01933 -3.01883 D95 1.23391 0.00222 0.02164 0.00000 0.02140 1.25531 D96 -2.53535 0.00456 -0.04878 0.00000 -0.04888 -2.58422 D97 -0.13389 0.00157 0.00643 0.00000 0.00639 -0.12750 Item Value Threshold Converged? Maximum Force 0.067908 0.000450 NO RMS Force 0.012759 0.000300 NO Maximum Displacement 0.156896 0.001800 NO RMS Displacement 0.036261 0.001200 NO Predicted change in Energy=-2.562194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420929 1.299977 0.078249 2 6 0 0.903173 0.154968 0.751960 3 6 0 -0.708946 0.263056 0.786484 4 6 0 -0.867347 1.736444 0.420830 5 8 0 0.363680 2.260802 0.038747 6 1 0 1.449987 -0.787837 1.147518 7 1 0 -1.785599 -0.075021 1.030915 8 8 0 -1.885602 2.398183 0.417861 9 8 0 2.529818 1.598613 -0.300541 10 6 0 -0.919387 -0.580659 -1.428504 11 6 0 0.418821 -1.377569 -1.567612 12 6 0 1.083686 -1.529111 -0.156438 13 6 0 0.352477 -2.399410 0.855281 14 6 0 -1.009656 -2.261019 0.684411 15 6 0 -1.516337 -1.053314 -0.088929 16 1 0 0.289055 -2.400205 -1.980880 17 1 0 1.095782 -0.844591 -2.242651 18 1 0 -0.666307 0.483982 -1.150900 19 1 0 -1.509200 -0.544020 -2.352526 20 1 0 0.788366 -2.978687 1.658522 21 1 0 -1.732711 -2.829793 1.268560 22 1 0 -2.615937 -0.962886 -0.067392 23 1 0 2.172501 -1.593632 -0.212362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425835 0.000000 3 C 2.472483 1.616107 0.000000 4 C 2.354586 2.396968 1.526325 0.000000 5 O 1.429169 2.287852 2.387599 1.391534 0.000000 6 H 2.345878 1.159462 2.428109 3.502872 3.421058 7 H 3.616630 2.712970 1.154653 2.120565 3.325638 8 O 3.500649 3.594566 2.465597 1.214393 2.285141 9 O 1.209256 2.416163 3.668096 3.475644 2.290364 10 C 3.359193 2.935523 2.379561 2.965081 3.445720 11 C 3.298838 2.822000 3.083063 3.912187 3.977584 12 C 2.858767 1.921950 2.704531 3.847547 3.862635 13 C 3.928209 2.615107 2.867067 4.333821 4.731219 14 C 4.353834 3.082283 2.543973 4.008671 4.769675 15 C 3.767421 2.832149 1.775122 2.909260 3.812366 16 H 4.383206 3.791367 3.968283 4.921112 5.080300 17 H 3.176707 3.162897 3.695888 4.196397 3.922272 18 H 2.556014 2.488452 1.950406 2.019756 2.373441 19 H 4.230207 3.993240 3.338437 3.647464 4.134355 20 H 4.604820 3.264173 3.675771 5.148372 5.500571 21 H 5.330786 4.015415 3.293358 4.724195 5.641051 22 H 4.630124 3.782204 2.422530 3.253046 4.391076 23 H 3.003712 2.366160 3.570395 4.553133 4.265156 6 7 8 9 10 6 H 0.000000 7 H 3.315226 0.000000 8 O 4.670040 2.550014 0.000000 9 O 2.993001 4.816290 4.544375 0.000000 10 C 3.506102 2.656075 3.635400 4.233030 0.000000 11 C 2.963616 3.648074 4.848585 3.862569 1.563720 12 C 1.544009 3.428845 4.956826 3.448872 2.555390 13 C 1.971573 3.163068 5.311989 4.696906 3.184520 14 C 2.904235 2.345366 4.748315 5.328674 2.701142 15 C 3.224649 1.511162 3.507995 4.842403 1.540848 16 H 3.705991 4.333772 5.788577 4.882121 2.253043 17 H 3.409095 4.428412 5.146121 3.434748 2.189384 18 H 3.373270 2.515078 2.758960 3.490090 1.128970 19 H 4.589831 3.426956 4.058729 5.011505 1.096831 20 H 2.344929 3.930708 6.131890 5.274681 4.265758 21 H 3.783359 2.765510 5.298943 6.343659 3.604755 22 H 4.247162 1.638305 3.473563 5.752776 2.208394 23 H 1.737988 4.417972 5.727125 3.213391 3.473455 11 12 13 14 15 11 C 0.000000 12 C 1.567298 0.000000 13 C 2.630394 1.521730 0.000000 14 C 2.809384 2.371665 1.379766 0.000000 15 C 2.456924 2.644061 2.489171 1.520964 0.000000 16 H 1.110591 2.172288 2.836871 2.968131 2.941604 17 H 1.094541 2.195678 3.545018 3.873865 3.391939 18 H 2.194658 2.846747 3.657407 3.319832 2.052708 19 H 2.242356 3.537833 4.147088 3.524290 2.320195 20 H 3.620509 2.341488 1.082016 2.167216 3.474522 21 H 3.844725 3.413866 2.168879 1.089744 2.246213 22 H 3.410627 3.743761 3.424384 2.197839 1.103523 23 H 2.226832 1.092158 2.258679 3.372793 3.730242 16 17 18 19 20 16 H 0.000000 17 H 1.771797 0.000000 18 H 3.149621 2.462109 0.000000 19 H 2.610989 2.624566 1.791971 0.000000 20 H 3.718764 4.457357 4.690309 5.224454 0.000000 21 H 3.851097 4.926460 4.239352 4.288004 2.555400 22 H 3.763815 4.303789 2.658660 2.573355 4.316424 23 H 2.706582 2.417119 3.640901 4.385990 2.708212 21 22 23 21 H 0.000000 22 H 2.459715 0.000000 23 H 4.355675 4.831976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.421606 1.249129 -0.187277 2 6 0 0.249910 0.775121 -0.847162 3 6 0 0.175819 -0.830096 -0.675140 4 6 0 1.607887 -1.097849 -0.219994 5 8 0 2.254462 0.108461 0.031247 6 1 0 -0.610262 1.364648 -1.354030 7 1 0 -0.273180 -1.886524 -0.799971 8 8 0 2.149483 -2.172546 -0.057363 9 8 0 1.830335 2.358964 0.064728 10 6 0 -0.764264 -0.660049 1.504227 11 6 0 -1.408863 0.762987 1.435819 12 6 0 -1.434002 1.252179 -0.052966 13 6 0 -2.345134 0.494421 -1.007588 14 6 0 -2.368095 -0.841083 -0.661673 15 6 0 -1.253736 -1.370756 0.227699 16 1 0 -2.453614 0.798820 1.810818 17 1 0 -0.826881 1.460106 2.046837 18 1 0 0.331358 -0.561312 1.250386 19 1 0 -0.827450 -1.125877 2.495212 20 1 0 -2.842469 0.882670 -1.886609 21 1 0 -2.994062 -1.568021 -1.178653 22 1 0 -1.287758 -2.467190 0.347854 23 1 0 -1.376696 2.339635 -0.136416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288195 0.8301073 0.6287584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6545959907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986311. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.478385595 A.U. after 14 cycles Convg = 0.8352D-08 -V/T = 2.0098 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 0.007029456 0.030597974 0.004949274 2 6 -0.054321472 -0.105123962 0.011580976 3 6 -0.008097714 0.020772539 0.026161556 4 6 -0.011113287 -0.018924899 -0.010915087 5 8 0.002421374 0.001904143 -0.001957341 6 1 -0.002951155 0.078397874 0.032793201 7 1 0.042213525 0.031338525 0.069708608 8 8 0.016777716 -0.006256274 0.000598688 9 8 -0.010672363 -0.007535663 -0.000503483 10 6 0.033936192 0.004800470 -0.008736793 11 6 -0.002688677 0.003020045 0.006310252 12 6 -0.006218831 0.002487308 -0.011305572 13 6 -0.038011774 0.012311043 -0.048580872 14 6 0.016361643 0.007454115 -0.003188740 15 6 0.014557874 -0.008037497 -0.027949092 16 1 -0.004353837 0.007249195 0.003190989 17 1 0.002011197 -0.000154138 0.002211153 18 1 -0.003945501 -0.029687345 -0.044475846 19 1 -0.004609169 -0.013104764 0.003713966 20 1 0.006117476 -0.004598175 -0.004831259 21 1 0.001721347 0.002962132 0.001178823 22 1 0.004903204 -0.000323989 0.002473928 23 1 -0.001067226 -0.009548659 -0.002427329 ------------------------------------------------------------------- Cartesian Forces: Max 0.105123962 RMS 0.024821357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050312009 RMS 0.010435725 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00367 0.00463 0.00577 0.00738 Eigenvalues --- 0.00927 0.01047 0.01169 0.01225 0.01492 Eigenvalues --- 0.01778 0.01887 0.02193 0.02664 0.03038 Eigenvalues --- 0.03196 0.03683 0.03801 0.04050 0.04378 Eigenvalues --- 0.04610 0.05231 0.05998 0.06398 0.06770 Eigenvalues --- 0.07127 0.07193 0.07895 0.08535 0.08636 Eigenvalues --- 0.09830 0.10834 0.11457 0.12516 0.13459 Eigenvalues --- 0.15354 0.18176 0.18884 0.19400 0.22659 Eigenvalues --- 0.23227 0.23954 0.24854 0.26106 0.28426 Eigenvalues --- 0.28502 0.30953 0.31283 0.32368 0.32550 Eigenvalues --- 0.33691 0.35371 0.35740 0.35872 0.35969 Eigenvalues --- 0.38832 0.49465 0.56169 0.58553 0.92572 Eigenvalues --- 0.989541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.60328368D-02 EMin= 1.86714111D-03 Quartic linear search produced a step of 0.00746. Iteration 1 RMS(Cart)= 0.05762955 RMS(Int)= 0.00523380 Iteration 2 RMS(Cart)= 0.00464097 RMS(Int)= 0.00276863 Iteration 3 RMS(Cart)= 0.00003293 RMS(Int)= 0.00276846 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00276846 Iteration 1 RMS(Cart)= 0.00049087 RMS(Int)= 0.00044842 Iteration 2 RMS(Cart)= 0.00026413 RMS(Int)= 0.00050019 Iteration 3 RMS(Cart)= 0.00014469 RMS(Int)= 0.00056430 Iteration 4 RMS(Cart)= 0.00008088 RMS(Int)= 0.00060748 Iteration 5 RMS(Cart)= 0.00004619 RMS(Int)= 0.00063378 Iteration 6 RMS(Cart)= 0.00002694 RMS(Int)= 0.00064942 Iteration 7 RMS(Cart)= 0.00001602 RMS(Int)= 0.00065872 Iteration 8 RMS(Cart)= 0.00000969 RMS(Int)= 0.00066427 Iteration 9 RMS(Cart)= 0.00000593 RMS(Int)= 0.00066761 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00066963 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00067087 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00067163 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.00067210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69444 0.01728 -0.00014 0.07417 0.07424 2.76867 R2 2.70074 -0.01119 0.00017 -0.02950 -0.02928 2.67145 R3 2.28516 -0.01149 0.00011 -0.01474 -0.01463 2.27053 R4 3.05400 -0.04242 0.00033 -0.09865 -0.09346 2.96054 R5 2.19107 -0.05031 0.00051 -0.13123 -0.13151 2.05956 R6 3.63196 -0.00942 0.00000 0.00000 0.00000 3.63196 R7 2.88434 -0.01583 0.00023 -0.02543 -0.02494 2.85940 R8 2.18198 -0.03016 0.00030 -0.06608 -0.06448 2.11750 R9 4.49672 0.02116 0.00016 0.16252 0.16069 4.65741 R10 3.35449 -0.00083 0.00000 0.00000 -0.00002 3.35447 R11 3.68573 0.03004 0.00055 0.17309 0.17544 3.86117 R12 2.62962 -0.00595 0.00001 0.00933 0.00989 2.63950 R13 2.29487 -0.01748 0.00008 -0.02032 -0.02024 2.27463 R14 2.91775 0.02232 0.00033 0.19735 0.19401 3.11176 R15 3.72573 0.01129 0.00048 0.19185 0.19226 3.91800 R16 2.85568 0.03188 0.00051 0.15326 0.15623 3.01191 R17 2.95500 -0.02177 0.00011 -0.04386 -0.05071 2.90429 R18 2.91178 -0.00958 0.00000 -0.02808 -0.02898 2.88280 R19 2.13344 -0.02998 0.00002 -0.00595 -0.00851 2.12494 R20 2.07271 -0.00109 0.00000 0.00495 0.00495 2.07766 R21 2.96176 -0.01778 0.00013 -0.03915 -0.04065 2.92112 R22 2.09871 -0.00735 0.00004 -0.01496 -0.01493 2.08378 R23 2.06838 -0.00020 -0.00001 0.00390 0.00388 2.07227 R24 2.87565 -0.02207 0.00018 -0.13462 -0.13979 2.73586 R25 2.06388 -0.00038 0.00000 -0.00196 -0.00196 2.06192 R26 2.60738 -0.03635 -0.00033 -0.05397 -0.05508 2.55230 R27 2.04471 0.00134 -0.00003 0.00782 0.00779 2.05251 R28 2.87421 -0.02517 0.00013 -0.01655 -0.01682 2.85739 R29 2.05932 -0.00205 0.00000 -0.00125 -0.00125 2.05807 R30 2.08536 -0.00486 0.00003 -0.01015 -0.01013 2.07523 A1 1.85909 0.00483 -0.00005 0.03489 0.03430 1.89339 A2 2.31762 -0.00509 0.00011 -0.03138 -0.03162 2.28600 A3 2.09865 0.00097 -0.00004 0.00269 0.00251 2.10115 A4 1.89506 -0.00595 0.00009 -0.04572 -0.04741 1.84765 A5 2.26912 -0.01701 0.00012 -0.12310 -0.12155 2.14756 A6 2.11477 0.02354 -0.00020 0.17366 0.17249 2.28726 A7 1.73449 0.01011 -0.00009 0.06506 0.06554 1.80003 A8 2.72652 -0.00713 0.00008 -0.08819 -0.09153 2.63499 A9 1.61543 -0.00736 0.00010 -0.03261 -0.02650 1.58893 A10 1.53534 -0.00348 0.00010 -0.01047 -0.00481 1.53053 A11 1.80965 -0.00313 -0.00004 0.01995 0.02232 1.83197 A12 1.68112 -0.00906 0.00000 -0.04995 -0.04984 1.63128 A13 1.21851 0.00186 -0.00003 -0.02506 -0.02547 1.19304 A14 1.58157 0.01154 0.00012 0.06558 0.06574 1.64731 A15 1.83779 0.00690 0.00005 0.07072 0.07058 1.90837 A16 1.91529 0.00533 -0.00005 -0.01466 -0.01474 1.90055 A17 2.23143 0.00145 -0.00010 0.03481 0.03457 2.26600 A18 2.13621 -0.00674 0.00015 -0.01957 -0.01959 2.11662 A19 1.97525 -0.01193 0.00012 -0.02018 -0.02016 1.95509 A20 1.56118 0.00156 -0.00033 -0.04502 -0.04766 1.51352 A21 1.93004 -0.01481 -0.00004 -0.13869 -0.13632 1.79372 A22 1.43693 -0.00489 -0.00031 -0.04438 -0.04767 1.38926 A23 1.75974 0.00486 -0.00007 0.02063 0.01777 1.77751 A24 0.84166 -0.00591 -0.00004 -0.04280 -0.04380 0.79787 A25 2.53202 -0.00246 -0.00002 -0.00917 -0.00734 2.52468 A26 1.82612 0.00280 -0.00012 0.03199 0.03138 1.85750 A27 1.88664 -0.00159 -0.00001 -0.01832 -0.02100 1.86564 A28 1.98479 -0.00221 0.00009 -0.00971 -0.00885 1.97594 A29 1.73386 -0.00070 0.00016 -0.02383 -0.02398 1.70988 A30 2.13450 0.00240 0.00008 0.00543 0.00627 2.14077 A31 1.87150 -0.00106 -0.00020 0.00819 0.00887 1.88037 A32 1.90944 -0.00462 -0.00004 0.00037 -0.00406 1.90539 A33 1.98491 -0.00022 -0.00002 -0.01183 -0.01057 1.97434 A34 1.91346 0.00127 0.00004 -0.00065 0.00047 1.91393 A35 1.87086 0.00197 0.00003 -0.00238 -0.00089 1.86997 A36 1.91772 0.00141 0.00001 0.00872 0.01009 1.92781 A37 1.86622 0.00040 -0.00001 0.00648 0.00569 1.87191 A38 2.52287 -0.00575 0.00030 -0.00511 0.00290 2.52577 A39 1.40513 0.00944 -0.00009 0.03235 0.03034 1.43547 A40 2.03765 -0.00516 -0.00007 -0.06343 -0.06665 1.97100 A41 1.96332 -0.00308 -0.00006 -0.00506 -0.00698 1.95634 A42 2.07065 0.00450 -0.00008 0.01021 0.00777 2.07842 A43 2.07822 -0.00645 -0.00003 -0.03362 -0.03343 2.04479 A44 1.67431 -0.00229 -0.00001 -0.01657 -0.01576 1.65855 A45 1.91205 0.00718 -0.00011 0.04907 0.05240 1.96446 A46 2.22203 -0.00734 0.00013 -0.04420 -0.04923 2.17280 A47 2.14520 0.00020 -0.00003 -0.00548 -0.00403 2.14117 A48 2.06177 -0.00065 0.00010 -0.00966 -0.01814 2.04363 A49 2.13684 -0.00139 -0.00002 0.00182 0.00571 2.14255 A50 2.05551 0.00199 -0.00006 0.00874 0.01310 2.06860 A51 2.11145 0.00628 0.00005 0.09627 0.09435 2.20580 A52 1.76870 -0.00059 0.00013 0.00937 0.01123 1.77993 A53 1.32321 0.00160 -0.00010 -0.00637 -0.00670 1.31651 A54 2.16102 -0.00600 0.00003 -0.08431 -0.08450 2.07652 A55 1.95829 0.00346 -0.00009 0.02696 0.02455 1.98284 A56 1.96827 -0.00124 -0.00006 0.00050 -0.00029 1.96798 D1 0.28188 -0.00648 -0.00009 -0.05926 -0.06009 0.22179 D2 -2.95959 0.00185 0.00006 0.00897 0.00337 -2.95621 D3 -2.99829 0.00012 0.00005 -0.00291 -0.00130 -2.99960 D4 0.04343 0.00845 0.00019 0.06532 0.06216 0.10558 D5 -0.19032 0.00391 0.00009 0.03287 0.03443 -0.15589 D6 3.06888 -0.00106 -0.00004 -0.01125 -0.01337 3.05552 D7 -0.26475 0.00849 0.00004 0.06200 0.06162 -0.20313 D8 3.12465 0.00829 0.00059 0.06938 0.07160 -3.08694 D9 1.42540 -0.00131 0.00005 0.00988 0.00862 1.43402 D10 0.94228 0.00871 0.00005 0.02792 0.02644 0.96872 D11 2.96621 0.00360 -0.00011 0.01965 0.01273 2.97894 D12 0.07242 0.00340 0.00044 0.02703 0.02270 0.09513 D13 -1.62682 -0.00621 -0.00011 -0.03246 -0.04028 -1.66710 D14 -2.10994 0.00382 -0.00011 -0.01443 -0.02246 -2.13240 D15 -1.67390 0.00443 -0.00017 -0.01565 -0.00912 -1.68302 D16 -2.47263 0.01105 0.00006 0.07050 0.07014 -2.40248 D17 1.35701 0.01187 0.00002 0.04664 0.05511 1.41212 D18 0.55829 0.01848 0.00024 0.13280 0.13437 0.69266 D19 0.15045 -0.00414 -0.00001 -0.03222 -0.03324 0.11720 D20 -3.01499 -0.00236 0.00013 -0.00509 -0.00356 -3.01855 D21 -3.09312 -0.00563 -0.00022 -0.05618 -0.05966 3.13040 D22 0.02463 -0.00386 -0.00008 -0.02905 -0.02998 -0.00535 D23 -1.48419 0.00371 -0.00010 0.00179 -0.00220 -1.48638 D24 1.63356 0.00548 0.00004 0.02891 0.02748 1.66104 D25 -1.32118 0.00316 -0.00016 0.00932 0.00508 -1.31610 D26 1.79657 0.00494 -0.00001 0.03645 0.03476 1.83133 D27 -1.27961 -0.01281 -0.00047 -0.11140 -0.10817 -1.38778 D28 2.11370 -0.01364 0.00009 -0.10542 -0.09999 2.01371 D29 0.42670 -0.00704 0.00007 -0.07091 -0.06712 0.35958 D30 0.84924 -0.01611 0.00012 -0.09522 -0.09028 0.75895 D31 0.41474 -0.00816 0.00000 -0.06893 -0.07197 0.34277 D32 2.16039 -0.00887 -0.00010 -0.04559 -0.04641 2.11398 D33 -2.57991 -0.01043 0.00002 -0.08866 -0.09081 -2.67072 D34 2.15543 0.00056 -0.00008 -0.01047 -0.01103 2.14440 D35 -2.38211 -0.00015 -0.00018 0.01287 0.01453 -2.36758 D36 -0.83922 -0.00171 -0.00006 -0.03020 -0.02987 -0.86909 D37 -2.31538 -0.00159 -0.00010 0.01535 0.01465 -2.30073 D38 -0.56973 -0.00230 -0.00021 0.03869 0.04021 -0.52952 D39 0.97316 -0.00386 -0.00009 -0.00437 -0.00420 0.96896 D40 0.00885 0.00283 -0.00006 0.00948 0.00769 0.01654 D41 -3.11044 0.00105 -0.00019 -0.01676 -0.01985 -3.13030 D42 0.08190 0.01083 -0.00011 0.08586 0.08472 0.16662 D43 2.10146 0.01643 -0.00020 0.12212 0.11919 2.22065 D44 -0.37873 -0.00908 -0.00035 -0.10738 -0.09440 -0.47313 D45 -2.70106 -0.00312 -0.00028 -0.06367 -0.05615 -2.75722 D46 -0.84117 0.00429 -0.00024 0.05938 0.06004 -0.78113 D47 1.62819 0.00081 0.00002 0.04059 0.04270 1.67090 D48 -2.71965 -0.00017 -0.00008 0.03854 0.03938 -2.68027 D49 0.22171 -0.00134 0.00002 0.00038 0.00006 0.22176 D50 2.31278 -0.00225 0.00002 -0.01017 -0.01073 2.30205 D51 -1.88240 -0.00099 0.00001 -0.01017 -0.01011 -1.89251 D52 -0.64005 0.00381 0.00008 0.04002 0.04145 -0.59860 D53 1.45103 0.00291 0.00008 0.02947 0.03066 1.48169 D54 -2.74415 0.00417 0.00007 0.02947 0.03128 -2.71287 D55 1.19565 0.00361 0.00021 0.02005 0.01952 1.21517 D56 -2.99646 0.00270 0.00020 0.00950 0.00873 -2.98773 D57 -0.90846 0.00397 0.00020 0.00950 0.00936 -0.89910 D58 -3.01158 -0.00016 0.00000 0.01182 0.01124 -3.00033 D59 -0.92050 -0.00107 0.00000 0.00127 0.00045 -0.92005 D60 1.16750 0.00019 0.00000 0.00127 0.00108 1.16858 D61 0.50144 -0.00973 0.00017 -0.04784 -0.04604 0.45539 D62 -1.81462 -0.00922 -0.00018 -0.08549 -0.08010 -1.89472 D63 2.00848 -0.00345 0.00002 -0.00444 -0.00125 2.00722 D64 2.09934 -0.00698 0.00018 -0.05825 -0.06180 2.03754 D65 -0.21671 -0.00648 -0.00018 -0.09590 -0.09586 -0.31257 D66 -2.67680 -0.00071 0.00003 -0.01485 -0.01702 -2.69381 D67 0.15138 -0.00583 0.00017 -0.03935 -0.03920 0.11218 D68 -2.16467 -0.00532 -0.00019 -0.07701 -0.07326 -2.23794 D69 1.65842 0.00045 0.00001 0.00405 0.00559 1.66401 D70 -1.89642 -0.00513 0.00025 -0.03370 -0.03469 -1.93111 D71 2.07071 -0.00463 -0.00010 -0.07136 -0.06875 2.00196 D72 -0.38938 0.00114 0.00010 0.00970 0.01010 -0.37928 D73 -0.78392 0.00622 -0.00010 0.01438 0.01422 -0.76971 D74 1.17025 0.00100 0.00024 0.03778 0.03930 1.20955 D75 -2.63201 -0.00221 -0.00009 -0.03531 -0.03580 -2.66781 D76 -2.94373 0.00805 -0.00007 0.03011 0.03006 -2.91366 D77 -0.98955 0.00284 0.00028 0.05351 0.05514 -0.93441 D78 1.49137 -0.00037 -0.00006 -0.01958 -0.01995 1.47142 D79 1.31758 0.00576 -0.00007 0.01922 0.01851 1.33609 D80 -3.01143 0.00054 0.00027 0.04262 0.04359 -2.96784 D81 -0.53051 -0.00267 -0.00007 -0.03046 -0.03150 -0.56201 D82 -0.60815 -0.00733 -0.00033 -0.08776 -0.09228 -0.70043 D83 2.62698 -0.00801 -0.00017 -0.08107 -0.08328 2.54370 D84 -3.04739 -0.00068 0.00001 -0.00169 -0.00283 -3.05022 D85 0.18774 -0.00136 0.00017 0.00500 0.00618 0.19392 D86 0.64190 0.01116 0.00014 0.08937 0.08505 0.72695 D87 -2.23707 0.01107 0.00009 0.08416 0.08031 -2.15676 D88 -0.31595 0.00076 0.00019 0.03092 0.03492 -0.28103 D89 3.08826 0.00066 0.00014 0.02572 0.03018 3.11845 D90 2.73704 0.00089 0.00005 0.02191 0.02312 2.76016 D91 -0.14193 0.00080 0.00000 0.01670 0.01838 -0.12355 D92 -1.63603 0.00242 -0.00014 -0.02024 -0.01814 -1.65417 D93 0.80762 0.00529 0.00014 0.05581 0.05433 0.86196 D94 -3.01883 0.00106 -0.00008 -0.01699 -0.01514 -3.03397 D95 1.25531 0.00202 -0.00009 -0.01617 -0.01447 1.24083 D96 -2.58422 0.00489 0.00019 0.05988 0.05800 -2.52623 D97 -0.12750 0.00066 -0.00003 -0.01293 -0.01147 -0.13897 Item Value Threshold Converged? Maximum Force 0.047223 0.000450 NO RMS Force 0.010447 0.000300 NO Maximum Displacement 0.324721 0.001800 NO RMS Displacement 0.058160 0.001200 NO Predicted change in Energy=-6.861516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374961 1.271712 0.125183 2 6 0 0.830148 0.116347 0.842735 3 6 0 -0.723966 0.313755 0.854939 4 6 0 -0.892969 1.741177 0.382219 5 8 0 0.351813 2.237606 -0.011518 6 1 0 1.451837 -0.693189 1.224802 7 1 0 -1.750662 -0.012368 1.163376 8 8 0 -1.884188 2.421484 0.322932 9 8 0 2.490058 1.509757 -0.253662 10 6 0 -0.905335 -0.618761 -1.419210 11 6 0 0.417820 -1.389489 -1.550554 12 6 0 1.077862 -1.505939 -0.157628 13 6 0 0.353877 -2.383213 0.738045 14 6 0 -0.985037 -2.239628 0.633804 15 6 0 -1.492186 -0.997144 -0.062883 16 1 0 0.285460 -2.414776 -1.934214 17 1 0 1.082782 -0.864904 -2.247089 18 1 0 -0.640005 0.447934 -1.182165 19 1 0 -1.500258 -0.618410 -2.343794 20 1 0 0.819118 -3.017867 1.486687 21 1 0 -1.688479 -2.833150 1.216045 22 1 0 -2.584784 -0.898415 -0.013424 23 1 0 2.163378 -1.594249 -0.224022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465118 0.000000 3 C 2.419860 1.566649 0.000000 4 C 2.330230 2.412733 1.513129 0.000000 5 O 1.413673 2.336299 2.368386 1.396765 0.000000 6 H 2.252978 1.089872 2.425872 3.483417 3.365724 7 H 3.535000 2.603835 1.120532 2.102561 3.295930 8 O 3.461666 3.598816 2.464076 1.203682 2.268341 9 O 1.201512 2.428782 3.604077 3.450039 2.271671 10 C 3.340477 2.944262 2.464596 2.968940 3.423573 11 C 3.287279 2.857515 3.160873 3.905746 3.940661 12 C 2.807773 1.921952 2.753754 3.836583 3.816101 13 C 3.844046 2.546683 2.906725 4.323405 4.681220 14 C 4.261196 2.981470 2.576204 3.989810 4.716909 15 C 3.661093 2.730062 1.775110 2.838235 3.723785 16 H 4.361000 3.796671 4.030285 4.901683 5.034463 17 H 3.205958 3.251720 3.778379 4.196249 3.893284 18 H 2.539263 2.524187 2.043244 2.045425 2.357338 19 H 4.235008 4.015548 3.421031 3.656172 4.126318 20 H 4.534660 3.199701 3.725576 5.176832 5.484796 21 H 5.236844 3.896456 3.311147 4.717263 5.601988 22 H 4.517548 3.663947 2.384545 3.160097 4.296304 23 H 2.992871 2.416942 3.625105 4.564411 4.243823 6 7 8 9 10 6 H 0.000000 7 H 3.274643 0.000000 8 O 4.652271 2.578335 0.000000 9 O 2.848988 4.723194 4.505301 0.000000 10 C 3.542966 2.784249 3.638172 4.173462 0.000000 11 C 3.042471 3.736870 4.830394 3.792325 1.536885 12 C 1.646674 3.460687 4.942604 3.331357 2.512319 13 C 2.073315 3.198578 5.316613 4.549942 3.058211 14 C 2.946033 2.413984 4.757214 5.188619 2.616951 15 C 3.227661 1.593834 3.462591 4.709482 1.525513 16 H 3.782021 4.417286 5.761206 4.804838 2.215602 17 H 3.495671 4.515140 5.119400 3.404878 2.167620 18 H 3.386954 2.635716 2.776366 3.433203 1.124468 19 H 4.631991 3.567945 4.061992 4.982005 1.099449 20 H 2.423437 3.967533 6.184556 5.130325 4.144115 21 H 3.800144 2.821959 5.333585 6.203310 3.530071 22 H 4.227249 1.692837 3.409648 5.622369 2.207938 23 H 1.848592 4.443751 5.727832 3.121290 3.434683 11 12 13 14 15 11 C 0.000000 12 C 1.545788 0.000000 13 C 2.495849 1.447756 0.000000 14 C 2.731697 2.328136 1.350619 0.000000 15 C 2.452596 2.621640 2.443486 1.512065 0.000000 16 H 1.102691 2.147125 2.673320 2.870462 2.944755 17 H 1.096596 2.185588 3.427476 3.803325 3.379157 18 H 2.151936 2.796133 3.562359 3.261867 2.016743 19 H 2.214231 3.494816 4.006255 3.429270 2.312155 20 H 3.469509 2.248699 1.086140 2.141971 3.438985 21 H 3.764934 3.361713 2.145261 1.089084 2.246131 22 H 3.408747 3.715489 3.377138 2.185623 1.098164 23 H 2.201950 1.091123 2.195981 3.326393 3.707512 16 17 18 19 20 16 H 0.000000 17 H 1.770796 0.000000 18 H 3.101157 2.413628 0.000000 19 H 2.565829 2.596576 1.796248 0.000000 20 H 3.514409 4.318084 4.611245 5.080304 0.000000 21 H 3.741069 4.852543 4.197168 4.196779 2.528915 22 H 3.771881 4.294347 2.638328 2.585580 4.281233 23 H 2.669194 2.406747 3.598264 4.343722 2.600048 21 22 23 21 H 0.000000 22 H 2.461332 0.000000 23 H 4.294819 4.803496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.330229 1.285651 -0.199226 2 6 0 0.180055 0.733122 -0.919214 3 6 0 0.281680 -0.822046 -0.759474 4 6 0 1.671080 -1.019508 -0.193670 5 8 0 2.223373 0.230333 0.095849 6 1 0 -0.569925 1.354964 -1.407745 7 1 0 -0.091578 -1.855851 -0.977461 8 8 0 2.285286 -2.035359 0.005445 9 8 0 1.617679 2.419666 0.074661 10 6 0 -0.770604 -0.707223 1.466228 11 6 0 -1.463841 0.663550 1.417055 12 6 0 -1.470969 1.176762 -0.041034 13 6 0 -2.346225 0.411762 -0.903993 14 6 0 -2.290704 -0.914333 -0.653874 15 6 0 -1.117484 -1.413213 0.159154 16 1 0 -2.512909 0.630611 1.755135 17 1 0 -0.934054 1.368511 2.068883 18 1 0 0.320750 -0.528970 1.262264 19 1 0 -0.852241 -1.199223 2.446054 20 1 0 -2.913536 0.829387 -1.730702 21 1 0 -2.897187 -1.641436 -1.192022 22 1 0 -1.083966 -2.508663 0.228648 23 1 0 -1.495367 2.266402 -0.092401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581391 0.8462864 0.6420644 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7721497878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.547259026 A.U. after 15 cycles Convg = 0.3060D-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 -0.000952358 0.014000237 0.012029720 2 6 -0.038460261 -0.044899746 -0.022680717 3 6 -0.014570694 -0.009608629 0.005717936 4 6 0.008225108 -0.010720690 -0.004981376 5 8 0.000479070 -0.001813145 -0.001377350 6 1 0.003441977 0.046339382 0.046824905 7 1 0.033708366 0.026789320 0.068531172 8 8 0.002604697 -0.004479174 0.000944289 9 8 0.000434054 -0.003749398 -0.002197446 10 6 0.026282874 0.019378450 -0.007833175 11 6 0.005397929 0.007215869 -0.003304294 12 6 0.000897405 0.014132749 -0.027584683 13 6 -0.016795408 -0.013351169 -0.010038899 14 6 -0.013453071 0.011744317 0.001795451 15 6 0.007568166 -0.014507004 -0.022560273 16 1 -0.002763448 0.003130743 0.000489484 17 1 0.000572513 -0.000816338 0.001379289 18 1 -0.004108457 -0.024331291 -0.041703225 19 1 -0.004594021 -0.010135639 0.007373561 20 1 0.002181203 -0.004279989 -0.004513680 21 1 0.001463358 0.002195115 0.001266720 22 1 0.002578113 0.000244015 -0.000105497 23 1 -0.000137115 -0.002477986 0.002528091 ------------------------------------------------------------------- Cartesian Forces: Max 0.068531172 RMS 0.017981348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028895458 RMS 0.006706224 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.89D-02 DEPred=-6.86D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 7.71D-01 DXNew= 4.0363D+00 2.3139D+00 Trust test= 1.00D+00 RLast= 7.71D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00378 0.00458 0.00581 0.00755 Eigenvalues --- 0.00939 0.01028 0.01154 0.01222 0.01563 Eigenvalues --- 0.01796 0.02022 0.02228 0.02574 0.02798 Eigenvalues --- 0.03320 0.03695 0.03770 0.04075 0.04099 Eigenvalues --- 0.04546 0.05149 0.05706 0.06266 0.06767 Eigenvalues --- 0.06955 0.07234 0.08053 0.08444 0.09360 Eigenvalues --- 0.09406 0.10701 0.11322 0.12807 0.13680 Eigenvalues --- 0.15203 0.18136 0.18742 0.19305 0.20174 Eigenvalues --- 0.23135 0.24027 0.24259 0.26075 0.28280 Eigenvalues --- 0.28772 0.30992 0.31557 0.32443 0.32983 Eigenvalues --- 0.33691 0.35346 0.35758 0.35868 0.35969 Eigenvalues --- 0.40008 0.45315 0.49701 0.59163 0.92347 Eigenvalues --- 0.983881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.58667131D-02 EMin= 1.94127670D-03 Quartic linear search produced a step of 0.94326. Iteration 1 RMS(Cart)= 0.06607241 RMS(Int)= 0.02093292 Iteration 2 RMS(Cart)= 0.01656855 RMS(Int)= 0.00832092 Iteration 3 RMS(Cart)= 0.00044402 RMS(Int)= 0.00831107 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00831107 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00831107 Iteration 1 RMS(Cart)= 0.00143414 RMS(Int)= 0.00154950 Iteration 2 RMS(Cart)= 0.00085991 RMS(Int)= 0.00172229 Iteration 3 RMS(Cart)= 0.00052138 RMS(Int)= 0.00196700 Iteration 4 RMS(Cart)= 0.00031910 RMS(Int)= 0.00215310 Iteration 5 RMS(Cart)= 0.00019679 RMS(Int)= 0.00227851 Iteration 6 RMS(Cart)= 0.00012211 RMS(Int)= 0.00235982 Iteration 7 RMS(Cart)= 0.00007613 RMS(Int)= 0.00241172 Iteration 8 RMS(Cart)= 0.00004764 RMS(Int)= 0.00244462 Iteration 9 RMS(Cart)= 0.00002990 RMS(Int)= 0.00246543 Iteration 10 RMS(Cart)= 0.00001881 RMS(Int)= 0.00247856 Iteration 11 RMS(Cart)= 0.00001185 RMS(Int)= 0.00248685 Iteration 12 RMS(Cart)= 0.00000748 RMS(Int)= 0.00249208 Iteration 13 RMS(Cart)= 0.00000472 RMS(Int)= 0.00249539 Iteration 14 RMS(Cart)= 0.00000298 RMS(Int)= 0.00249748 Iteration 15 RMS(Cart)= 0.00000189 RMS(Int)= 0.00249879 Iteration 16 RMS(Cart)= 0.00000119 RMS(Int)= 0.00249963 Iteration 17 RMS(Cart)= 0.00000076 RMS(Int)= 0.00250016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76867 0.00269 0.07002 -0.03313 0.03649 2.80516 R2 2.67145 -0.00731 -0.02762 -0.00286 -0.03048 2.64097 R3 2.27053 0.00035 -0.01380 0.00801 -0.00580 2.26473 R4 2.96054 -0.02890 -0.08816 -0.05911 -0.14247 2.81807 R5 2.05956 -0.01776 -0.12405 -0.00193 -0.13247 1.92709 R6 3.63196 -0.00409 0.00000 0.00000 0.00000 3.63196 R7 2.85940 -0.01121 -0.02352 -0.03180 -0.05409 2.80531 R8 2.11750 -0.01746 -0.06082 -0.00962 -0.06300 2.05450 R9 4.65741 0.01365 0.15158 0.08869 0.23399 4.89141 R10 3.35447 0.00086 -0.00002 0.00000 0.00000 3.35447 R11 3.86117 0.02627 0.16548 0.18473 0.35719 4.21836 R12 2.63950 -0.00411 0.00932 -0.00367 0.00724 2.64674 R13 2.27463 -0.00472 -0.01909 0.00742 -0.01168 2.26295 R14 3.11176 0.01781 0.18300 0.08973 0.26493 3.37669 R15 3.91800 0.01154 0.18136 0.03730 0.21702 4.13502 R16 3.01191 0.02321 0.14736 0.20457 0.37624 3.38815 R17 2.90429 -0.01000 -0.04783 0.02908 -0.03300 2.87129 R18 2.88280 0.00209 -0.02733 0.00644 -0.02969 2.85312 R19 2.12494 -0.02784 -0.00802 -0.00982 -0.02584 2.09910 R20 2.07766 -0.00372 0.00467 -0.01811 -0.01344 2.06422 R21 2.92112 -0.00524 -0.03834 0.03659 0.00434 2.92545 R22 2.08378 -0.00275 -0.01408 0.00141 -0.01267 2.07111 R23 2.07227 -0.00092 0.00366 -0.00560 -0.00194 2.07033 R24 2.73586 0.00937 -0.13186 0.12712 -0.01038 2.72548 R25 2.06192 -0.00009 -0.00184 0.00179 -0.00006 2.06187 R26 2.55230 -0.00737 -0.05195 0.03974 -0.01191 2.54039 R27 2.05251 0.00033 0.00735 -0.00316 0.00419 2.05669 R28 2.85739 -0.01866 -0.01586 -0.01365 -0.03051 2.82688 R29 2.05807 -0.00146 -0.00118 -0.00369 -0.00487 2.05320 R30 2.07523 -0.00255 -0.00955 -0.00494 -0.01449 2.06074 A1 1.89339 0.00016 0.03235 -0.02410 0.00476 1.89815 A2 2.28600 -0.00283 -0.02983 0.00790 -0.02219 2.26381 A3 2.10115 0.00295 0.00236 0.01804 0.02002 2.12118 A4 1.84765 0.00204 -0.04472 0.04726 0.00147 1.84912 A5 2.14756 -0.01034 -0.11465 0.02620 -0.07739 2.07018 A6 2.28726 0.00858 0.16270 -0.07064 0.07304 2.36030 A7 1.80003 0.00226 0.06182 -0.02341 0.03651 1.83654 A8 2.63499 -0.00324 -0.08634 -0.05355 -0.15216 2.48282 A9 1.58893 -0.00275 -0.02499 -0.01103 -0.01542 1.57352 A10 1.53053 -0.00206 -0.00453 -0.01396 -0.00294 1.52759 A11 1.83197 -0.00007 0.02106 0.05544 0.07995 1.91192 A12 1.63128 -0.00819 -0.04701 -0.02941 -0.07987 1.55141 A13 1.19304 0.00022 -0.02403 -0.02281 -0.05043 1.14262 A14 1.64731 0.01095 0.06201 0.10995 0.17765 1.82496 A15 1.90837 0.00704 0.06658 0.11545 0.18611 2.09448 A16 1.90055 0.00468 -0.01390 0.01910 0.00570 1.90625 A17 2.26600 -0.00498 0.03260 -0.03750 -0.00528 2.26072 A18 2.11662 0.00029 -0.01848 0.01842 -0.00096 2.11566 A19 1.95509 -0.00779 -0.01901 -0.01036 -0.03019 1.92490 A20 1.51352 -0.00543 -0.04495 -0.04142 -0.09115 1.42237 A21 1.79372 -0.00819 -0.12858 0.02166 -0.10519 1.68853 A22 1.38926 -0.00489 -0.04497 -0.08334 -0.14366 1.24560 A23 1.77751 0.00245 0.01676 -0.00533 0.00232 1.77983 A24 0.79787 -0.00337 -0.04131 -0.02415 -0.06866 0.72921 A25 2.52468 -0.00266 -0.00693 -0.02830 -0.03552 2.48915 A26 1.85750 0.00270 0.02960 0.00632 0.03221 1.88971 A27 1.86564 -0.00332 -0.01981 -0.01537 -0.04613 1.81951 A28 1.97594 0.00035 -0.00835 0.03767 0.03720 2.01314 A29 1.70988 0.00244 -0.02262 0.02428 0.00247 1.71235 A30 2.14077 -0.00058 0.00591 -0.03094 -0.02728 2.11349 A31 1.88037 -0.00213 0.00837 -0.02578 -0.01326 1.86712 A32 1.90539 -0.00678 -0.00383 -0.03598 -0.04848 1.85691 A33 1.97434 0.00042 -0.00997 -0.00181 -0.01152 1.96282 A34 1.91393 0.00227 0.00044 0.02306 0.02785 1.94179 A35 1.86997 0.00214 -0.00084 -0.00062 0.00368 1.87365 A36 1.92781 0.00293 0.00952 0.02040 0.02960 1.95742 A37 1.87191 -0.00075 0.00537 -0.00410 -0.00036 1.87156 A38 2.52577 0.00183 0.00274 0.00810 0.03080 2.55658 A39 1.43547 0.00305 0.02862 -0.01531 0.00560 1.44108 A40 1.97100 0.00065 -0.06287 0.04546 -0.02451 1.94649 A41 1.95634 -0.00166 -0.00658 0.00407 -0.00569 1.95065 A42 2.07842 -0.00018 0.00733 -0.01637 -0.01125 2.06717 A43 2.04479 -0.00539 -0.03153 -0.04581 -0.07352 1.97126 A44 1.65855 -0.00018 -0.01486 0.01938 0.00239 1.66094 A45 1.96446 -0.00012 0.04943 -0.03756 0.01444 1.97890 A46 2.17280 -0.00120 -0.04644 0.02827 -0.02495 2.14785 A47 2.14117 0.00115 -0.00380 0.00837 0.00794 2.14911 A48 2.04363 -0.00384 -0.01711 -0.02074 -0.05508 1.98856 A49 2.14255 0.00068 0.00539 0.00447 0.01657 2.15912 A50 2.06860 0.00318 0.01235 0.01984 0.04215 2.11075 A51 2.20580 0.00156 0.08900 0.06991 0.14381 2.34961 A52 1.77993 -0.00500 0.01059 -0.11972 -0.10460 1.67533 A53 1.31651 0.00316 -0.00632 0.00781 0.00713 1.32365 A54 2.07652 0.00390 -0.07971 0.06264 -0.01293 2.06359 A55 1.98284 0.00002 0.02316 -0.01823 -0.00045 1.98239 A56 1.96798 -0.00500 -0.00027 -0.03021 -0.03110 1.93689 D1 0.22179 -0.00485 -0.05668 -0.03648 -0.09565 0.12614 D2 -2.95621 0.00251 0.00318 0.03425 0.01811 -2.93811 D3 -2.99960 -0.00043 -0.00123 -0.00826 -0.00446 -3.00405 D4 0.10558 0.00694 0.05863 0.06247 0.10930 0.21488 D5 -0.15589 0.00436 0.03248 0.04643 0.08202 -0.07388 D6 3.05552 0.00078 -0.01261 0.02201 0.00191 3.05743 D7 -0.20313 0.00501 0.05812 0.01933 0.07633 -0.12680 D8 -3.08694 0.01270 0.06754 0.17593 0.22633 -2.86061 D9 1.43402 -0.00397 0.00813 -0.01426 -0.00938 1.42464 D10 0.96872 0.00437 0.02494 -0.00477 0.01691 0.98563 D11 2.97894 -0.00260 0.01200 -0.06249 -0.06062 2.91832 D12 0.09513 0.00509 0.02141 0.09412 0.08938 0.18451 D13 -1.66710 -0.01158 -0.03799 -0.09608 -0.14633 -1.81342 D14 -2.13240 -0.00324 -0.02118 -0.08658 -0.12004 -2.25244 D15 -1.68302 0.00470 -0.00860 0.00768 0.00913 -1.67389 D16 -2.40248 0.00396 0.06616 -0.00098 0.06208 -2.34040 D17 1.41212 0.01378 0.05198 0.10143 0.16129 1.57340 D18 0.69266 0.01304 0.12675 0.09277 0.21423 0.90689 D19 0.11720 -0.00253 -0.03136 0.00115 -0.02969 0.08752 D20 -3.01855 -0.00118 -0.00336 -0.00381 0.00064 -3.01792 D21 3.13040 -0.00705 -0.05628 -0.08990 -0.16183 2.96857 D22 -0.00535 -0.00569 -0.02828 -0.09487 -0.13151 -0.13687 D23 -1.48638 0.00208 -0.00207 0.02103 0.00557 -1.48082 D24 1.66104 0.00343 0.02592 0.01606 0.03589 1.69693 D25 -1.31610 0.00068 0.00479 0.01320 0.00713 -1.30897 D26 1.83133 0.00203 0.03279 0.00824 0.03745 1.86878 D27 -1.38778 -0.01614 -0.10203 -0.21811 -0.27677 -1.66455 D28 2.01371 -0.00853 -0.09431 -0.05477 -0.11855 1.89517 D29 0.35958 -0.00302 -0.06331 -0.05989 -0.10624 0.25334 D30 0.75895 -0.00992 -0.08516 -0.06513 -0.12591 0.63304 D31 0.34277 -0.00405 -0.06788 -0.00059 -0.06856 0.27421 D32 2.11398 -0.00266 -0.04377 0.01294 -0.02287 2.09111 D33 -2.67072 -0.00597 -0.08566 -0.05540 -0.13980 -2.81052 D34 2.14440 -0.00223 -0.01040 -0.02575 -0.03364 2.11075 D35 -2.36758 -0.00085 0.01371 -0.01222 0.01204 -2.35554 D36 -0.86909 -0.00415 -0.02818 -0.08056 -0.10489 -0.97398 D37 -2.30073 -0.00217 0.01382 0.03643 0.04674 -2.25399 D38 -0.52952 -0.00078 0.03793 0.04996 0.09242 -0.43710 D39 0.96896 -0.00409 -0.00396 -0.01838 -0.02450 0.94446 D40 0.01654 -0.00001 0.00725 -0.02791 -0.02635 -0.00981 D41 -3.13030 -0.00124 -0.01873 -0.02367 -0.05372 3.09917 D42 0.16662 0.00371 0.07991 -0.05136 0.02504 0.19167 D43 2.22065 0.00639 0.11243 -0.06249 0.04268 2.26333 D44 -0.47313 -0.00370 -0.08904 -0.06165 -0.12719 -0.60031 D45 -2.75722 -0.00200 -0.05297 -0.06112 -0.10095 -2.85816 D46 -0.78113 0.00547 0.05664 0.09857 0.15707 -0.62406 D47 1.67090 0.00711 0.04028 0.12426 0.15762 1.82852 D48 -2.68027 0.00330 0.03714 0.11748 0.14836 -2.53191 D49 0.22176 -0.00025 0.00005 0.02395 0.01732 0.23908 D50 2.30205 -0.00191 -0.01012 -0.00257 -0.01640 2.28565 D51 -1.89251 -0.00101 -0.00954 0.00707 -0.00510 -1.89760 D52 -0.59860 0.00272 0.03910 0.05016 0.08921 -0.50939 D53 1.48169 0.00106 0.02892 0.02364 0.05549 1.53718 D54 -2.71287 0.00196 0.02951 0.03329 0.06680 -2.64607 D55 1.21517 0.00522 0.01841 0.07377 0.08566 1.30084 D56 -2.98773 0.00356 0.00824 0.04726 0.05195 -2.93578 D57 -0.89910 0.00446 0.00883 0.05690 0.06325 -0.83585 D58 -3.00033 0.00064 0.01061 0.05375 0.05964 -2.94070 D59 -0.92005 -0.00103 0.00043 0.02723 0.02592 -0.89413 D60 1.16858 -0.00013 0.00102 0.03688 0.03722 1.20580 D61 0.45539 -0.00700 -0.04343 -0.05619 -0.09883 0.35656 D62 -1.89472 -0.00575 -0.07556 -0.02690 -0.08982 -1.98454 D63 2.00722 -0.00218 -0.00118 -0.02964 -0.02406 1.98317 D64 2.03754 -0.00709 -0.05830 -0.07679 -0.15174 1.88580 D65 -0.31257 -0.00584 -0.09042 -0.04750 -0.14273 -0.45530 D66 -2.69381 -0.00227 -0.01605 -0.05024 -0.07697 -2.77078 D67 0.11218 -0.00512 -0.03698 -0.07081 -0.11121 0.00097 D68 -2.23794 -0.00387 -0.06911 -0.04152 -0.10220 -2.34013 D69 1.66401 -0.00030 0.00527 -0.04426 -0.03644 1.62757 D70 -1.93111 -0.00404 -0.03272 -0.04195 -0.08363 -2.01475 D71 2.00196 -0.00279 -0.06485 -0.01266 -0.07462 1.92734 D72 -0.37928 0.00078 0.00952 -0.01540 -0.00887 -0.38815 D73 -0.76971 0.00296 0.01341 -0.00971 0.00129 -0.76842 D74 1.20955 -0.00058 0.03707 -0.02193 0.01782 1.22737 D75 -2.66781 -0.00195 -0.03377 0.00622 -0.02954 -2.69735 D76 -2.91366 0.00515 0.02836 0.01414 0.04024 -2.87342 D77 -0.93441 0.00160 0.05202 0.00192 0.05678 -0.87763 D78 1.47142 0.00023 -0.01882 0.03008 0.00942 1.48084 D79 1.33609 0.00326 0.01746 0.00855 0.02227 1.35837 D80 -2.96784 -0.00028 0.04112 -0.00367 0.03881 -2.92903 D81 -0.56201 -0.00165 -0.02971 0.02449 -0.00855 -0.57056 D82 -0.70043 -0.00667 -0.08705 -0.03015 -0.12621 -0.82664 D83 2.54370 -0.00491 -0.07855 -0.02024 -0.10248 2.44123 D84 -3.05022 -0.00455 -0.00267 -0.07254 -0.07728 -3.12749 D85 0.19392 -0.00280 0.00583 -0.06263 -0.05354 0.14038 D86 0.72695 0.00569 0.08022 0.03276 0.10794 0.83489 D87 -2.15676 0.00517 0.07575 0.01413 0.08605 -2.07071 D88 -0.28103 0.00308 0.03294 0.03277 0.07548 -0.20555 D89 3.11845 0.00256 0.02847 0.01414 0.05359 -3.11115 D90 2.76016 0.00121 0.02181 0.02448 0.04950 2.80966 D91 -0.12355 0.00069 0.01734 0.00585 0.02761 -0.09593 D92 -1.65417 0.00111 -0.01711 -0.02630 -0.02947 -1.68364 D93 0.86196 0.00182 0.05125 0.00836 0.05659 0.91855 D94 -3.03397 0.00027 -0.01428 0.01549 0.00465 -3.02932 D95 1.24083 0.00129 -0.01365 -0.01051 -0.01163 1.22920 D96 -2.52623 0.00199 0.05471 0.02414 0.07443 -2.45180 D97 -0.13897 0.00045 -0.01082 0.03128 0.02249 -0.11648 Item Value Threshold Converged? Maximum Force 0.029278 0.000450 NO RMS Force 0.006727 0.000300 NO Maximum Displacement 0.499177 0.001800 NO RMS Displacement 0.072931 0.001200 NO Predicted change in Energy=-7.008847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347473 1.238466 0.173881 2 6 0 0.758968 0.098463 0.920597 3 6 0 -0.713853 0.332003 0.930855 4 6 0 -0.898195 1.684605 0.347551 5 8 0 0.340415 2.171016 -0.089390 6 1 0 1.387102 -0.582268 1.347192 7 1 0 -1.629982 0.022146 1.427529 8 8 0 -1.892031 2.346444 0.256594 9 8 0 2.474597 1.412334 -0.194399 10 6 0 -0.895639 -0.664850 -1.450985 11 6 0 0.438142 -1.377835 -1.597027 12 6 0 1.052011 -1.451262 -0.177754 13 6 0 0.328665 -2.371668 0.664707 14 6 0 -1.004390 -2.205204 0.615351 15 6 0 -1.433873 -0.946077 -0.068695 16 1 0 0.325732 -2.406486 -1.958165 17 1 0 1.092479 -0.855472 -2.303607 18 1 0 -0.620895 0.400564 -1.298415 19 1 0 -1.545402 -0.704229 -2.328171 20 1 0 0.818337 -3.047539 1.363234 21 1 0 -1.707141 -2.789109 1.203309 22 1 0 -2.511542 -0.803188 0.017274 23 1 0 2.140267 -1.522584 -0.210862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484429 0.000000 3 C 2.375658 1.491257 0.000000 4 C 2.296134 2.364407 1.484506 0.000000 5 O 1.397543 2.343231 2.352520 1.400596 0.000000 6 H 2.166402 1.019770 2.328785 3.370546 3.277177 7 H 3.452001 2.443336 1.087193 2.113205 3.286511 8 O 3.424740 3.538660 2.429136 1.197503 2.265899 9 O 1.198445 2.431637 3.549582 3.426890 2.267456 10 C 3.360707 2.990780 2.588421 2.958830 3.379927 11 C 3.287556 2.936123 3.262029 3.865970 3.857053 12 C 2.728659 1.921951 2.743597 3.730002 3.692570 13 C 3.783113 2.520355 2.909900 4.249604 4.604865 14 C 4.193449 2.917102 2.573203 3.900463 4.632112 15 C 3.544990 2.622654 1.775111 2.716745 3.586753 16 H 4.344566 3.840538 4.114183 4.852974 4.944296 17 H 3.253851 3.378862 3.890331 4.176531 3.824655 18 H 2.596962 2.630456 2.232261 2.105912 2.349545 19 H 4.289878 4.063118 3.519446 3.644845 4.103106 20 H 4.479328 3.177543 3.735754 5.135298 5.437999 21 H 5.158657 3.807846 3.286668 4.626103 5.519637 22 H 4.368624 3.510727 2.314082 2.983469 4.122006 23 H 2.898266 2.411634 3.590127 4.453105 4.110584 6 7 8 9 10 6 H 0.000000 7 H 3.078079 0.000000 8 O 4.529842 2.615744 0.000000 9 O 2.745467 4.627186 4.488140 0.000000 10 C 3.612135 3.049109 3.602293 4.153576 0.000000 11 C 3.194038 3.922376 4.768215 3.728211 1.519424 12 C 1.786869 3.455568 4.824791 3.197533 2.456196 13 C 2.188157 3.185678 5.230548 4.434159 2.981325 14 C 2.981400 2.451956 4.651248 5.083860 2.579585 15 C 3.177262 1.792932 3.340122 4.566623 1.509804 16 H 3.921692 4.602825 5.693327 4.723546 2.186842 17 H 3.672843 4.701424 5.070916 3.391453 2.171615 18 H 3.463705 2.931251 2.796478 3.438693 1.110796 19 H 4.703483 3.826233 4.013448 5.019284 1.092336 20 H 2.530082 3.927005 6.137247 5.005986 4.066294 21 H 3.803313 2.821237 5.225357 6.090373 3.495180 22 H 4.125157 1.856649 3.218890 5.460306 2.187707 23 H 1.969514 4.391503 5.607791 2.953945 3.389739 11 12 13 14 15 11 C 0.000000 12 C 1.548083 0.000000 13 C 2.472880 1.442261 0.000000 14 C 2.767681 2.329426 1.344315 0.000000 15 C 2.454925 2.539040 2.382589 1.495920 0.000000 16 H 1.095984 2.147044 2.623105 2.903915 2.966328 17 H 1.095570 2.208133 3.419525 3.839134 3.374240 18 H 2.091275 2.735645 3.527150 3.255702 1.996643 19 H 2.218730 3.453824 3.905099 3.348125 2.275117 20 H 3.419884 2.230997 1.088356 2.142706 3.396912 21 H 3.799450 3.363047 2.146824 1.086507 2.255978 22 H 3.411279 3.627250 3.308486 2.143561 1.090495 23 H 2.199917 1.091093 2.183911 3.322268 3.623127 16 17 18 19 20 16 H 0.000000 17 H 1.764335 0.000000 18 H 3.034947 2.350252 0.000000 19 H 2.556507 2.642327 1.770784 0.000000 20 H 3.418377 4.280892 4.587502 4.970396 0.000000 21 H 3.778080 4.886234 4.196732 4.104173 2.543698 22 H 3.810912 4.286979 2.598962 2.538569 4.235187 23 H 2.669623 2.433614 3.536281 4.328609 2.559446 21 22 23 21 H 0.000000 22 H 2.449004 0.000000 23 H 4.290281 4.712632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.301614 1.277942 -0.230860 2 6 0 0.181391 0.669132 -0.991108 3 6 0 0.340784 -0.806308 -0.844420 4 6 0 1.644104 -0.991342 -0.158215 5 8 0 2.164464 0.261834 0.188832 6 1 0 -0.439470 1.281279 -1.520013 7 1 0 0.016294 -1.752598 -1.270134 8 8 0 2.248322 -1.999456 0.071221 9 8 0 1.509022 2.427252 0.038101 10 6 0 -0.808082 -0.707144 1.472948 11 6 0 -1.460724 0.664643 1.442871 12 6 0 -1.416056 1.137515 -0.030547 13 6 0 -2.318285 0.375503 -0.858460 14 6 0 -2.222384 -0.952135 -0.670411 15 6 0 -1.030744 -1.366768 0.133237 16 1 0 -2.513928 0.633976 1.744538 17 1 0 -0.950426 1.362121 2.116217 18 1 0 0.277143 -0.496057 1.365259 19 1 0 -0.933774 -1.264437 2.403982 20 1 0 -2.924590 0.822848 -1.643822 21 1 0 -2.803736 -1.683279 -1.225349 22 1 0 -0.937211 -2.452895 0.160795 23 1 0 -1.434475 2.225777 -0.106905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632948 0.8732066 0.6676403 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2180894024 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.614233734 A.U. after 15 cycles Convg = 0.3775D-08 -V/T = 2.0086 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 -0.001616715 0.001711226 0.010497281 2 6 -0.025235465 -0.001286748 -0.060358376 3 6 -0.028124862 -0.038142880 -0.018874394 4 6 0.008609125 0.008285931 0.003698276 5 8 -0.003439455 -0.000908525 -0.001609862 6 1 0.028427983 0.000480792 0.064550400 7 1 0.023688473 0.021155262 0.052146905 8 8 -0.004902789 0.000399003 -0.002409023 9 8 0.005354291 0.001139421 -0.001513888 10 6 0.023323308 0.029757113 -0.002887175 11 6 0.005678106 0.003825247 0.002623999 12 6 0.010186651 0.012616565 -0.020562247 13 6 -0.006617137 -0.018919207 0.001101814 14 6 -0.006117138 0.009891381 -0.000714687 15 6 -0.016936579 -0.008334903 0.001238162 16 1 -0.000437213 -0.001268680 -0.000217950 17 1 0.000581544 0.000678698 0.002113620 18 1 -0.005641584 -0.011391340 -0.030629543 19 1 -0.005210633 -0.009402584 0.004394080 20 1 0.000754712 -0.003262016 -0.004040122 21 1 0.000014780 0.001271914 0.000964746 22 1 -0.002118078 0.002527847 -0.003543019 23 1 -0.000221323 -0.000823516 0.004031005 ------------------------------------------------------------------- Cartesian Forces: Max 0.064550400 RMS 0.017161913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036884052 RMS 0.005159105 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.70D-02 DEPred=-7.01D-02 R= 9.56D-01 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 4.0363D+00 3.6309D+00 Trust test= 9.56D-01 RLast= 1.21D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00408 0.00493 0.00583 0.00718 Eigenvalues --- 0.00944 0.01051 0.01118 0.01208 0.01464 Eigenvalues --- 0.01811 0.01936 0.02077 0.02419 0.02772 Eigenvalues --- 0.03357 0.03665 0.03707 0.03967 0.04120 Eigenvalues --- 0.04556 0.04899 0.05611 0.06273 0.06829 Eigenvalues --- 0.06924 0.07161 0.07757 0.08257 0.08518 Eigenvalues --- 0.09168 0.10550 0.11056 0.12888 0.14218 Eigenvalues --- 0.15027 0.17658 0.18606 0.20100 0.22920 Eigenvalues --- 0.23569 0.24105 0.24591 0.26719 0.28213 Eigenvalues --- 0.29001 0.31038 0.32079 0.32436 0.33625 Eigenvalues --- 0.34515 0.35493 0.35796 0.35868 0.35969 Eigenvalues --- 0.40689 0.41733 0.49595 0.58467 0.92308 Eigenvalues --- 0.986121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26607748D-02 EMin= 1.52506949D-03 Quartic linear search produced a step of 0.61644. Iteration 1 RMS(Cart)= 0.05887788 RMS(Int)= 0.02001539 Iteration 2 RMS(Cart)= 0.01442689 RMS(Int)= 0.01035179 Iteration 3 RMS(Cart)= 0.00048593 RMS(Int)= 0.01034288 Iteration 4 RMS(Cart)= 0.00000737 RMS(Int)= 0.01034287 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.01034287 Iteration 1 RMS(Cart)= 0.00109512 RMS(Int)= 0.00134466 Iteration 2 RMS(Cart)= 0.00065152 RMS(Int)= 0.00149691 Iteration 3 RMS(Cart)= 0.00039202 RMS(Int)= 0.00170562 Iteration 4 RMS(Cart)= 0.00023792 RMS(Int)= 0.00185928 Iteration 5 RMS(Cart)= 0.00014532 RMS(Int)= 0.00195968 Iteration 6 RMS(Cart)= 0.00008915 RMS(Int)= 0.00202284 Iteration 7 RMS(Cart)= 0.00005485 RMS(Int)= 0.00206197 Iteration 8 RMS(Cart)= 0.00003382 RMS(Int)= 0.00208607 Iteration 9 RMS(Cart)= 0.00002088 RMS(Int)= 0.00210087 Iteration 10 RMS(Cart)= 0.00001289 RMS(Int)= 0.00210994 Iteration 11 RMS(Cart)= 0.00000797 RMS(Int)= 0.00211551 Iteration 12 RMS(Cart)= 0.00000492 RMS(Int)= 0.00211892 Iteration 13 RMS(Cart)= 0.00000304 RMS(Int)= 0.00212102 Iteration 14 RMS(Cart)= 0.00000188 RMS(Int)= 0.00212231 Iteration 15 RMS(Cart)= 0.00000116 RMS(Int)= 0.00212310 Iteration 16 RMS(Cart)= 0.00000072 RMS(Int)= 0.00212358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80516 -0.00029 0.02249 0.01086 0.03235 2.83751 R2 2.64097 0.00272 -0.01879 0.03328 0.01395 2.65493 R3 2.26473 0.00567 -0.00357 0.00399 0.00042 2.26515 R4 2.81807 0.00030 -0.08782 0.05792 -0.03870 2.77937 R5 1.92709 0.03688 -0.08166 0.24666 0.16192 2.08901 R6 3.63196 -0.00093 0.00000 0.00000 0.00000 3.63196 R7 2.80531 0.00540 -0.03334 0.04153 0.00986 2.81517 R8 2.05450 0.00010 -0.03884 0.04495 0.00823 2.06273 R9 4.89141 -0.00021 0.14424 -0.03393 0.11147 5.00288 R10 3.35447 -0.00471 0.00000 0.00000 0.00000 3.35447 R11 4.21836 0.01502 0.22019 0.06350 0.29195 4.51031 R12 2.64674 -0.00147 0.00446 -0.01982 -0.01495 2.63180 R13 2.26295 0.00447 -0.00720 0.00623 -0.00097 2.26198 R14 3.37669 0.00719 0.16331 0.16071 0.33979 3.71648 R15 4.13502 0.00978 0.13378 0.10538 0.25088 4.38589 R16 3.38815 0.01192 0.23193 0.12079 0.38120 3.76935 R17 2.87129 0.00688 -0.02034 0.02732 0.00430 2.87559 R18 2.85312 0.01179 -0.01830 0.02520 -0.00507 2.84804 R19 2.09910 -0.01736 -0.01593 -0.01261 -0.03439 2.06471 R20 2.06422 -0.00009 -0.00829 0.00829 0.00001 2.06423 R21 2.92545 0.00090 0.00267 0.00447 0.01346 2.93892 R22 2.07111 0.00131 -0.00781 0.00996 0.00214 2.07325 R23 2.07033 -0.00070 -0.00120 -0.00227 -0.00346 2.06686 R24 2.72548 0.01256 -0.00640 -0.04280 -0.05857 2.66691 R25 2.06187 -0.00029 -0.00003 -0.00109 -0.00113 2.06074 R26 2.54039 0.00545 -0.00734 0.00689 0.00584 2.54623 R27 2.05669 -0.00023 0.00258 -0.00146 0.00112 2.05782 R28 2.82688 -0.00545 -0.01881 -0.00229 -0.01991 2.80697 R29 2.05320 -0.00017 -0.00300 0.00283 -0.00017 2.05303 R30 2.06074 0.00215 -0.00893 0.00370 -0.00524 2.05550 A1 1.89815 -0.00043 0.00293 0.00758 0.00577 1.90392 A2 2.26381 0.00040 -0.01368 0.00781 -0.00508 2.25873 A3 2.12118 0.00003 0.01234 -0.01532 -0.00266 2.11852 A4 1.84912 0.00135 0.00091 -0.01687 -0.01337 1.83575 A5 2.07018 0.00062 -0.04770 0.01286 -0.02492 2.04526 A6 2.36030 -0.00255 0.04502 -0.00321 0.01373 2.37403 A7 1.83654 -0.00096 0.02251 0.00310 0.02277 1.85931 A8 2.48282 -0.00371 -0.09380 -0.08552 -0.18891 2.29391 A9 1.57352 -0.00189 -0.00950 0.01751 0.02071 1.59422 A10 1.52759 -0.00130 -0.00181 0.02978 0.03416 1.56176 A11 1.91192 0.00150 0.04929 0.04354 0.08265 1.99457 A12 1.55141 -0.00354 -0.04924 0.00279 -0.05174 1.49967 A13 1.14262 -0.00022 -0.03108 -0.00489 -0.03827 1.10435 A14 1.82496 0.01173 0.10951 0.08359 0.20041 2.02538 A15 2.09448 0.00902 0.11473 0.08672 0.20473 2.29921 A16 1.90625 -0.00048 0.00351 -0.00665 -0.00249 1.90376 A17 2.26072 -0.00107 -0.00325 -0.00693 -0.01048 2.25024 A18 2.11566 0.00156 -0.00059 0.01379 0.01228 2.12794 A19 1.92490 0.00087 -0.01861 0.01497 -0.00677 1.91812 A20 1.42237 -0.01216 -0.05619 -0.13193 -0.17841 1.24396 A21 1.68853 -0.00957 -0.06484 -0.11182 -0.17193 1.51661 A22 1.24560 -0.00735 -0.08856 -0.05665 -0.15694 1.08865 A23 1.77983 -0.00259 0.00143 -0.01779 -0.02193 1.75790 A24 0.72921 -0.00063 -0.04232 0.01224 -0.03424 0.69497 A25 2.48915 -0.00057 -0.02190 0.00980 -0.01559 2.47357 A26 1.88971 -0.00210 0.01985 -0.00624 0.01136 1.90107 A27 1.81951 -0.00108 -0.02844 0.00378 -0.03330 1.78621 A28 2.01314 0.00330 0.02293 0.00914 0.03848 2.05162 A29 1.71235 0.00547 0.00152 0.04756 0.04821 1.76056 A30 2.11349 -0.00155 -0.01681 -0.02106 -0.03967 2.07382 A31 1.86712 -0.00385 -0.00817 -0.02436 -0.02749 1.83962 A32 1.85691 0.00424 -0.02988 0.02782 -0.00993 1.84697 A33 1.96282 -0.00157 -0.00710 -0.01804 -0.02531 1.93750 A34 1.94179 -0.00056 0.01717 0.00190 0.02324 1.96503 A35 1.87365 -0.00339 0.00227 -0.01686 -0.00933 1.86433 A36 1.95742 -0.00018 0.01825 -0.00066 0.01630 1.97372 A37 1.87156 0.00128 -0.00022 0.00458 0.00312 1.87467 A38 2.55658 0.00478 0.01899 0.04638 0.06983 2.62641 A39 1.44108 -0.00248 0.00345 -0.02596 -0.02382 1.41726 A40 1.94649 -0.00271 -0.01511 -0.02120 -0.03619 1.91030 A41 1.95065 0.00212 -0.00351 0.01166 0.00562 1.95627 A42 2.06717 -0.00020 -0.00694 -0.01749 -0.02633 2.04084 A43 1.97126 -0.00059 -0.04532 0.02724 -0.01990 1.95136 A44 1.66094 0.00023 0.00147 -0.02417 -0.02453 1.63641 A45 1.97890 -0.00278 0.00890 0.00299 0.01326 1.99215 A46 2.14785 0.00187 -0.01538 0.00375 -0.01711 2.13074 A47 2.14911 0.00078 0.00489 -0.00322 0.00534 2.15445 A48 1.98856 0.00598 -0.03395 0.03668 -0.01150 1.97706 A49 2.15912 -0.00273 0.01021 -0.01676 -0.00128 2.15784 A50 2.11075 -0.00287 0.02598 -0.01675 0.01749 2.12824 A51 2.34961 -0.00184 0.08865 -0.00088 0.06389 2.41350 A52 1.67533 0.00092 -0.06448 -0.00256 -0.05926 1.61607 A53 1.32365 0.00351 0.00440 0.03964 0.05185 1.37550 A54 2.06359 -0.00114 -0.00797 -0.03569 -0.03674 2.02685 A55 1.98239 -0.00023 -0.00028 0.00484 -0.00139 1.98100 A56 1.93689 0.00044 -0.01917 0.02842 0.01245 1.94933 D1 0.12614 -0.00285 -0.05896 -0.02730 -0.08983 0.03631 D2 -2.93811 0.00346 0.01116 0.05049 0.04501 -2.89309 D3 -3.00405 -0.00231 -0.00275 -0.03386 -0.03249 -3.03654 D4 0.21488 0.00399 0.06738 0.04393 0.10235 0.31723 D5 -0.07388 0.00300 0.05056 0.03738 0.09116 0.01728 D6 3.05743 0.00252 0.00118 0.04346 0.03926 3.09669 D7 -0.12680 0.00173 0.04706 0.00610 0.05487 -0.07192 D8 -2.86061 0.01306 0.13952 0.13328 0.23148 -2.62913 D9 1.42464 -0.00245 -0.00578 0.01374 0.00698 1.43162 D10 0.98563 0.00126 0.01042 0.01006 0.02190 1.00753 D11 2.91832 -0.00586 -0.03737 -0.09005 -0.12182 2.79650 D12 0.18451 0.00547 0.05510 0.03714 0.05478 0.23929 D13 -1.81342 -0.01004 -0.09020 -0.08240 -0.16971 -1.98314 D14 -2.25244 -0.00634 -0.07400 -0.08609 -0.15479 -2.40723 D15 -1.67389 0.00104 0.00563 -0.05449 -0.04545 -1.71934 D16 -2.34040 -0.00007 0.03827 -0.00968 0.01675 -2.32365 D17 1.57340 0.00936 0.09942 0.05217 0.14591 1.71931 D18 0.90689 0.00825 0.13206 0.09697 0.20810 1.11499 D19 0.08752 -0.00010 -0.01830 0.01716 -0.00164 0.08587 D20 -3.01792 -0.00050 0.00039 0.00981 0.01588 -3.00204 D21 2.96857 -0.00851 -0.09976 -0.09491 -0.21209 2.75648 D22 -0.13687 -0.00891 -0.08107 -0.10225 -0.19456 -0.33143 D23 -1.48082 0.00280 0.00343 -0.00169 -0.00745 -1.48827 D24 1.69693 0.00240 0.02212 -0.00903 0.01007 1.70700 D25 -1.30897 0.00098 0.00440 -0.01393 -0.01527 -1.32424 D26 1.86878 0.00058 0.02309 -0.02127 0.00225 1.87104 D27 -1.66455 -0.01109 -0.17061 -0.11694 -0.21423 -1.87878 D28 1.89517 0.00091 -0.07308 0.02037 -0.01337 1.88179 D29 0.25334 -0.00002 -0.06549 -0.02642 -0.07644 0.17691 D30 0.63304 -0.00127 -0.07762 -0.01171 -0.06034 0.57269 D31 0.27421 0.00086 -0.04226 -0.01372 -0.04954 0.22467 D32 2.09111 0.00060 -0.01410 -0.00427 -0.00313 2.08798 D33 -2.81052 -0.00293 -0.08618 -0.04437 -0.12359 -2.93411 D34 2.11075 -0.00006 -0.02074 -0.01096 -0.02768 2.08307 D35 -2.35554 -0.00032 0.00742 -0.00151 0.01873 -2.33680 D36 -0.97398 -0.00385 -0.06466 -0.04161 -0.10173 -1.07571 D37 -2.25399 0.00140 0.02881 0.04103 0.06256 -2.19143 D38 -0.43710 0.00115 0.05697 0.05048 0.10898 -0.32812 D39 0.94446 -0.00238 -0.01511 0.01038 -0.01149 0.93297 D40 -0.00981 -0.00183 -0.01625 -0.03519 -0.05441 -0.06422 D41 3.09917 -0.00152 -0.03311 -0.02902 -0.07100 3.02817 D42 0.19167 -0.00265 0.01544 -0.00492 0.00549 0.19715 D43 2.26333 0.00060 0.02631 0.00623 0.02695 2.29028 D44 -0.60031 -0.00324 -0.07840 -0.08696 -0.14821 -0.74852 D45 -2.85816 -0.00403 -0.06223 -0.08077 -0.13131 -2.98947 D46 -0.62406 0.00656 0.09682 0.10111 0.19350 -0.43056 D47 1.82852 0.00335 0.09717 0.02574 0.10594 1.93446 D48 -2.53191 0.00367 0.09146 0.05641 0.13099 -2.40092 D49 0.23908 0.00071 0.01068 0.01649 0.01896 0.25804 D50 2.28565 -0.00164 -0.01011 0.00342 -0.01121 2.27444 D51 -1.89760 -0.00148 -0.00314 -0.00185 -0.00871 -1.90632 D52 -0.50939 0.00195 0.05499 0.00789 0.06222 -0.44717 D53 1.53718 -0.00040 0.03421 -0.00519 0.03205 1.56923 D54 -2.64607 -0.00024 0.04118 -0.01045 0.03455 -2.61153 D55 1.30084 0.00685 0.05281 0.05993 0.10569 1.40652 D56 -2.93578 0.00451 0.03202 0.04686 0.07552 -2.86027 D57 -0.83585 0.00467 0.03899 0.04159 0.07802 -0.75783 D58 -2.94070 0.00316 0.03676 0.03739 0.06915 -2.87154 D59 -0.89413 0.00081 0.01598 0.02431 0.03898 -0.85514 D60 1.20580 0.00097 0.02295 0.01905 0.04149 1.24729 D61 0.35656 -0.00402 -0.06092 -0.05378 -0.11615 0.24041 D62 -1.98454 -0.00074 -0.05537 0.02105 -0.02227 -2.00680 D63 1.98317 0.00007 -0.01483 0.00971 -0.00132 1.98184 D64 1.88580 -0.00589 -0.09354 -0.06963 -0.17891 1.70689 D65 -0.45530 -0.00261 -0.08798 0.00520 -0.08503 -0.54033 D66 -2.77078 -0.00180 -0.04745 -0.00614 -0.06408 -2.83487 D67 0.00097 -0.00633 -0.06855 -0.09084 -0.16532 -0.16436 D68 -2.34013 -0.00306 -0.06300 -0.01601 -0.07144 -2.41157 D69 1.62757 -0.00225 -0.02246 -0.02735 -0.05049 1.57707 D70 -2.01475 -0.00486 -0.05156 -0.08601 -0.14766 -2.16241 D71 1.92734 -0.00158 -0.04600 -0.01118 -0.05378 1.87356 D72 -0.38815 -0.00077 -0.00546 -0.02252 -0.03283 -0.42098 D73 -0.76842 0.00055 0.00080 -0.02447 -0.02369 -0.79211 D74 1.22737 -0.00193 0.01099 -0.00296 0.00740 1.23477 D75 -2.69735 -0.00280 -0.01821 -0.03739 -0.05719 -2.75454 D76 -2.87342 0.00190 0.02481 -0.00938 0.01557 -2.85785 D77 -0.87763 -0.00059 0.03500 0.01214 0.04666 -0.83097 D78 1.48084 -0.00145 0.00581 -0.02230 -0.01793 1.46290 D79 1.35837 0.00255 0.01373 -0.00410 0.00842 1.36679 D80 -2.92903 0.00007 0.02392 0.01741 0.03951 -2.88952 D81 -0.57056 -0.00080 -0.00527 -0.01702 -0.02508 -0.59564 D82 -0.82664 -0.00261 -0.07780 -0.00544 -0.08521 -0.91185 D83 2.44123 -0.00152 -0.06317 -0.03538 -0.09921 2.34202 D84 -3.12749 -0.00270 -0.04764 0.01742 -0.03245 3.12324 D85 0.14038 -0.00161 -0.03301 -0.01252 -0.04645 0.09392 D86 0.83489 0.00212 0.06654 0.05159 0.11954 0.95443 D87 -2.07071 0.00060 0.05304 0.03833 0.09419 -1.97652 D88 -0.20555 0.00349 0.04653 0.00897 0.05952 -0.14603 D89 -3.11115 0.00198 0.03304 -0.00429 0.03417 -3.07697 D90 2.80966 0.00249 0.03052 0.03951 0.07189 2.88155 D91 -0.09593 0.00097 0.01702 0.02626 0.04654 -0.04939 D92 -1.68364 0.00146 -0.01817 0.03422 0.03024 -1.65341 D93 0.91855 -0.00159 0.03489 -0.00961 0.02342 0.94197 D94 -3.02932 -0.00265 0.00287 -0.00787 -0.00266 -3.03198 D95 1.22920 0.00290 -0.00717 0.04678 0.05238 1.28158 D96 -2.45180 -0.00014 0.04588 0.00296 0.04556 -2.40623 D97 -0.11648 -0.00121 0.01386 0.00470 0.01949 -0.09700 Item Value Threshold Converged? Maximum Force 0.036866 0.000450 NO RMS Force 0.005156 0.000300 NO Maximum Displacement 0.433750 0.001800 NO RMS Displacement 0.065609 0.001200 NO Predicted change in Energy=-5.007814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346713 1.242112 0.221063 2 6 0 0.739859 0.092431 0.972464 3 6 0 -0.709570 0.341309 0.952309 4 6 0 -0.903775 1.661561 0.290114 5 8 0 0.326750 2.127050 -0.166725 6 1 0 1.427839 -0.555508 1.545953 7 1 0 -1.498508 0.072272 1.657060 8 8 0 -1.905533 2.307302 0.179276 9 8 0 2.486237 1.421878 -0.104474 10 6 0 -0.916588 -0.694439 -1.475270 11 6 0 0.441924 -1.365978 -1.613286 12 6 0 1.036707 -1.418815 -0.177281 13 6 0 0.320746 -2.359424 0.593652 14 6 0 -1.014413 -2.178474 0.583294 15 6 0 -1.430278 -0.913783 -0.075478 16 1 0 0.334950 -2.404341 -1.950965 17 1 0 1.092593 -0.854652 -2.328435 18 1 0 -0.650529 0.364451 -1.433603 19 1 0 -1.612743 -0.785954 -2.312051 20 1 0 0.822170 -3.091964 1.224343 21 1 0 -1.707274 -2.776369 1.168761 22 1 0 -2.499171 -0.739998 0.026538 23 1 0 2.123139 -1.512398 -0.186655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501546 0.000000 3 C 2.361031 1.470779 0.000000 4 C 2.290285 2.372615 1.489726 0.000000 5 O 1.404927 2.368139 2.348419 1.392687 0.000000 6 H 2.234581 1.105456 2.392741 3.453831 3.367756 7 H 3.394981 2.340804 1.091548 2.179011 3.298466 8 O 3.422496 3.540183 2.427558 1.196990 2.266119 9 O 1.198668 2.444803 3.535195 3.421305 2.272559 10 C 3.427872 3.058494 2.647409 2.944059 3.349475 11 C 3.314454 2.983592 3.289840 3.820973 3.782466 12 C 2.708378 1.921951 2.724609 3.670511 3.616257 13 C 3.763308 2.516098 2.912755 4.214251 4.550457 14 C 4.172114 2.895848 2.564841 3.852800 4.571520 15 C 3.528101 2.611540 1.775111 2.653914 3.513138 16 H 4.363254 3.865780 4.130208 4.805043 4.870019 17 H 3.310730 3.452147 3.929554 4.144106 3.761656 18 H 2.738099 2.792191 2.386755 2.172057 2.380507 19 H 4.391821 4.134529 3.569663 3.642009 4.104833 20 H 4.479501 3.195401 3.769296 5.142730 5.423893 21 H 5.135480 3.775845 3.280576 4.594873 5.473966 22 H 4.330984 3.475490 2.286690 2.895211 4.030279 23 H 2.890743 2.415057 3.571794 4.411750 4.058694 6 7 8 9 10 6 H 0.000000 7 H 2.994989 0.000000 8 O 4.601615 2.710143 0.000000 9 O 2.784631 4.560990 4.489112 0.000000 10 C 3.826674 3.276884 3.567349 4.235221 0.000000 11 C 3.407298 4.065587 4.713472 3.771985 1.521699 12 C 1.966677 3.466332 4.761077 3.189981 2.454559 13 C 2.320915 3.217711 5.187134 4.413046 2.929780 14 C 3.086314 2.540311 4.591243 5.068542 2.539610 15 C 3.305485 1.994654 3.265908 4.560180 1.507119 16 H 4.103782 4.744789 5.635359 4.762092 2.171727 17 H 3.900354 4.843259 5.027457 3.474311 2.188690 18 H 3.747492 3.218173 2.819767 3.567077 1.092598 19 H 4.917565 4.062443 3.982546 5.152626 1.092341 20 H 2.627523 3.947807 6.138778 4.990956 4.007408 21 H 3.860497 2.897719 5.182866 6.068932 3.456953 22 H 4.214744 2.078391 3.108339 5.435546 2.182218 23 H 2.097859 4.361971 5.563651 2.957798 3.401401 11 12 13 14 15 11 C 0.000000 12 C 1.555207 0.000000 13 C 2.423261 1.411270 0.000000 14 C 2.757903 2.315740 1.347405 0.000000 15 C 2.464645 2.520205 2.367213 1.485385 0.000000 16 H 1.097118 2.147017 2.545053 2.879976 2.975776 17 H 1.093737 2.224605 3.376193 3.830162 3.382926 18 H 2.054294 2.757743 3.531661 3.265999 2.021483 19 H 2.246410 3.460830 3.828485 3.268047 2.247642 20 H 3.343015 2.193171 1.088950 2.149057 3.392275 21 H 3.787881 3.344281 2.148827 1.086419 2.257008 22 H 3.425042 3.606212 3.300923 2.140957 1.087723 23 H 2.209796 1.090496 2.138914 3.298593 3.605201 16 17 18 19 20 16 H 0.000000 17 H 1.765797 0.000000 18 H 2.984131 2.307685 0.000000 19 H 2.557941 2.706257 1.738090 0.000000 20 H 3.285238 4.207246 4.602208 4.873660 0.000000 21 H 3.747235 4.874693 4.213521 4.010828 2.549662 22 H 3.835726 4.296488 2.601787 2.501373 4.242380 23 H 2.665703 2.466146 3.573609 4.359111 2.485652 21 22 23 21 H 0.000000 22 H 2.465478 0.000000 23 H 4.255214 4.691248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.328469 1.270876 -0.220798 2 6 0 0.196335 0.692492 -1.019786 3 6 0 0.351114 -0.765786 -0.907275 4 6 0 1.608480 -1.000920 -0.143712 5 8 0 2.118791 0.223316 0.281028 6 1 0 -0.366406 1.384707 -1.672621 7 1 0 0.081149 -1.575437 -1.587762 8 8 0 2.180571 -2.031568 0.064282 9 8 0 1.557441 2.414081 0.057515 10 6 0 -0.857923 -0.774947 1.447914 11 6 0 -1.450021 0.626695 1.467583 12 6 0 -1.367614 1.142459 0.002706 13 6 0 -2.297153 0.441802 -0.795242 14 6 0 -2.202118 -0.899093 -0.703212 15 6 0 -1.013859 -1.352032 0.064416 16 1 0 -2.513579 0.600710 1.735609 17 1 0 -0.948261 1.284703 2.182792 18 1 0 0.216054 -0.575102 1.468014 19 1 0 -1.049826 -1.416614 2.310843 20 1 0 -2.952048 0.949923 -1.501455 21 1 0 -2.801540 -1.586761 -1.293223 22 1 0 -0.901498 -2.433397 0.030268 23 1 0 -1.392727 2.231360 -0.050629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544646 0.8832240 0.6762095 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.7285206295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.656251994 A.U. after 13 cycles Convg = 0.9845D-08 -V/T = 2.0088 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 0.001542129 -0.005102330 0.005923100 2 6 0.032261800 -0.032518416 -0.044232754 3 6 -0.038207751 -0.048692892 -0.016371342 4 6 0.005718797 0.010169738 0.014992910 5 8 0.000200415 -0.003310731 0.000191645 6 1 -0.016789363 0.034338545 0.021977138 7 1 0.020167019 0.020112564 0.023549073 8 8 -0.004516968 0.000314457 -0.005058230 9 8 0.001920678 0.002843810 0.000900663 10 6 0.020872926 0.029686436 -0.004051660 11 6 0.001910828 -0.000304177 0.003876850 12 6 0.025319998 0.027691331 -0.023707428 13 6 -0.019991172 -0.032930335 0.019305428 14 6 -0.001389910 0.002616323 0.002274665 15 6 -0.019008233 0.000060510 0.017882226 16 1 0.002670034 -0.000483404 0.000036279 17 1 0.000036667 0.002451649 0.001588187 18 1 -0.006174564 0.002054521 -0.019105583 19 1 -0.002089547 -0.011211938 0.003181418 20 1 -0.001101046 -0.002369174 -0.001884664 21 1 -0.000461795 0.000832075 0.000060617 22 1 -0.003299216 0.002499414 -0.003222873 23 1 0.000408275 0.001252022 0.001894334 ------------------------------------------------------------------- Cartesian Forces: Max 0.048692892 RMS 0.016347260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032967275 RMS 0.004871399 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.20D-02 DEPred=-5.01D-02 R= 8.39D-01 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 5.0454D+00 3.6216D+00 Trust test= 8.39D-01 RLast= 1.21D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00429 0.00522 0.00605 0.00744 Eigenvalues --- 0.00899 0.00958 0.01154 0.01249 0.01537 Eigenvalues --- 0.01649 0.01842 0.02150 0.02267 0.02912 Eigenvalues --- 0.03447 0.03662 0.03754 0.03803 0.03929 Eigenvalues --- 0.04570 0.04737 0.05511 0.06179 0.06687 Eigenvalues --- 0.07012 0.07060 0.07207 0.08017 0.08524 Eigenvalues --- 0.09066 0.10876 0.11864 0.12569 0.14012 Eigenvalues --- 0.15047 0.17374 0.18872 0.20441 0.22933 Eigenvalues --- 0.23087 0.24006 0.24119 0.27206 0.28123 Eigenvalues --- 0.30208 0.31418 0.31916 0.32775 0.33542 Eigenvalues --- 0.35297 0.35675 0.35779 0.35958 0.36915 Eigenvalues --- 0.38089 0.41363 0.49401 0.56567 0.92324 Eigenvalues --- 0.984221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20982143D-02 EMin= 1.75119614D-03 Quartic linear search produced a step of 0.56642. Iteration 1 RMS(Cart)= 0.05462813 RMS(Int)= 0.01504757 Iteration 2 RMS(Cart)= 0.01045270 RMS(Int)= 0.00706695 Iteration 3 RMS(Cart)= 0.00014659 RMS(Int)= 0.00706534 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00706534 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00706534 Iteration 1 RMS(Cart)= 0.00076872 RMS(Int)= 0.00072927 Iteration 2 RMS(Cart)= 0.00039366 RMS(Int)= 0.00081525 Iteration 3 RMS(Cart)= 0.00020166 RMS(Int)= 0.00091454 Iteration 4 RMS(Cart)= 0.00010336 RMS(Int)= 0.00097580 Iteration 5 RMS(Cart)= 0.00005303 RMS(Int)= 0.00100953 Iteration 6 RMS(Cart)= 0.00002724 RMS(Int)= 0.00102743 Iteration 7 RMS(Cart)= 0.00001402 RMS(Int)= 0.00103681 Iteration 8 RMS(Cart)= 0.00000724 RMS(Int)= 0.00104168 Iteration 9 RMS(Cart)= 0.00000375 RMS(Int)= 0.00104422 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.00104553 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00104621 Iteration 12 RMS(Cart)= 0.00000054 RMS(Int)= 0.00104657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83751 -0.00637 0.01832 -0.02836 -0.00996 2.82755 R2 2.65493 0.00205 0.00790 -0.01322 -0.00746 2.64746 R3 2.26515 0.00201 0.00024 0.00347 0.00371 2.26886 R4 2.77937 0.01301 -0.02192 -0.01221 -0.04548 2.73389 R5 2.08901 -0.01569 0.09172 -0.13916 -0.05201 2.03700 R6 3.63196 -0.01119 0.00000 0.00000 -0.00001 3.63196 R7 2.81517 0.00222 0.00559 -0.01330 -0.00653 2.80864 R8 2.06273 -0.00014 0.00466 -0.03541 -0.02938 2.03335 R9 5.00288 -0.00347 0.06314 0.06349 0.13328 5.13615 R10 3.35447 -0.00820 0.00000 0.00000 0.00000 3.35448 R11 4.51031 0.00817 0.16537 0.17028 0.34386 4.85418 R12 2.63180 0.00301 -0.00847 0.01895 0.00904 2.64083 R13 2.26198 0.00442 -0.00055 0.00705 0.00650 2.26848 R14 3.71648 0.00022 0.19246 -0.01812 0.19205 3.90854 R15 4.38589 0.01052 0.14210 0.04821 0.19917 4.58506 R16 3.76935 0.00105 0.21592 0.13859 0.35799 4.12734 R17 2.87559 0.00867 0.00244 0.09311 0.10008 2.97568 R18 2.84804 0.01787 -0.00287 0.10514 0.09079 2.93884 R19 2.06471 -0.00519 -0.01948 0.03108 0.00559 2.07030 R20 2.06423 -0.00017 0.00000 0.00046 0.00046 2.06469 R21 2.93892 -0.00320 0.00763 0.00628 0.01393 2.95285 R22 2.07325 0.00019 0.00121 0.00319 0.00441 2.07766 R23 2.06686 0.00013 -0.00196 -0.00119 -0.00315 2.06371 R24 2.66691 0.03297 -0.03317 0.17248 0.13298 2.79989 R25 2.06074 0.00028 -0.00064 0.00033 -0.00031 2.06043 R26 2.54623 0.00202 0.00331 -0.02745 -0.01569 2.53053 R27 2.05782 0.00000 0.00064 -0.00036 0.00027 2.05809 R28 2.80697 0.00133 -0.01128 0.00995 0.00303 2.81000 R29 2.05303 -0.00013 -0.00009 0.00067 0.00058 2.05361 R30 2.05550 0.00334 -0.00297 0.00375 0.00078 2.05628 A1 1.90392 -0.00342 0.00327 -0.03678 -0.03522 1.86870 A2 2.25873 0.00339 -0.00287 0.02481 0.02230 2.28103 A3 2.11852 0.00024 -0.00151 0.01340 0.01247 2.13098 A4 1.83575 0.00400 -0.00757 0.05462 0.04809 1.88385 A5 2.04526 0.00175 -0.01411 0.05496 0.02951 2.07477 A6 2.37403 -0.00745 0.00778 -0.13657 -0.14471 2.22933 A7 1.85931 -0.00377 0.01289 -0.03723 -0.02554 1.83377 A8 2.29391 -0.00120 -0.10700 0.01510 -0.10561 2.18831 A9 1.59422 -0.00092 0.01173 -0.03457 -0.02357 1.57065 A10 1.56176 -0.00068 0.01935 -0.02220 -0.00679 1.55497 A11 1.99457 -0.00053 0.04681 -0.03612 -0.00362 1.99095 A12 1.49967 -0.00146 -0.02931 0.01582 -0.01873 1.48093 A13 1.10435 -0.00137 -0.02168 0.00467 -0.01639 1.08795 A14 2.02538 0.00985 0.11352 0.10166 0.22195 2.24733 A15 2.29921 0.00735 0.11596 0.06866 0.18598 2.48519 A16 1.90376 -0.00268 -0.00141 0.00648 0.00543 1.90919 A17 2.25024 0.00192 -0.00594 0.00824 0.00211 2.25235 A18 2.12794 0.00086 0.00695 -0.01377 -0.00713 2.12081 A19 1.91812 0.00568 -0.00384 0.01258 0.00413 1.92225 A20 1.24396 -0.00371 -0.10106 0.02446 -0.07549 1.16847 A21 1.51661 0.00181 -0.09738 0.06628 -0.03636 1.48025 A22 1.08865 -0.00442 -0.08890 -0.05497 -0.14995 0.93871 A23 1.75790 -0.00237 -0.01242 -0.02563 -0.03826 1.71964 A24 0.69497 0.00000 -0.01939 -0.00813 -0.03042 0.66455 A25 2.47357 0.00131 -0.00883 0.01495 0.00155 2.47511 A26 1.90107 -0.00083 0.00644 -0.02574 -0.01689 1.88418 A27 1.78621 0.00002 -0.01886 0.04963 0.02935 1.81557 A28 2.05162 0.00102 0.02180 0.00961 0.02900 2.08062 A29 1.76056 0.00440 0.02731 0.02873 0.05183 1.81239 A30 2.07382 -0.00085 -0.02247 -0.01895 -0.04021 2.03362 A31 1.83962 -0.00319 -0.01557 -0.02652 -0.03863 1.80099 A32 1.84697 0.00057 -0.00563 0.00958 0.00113 1.84811 A33 1.93750 0.00067 -0.01434 0.00574 -0.00841 1.92909 A34 1.96503 0.00001 0.01316 -0.00822 0.00600 1.97103 A35 1.86433 -0.00142 -0.00528 -0.01689 -0.01984 1.84448 A36 1.97372 -0.00023 0.00923 0.00198 0.01021 1.98393 A37 1.87467 0.00033 0.00177 0.00727 0.00874 1.88341 A38 2.62641 -0.00180 0.03956 -0.07677 -0.04425 2.58216 A39 1.41726 0.00115 -0.01349 0.05339 0.04500 1.46226 A40 1.91030 0.00229 -0.02050 0.02331 0.00407 1.91438 A41 1.95627 0.00091 0.00318 0.01014 0.01350 1.96977 A42 2.04084 -0.00005 -0.01491 -0.00460 -0.01871 2.02213 A43 1.95136 -0.00295 -0.01127 -0.06892 -0.08635 1.86502 A44 1.63641 0.00516 -0.01389 0.08059 0.06931 1.70572 A45 1.99215 -0.00257 0.00751 -0.01803 -0.00978 1.98237 A46 2.13074 0.00258 -0.00969 0.01687 0.00368 2.13442 A47 2.15445 -0.00019 0.00302 0.00084 0.00658 2.16103 A48 1.97706 0.00167 -0.00651 0.03088 0.01960 1.99666 A49 2.15784 0.00060 -0.00072 -0.00675 -0.00554 2.15230 A50 2.12824 -0.00231 0.00991 -0.02452 -0.01213 2.11611 A51 2.41350 -0.00520 0.03619 -0.03436 -0.01157 2.40194 A52 1.61607 -0.00165 -0.03357 -0.02038 -0.04687 1.56919 A53 1.37550 0.00444 0.02937 0.03722 0.06901 1.44451 A54 2.02685 0.00401 -0.02081 0.03223 0.01134 2.03819 A55 1.98100 -0.00089 -0.00079 -0.01434 -0.01669 1.96431 A56 1.94933 -0.00124 0.00705 -0.00140 0.00974 1.95907 D1 0.03631 -0.00024 -0.05088 -0.02120 -0.07573 -0.03941 D2 -2.89309 0.00717 0.02550 0.09951 0.13219 -2.76090 D3 -3.03654 -0.00361 -0.01840 -0.04552 -0.06842 -3.10496 D4 0.31723 0.00380 0.05797 0.07519 0.13950 0.45673 D5 0.01728 0.00173 0.05164 0.02694 0.07982 0.09710 D6 3.09669 0.00495 0.02224 0.04970 0.07397 -3.11253 D7 -0.07192 -0.00123 0.03108 0.00868 0.04327 -0.02865 D8 -2.62913 0.00994 0.13111 0.13970 0.24119 -2.38794 D9 1.43162 -0.00303 0.00395 0.01482 0.01741 1.44904 D10 1.00753 -0.00227 0.01241 0.01232 0.02808 1.03561 D11 2.79650 -0.00845 -0.06900 -0.10074 -0.15209 2.64441 D12 0.23929 0.00272 0.03103 0.03027 0.04584 0.28513 D13 -1.98314 -0.01025 -0.09613 -0.09460 -0.17795 -2.16108 D14 -2.40723 -0.00949 -0.08768 -0.09710 -0.16728 -2.57451 D15 -1.71934 -0.00149 -0.02574 -0.05403 -0.08111 -1.80045 D16 -2.32365 -0.00740 0.00949 -0.07449 -0.07231 -2.39596 D17 1.71931 0.00634 0.08264 0.06963 0.13464 1.85395 D18 1.11499 0.00043 0.11787 0.04917 0.14345 1.25844 D19 0.08587 0.00188 -0.00093 0.00483 0.00265 0.08852 D20 -3.00204 -0.00023 0.00900 -0.01502 -0.00673 -3.00877 D21 2.75648 -0.00713 -0.12013 -0.08095 -0.20726 2.54923 D22 -0.33143 -0.00924 -0.11020 -0.10080 -0.21663 -0.54806 D23 -1.48827 0.00301 -0.00422 0.03367 0.03040 -1.45787 D24 1.70700 0.00090 0.00570 0.01381 0.02103 1.72803 D25 -1.32424 0.00111 -0.00865 0.00853 0.00228 -1.32196 D26 1.87104 -0.00100 0.00128 -0.01132 -0.00710 1.86394 D27 -1.87878 -0.00784 -0.12134 -0.07627 -0.15291 -2.03169 D28 1.88179 0.00482 -0.00758 0.06110 0.06943 1.95122 D29 0.17691 0.00177 -0.04329 0.00869 -0.03131 0.14560 D30 0.57269 0.00542 -0.03418 0.06809 0.06387 0.63656 D31 0.22467 0.00152 -0.02806 0.05066 0.02272 0.24739 D32 2.08798 0.00304 -0.00177 0.04221 0.04969 2.13767 D33 -2.93411 -0.00110 -0.07001 -0.04057 -0.10942 -3.04353 D34 2.08307 -0.00220 -0.01568 0.01572 -0.00080 2.08227 D35 -2.33680 -0.00068 0.01061 0.00728 0.02616 -2.31064 D36 -1.07571 -0.00482 -0.05762 -0.07551 -0.13294 -1.20866 D37 -2.19143 -0.00205 0.03544 -0.00157 0.03132 -2.16011 D38 -0.32812 -0.00053 0.06173 -0.01002 0.05829 -0.26983 D39 0.93297 -0.00467 -0.00651 -0.09280 -0.10082 0.83215 D40 -0.06422 -0.00258 -0.03082 -0.02167 -0.05383 -0.11806 D41 3.02817 -0.00060 -0.04021 -0.00273 -0.04499 2.98318 D42 0.19715 -0.00594 0.00311 -0.10215 -0.09689 0.10026 D43 2.29028 -0.00321 0.01526 -0.04018 -0.02205 2.26823 D44 -0.74852 -0.00212 -0.08395 -0.03783 -0.11651 -0.86503 D45 -2.98947 -0.00363 -0.07438 -0.05650 -0.12535 -3.11482 D46 -0.43056 0.00356 0.10960 0.02933 0.13285 -0.29772 D47 1.93446 0.00229 0.06001 0.01644 0.06839 2.00285 D48 -2.40092 0.00122 0.07420 0.01788 0.08315 -2.31776 D49 0.25804 -0.00105 0.01074 0.00276 0.00962 0.26766 D50 2.27444 -0.00207 -0.00635 -0.00896 -0.01719 2.25725 D51 -1.90632 -0.00115 -0.00494 -0.00123 -0.00781 -1.91412 D52 -0.44717 -0.00042 0.03524 0.01641 0.05184 -0.39533 D53 1.56923 -0.00144 0.01815 0.00469 0.02503 1.59426 D54 -2.61153 -0.00053 0.01957 0.01241 0.03441 -2.57711 D55 1.40652 0.00418 0.05986 0.06064 0.11604 1.52257 D56 -2.86027 0.00316 0.04277 0.04893 0.08924 -2.77103 D57 -0.75783 0.00407 0.04419 0.05665 0.09862 -0.65921 D58 -2.87154 0.00077 0.03917 0.06632 0.10318 -2.76836 D59 -0.85514 -0.00025 0.02208 0.05461 0.07638 -0.77877 D60 1.24729 0.00066 0.02350 0.06233 0.08576 1.33304 D61 0.24041 -0.00231 -0.06579 -0.02764 -0.08790 0.15252 D62 -2.00680 0.00184 -0.01261 0.00956 0.00562 -2.00118 D63 1.98184 0.00056 -0.00075 -0.00612 -0.00309 1.97875 D64 1.70689 -0.00513 -0.10134 -0.04129 -0.14517 1.56172 D65 -0.54033 -0.00098 -0.04816 -0.00410 -0.05165 -0.59198 D66 -2.83487 -0.00226 -0.03630 -0.01978 -0.06036 -2.89523 D67 -0.16436 -0.00674 -0.09364 -0.10004 -0.19399 -0.35835 D68 -2.41157 -0.00259 -0.04046 -0.06285 -0.10047 -2.51204 D69 1.57707 -0.00387 -0.02860 -0.07852 -0.10918 1.46789 D70 -2.16241 -0.00546 -0.08364 -0.07852 -0.16255 -2.32496 D71 1.87356 -0.00131 -0.03046 -0.04133 -0.06903 1.80453 D72 -0.42098 -0.00259 -0.01860 -0.05701 -0.07774 -0.49873 D73 -0.79211 0.00131 -0.01342 0.04178 0.03110 -0.76101 D74 1.23477 -0.00381 0.00419 -0.03667 -0.03521 1.19956 D75 -2.75454 -0.00117 -0.03240 -0.01464 -0.04602 -2.80056 D76 -2.85785 0.00094 0.00882 0.03861 0.04961 -2.80824 D77 -0.83097 -0.00418 0.02643 -0.03985 -0.01670 -0.84767 D78 1.46290 -0.00154 -0.01016 -0.01781 -0.02751 1.43540 D79 1.36679 0.00158 0.00477 0.03943 0.04598 1.41277 D80 -2.88952 -0.00355 0.02238 -0.03903 -0.02033 -2.90985 D81 -0.59564 -0.00090 -0.01421 -0.01699 -0.03114 -0.62678 D82 -0.91185 -0.00059 -0.04827 0.00331 -0.04235 -0.95420 D83 2.34202 0.00119 -0.05619 0.00647 -0.04743 2.29460 D84 3.12324 -0.00398 -0.01838 -0.02889 -0.04907 3.07417 D85 0.09392 -0.00220 -0.02631 -0.02573 -0.05414 0.03978 D86 0.95443 -0.00529 0.06771 -0.04790 0.02033 0.97476 D87 -1.97652 -0.00482 0.05335 -0.04327 0.01120 -1.96532 D88 -0.14603 0.00077 0.03372 0.00666 0.04041 -0.10562 D89 -3.07697 0.00124 0.01936 0.01129 0.03128 -3.04569 D90 2.88155 -0.00084 0.04072 0.00459 0.04533 2.92689 D91 -0.04939 -0.00037 0.02636 0.00922 0.03621 -0.01319 D92 -1.65341 0.00175 0.01713 0.02415 0.04616 -1.60724 D93 0.94197 -0.00378 0.01327 -0.01687 -0.00530 0.93667 D94 -3.03198 -0.00242 -0.00151 -0.00789 -0.00889 -3.04087 D95 1.28158 0.00167 0.02967 0.02188 0.05587 1.33745 D96 -2.40623 -0.00385 0.02581 -0.01915 0.00440 -2.40183 D97 -0.09700 -0.00249 0.01104 -0.01017 0.00081 -0.09618 Item Value Threshold Converged? Maximum Force 0.031753 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.329903 0.001800 NO RMS Displacement 0.059486 0.001200 NO Predicted change in Energy=-3.750464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352116 1.258728 0.218535 2 6 0 0.732958 0.097761 0.931020 3 6 0 -0.696869 0.313553 0.975764 4 6 0 -0.909609 1.630194 0.319873 5 8 0 0.306075 2.098306 -0.185994 6 1 0 1.335867 -0.472452 1.618991 7 1 0 -1.326231 0.142768 1.831637 8 8 0 -1.916102 2.278849 0.234719 9 8 0 2.495897 1.478976 -0.072613 10 6 0 -0.927971 -0.699543 -1.535690 11 6 0 0.496247 -1.360967 -1.652638 12 6 0 1.059474 -1.424097 -0.196464 13 6 0 0.282239 -2.404512 0.597229 14 6 0 -1.036403 -2.171361 0.593985 15 6 0 -1.435082 -0.907429 -0.080299 16 1 0 0.410079 -2.405911 -1.983485 17 1 0 1.151260 -0.839575 -2.353868 18 1 0 -0.726687 0.375886 -1.592027 19 1 0 -1.657019 -0.858848 -2.333723 20 1 0 0.760764 -3.170980 1.205231 21 1 0 -1.744347 -2.738607 1.192328 22 1 0 -2.498616 -0.702475 0.024235 23 1 0 2.143207 -1.539995 -0.166142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496274 0.000000 3 C 2.380145 1.446712 0.000000 4 C 2.294266 2.328063 1.486268 0.000000 5 O 1.400977 2.330693 2.353916 1.397468 0.000000 6 H 2.226775 1.077936 2.272347 3.339310 3.305637 7 H 3.319791 2.247977 1.076003 2.161352 3.249521 8 O 3.423763 3.501357 2.428593 1.200430 2.268847 9 O 1.200630 2.454177 3.556833 3.431382 2.278540 10 C 3.480076 3.078805 2.717936 2.978443 3.342531 11 C 3.331156 2.976442 3.337071 3.848931 3.762151 12 C 2.730461 1.921948 2.734646 3.670502 3.602089 13 C 3.835020 2.564359 2.913730 4.216193 4.570490 14 C 4.196605 2.897093 2.536895 3.813532 4.543200 15 C 3.542600 2.594913 1.775113 2.622173 3.475233 16 H 4.377888 3.855769 4.168689 4.830856 4.850748 17 H 3.325730 3.441520 3.978911 4.182802 3.747687 18 H 2.894644 2.928085 2.568720 2.293928 2.451582 19 H 4.478062 4.157600 3.639934 3.714232 4.148643 20 H 4.576634 3.280340 3.784087 5.159968 5.468786 21 H 5.149276 3.774958 3.234160 4.532591 5.431365 22 H 4.325761 3.450465 2.276843 2.837902 3.969239 23 H 2.933710 2.423800 3.578494 4.427865 4.075866 6 7 8 9 10 6 H 0.000000 7 H 2.740526 0.000000 8 O 4.478970 2.731472 0.000000 9 O 2.831124 4.474403 4.494439 0.000000 10 C 3.889543 3.493850 3.602994 4.313864 0.000000 11 C 3.492560 4.209848 4.757079 3.815804 1.574661 12 C 2.068308 3.501407 4.769883 3.241371 2.503686 13 C 2.426311 3.255699 5.186327 4.520006 2.986783 14 C 3.092668 2.640260 4.550528 5.123130 2.591046 15 C 3.279474 2.184093 3.237743 4.598651 1.555166 16 H 4.192037 4.905679 5.681419 4.805665 2.214179 17 H 3.994054 4.961997 5.082721 3.519639 2.238800 18 H 3.909532 3.483572 2.893609 3.729675 1.095554 19 H 4.972989 4.296845 4.063146 5.274917 1.092586 20 H 2.789981 3.965962 6.148832 5.125003 4.058629 21 H 3.847755 2.980915 5.110907 6.112917 3.502332 22 H 4.159257 2.314222 3.044982 5.450988 2.213662 23 H 2.231175 4.342788 5.587687 3.040941 3.466144 11 12 13 14 15 11 C 0.000000 12 C 1.562578 0.000000 13 C 2.489314 1.481640 0.000000 14 C 2.837793 2.361338 1.339100 0.000000 15 C 2.531398 2.550148 2.376867 1.486986 0.000000 16 H 1.099451 2.139887 2.583878 2.964907 3.045026 17 H 1.092070 2.237070 3.451551 3.905043 3.444254 18 H 2.125065 2.894461 3.679863 3.370910 2.105717 19 H 2.313559 3.502387 3.839307 3.267924 2.264848 20 H 3.393158 2.259552 1.089093 2.145383 3.405582 21 H 3.874530 3.393832 2.138414 1.086723 2.251319 22 H 3.494957 3.637232 3.310349 2.149490 1.088135 23 H 2.225803 1.090334 2.189367 3.329615 3.634785 16 17 18 19 20 16 H 0.000000 17 H 1.771988 0.000000 18 H 3.030490 2.363140 0.000000 19 H 2.605564 2.808417 1.714701 0.000000 20 H 3.297911 4.272601 4.755777 4.869889 0.000000 21 H 3.852016 4.956447 4.299806 3.996768 2.542183 22 H 3.923409 4.358414 2.629619 2.508527 4.255799 23 H 2.656366 2.502138 3.733636 4.427650 2.540063 21 22 23 21 H 0.000000 22 H 2.465603 0.000000 23 H 4.288961 4.720615 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.372096 1.250226 -0.226507 2 6 0 0.225303 0.665172 -0.989011 3 6 0 0.329067 -0.775847 -0.913683 4 6 0 1.568577 -1.033786 -0.135174 5 8 0 2.090863 0.179516 0.320933 6 1 0 -0.238808 1.253501 -1.763876 7 1 0 0.176700 -1.455179 -1.734094 8 8 0 2.126015 -2.075782 0.075868 9 8 0 1.659305 2.393721 0.000305 10 6 0 -0.894447 -0.736712 1.512972 11 6 0 -1.447173 0.737186 1.472054 12 6 0 -1.349902 1.189258 -0.020534 13 6 0 -2.323496 0.427433 -0.837231 14 6 0 -2.197393 -0.900607 -0.720632 15 6 0 -1.026562 -1.338110 0.084894 16 1 0 -2.518518 0.754176 1.718476 17 1 0 -0.932155 1.404201 2.166649 18 1 0 0.185803 -0.611559 1.645772 19 1 0 -1.174005 -1.388132 2.344384 20 1 0 -2.998870 0.912752 -1.540409 21 1 0 -2.770329 -1.608913 -1.313096 22 1 0 -0.899589 -2.418755 0.073874 23 1 0 -1.376116 2.272991 -0.137434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309192 0.8735646 0.6725315 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6649090563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686249409 A.U. after 14 cycles Convg = 0.4562D-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 -0.001259121 -0.005186884 0.003051395 2 6 0.044150561 -0.043314375 -0.041465567 3 6 -0.036973362 -0.033730960 -0.034951290 4 6 -0.001408138 0.018574841 0.010036884 5 8 -0.000693526 0.001226528 -0.000785970 6 1 -0.001463117 0.020059615 0.020778304 7 1 0.005192477 0.007196085 0.014589035 8 8 0.000704393 -0.002586789 -0.004415345 9 8 -0.003047704 0.001256098 0.001906400 10 6 0.027736875 0.018074892 0.016023073 11 6 -0.018324739 0.002281475 0.013366929 12 6 -0.001148935 0.010240988 0.004694906 13 6 0.007096403 -0.002443452 -0.004848305 14 6 -0.004977553 0.001555590 -0.001245039 15 6 -0.010510900 0.013808443 0.013545194 16 1 0.001552723 0.002287471 -0.001264509 17 1 -0.000174752 0.003426674 0.001707487 18 1 -0.003270787 0.000139635 -0.007935324 19 1 0.000826468 -0.014500365 0.002798398 20 1 0.000086847 -0.000373688 -0.002413550 21 1 -0.000994716 -0.000113394 -0.001040285 22 1 -0.003075063 0.000945813 -0.003350380 23 1 -0.000024333 0.001175759 0.001217559 ------------------------------------------------------------------- Cartesian Forces: Max 0.044150561 RMS 0.014178557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027872765 RMS 0.004231979 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.00D-02 DEPred=-3.75D-02 R= 8.00D-01 SS= 1.41D+00 RLast= 1.14D+00 DXNew= 5.0454D+00 3.4175D+00 Trust test= 8.00D-01 RLast= 1.14D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00422 0.00588 0.00596 0.00792 Eigenvalues --- 0.00946 0.01019 0.01177 0.01279 0.01409 Eigenvalues --- 0.01650 0.01812 0.02077 0.02254 0.02970 Eigenvalues --- 0.03355 0.03587 0.03652 0.03799 0.04075 Eigenvalues --- 0.04675 0.04783 0.05560 0.06253 0.06722 Eigenvalues --- 0.06772 0.07023 0.07692 0.07861 0.08617 Eigenvalues --- 0.08924 0.10875 0.11609 0.12374 0.13886 Eigenvalues --- 0.14800 0.16598 0.18384 0.20402 0.22825 Eigenvalues --- 0.23252 0.23855 0.25118 0.27088 0.28047 Eigenvalues --- 0.30215 0.31741 0.31923 0.32334 0.33575 Eigenvalues --- 0.35243 0.35683 0.35784 0.35960 0.37375 Eigenvalues --- 0.38530 0.41024 0.49334 0.54423 0.92306 Eigenvalues --- 0.985021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73304268D-02 EMin= 1.46536981D-03 Quartic linear search produced a step of 0.42426. Iteration 1 RMS(Cart)= 0.04220164 RMS(Int)= 0.00960696 Iteration 2 RMS(Cart)= 0.00678392 RMS(Int)= 0.00416510 Iteration 3 RMS(Cart)= 0.00005581 RMS(Int)= 0.00416459 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00416459 Iteration 1 RMS(Cart)= 0.00032284 RMS(Int)= 0.00029054 Iteration 2 RMS(Cart)= 0.00017466 RMS(Int)= 0.00032442 Iteration 3 RMS(Cart)= 0.00009523 RMS(Int)= 0.00036611 Iteration 4 RMS(Cart)= 0.00005233 RMS(Int)= 0.00039369 Iteration 5 RMS(Cart)= 0.00002898 RMS(Int)= 0.00041001 Iteration 6 RMS(Cart)= 0.00001617 RMS(Int)= 0.00041935 Iteration 7 RMS(Cart)= 0.00000909 RMS(Int)= 0.00042464 Iteration 8 RMS(Cart)= 0.00000514 RMS(Int)= 0.00042762 Iteration 9 RMS(Cart)= 0.00000292 RMS(Int)= 0.00042930 Iteration 10 RMS(Cart)= 0.00000167 RMS(Int)= 0.00043025 Iteration 11 RMS(Cart)= 0.00000096 RMS(Int)= 0.00043079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82755 -0.00508 -0.00423 -0.03485 -0.03765 2.78989 R2 2.64746 0.00496 -0.00317 0.02778 0.02178 2.66924 R3 2.26886 -0.00314 0.00157 0.00188 0.00345 2.27231 R4 2.73389 0.02787 -0.01930 0.12542 0.10307 2.83696 R5 2.03700 -0.00013 -0.02206 0.01405 -0.00953 2.02747 R6 3.63196 -0.01739 0.00000 0.00000 0.00000 3.63195 R7 2.80864 0.00894 -0.00277 0.01913 0.01678 2.82542 R8 2.03335 0.00950 -0.01246 0.06532 0.05348 2.08684 R9 5.13615 -0.01406 0.05654 -0.09926 -0.03981 5.09635 R10 3.35448 -0.01172 0.00000 0.00000 0.00001 3.35449 R11 4.85418 -0.00237 0.14589 0.00060 0.14877 5.00295 R12 2.64083 0.00144 0.00383 -0.02077 -0.01972 2.62111 R13 2.26848 -0.00167 0.00276 0.00321 0.00597 2.27445 R14 3.90854 -0.00283 0.08148 0.20421 0.29168 4.20021 R15 4.58506 0.00579 0.08450 0.20217 0.28880 4.87386 R16 4.12734 -0.00163 0.15188 0.04517 0.19616 4.32350 R17 2.97568 -0.01364 0.04246 -0.06548 -0.02031 2.95537 R18 2.93884 0.00165 0.03852 -0.01330 0.02266 2.96150 R19 2.07030 -0.00279 0.00237 0.00686 0.00515 2.07545 R20 2.06469 -0.00048 0.00020 0.00427 0.00447 2.06916 R21 2.95285 -0.00752 0.00591 -0.05292 -0.04942 2.90343 R22 2.07766 -0.00191 0.00187 0.00478 0.00665 2.08432 R23 2.06371 0.00043 -0.00134 0.00199 0.00065 2.06437 R24 2.79989 -0.00454 0.05642 -0.11062 -0.05957 2.74032 R25 2.06043 -0.00012 -0.00013 0.00048 0.00035 2.06078 R26 2.53053 0.00986 -0.00666 0.03921 0.03620 2.56674 R27 2.05809 -0.00104 0.00011 -0.00297 -0.00286 2.05523 R28 2.81000 -0.00075 0.00128 -0.01267 -0.00788 2.80212 R29 2.05361 0.00014 0.00024 0.00087 0.00112 2.05473 R30 2.05628 0.00286 0.00033 0.00725 0.00758 2.06386 A1 1.86870 0.00390 -0.01494 0.01439 0.00119 1.86988 A2 2.28103 -0.00075 0.00946 0.00859 0.01708 2.29811 A3 2.13098 -0.00292 0.00529 -0.02142 -0.01704 2.11395 A4 1.88385 -0.00445 0.02040 -0.01853 -0.00246 1.88139 A5 2.07477 0.00223 0.01252 -0.04172 -0.05187 2.02289 A6 2.22933 -0.00012 -0.06139 -0.00360 -0.07442 2.15491 A7 1.83377 -0.00145 -0.01083 -0.01639 -0.02584 1.80793 A8 2.18831 -0.00113 -0.04480 0.00524 -0.05120 2.13710 A9 1.57065 -0.00164 -0.01000 -0.00779 -0.01864 1.55202 A10 1.55497 -0.00128 -0.00288 0.00019 -0.00516 1.54981 A11 1.99095 -0.00130 -0.00153 -0.03289 -0.04193 1.94902 A12 1.48093 0.00125 -0.00795 0.03450 0.02415 1.50508 A13 1.08795 0.00057 -0.00695 0.02161 0.01740 1.10535 A14 2.24733 0.00477 0.09417 0.02642 0.12384 2.37117 A15 2.48519 0.00397 0.07891 0.01145 0.09002 2.57521 A16 1.90919 -0.00313 0.00230 0.00309 0.00515 1.91434 A17 2.25235 0.00248 0.00089 -0.01611 -0.01606 2.23628 A18 2.12081 0.00074 -0.00303 0.01544 0.01149 2.13230 A19 1.92225 0.00502 0.00175 0.01275 0.01127 1.93351 A20 1.16847 -0.00741 -0.03203 -0.08769 -0.12436 1.04411 A21 1.48025 -0.00606 -0.01543 -0.11810 -0.13964 1.34061 A22 0.93871 -0.00454 -0.06362 -0.01561 -0.08030 0.85841 A23 1.71964 -0.00099 -0.01623 0.02316 0.00749 1.72713 A24 0.66455 0.00023 -0.01291 0.02852 0.01444 0.67899 A25 2.47511 0.00264 0.00066 0.04834 0.04553 2.52064 A26 1.88418 0.00088 -0.00716 0.04684 0.04164 1.92583 A27 1.81557 -0.00076 0.01245 0.02328 0.03141 1.84698 A28 2.08062 -0.00189 0.01231 -0.07634 -0.06731 2.01331 A29 1.81239 0.00434 0.02199 0.04854 0.06488 1.87727 A30 2.03362 -0.00009 -0.01706 -0.01993 -0.03434 1.99927 A31 1.80099 -0.00175 -0.01639 -0.00154 -0.01733 1.78366 A32 1.84811 0.00832 0.00048 0.01307 0.01199 1.86009 A33 1.92909 -0.00062 -0.00357 -0.00157 -0.00448 1.92461 A34 1.97103 -0.00415 0.00255 -0.00848 -0.00589 1.96514 A35 1.84448 -0.00290 -0.00842 0.00906 0.00159 1.84607 A36 1.98393 -0.00246 0.00433 0.00032 0.00473 1.98866 A37 1.88341 0.00183 0.00371 -0.01102 -0.00762 1.87579 A38 2.58216 -0.00087 -0.01877 -0.03420 -0.05752 2.52464 A39 1.46226 -0.00238 0.01909 -0.02168 0.00154 1.46380 A40 1.91438 -0.00446 0.00173 -0.01102 -0.00754 1.90684 A41 1.96977 0.00323 0.00573 0.02519 0.03137 2.00115 A42 2.02213 0.00075 -0.00794 -0.00132 -0.00928 2.01285 A43 1.86502 0.00190 -0.03663 0.03138 -0.00986 1.85516 A44 1.70572 0.00141 0.02940 0.00668 0.04043 1.74615 A45 1.98237 -0.00046 -0.00415 0.04811 0.04423 2.02660 A46 2.13442 0.00107 0.00156 -0.01650 -0.01763 2.11679 A47 2.16103 -0.00052 0.00279 -0.02591 -0.02240 2.13863 A48 1.99666 0.00150 0.00832 -0.01145 -0.00344 1.99322 A49 2.15230 0.00066 -0.00235 0.00861 0.00654 2.15884 A50 2.11611 -0.00188 -0.00515 0.00559 0.00016 2.11627 A51 2.40194 -0.00012 -0.00491 -0.03462 -0.04459 2.35735 A52 1.56919 0.00364 -0.01989 0.03626 0.01552 1.58471 A53 1.44451 0.00161 0.02928 0.04032 0.06964 1.51414 A54 2.03819 -0.00612 0.00481 -0.05333 -0.05008 1.98811 A55 1.96431 0.00047 -0.00708 -0.00010 -0.00551 1.95880 A56 1.95907 0.00366 0.00413 0.04907 0.05388 2.01295 D1 -0.03941 0.00098 -0.03213 -0.03291 -0.06523 -0.10465 D2 -2.76090 0.00599 0.05608 0.09856 0.15859 -2.60231 D3 -3.10496 -0.00253 -0.02903 -0.05591 -0.08659 3.09163 D4 0.45673 0.00248 0.05918 0.07556 0.13724 0.59397 D5 0.09710 0.00051 0.03386 0.04538 0.07944 0.17655 D6 -3.11253 0.00373 0.03138 0.06737 0.09978 -3.01276 D7 -0.02865 -0.00143 0.01836 0.01113 0.03064 0.00199 D8 -2.38794 0.00380 0.10233 0.08044 0.17083 -2.21711 D9 1.44904 -0.00054 0.00739 0.04518 0.05158 1.50062 D10 1.03561 -0.00098 0.01191 0.03660 0.05138 1.08699 D11 2.64441 -0.00644 -0.06452 -0.14806 -0.20494 2.43947 D12 0.28513 -0.00121 0.01945 -0.07875 -0.06476 0.22037 D13 -2.16108 -0.00555 -0.07550 -0.11401 -0.18401 -2.34509 D14 -2.57451 -0.00599 -0.07097 -0.12259 -0.18421 -2.75872 D15 -1.80045 -0.00628 -0.03441 -0.12768 -0.15862 -1.95907 D16 -2.39596 -0.00438 -0.03068 -0.08849 -0.12341 -2.51937 D17 1.85395 0.00079 0.05712 0.03984 0.08349 1.93744 D18 1.25844 0.00270 0.06086 0.07903 0.11870 1.37714 D19 0.08852 0.00131 0.00112 0.01559 0.01625 0.10477 D20 -3.00877 -0.00116 -0.00286 -0.04833 -0.05247 -3.06124 D21 2.54923 -0.00314 -0.08793 -0.02599 -0.11220 2.43703 D22 -0.54806 -0.00560 -0.09191 -0.08991 -0.18092 -0.72898 D23 -1.45787 0.00253 0.01290 0.01274 0.02712 -1.43075 D24 1.72803 0.00007 0.00892 -0.05118 -0.04160 1.68642 D25 -1.32196 0.00178 0.00097 -0.00178 0.00199 -1.31996 D26 1.86394 -0.00068 -0.00301 -0.06570 -0.06673 1.79721 D27 -2.03169 -0.00208 -0.06487 -0.03549 -0.08772 -2.11941 D28 1.95122 0.00359 0.02946 0.03102 0.05678 2.00800 D29 0.14560 -0.00011 -0.01328 -0.00515 -0.02146 0.12415 D30 0.63656 0.00375 0.02710 0.03441 0.07941 0.71597 D31 0.24739 -0.00068 0.00964 0.00159 0.00912 0.25652 D32 2.13767 0.00198 0.02108 0.04101 0.06333 2.20100 D33 -3.04353 -0.00326 -0.04642 -0.05264 -0.10528 3.13437 D34 2.08227 -0.00202 -0.00034 -0.01499 -0.01598 2.06629 D35 -2.31064 0.00065 0.01110 0.02443 0.03822 -2.27242 D36 -1.20866 -0.00459 -0.05640 -0.06921 -0.13039 -1.33904 D37 -2.16011 -0.00119 0.01329 -0.02076 -0.00398 -2.16409 D38 -0.26983 0.00147 0.02473 0.01866 0.05022 -0.21961 D39 0.83215 -0.00377 -0.04277 -0.07499 -0.11838 0.71376 D40 -0.11806 -0.00107 -0.02284 -0.03904 -0.06146 -0.17952 D41 2.98318 0.00124 -0.01909 0.01827 0.00158 2.98477 D42 0.10026 -0.00407 -0.04111 0.05039 0.00880 0.10906 D43 2.26823 -0.00249 -0.00936 0.03070 0.02279 2.29102 D44 -0.86503 -0.00372 -0.04943 -0.06676 -0.11489 -0.97993 D45 -3.11482 -0.00464 -0.05318 -0.05407 -0.10568 3.06268 D46 -0.29772 0.00245 0.05636 0.03346 0.08602 -0.21170 D47 2.00285 -0.00318 0.02902 -0.04190 -0.01534 1.98751 D48 -2.31776 -0.00007 0.03528 0.00044 0.03497 -2.28279 D49 0.26766 -0.00085 0.00408 0.01229 0.01592 0.28358 D50 2.25725 -0.00007 -0.00729 0.02915 0.02206 2.27931 D51 -1.91412 -0.00103 -0.00331 0.00799 0.00515 -1.90898 D52 -0.39533 -0.00061 0.02199 -0.01781 0.00562 -0.38971 D53 1.59426 0.00016 0.01062 -0.00094 0.01176 1.60602 D54 -2.57711 -0.00080 0.01460 -0.02211 -0.00515 -2.58226 D55 1.52257 0.00424 0.04923 0.06456 0.11358 1.63614 D56 -2.77103 0.00502 0.03786 0.08142 0.11972 -2.65131 D57 -0.65921 0.00406 0.04184 0.06025 0.10280 -0.55641 D58 -2.76836 0.00050 0.04378 0.03945 0.07898 -2.68938 D59 -0.77877 0.00128 0.03240 0.05631 0.08512 -0.69365 D60 1.33304 0.00032 0.03638 0.03515 0.06821 1.40125 D61 0.15252 -0.00065 -0.03729 -0.01621 -0.04864 0.10387 D62 -2.00118 0.00233 0.00239 0.04530 0.04956 -1.95162 D63 1.97875 0.00250 -0.00131 0.02531 0.02487 2.00363 D64 1.56172 -0.00339 -0.06159 -0.02440 -0.08331 1.47841 D65 -0.59198 -0.00042 -0.02191 0.03711 0.01490 -0.57708 D66 -2.89523 -0.00025 -0.02561 0.01712 -0.00979 -2.90502 D67 -0.35835 -0.00476 -0.08230 -0.08933 -0.17008 -0.52842 D68 -2.51204 -0.00178 -0.04263 -0.02782 -0.07187 -2.58391 D69 1.46789 -0.00162 -0.04632 -0.04782 -0.09656 1.37133 D70 -2.32496 -0.00539 -0.06896 -0.10922 -0.17288 -2.49784 D71 1.80453 -0.00241 -0.02929 -0.04772 -0.07467 1.72985 D72 -0.49873 -0.00224 -0.03298 -0.06771 -0.09936 -0.59809 D73 -0.76101 0.00060 0.01320 -0.05351 -0.03795 -0.79896 D74 1.19956 0.00079 -0.01494 -0.02048 -0.03646 1.16310 D75 -2.80056 0.00066 -0.01952 -0.01076 -0.02932 -2.82988 D76 -2.80824 -0.00120 0.02105 -0.06199 -0.03919 -2.84743 D77 -0.84767 -0.00100 -0.00709 -0.02896 -0.03770 -0.88537 D78 1.43540 -0.00113 -0.01167 -0.01924 -0.03056 1.40484 D79 1.41277 -0.00020 0.01951 -0.05455 -0.03350 1.37927 D80 -2.90985 -0.00001 -0.00863 -0.02152 -0.03201 -2.94186 D81 -0.62678 -0.00014 -0.01321 -0.01180 -0.02487 -0.65165 D82 -0.95420 0.00217 -0.01797 0.03912 0.02154 -0.93267 D83 2.29460 0.00128 -0.02012 -0.01627 -0.03510 2.25950 D84 3.07417 0.00109 -0.02082 0.01500 -0.00759 3.06657 D85 0.03978 0.00020 -0.02297 -0.04039 -0.06423 -0.02445 D86 0.97476 -0.00154 0.00862 0.00451 0.00993 0.98468 D87 -1.96532 -0.00283 0.00475 -0.01106 -0.00878 -1.97409 D88 -0.10562 0.00063 0.01714 -0.03260 -0.01549 -0.12111 D89 -3.04569 -0.00066 0.01327 -0.04817 -0.03419 -3.07989 D90 2.92689 0.00165 0.01923 0.02453 0.04233 2.96922 D91 -0.01319 0.00036 0.01536 0.00895 0.02363 0.01044 D92 -1.60724 -0.00049 0.01959 0.02473 0.04562 -1.56162 D93 0.93667 -0.00191 -0.00225 -0.02866 -0.03182 0.90484 D94 -3.04087 -0.00352 -0.00377 -0.03102 -0.03545 -3.07632 D95 1.33745 0.00109 0.02370 0.04039 0.06465 1.40210 D96 -2.40183 -0.00034 0.00187 -0.01301 -0.01280 -2.41463 D97 -0.09618 -0.00195 0.00035 -0.01536 -0.01643 -0.11261 Item Value Threshold Converged? Maximum Force 0.024676 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.235699 0.001800 NO RMS Displacement 0.045632 0.001200 NO Predicted change in Energy=-2.262185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377330 1.272280 0.241135 2 6 0 0.785249 0.088133 0.894466 3 6 0 -0.698848 0.300832 0.971827 4 6 0 -0.895415 1.639657 0.335926 5 8 0 0.307887 2.089737 -0.186903 6 1 0 1.362582 -0.347725 1.686813 7 1 0 -1.261577 0.212142 1.917852 8 8 0 -1.914593 2.271829 0.234644 9 8 0 2.518758 1.568714 0.006248 10 6 0 -0.923025 -0.715920 -1.515957 11 6 0 0.492922 -1.368060 -1.640978 12 6 0 1.062608 -1.455296 -0.216737 13 6 0 0.274237 -2.394861 0.556904 14 6 0 -1.065887 -2.174784 0.579218 15 6 0 -1.484506 -0.906689 -0.065326 16 1 0 0.404226 -2.409675 -1.992716 17 1 0 1.138489 -0.837944 -2.344961 18 1 0 -0.772032 0.360399 -1.673936 19 1 0 -1.628427 -0.970122 -2.313898 20 1 0 0.744893 -3.196057 1.122059 21 1 0 -1.764939 -2.768194 1.163550 22 1 0 -2.551007 -0.680094 -0.001934 23 1 0 2.142322 -1.600032 -0.166691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476349 0.000000 3 C 2.405855 1.501256 0.000000 4 C 2.304197 2.354533 1.495146 0.000000 5 O 1.412501 2.324576 2.357192 1.387033 0.000000 6 H 2.171318 1.072893 2.276253 3.297444 3.250295 7 H 3.301378 2.291766 1.104306 2.162027 3.227782 8 O 3.440334 3.534550 2.430289 1.203588 2.269423 9 O 1.202456 2.446651 3.590662 3.430787 2.279632 10 C 3.511687 3.061837 2.696870 2.996494 3.339647 11 C 3.360941 2.938440 3.321485 3.857718 3.755653 12 C 2.783589 1.921946 2.756701 3.703785 3.624604 13 C 3.842454 2.557409 2.895827 4.206453 4.545988 14 C 4.238616 2.940558 2.533285 3.825992 4.545365 15 C 3.609977 2.657567 1.775120 2.644221 3.493712 16 H 4.415180 3.836671 4.165589 4.848580 4.849222 17 H 3.346339 3.387667 3.959003 4.178807 3.730742 18 H 3.019732 3.015949 2.647445 2.385638 2.523510 19 H 4.537745 4.152028 3.643546 3.790754 4.199542 20 H 4.598047 3.292314 3.786184 5.166502 5.462964 21 H 5.200974 3.838551 3.254570 4.568389 5.451589 22 H 4.393482 3.538971 2.311043 2.869909 3.984904 23 H 3.000285 2.411971 3.603020 4.469458 4.120674 6 7 8 9 10 6 H 0.000000 7 H 2.693147 0.000000 8 O 4.439678 2.738965 0.000000 9 O 2.798889 4.448083 4.494567 0.000000 10 C 3.951873 3.573088 3.602008 4.402559 0.000000 11 C 3.587699 4.270898 4.750040 3.929631 1.563912 12 C 2.222656 3.569125 4.791549 3.363737 2.485435 13 C 2.579138 3.317735 5.164574 4.588139 2.923873 14 C 3.234560 2.743657 4.539979 5.214571 2.557039 15 C 3.389446 2.287897 3.221480 4.707320 1.567158 16 H 4.325392 4.994132 5.679308 4.928963 2.204019 17 H 4.067645 5.003456 5.064224 3.636665 2.225304 18 H 4.043842 3.628026 2.932864 3.887460 1.098280 19 H 5.033806 4.409085 4.133667 5.387755 1.094952 20 H 2.968751 4.034232 6.144766 5.205254 3.986496 21 H 3.989218 3.115244 5.127094 6.204689 3.478563 22 H 4.275339 2.478769 3.029001 5.546145 2.223483 23 H 2.368912 4.383585 5.622360 3.195710 3.463888 11 12 13 14 15 11 C 0.000000 12 C 1.536429 0.000000 13 C 2.435740 1.450115 0.000000 14 C 2.830187 2.383632 1.358258 0.000000 15 C 2.570168 2.609921 2.386421 1.482816 0.000000 16 H 1.102972 2.120944 2.552974 2.971741 3.088868 17 H 1.092416 2.217255 3.404665 3.898364 3.475855 18 H 2.142140 2.964133 3.696321 3.404439 2.168123 19 H 2.260817 3.446033 3.727132 3.183988 2.254066 20 H 3.322564 2.218911 1.087581 2.148627 3.409004 21 H 3.863119 3.409387 2.160008 1.087314 2.248106 22 H 3.524949 3.702067 3.351825 2.185730 1.092149 23 H 2.224376 1.090520 2.155246 3.343550 3.693897 16 17 18 19 20 16 H 0.000000 17 H 1.770186 0.000000 18 H 3.026303 2.352954 0.000000 19 H 2.511403 2.770245 1.706824 0.000000 20 H 3.230522 4.211394 4.771481 4.732149 0.000000 21 H 3.846534 4.946252 4.338811 3.917185 2.546379 22 H 3.960816 4.373452 2.653860 2.506082 4.296090 23 H 2.647804 2.516608 3.822111 4.384726 2.482132 21 22 23 21 H 0.000000 22 H 2.517224 0.000000 23 H 4.289619 4.785475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.437165 1.220268 -0.202948 2 6 0 0.256970 0.724247 -0.938278 3 6 0 0.298082 -0.776238 -0.913296 4 6 0 1.539095 -1.080729 -0.137002 5 8 0 2.078389 0.095673 0.362099 6 1 0 -0.031623 1.293948 -1.800400 7 1 0 0.231507 -1.386134 -1.831494 8 8 0 2.033511 -2.155971 0.082157 9 8 0 1.843992 2.333812 -0.001921 10 6 0 -0.964991 -0.720522 1.468857 11 6 0 -1.453042 0.765179 1.450993 12 6 0 -1.339157 1.246482 -0.003652 13 6 0 -2.289707 0.520328 -0.823401 14 6 0 -2.229312 -0.834643 -0.750809 15 6 0 -1.085407 -1.350723 0.039056 16 1 0 -2.525978 0.818005 1.701127 17 1 0 -0.917746 1.391455 2.168355 18 1 0 0.102259 -0.682096 1.725218 19 1 0 -1.374295 -1.338848 2.274501 20 1 0 -2.973256 1.040443 -1.490540 21 1 0 -2.844659 -1.498950 -1.352721 22 1 0 -0.982237 -2.437846 0.056632 23 1 0 -1.349287 2.330017 -0.126463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268594 0.8656097 0.6619936 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.5783780373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704174711 A.U. after 13 cycles Convg = 0.9148D-08 -V/T = 2.0096 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 -0.001335938 0.007431994 -0.007586647 2 6 0.004616729 -0.045321820 -0.031028871 3 6 -0.018030426 -0.026780414 -0.019899776 4 6 -0.007567584 0.008260524 0.002519475 5 8 0.003947261 0.005212192 0.000205601 6 1 0.001086465 0.007273664 0.014292200 7 1 0.011844273 0.001805766 -0.004921520 8 8 0.005272296 -0.001412820 -0.002053879 9 8 -0.006891191 -0.002764784 0.002674967 10 6 0.012682284 0.015331588 0.004652414 11 6 -0.015435630 0.002158782 0.006064408 12 6 0.009725674 0.029362862 0.013500888 13 6 -0.020977901 -0.016549276 0.009078666 14 6 0.011193066 -0.001111814 -0.000112124 15 6 0.009319375 0.023128776 0.009716620 16 1 0.001550233 0.004343060 -0.000504182 17 1 -0.000227479 0.003561407 0.001406997 18 1 -0.002486915 -0.001059184 -0.000081215 19 1 0.000091864 -0.011738156 0.004562701 20 1 -0.000135964 -0.000757499 -0.000253321 21 1 0.000942648 -0.000446737 -0.000736078 22 1 0.001020079 -0.000652703 -0.000549198 23 1 -0.000203221 0.000724593 -0.000948126 ------------------------------------------------------------------- Cartesian Forces: Max 0.045321820 RMS 0.011402498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020269223 RMS 0.003769306 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.79D-02 DEPred=-2.26D-02 R= 7.92D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0454D+00 3.0063D+00 Trust test= 7.92D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00444 0.00505 0.00588 0.00797 Eigenvalues --- 0.00935 0.00979 0.01186 0.01263 0.01494 Eigenvalues --- 0.01613 0.01832 0.02083 0.02185 0.02861 Eigenvalues --- 0.03238 0.03407 0.03642 0.03782 0.03974 Eigenvalues --- 0.04737 0.04780 0.05570 0.06078 0.06442 Eigenvalues --- 0.06796 0.06975 0.07625 0.08308 0.08759 Eigenvalues --- 0.08886 0.10705 0.11115 0.12092 0.14264 Eigenvalues --- 0.14776 0.16300 0.18324 0.20388 0.21056 Eigenvalues --- 0.22914 0.23458 0.23825 0.26912 0.27821 Eigenvalues --- 0.30259 0.31267 0.32059 0.32335 0.33555 Eigenvalues --- 0.35251 0.35693 0.35784 0.35965 0.37569 Eigenvalues --- 0.40059 0.40543 0.50770 0.56116 0.92303 Eigenvalues --- 0.981421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45577925D-02 EMin= 2.33411371D-03 Quartic linear search produced a step of 0.33677. Iteration 1 RMS(Cart)= 0.04519851 RMS(Int)= 0.00414572 Iteration 2 RMS(Cart)= 0.00264652 RMS(Int)= 0.00297617 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00297615 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00297615 Iteration 1 RMS(Cart)= 0.00021120 RMS(Int)= 0.00019370 Iteration 2 RMS(Cart)= 0.00011665 RMS(Int)= 0.00021616 Iteration 3 RMS(Cart)= 0.00006489 RMS(Int)= 0.00024474 Iteration 4 RMS(Cart)= 0.00003633 RMS(Int)= 0.00026428 Iteration 5 RMS(Cart)= 0.00002046 RMS(Int)= 0.00027616 Iteration 6 RMS(Cart)= 0.00001158 RMS(Int)= 0.00028314 Iteration 7 RMS(Cart)= 0.00000659 RMS(Int)= 0.00028718 Iteration 8 RMS(Cart)= 0.00000376 RMS(Int)= 0.00028950 Iteration 9 RMS(Cart)= 0.00000215 RMS(Int)= 0.00029084 Iteration 10 RMS(Cart)= 0.00000123 RMS(Int)= 0.00029160 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00029204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78989 0.00561 -0.01268 0.03817 0.02653 2.81642 R2 2.66924 -0.00120 0.00733 -0.02970 -0.02348 2.64576 R3 2.27231 -0.00775 0.00116 -0.00615 -0.00499 2.26732 R4 2.83696 -0.00086 0.03471 -0.03690 -0.00442 2.83255 R5 2.02747 0.01172 -0.00321 0.03750 0.03208 2.05955 R6 3.63195 -0.02027 0.00000 0.00000 0.00000 3.63195 R7 2.82542 0.00869 0.00565 0.04930 0.05477 2.88018 R8 2.08684 -0.00533 0.01801 -0.02979 -0.01010 2.07673 R9 5.09635 -0.01133 -0.01341 -0.04125 -0.05479 5.04155 R10 3.35449 -0.01302 0.00000 0.00000 0.00000 3.35449 R11 5.00295 -0.00486 0.05010 0.02727 0.07693 5.07988 R12 2.62111 0.00196 -0.00664 0.02830 0.02015 2.64126 R13 2.27445 -0.00503 0.00201 -0.01227 -0.01026 2.26419 R14 4.20021 -0.00888 0.09823 -0.00976 0.09379 4.29400 R15 4.87386 0.00212 0.09726 -0.03966 0.05803 4.93190 R16 4.32350 -0.00764 0.06606 0.07606 0.13960 4.46310 R17 2.95537 -0.01195 -0.00684 -0.03452 -0.04044 2.91492 R18 2.96150 -0.00366 0.00763 -0.02732 -0.02121 2.94028 R19 2.07545 -0.00420 0.00174 -0.00276 -0.00280 2.07265 R20 2.06916 -0.00066 0.00151 0.00905 0.01055 2.07971 R21 2.90343 0.00080 -0.01664 -0.00034 -0.01696 2.88647 R22 2.08432 -0.00407 0.00224 -0.01225 -0.01001 2.07430 R23 2.06437 0.00069 0.00022 0.00395 0.00417 2.06854 R24 2.74032 0.01370 -0.02006 0.07210 0.05172 2.79204 R25 2.06078 -0.00034 0.00012 -0.00343 -0.00331 2.05747 R26 2.56674 -0.01215 0.01219 -0.02724 -0.01229 2.55444 R27 2.05523 0.00037 -0.00096 -0.00142 -0.00238 2.05285 R28 2.80212 0.00546 -0.00265 0.01635 0.01538 2.81750 R29 2.05473 -0.00076 0.00038 -0.00095 -0.00058 2.05415 R30 2.06386 -0.00116 0.00255 -0.00541 -0.00286 2.06100 A1 1.86988 0.00539 0.00040 0.03011 0.03195 1.90183 A2 2.29811 -0.00423 0.00575 -0.03622 -0.03143 2.26668 A3 2.11395 -0.00103 -0.00574 0.00718 0.00051 2.11446 A4 1.88139 -0.00390 -0.00083 -0.02280 -0.02624 1.85515 A5 2.02289 0.00262 -0.01747 0.03092 0.00242 2.02531 A6 2.15491 -0.00193 -0.02506 -0.04866 -0.08017 2.07474 A7 1.80793 0.00155 -0.00870 0.02454 0.01762 1.82555 A8 2.13710 -0.00279 -0.01724 -0.06120 -0.07975 2.05735 A9 1.55202 -0.00145 -0.00628 -0.02580 -0.03215 1.51987 A10 1.54981 -0.00037 -0.00174 0.01095 0.00777 1.55758 A11 1.94902 -0.00091 -0.01412 -0.01071 -0.03108 1.91794 A12 1.50508 -0.00100 0.00813 0.03137 0.03808 1.54316 A13 1.10535 -0.00095 0.00586 0.02389 0.03201 1.13736 A14 2.37117 0.00508 0.04171 0.06681 0.10802 2.47919 A15 2.57521 0.00386 0.03031 0.05157 0.08099 2.65619 A16 1.91434 -0.00031 0.00174 -0.02102 -0.01980 1.89455 A17 2.23628 0.00310 -0.00541 0.03771 0.03212 2.26840 A18 2.13230 -0.00280 0.00387 -0.01574 -0.01207 2.12023 A19 1.93351 -0.00258 0.00379 -0.00398 -0.00140 1.93211 A20 1.04411 -0.00603 -0.04188 0.00465 -0.03958 1.00453 A21 1.34061 -0.00278 -0.04703 0.02594 -0.02326 1.31735 A22 0.85841 -0.00366 -0.02704 -0.03619 -0.06326 0.79515 A23 1.72713 -0.00234 0.00252 -0.00912 -0.00802 1.71910 A24 0.67899 -0.00166 0.00486 0.00926 0.01393 0.69293 A25 2.52064 0.00093 0.01533 0.05094 0.06109 2.58173 A26 1.92583 -0.00229 0.01402 -0.00135 0.01219 1.93801 A27 1.84698 0.00030 0.01058 0.04725 0.05509 1.90207 A28 2.01331 0.00090 -0.02267 -0.05994 -0.08354 1.92977 A29 1.87727 0.00112 0.02185 0.01450 0.03191 1.90918 A30 1.99927 0.00124 -0.01157 -0.00676 -0.01597 1.98330 A31 1.78366 -0.00113 -0.00584 0.01979 0.01136 1.79502 A32 1.86009 0.00495 0.00404 0.05183 0.05706 1.91715 A33 1.92461 0.00004 -0.00151 -0.00306 -0.00607 1.91855 A34 1.96514 -0.00329 -0.00198 -0.02424 -0.02569 1.93945 A35 1.84607 -0.00276 0.00054 -0.01139 -0.00982 1.83626 A36 1.98866 -0.00025 0.00159 -0.01304 -0.01320 1.97546 A37 1.87579 0.00127 -0.00257 0.00023 -0.00251 1.87328 A38 2.52464 0.00003 -0.01937 -0.07763 -0.09989 2.42475 A39 1.46380 -0.00055 0.00052 0.04093 0.04434 1.50814 A40 1.90684 -0.00192 -0.00254 0.01895 0.01261 1.91945 A41 2.00115 0.00090 0.01057 0.01867 0.03005 2.03120 A42 2.01285 0.00111 -0.00313 0.02902 0.02557 2.03842 A43 1.85516 -0.00077 -0.00332 -0.05067 -0.05711 1.79804 A44 1.74615 0.00215 0.01362 0.04000 0.05598 1.80213 A45 2.02660 -0.00530 0.01489 -0.03480 -0.01982 2.00678 A46 2.11679 0.00307 -0.00594 0.01275 0.00563 2.12242 A47 2.13863 0.00214 -0.00754 0.02246 0.01513 2.15376 A48 1.99322 0.00411 -0.00116 0.05634 0.05531 2.04853 A49 2.15884 -0.00300 0.00220 -0.02666 -0.02470 2.13414 A50 2.11627 -0.00096 0.00005 -0.02753 -0.02768 2.08859 A51 2.35735 0.00037 -0.01502 -0.03008 -0.04759 2.30976 A52 1.58471 -0.00076 0.00523 -0.01314 -0.00834 1.57637 A53 1.51414 0.00123 0.02345 0.03859 0.06181 1.57595 A54 1.98811 0.00082 -0.01686 0.00493 -0.01375 1.97436 A55 1.95880 -0.00045 -0.00186 0.01795 0.01705 1.97584 A56 2.01295 -0.00154 0.01815 -0.02450 -0.00537 2.00757 D1 -0.10465 0.00074 -0.02197 0.02146 -0.00047 -0.10512 D2 -2.60231 0.00561 0.05341 0.09206 0.14713 -2.45518 D3 3.09163 -0.00228 -0.02916 -0.00289 -0.03242 3.05921 D4 0.59397 0.00259 0.04622 0.06771 0.11518 0.70916 D5 0.17655 -0.00077 0.02675 -0.03331 -0.00653 0.17002 D6 -3.01276 0.00172 0.03360 -0.01382 0.02079 -2.99196 D7 0.00199 -0.00068 0.01032 -0.00459 0.00608 0.00807 D8 -2.21711 0.00128 0.05753 0.03460 0.08932 -2.12779 D9 1.50062 -0.00212 0.01737 0.02052 0.03637 1.53699 D10 1.08699 -0.00201 0.01730 0.01965 0.03908 1.12607 D11 2.43947 -0.00402 -0.06902 -0.04440 -0.10805 2.33142 D12 0.22037 -0.00206 -0.02181 -0.00520 -0.02481 0.19556 D13 -2.34509 -0.00546 -0.06197 -0.01928 -0.07776 -2.42286 D14 -2.75872 -0.00535 -0.06204 -0.02016 -0.07505 -2.83377 D15 -1.95907 -0.00199 -0.05342 -0.01424 -0.06494 -2.02401 D16 -2.51937 -0.00500 -0.04156 -0.02562 -0.06724 -2.58661 D17 1.93744 0.00409 0.02812 0.05086 0.07450 2.01194 D18 1.37714 0.00108 0.03998 0.03949 0.07220 1.44934 D19 0.10477 0.00005 0.00547 -0.01854 -0.01343 0.09135 D20 -3.06124 -0.00043 -0.01767 0.02569 0.00725 -3.05399 D21 2.43703 -0.00299 -0.03779 -0.08604 -0.12129 2.31574 D22 -0.72898 -0.00348 -0.06093 -0.04180 -0.10061 -0.82960 D23 -1.43075 0.00191 0.00913 0.00224 0.01116 -1.41959 D24 1.68642 0.00143 -0.01401 0.04648 0.03183 1.71826 D25 -1.31996 0.00163 0.00067 -0.02555 -0.02350 -1.34346 D26 1.79721 0.00114 -0.02247 0.01869 -0.00282 1.79439 D27 -2.11941 0.00012 -0.02954 0.03249 0.00846 -2.11096 D28 2.00800 0.00126 0.01912 0.06193 0.07610 2.08410 D29 0.12415 0.00016 -0.00723 -0.02611 -0.03997 0.08418 D30 0.71597 0.00455 0.02674 0.03561 0.07220 0.78817 D31 0.25652 -0.00125 0.00307 -0.03185 -0.02877 0.22775 D32 2.20100 -0.00147 0.02133 -0.02540 -0.00364 2.19736 D33 3.13437 -0.00442 -0.03546 -0.15305 -0.19916 2.93521 D34 2.06629 0.00044 -0.00538 -0.00649 -0.01109 2.05520 D35 -2.27242 0.00022 0.01287 -0.00004 0.01404 -2.25838 D36 -1.33904 -0.00273 -0.04391 -0.12769 -0.18148 -1.52052 D37 -2.16409 0.00030 -0.00134 0.04379 0.05135 -2.11274 D38 -0.21961 0.00008 0.01691 0.05025 0.07648 -0.14314 D39 0.71376 -0.00287 -0.03987 -0.07741 -0.11904 0.59472 D40 -0.17952 0.00092 -0.02070 0.03597 0.01569 -0.16383 D41 2.98477 0.00128 0.00053 -0.00604 -0.00364 2.98112 D42 0.10906 -0.00304 0.00296 -0.08589 -0.07997 0.02909 D43 2.29102 -0.00218 0.00767 -0.04900 -0.04062 2.25040 D44 -0.97993 0.00138 -0.03869 -0.00340 -0.04334 -1.02327 D45 3.06268 -0.00181 -0.03559 -0.02630 -0.06151 3.00117 D46 -0.21170 0.00098 0.02897 0.06599 0.09145 -0.12025 D47 1.98751 0.00163 -0.00517 0.03504 0.02916 2.01667 D48 -2.28279 0.00012 0.01178 0.01080 0.02390 -2.25889 D49 0.28358 0.00046 0.00536 0.04997 0.05495 0.33853 D50 2.27931 -0.00009 0.00743 0.06308 0.07174 2.35105 D51 -1.90898 -0.00063 0.00173 0.04507 0.04796 -1.86101 D52 -0.38971 0.00271 0.00189 0.04324 0.04577 -0.34394 D53 1.60602 0.00216 0.00396 0.05635 0.06255 1.66857 D54 -2.58226 0.00162 -0.00174 0.03834 0.03878 -2.54349 D55 1.63614 0.00305 0.03825 0.08569 0.12408 1.76022 D56 -2.65131 0.00250 0.04032 0.09879 0.14086 -2.51045 D57 -0.55641 0.00196 0.03462 0.08078 0.11709 -0.43932 D58 -2.68938 0.00231 0.02660 0.10943 0.12723 -2.56215 D59 -0.69365 0.00176 0.02867 0.12253 0.14401 -0.54963 D60 1.40125 0.00122 0.02297 0.10452 0.12024 1.52149 D61 0.10387 -0.00063 -0.01638 -0.03711 -0.04862 0.05526 D62 -1.95162 -0.00081 0.01669 0.01010 0.02752 -1.92410 D63 2.00363 0.00110 0.00838 0.02338 0.03205 2.03568 D64 1.47841 -0.00261 -0.02806 -0.04512 -0.06952 1.40889 D65 -0.57708 -0.00279 0.00502 0.00209 0.00661 -0.57047 D66 -2.90502 -0.00088 -0.00330 0.01537 0.01114 -2.89388 D67 -0.52842 -0.00238 -0.05728 -0.10859 -0.16264 -0.69106 D68 -2.58391 -0.00257 -0.02420 -0.06138 -0.08650 -2.67041 D69 1.37133 -0.00066 -0.03252 -0.04811 -0.08197 1.28936 D70 -2.49784 -0.00237 -0.05822 -0.13829 -0.18790 -2.68574 D71 1.72985 -0.00255 -0.02515 -0.09108 -0.11176 1.61809 D72 -0.59809 -0.00064 -0.03346 -0.07780 -0.10723 -0.70532 D73 -0.79896 0.00094 -0.01278 0.03867 0.02402 -0.77494 D74 1.16310 -0.00015 -0.01228 -0.06151 -0.07502 1.08808 D75 -2.82988 0.00044 -0.00987 0.01268 0.00311 -2.82676 D76 -2.84743 -0.00012 -0.01320 0.02319 0.00835 -2.83908 D77 -0.88537 -0.00120 -0.01270 -0.07699 -0.09069 -0.97606 D78 1.40484 -0.00062 -0.01029 -0.00281 -0.01255 1.39229 D79 1.37927 0.00025 -0.01128 0.03755 0.02473 1.40400 D80 -2.94186 -0.00083 -0.01078 -0.06263 -0.07431 -3.01617 D81 -0.65165 -0.00025 -0.00838 0.01155 0.00383 -0.64782 D82 -0.93267 0.00034 0.00725 0.05617 0.06465 -0.86802 D83 2.25950 0.00225 -0.01182 0.04671 0.03638 2.29588 D84 3.06657 -0.00012 -0.00256 -0.01298 -0.01622 3.05036 D85 -0.02445 0.00179 -0.02163 -0.02245 -0.04448 -0.06893 D86 0.98468 -0.00171 0.00334 -0.00790 -0.00493 0.97975 D87 -1.97409 -0.00262 -0.00296 -0.01883 -0.02171 -1.99580 D88 -0.12111 0.00371 -0.00522 0.00765 0.00216 -0.11895 D89 -3.07989 0.00280 -0.01152 -0.00328 -0.01462 -3.09450 D90 2.96922 0.00180 0.01426 0.01691 0.03066 2.99988 D91 0.01044 0.00089 0.00796 0.00598 0.01389 0.02433 D92 -1.56162 0.00045 0.01536 0.02116 0.03733 -1.52429 D93 0.90484 0.00084 -0.01072 -0.02273 -0.03304 0.87180 D94 -3.07632 -0.00057 -0.01194 -0.01562 -0.02705 -3.10338 D95 1.40210 0.00108 0.02177 0.03160 0.05368 1.45578 D96 -2.41463 0.00147 -0.00431 -0.01230 -0.01669 -2.43131 D97 -0.11261 0.00006 -0.00553 -0.00519 -0.01070 -0.12331 Item Value Threshold Converged? Maximum Force 0.011723 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.249341 0.001800 NO RMS Displacement 0.045034 0.001200 NO Predicted change in Energy=-1.107029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353887 1.273548 0.211900 2 6 0 0.769388 0.057443 0.844912 3 6 0 -0.705081 0.305629 0.950299 4 6 0 -0.905919 1.689570 0.344215 5 8 0 0.315338 2.129549 -0.173962 6 1 0 1.300779 -0.332578 1.712851 7 1 0 -1.163028 0.264548 1.948451 8 8 0 -1.895001 2.361904 0.271673 9 8 0 2.500943 1.554782 0.000412 10 6 0 -0.914851 -0.718540 -1.504213 11 6 0 0.493791 -1.337401 -1.614111 12 6 0 1.095078 -1.508687 -0.220472 13 6 0 0.270471 -2.442604 0.573745 14 6 0 -1.054286 -2.173813 0.576317 15 6 0 -1.498141 -0.907820 -0.074223 16 1 0 0.425182 -2.352974 -2.024958 17 1 0 1.129008 -0.754880 -2.288920 18 1 0 -0.852923 0.352259 -1.733384 19 1 0 -1.568956 -1.102067 -2.301853 20 1 0 0.714723 -3.265787 1.126107 21 1 0 -1.764101 -2.758504 1.155874 22 1 0 -2.569345 -0.710872 -0.017467 23 1 0 2.174289 -1.644433 -0.172588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490387 0.000000 3 C 2.391955 1.498920 0.000000 4 C 2.301587 2.391901 1.524128 0.000000 5 O 1.400076 2.353272 2.373163 1.397697 0.000000 6 H 2.198935 1.089867 2.238810 3.291165 3.254724 7 H 3.220023 2.234932 1.098959 2.161103 3.188798 8 O 3.426859 3.569049 2.470771 1.198156 2.266754 9 O 1.199816 2.439977 3.569490 3.426818 2.266635 10 C 3.472842 2.992858 2.667874 3.035747 3.375580 11 C 3.300173 2.840483 3.273078 3.867400 3.758407 12 C 2.827501 1.921947 2.811231 3.814670 3.721145 13 C 3.887738 2.563725 2.940456 4.302493 4.633105 14 C 4.220947 2.894206 2.531686 3.873191 4.577959 15 C 3.601985 2.630253 1.775119 2.696712 3.538964 16 H 4.360928 3.763607 4.147025 4.871034 4.850903 17 H 3.227878 3.257315 3.870543 4.129124 3.668111 18 H 3.082680 3.060461 2.688157 2.471361 2.637307 19 H 4.528302 4.088331 3.647517 3.903144 4.303700 20 H 4.674384 3.335554 3.847306 5.271945 5.564112 21 H 5.183665 3.800634 3.248491 4.602242 5.475910 22 H 4.402531 3.532865 2.333522 2.942774 4.051404 23 H 3.055406 2.430111 3.654366 4.568407 4.206976 6 7 8 9 10 6 H 0.000000 7 H 2.546059 0.000000 8 O 4.421565 2.783212 0.000000 9 O 2.816908 4.345601 4.477650 0.000000 10 C 3.925236 3.598463 3.688305 4.370301 0.000000 11 C 3.567853 4.243011 4.790341 3.872992 1.542510 12 C 2.272286 3.598282 4.915715 3.377882 2.512396 13 C 2.609848 3.357589 5.278618 4.613330 2.948778 14 C 3.198153 2.800032 4.623022 5.183988 2.542806 15 C 3.370236 2.361770 3.311832 4.697090 1.555932 16 H 4.338188 5.016154 5.734791 4.866360 2.176749 17 H 4.027656 4.924223 5.041389 3.529559 2.189622 18 H 4.121161 3.695912 3.024045 3.962389 1.096798 19 H 4.994531 4.483023 4.327636 5.378044 1.100535 20 H 3.048187 4.082336 6.261918 5.262666 4.007812 21 H 3.948269 3.182500 5.197838 6.174960 3.458141 22 H 4.256168 2.606530 3.159160 5.553497 2.224370 23 H 2.457409 4.390979 5.727759 3.220498 3.489024 11 12 13 14 15 11 C 0.000000 12 C 1.527454 0.000000 13 C 2.461313 1.477484 0.000000 14 C 2.809644 2.386845 1.351753 0.000000 15 C 2.554131 2.665936 2.429694 1.490955 0.000000 16 H 1.097675 2.101844 2.604846 2.997925 3.097257 17 H 1.094622 2.201784 3.432252 3.871657 3.439503 18 H 2.163982 3.089779 3.794222 3.428747 2.181037 19 H 2.187075 3.405079 3.667369 3.114063 2.237204 20 H 3.358017 2.246185 1.086321 2.150365 3.449285 21 H 3.845833 3.410466 2.139661 1.087009 2.238058 22 H 3.510643 3.755758 3.378311 2.188191 1.090636 23 H 2.235248 1.088768 2.195134 3.356307 3.746868 16 17 18 19 20 16 H 0.000000 17 H 1.766055 0.000000 18 H 3.006136 2.337185 0.000000 19 H 2.370237 2.720242 1.717826 0.000000 20 H 3.293368 4.258955 4.870777 4.652718 0.000000 21 H 3.882667 4.924550 4.342224 3.838976 2.530374 22 H 3.961528 4.340421 2.649665 2.524328 4.315143 23 H 2.644368 2.522455 3.948023 4.340486 2.538844 21 22 23 21 H 0.000000 22 H 2.493580 0.000000 23 H 4.303125 4.837113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.381357 1.249497 -0.190354 2 6 0 0.183140 0.716273 -0.898310 3 6 0 0.317482 -0.776568 -0.886541 4 6 0 1.620005 -1.039129 -0.139907 5 8 0 2.110685 0.178471 0.339927 6 1 0 -0.082093 1.213471 -1.831185 7 1 0 0.328793 -1.299118 -1.853250 8 8 0 2.199304 -2.068997 0.058489 9 8 0 1.735960 2.383821 -0.025657 10 6 0 -0.937173 -0.734560 1.467525 11 6 0 -1.445250 0.721364 1.429061 12 6 0 -1.440322 1.234445 -0.009632 13 6 0 -2.363735 0.429572 -0.835736 14 6 0 -2.205859 -0.908702 -0.729285 15 6 0 -1.044424 -1.400858 0.065574 16 1 0 -2.495857 0.759387 1.744766 17 1 0 -0.875467 1.356240 2.114976 18 1 0 0.110109 -0.738424 1.793333 19 1 0 -1.443495 -1.299826 2.264577 20 1 0 -3.094469 0.895294 -1.490889 21 1 0 -2.792512 -1.610910 -1.316082 22 1 0 -0.932091 -2.485284 0.095387 23 1 0 -1.481835 2.314814 -0.138074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379619 0.8500397 0.6517717 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.0544233995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712379244 A.U. after 14 cycles Convg = 0.4673D-08 -V/T = 2.0097 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 0.002719606 -0.001169373 -0.000093996 2 6 0.013385819 -0.037705511 -0.019853334 3 6 -0.019819585 -0.019702837 -0.025712591 4 6 0.006346000 -0.003626248 0.002221820 5 8 -0.002374285 0.001504572 0.001447409 6 1 -0.000544106 0.011427393 0.001815479 7 1 0.002399672 -0.003224353 -0.005679073 8 8 0.000059505 -0.002570716 -0.000655991 9 8 -0.000128150 -0.000012459 -0.001027482 10 6 -0.001849733 0.006954700 -0.002883404 11 6 0.001045483 -0.000953322 0.000515096 12 6 -0.011162277 0.036367017 0.027969844 13 6 -0.007620841 -0.001910053 -0.006873857 14 6 -0.000595071 -0.004121745 0.003159309 15 6 0.018174359 0.023089731 0.018139689 16 1 0.000472948 0.001351831 -0.003013100 17 1 0.000998438 0.001098557 0.002027817 18 1 -0.000380918 -0.000052899 0.001903026 19 1 -0.001054627 -0.005235717 0.007833775 20 1 -0.000428497 -0.000458816 0.000454987 21 1 -0.000001427 -0.000813185 -0.000219460 22 1 0.000512166 -0.000344576 -0.000353628 23 1 -0.000154481 0.000108009 -0.001122336 ------------------------------------------------------------------- Cartesian Forces: Max 0.037705511 RMS 0.010383844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023032390 RMS 0.003201559 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -8.20D-03 DEPred=-1.11D-02 R= 7.41D-01 SS= 1.41D+00 RLast= 8.15D-01 DXNew= 5.0454D+00 2.4459D+00 Trust test= 7.41D-01 RLast= 8.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00434 0.00528 0.00585 0.00912 Eigenvalues --- 0.00933 0.01025 0.01199 0.01293 0.01476 Eigenvalues --- 0.01575 0.01779 0.02004 0.02140 0.02607 Eigenvalues --- 0.03155 0.03468 0.03587 0.03791 0.03877 Eigenvalues --- 0.04726 0.04776 0.05858 0.06193 0.06710 Eigenvalues --- 0.06852 0.06954 0.07642 0.08517 0.08778 Eigenvalues --- 0.09415 0.10923 0.11194 0.12218 0.14137 Eigenvalues --- 0.14791 0.16165 0.18252 0.19674 0.21015 Eigenvalues --- 0.23138 0.23470 0.23730 0.26811 0.27956 Eigenvalues --- 0.30219 0.31384 0.31939 0.32426 0.33552 Eigenvalues --- 0.35227 0.35695 0.35798 0.35969 0.37117 Eigenvalues --- 0.39462 0.40115 0.49939 0.54453 0.92361 Eigenvalues --- 0.975741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.69789879D-03 EMin= 2.29568649D-03 Quartic linear search produced a step of 0.05494. Iteration 1 RMS(Cart)= 0.03034425 RMS(Int)= 0.00126884 Iteration 2 RMS(Cart)= 0.00094988 RMS(Int)= 0.00054877 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00054876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054876 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00002928 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00003704 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00004009 Iteration 5 RMS(Cart)= 0.00000317 RMS(Int)= 0.00004196 Iteration 6 RMS(Cart)= 0.00000182 RMS(Int)= 0.00004308 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004373 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 -0.00021 0.00146 0.00680 0.00824 2.82466 R2 2.64576 0.00180 -0.00129 0.00233 0.00051 2.64627 R3 2.26732 0.00005 -0.00027 -0.00229 -0.00256 2.26476 R4 2.83255 0.00323 -0.00024 0.01499 0.01550 2.84805 R5 2.05955 -0.00220 0.00176 -0.01154 -0.00941 2.05014 R6 3.63195 -0.02303 0.00000 0.00000 0.00000 3.63195 R7 2.88018 -0.00649 0.00301 -0.02629 -0.02296 2.85723 R8 2.07673 0.00073 -0.00056 -0.03666 -0.03706 2.03968 R9 5.04155 -0.01031 -0.00301 -0.03914 -0.04219 4.99937 R10 3.35449 -0.01415 0.00000 0.00000 0.00000 3.35449 R11 5.07988 -0.00403 0.00423 0.00638 0.01146 5.09134 R12 2.64126 -0.00002 0.00111 -0.00979 -0.00907 2.63220 R13 2.26419 -0.00145 -0.00056 0.00159 0.00102 2.26521 R14 4.29400 -0.00925 0.00515 0.10098 0.10590 4.39990 R15 4.93190 0.00057 0.00319 0.13022 0.13351 5.06541 R16 4.46310 -0.01053 0.00767 -0.00297 0.00448 4.46757 R17 2.91492 -0.00406 -0.00222 0.00024 -0.00166 2.91326 R18 2.94028 -0.00136 -0.00117 -0.00120 -0.00237 2.93792 R19 2.07265 -0.00280 -0.00015 0.00689 0.00591 2.07856 R20 2.07971 -0.00322 0.00058 -0.01142 -0.01084 2.06887 R21 2.88647 0.00086 -0.00093 0.00543 0.00418 2.89065 R22 2.07430 -0.00015 -0.00055 -0.00216 -0.00271 2.07159 R23 2.06854 -0.00009 0.00023 0.00107 0.00130 2.06984 R24 2.79204 0.00267 0.00284 -0.02498 -0.02257 2.76948 R25 2.05747 -0.00021 -0.00018 -0.00006 -0.00024 2.05723 R26 2.55444 -0.00617 -0.00068 -0.02109 -0.02211 2.53233 R27 2.05285 0.00041 -0.00013 0.00252 0.00239 2.05524 R28 2.81750 -0.00083 0.00084 -0.00938 -0.00868 2.80882 R29 2.05415 0.00032 -0.00003 -0.00011 -0.00014 2.05401 R30 2.06100 -0.00058 -0.00016 -0.00309 -0.00325 2.05775 A1 1.90183 -0.00260 0.00176 -0.00115 0.00064 1.90248 A2 2.26668 0.00181 -0.00173 0.00140 -0.00040 2.26628 A3 2.11446 0.00080 0.00003 -0.00002 -0.00007 2.11439 A4 1.85515 0.00141 -0.00144 -0.00423 -0.00594 1.84921 A5 2.02531 -0.00159 0.00013 -0.03241 -0.03361 1.99170 A6 2.07474 -0.00188 -0.00440 0.01235 0.00862 2.08336 A7 1.82555 -0.00132 0.00097 -0.00212 -0.00183 1.82372 A8 2.05735 -0.00273 -0.00438 -0.05454 -0.05913 1.99822 A9 1.51987 0.00221 -0.00177 0.03528 0.03392 1.55379 A10 1.55758 0.00162 0.00043 0.03759 0.03809 1.59566 A11 1.91794 0.00190 -0.00171 -0.00256 -0.00560 1.91234 A12 1.54316 -0.00287 0.00209 0.00480 0.00687 1.55003 A13 1.13736 -0.00288 0.00176 0.00100 0.00329 1.14065 A14 2.47919 0.00194 0.00593 0.02580 0.03169 2.51088 A15 2.65619 0.00163 0.00445 0.02208 0.02602 2.68222 A16 1.89455 0.00239 -0.00109 0.01355 0.01285 1.90740 A17 2.26840 -0.00289 0.00176 -0.01673 -0.01548 2.25292 A18 2.12023 0.00050 -0.00066 0.00306 0.00187 2.12210 A19 1.93211 0.00007 -0.00008 -0.00130 -0.00161 1.93050 A20 1.00453 -0.00733 -0.00217 -0.04353 -0.04617 0.95835 A21 1.31735 -0.00516 -0.00128 -0.06028 -0.06120 1.25615 A22 0.79515 -0.00227 -0.00348 -0.00446 -0.00820 0.78695 A23 1.71910 -0.00223 -0.00044 -0.01984 -0.02097 1.69813 A24 0.69293 -0.00212 0.00077 0.01137 0.01208 0.70501 A25 2.58173 -0.00273 0.00336 -0.03661 -0.03416 2.54756 A26 1.93801 -0.00143 0.00067 0.00084 0.00150 1.93952 A27 1.90207 -0.00204 0.00303 -0.00409 -0.00111 1.90096 A28 1.92977 0.00420 -0.00459 0.03449 0.02803 1.95780 A29 1.90918 0.00124 0.00175 0.01650 0.01777 1.92695 A30 1.98330 -0.00119 -0.00088 -0.06686 -0.06738 1.91591 A31 1.79502 -0.00082 0.00062 0.02231 0.02414 1.81916 A32 1.91715 -0.00111 0.00313 -0.00201 -0.00016 1.91700 A33 1.91855 0.00000 -0.00033 0.00114 0.00103 1.91957 A34 1.93945 0.00088 -0.00141 0.00962 0.00840 1.94785 A35 1.83626 0.00170 -0.00054 0.02527 0.02468 1.86093 A36 1.97546 -0.00091 -0.00073 -0.02321 -0.02304 1.95241 A37 1.87328 -0.00050 -0.00014 -0.00983 -0.01004 1.86324 A38 2.42475 0.00463 -0.00549 -0.02169 -0.02814 2.39661 A39 1.50814 -0.00263 0.00244 -0.00581 -0.00360 1.50454 A40 1.91945 -0.00268 0.00069 0.01890 0.02008 1.93953 A41 2.03120 -0.00122 0.00165 -0.01192 -0.01052 2.02068 A42 2.03842 0.00072 0.00140 -0.00243 -0.00140 2.03702 A43 1.79804 0.00236 -0.00314 0.02362 0.02040 1.81845 A44 1.80213 -0.00039 0.00308 -0.01355 -0.01028 1.79185 A45 2.00678 0.00030 -0.00109 0.02919 0.02773 2.03451 A46 2.12242 0.00182 0.00031 -0.01709 -0.01652 2.10590 A47 2.15376 -0.00218 0.00083 -0.01202 -0.01112 2.14264 A48 2.04853 -0.00250 0.00304 -0.02161 -0.01875 2.02978 A49 2.13414 0.00048 -0.00136 0.01027 0.00899 2.14313 A50 2.08859 0.00198 -0.00152 0.01257 0.01111 2.09970 A51 2.30976 0.00246 -0.00261 -0.02999 -0.03284 2.27692 A52 1.57637 -0.00112 -0.00046 -0.01724 -0.01765 1.55872 A53 1.57595 0.00038 0.00340 0.02437 0.02796 1.60391 A54 1.97436 0.00093 -0.00076 0.01995 0.01925 1.99361 A55 1.97584 -0.00151 0.00094 -0.00142 -0.00065 1.97519 A56 2.00757 -0.00123 -0.00030 0.00005 -0.00043 2.00714 D1 -0.10512 0.00063 -0.00003 0.03738 0.03738 -0.06774 D2 -2.45518 0.00336 0.00808 0.05284 0.05958 -2.39559 D3 3.05921 -0.00027 -0.00178 0.02596 0.02466 3.08388 D4 0.70916 0.00247 0.00633 0.04143 0.04687 0.75602 D5 0.17002 -0.00021 -0.00036 -0.03362 -0.03406 0.13596 D6 -2.99196 0.00061 0.00114 -0.02336 -0.02266 -3.01463 D7 0.00807 -0.00078 0.00033 -0.02666 -0.02640 -0.01833 D8 -2.12779 -0.00046 0.00491 0.01345 0.01751 -2.11028 D9 1.53699 -0.00309 0.00200 -0.01229 -0.01037 1.52662 D10 1.12607 -0.00312 0.00215 -0.01419 -0.01192 1.11415 D11 2.33142 -0.00339 -0.00594 -0.06716 -0.07339 2.25803 D12 0.19556 -0.00307 -0.00136 -0.02705 -0.02948 0.16608 D13 -2.42286 -0.00569 -0.00427 -0.05279 -0.05736 -2.48021 D14 -2.83377 -0.00573 -0.00412 -0.05469 -0.05891 -2.89268 D15 -2.02401 -0.00163 -0.00357 -0.04331 -0.04627 -2.07028 D16 -2.58661 -0.00277 -0.00369 -0.03808 -0.04192 -2.62852 D17 2.01194 -0.00007 0.00409 -0.01426 -0.01011 2.00183 D18 1.44934 -0.00121 0.00397 -0.00903 -0.00576 1.44358 D19 0.09135 0.00095 -0.00074 0.00880 0.00818 0.09953 D20 -3.05399 0.00071 0.00040 -0.03091 -0.03020 -3.08419 D21 2.31574 -0.00210 -0.00666 -0.06087 -0.06751 2.24823 D22 -0.82960 -0.00234 -0.00553 -0.10057 -0.10589 -0.93548 D23 -1.41959 -0.00064 0.00061 -0.02904 -0.02874 -1.44833 D24 1.71826 -0.00088 0.00175 -0.06874 -0.06712 1.65114 D25 -1.34346 -0.00063 -0.00129 -0.03579 -0.03736 -1.38082 D26 1.79439 -0.00088 -0.00016 -0.07549 -0.07574 1.71865 D27 -2.11096 -0.00266 0.00046 -0.02850 -0.02746 -2.13842 D28 2.08410 -0.00049 0.00418 0.01554 0.01889 2.10300 D29 0.08418 0.00006 -0.00220 -0.01495 -0.01812 0.06606 D30 0.78817 0.00241 0.00397 0.02167 0.02734 0.81551 D31 0.22775 -0.00043 -0.00158 -0.01177 -0.01300 0.21475 D32 2.19736 0.00078 -0.00020 0.01033 0.01092 2.20827 D33 2.93521 -0.00216 -0.01094 -0.08626 -0.09575 2.83946 D34 2.05520 -0.00167 -0.00061 -0.01566 -0.01627 2.03893 D35 -2.25838 -0.00046 0.00077 0.00644 0.00765 -2.25073 D36 -1.52052 -0.00340 -0.00997 -0.09015 -0.09902 -1.61954 D37 -2.11274 -0.00108 0.00282 0.00607 0.00930 -2.10344 D38 -0.14314 0.00013 0.00420 0.02818 0.03322 -0.10992 D39 0.59472 -0.00280 -0.00654 -0.06841 -0.07344 0.52128 D40 -0.16383 -0.00080 0.00086 0.01441 0.01525 -0.14858 D41 2.98112 -0.00058 -0.00020 0.05014 0.05027 3.03139 D42 0.02909 0.00002 -0.00439 0.07180 0.06607 0.09516 D43 2.25040 -0.00207 -0.00223 0.02601 0.02314 2.27354 D44 -1.02327 -0.00421 -0.00238 -0.02461 -0.02735 -1.05062 D45 3.00117 -0.00270 -0.00338 -0.01592 -0.01960 2.98157 D46 -0.12025 0.00014 0.00502 0.02959 0.03308 -0.08717 D47 2.01667 0.00174 0.00160 0.02277 0.02440 2.04107 D48 -2.25889 0.00051 0.00131 0.02289 0.02377 -2.23512 D49 0.33853 -0.00226 0.00302 0.03634 0.03932 0.37785 D50 2.35105 -0.00084 0.00394 0.06635 0.06974 2.42078 D51 -1.86101 -0.00090 0.00264 0.06090 0.06317 -1.79784 D52 -0.34394 0.00067 0.00251 0.03252 0.03562 -0.30833 D53 1.66857 0.00210 0.00344 0.06253 0.06603 1.73461 D54 -2.54349 0.00203 0.00213 0.05708 0.05947 -2.48402 D55 1.76022 -0.00001 0.00682 0.05087 0.05798 1.81820 D56 -2.51045 0.00141 0.00774 0.08089 0.08839 -2.42206 D57 -0.43932 0.00135 0.00643 0.07543 0.08183 -0.35749 D58 -2.56215 0.00011 0.00699 0.09334 0.10171 -2.46044 D59 -0.54963 0.00153 0.00791 0.12336 0.13213 -0.41751 D60 1.52149 0.00147 0.00661 0.11790 0.12557 1.64706 D61 0.05526 0.00009 -0.00267 -0.01509 -0.01643 0.03883 D62 -1.92410 -0.00133 0.00151 0.01482 0.01707 -1.90702 D63 2.03568 0.00105 0.00176 -0.00354 -0.00107 2.03461 D64 1.40889 -0.00321 -0.00382 -0.04241 -0.04578 1.36311 D65 -0.57047 -0.00463 0.00036 -0.01249 -0.01227 -0.58274 D66 -2.89388 -0.00225 0.00061 -0.03086 -0.03041 -2.92429 D67 -0.69106 -0.00058 -0.00894 -0.04860 -0.05714 -0.74820 D68 -2.67041 -0.00199 -0.00475 -0.01868 -0.02363 -2.69405 D69 1.28936 0.00039 -0.00450 -0.03705 -0.04177 1.24759 D70 -2.68574 0.00034 -0.01032 -0.04774 -0.05840 -2.74415 D71 1.61809 -0.00107 -0.00614 -0.01782 -0.02490 1.59319 D72 -0.70532 0.00130 -0.00589 -0.03619 -0.04304 -0.74836 D73 -0.77494 -0.00201 0.00132 -0.09742 -0.09565 -0.87059 D74 1.08808 0.00263 -0.00412 -0.04719 -0.05154 1.03654 D75 -2.82676 -0.00044 0.00017 -0.04267 -0.04274 -2.86950 D76 -2.83908 -0.00240 0.00046 -0.11180 -0.11079 -2.94987 D77 -0.97606 0.00224 -0.00498 -0.06158 -0.06668 -1.04273 D78 1.39229 -0.00083 -0.00069 -0.05706 -0.05788 1.33441 D79 1.40400 -0.00238 0.00136 -0.10345 -0.10154 1.30246 D80 -3.01617 0.00226 -0.00408 -0.05322 -0.05742 -3.07359 D81 -0.64782 -0.00081 0.00021 -0.04870 -0.04863 -0.69645 D82 -0.86802 -0.00452 0.00355 0.01845 0.02194 -0.84608 D83 2.29588 -0.00175 0.00200 0.01503 0.01715 2.31303 D84 3.05036 -0.00047 -0.00089 0.01850 0.01740 3.06775 D85 -0.06893 0.00229 -0.00244 0.01508 0.01260 -0.05633 D86 0.97975 -0.00045 -0.00027 0.01431 0.01389 0.99365 D87 -1.99580 -0.00028 -0.00119 0.00474 0.00345 -1.99235 D88 -0.11895 0.00253 0.00012 0.00590 0.00605 -0.11290 D89 -3.09450 0.00270 -0.00080 -0.00367 -0.00440 -3.09890 D90 2.99988 -0.00023 0.00168 0.00933 0.01090 3.01078 D91 0.02433 -0.00006 0.00076 -0.00024 0.00045 0.02478 D92 -1.52429 0.00051 0.00205 0.02576 0.02797 -1.49632 D93 0.87180 0.00315 -0.00182 -0.01134 -0.01325 0.85855 D94 -3.10338 0.00062 -0.00149 0.00691 0.00536 -3.09802 D95 1.45578 0.00020 0.00295 0.03495 0.03803 1.49381 D96 -2.43131 0.00285 -0.00092 -0.00214 -0.00320 -2.43451 D97 -0.12331 0.00032 -0.00059 0.01610 0.01542 -0.10789 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.123126 0.001800 NO RMS Displacement 0.030545 0.001200 NO Predicted change in Energy=-3.671682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371525 1.278242 0.213475 2 6 0 0.797324 0.054503 0.851459 3 6 0 -0.690091 0.285567 0.926404 4 6 0 -0.888663 1.665188 0.340491 5 8 0 0.325920 2.133845 -0.154799 6 1 0 1.329872 -0.274954 1.737365 7 1 0 -1.097873 0.254884 1.925288 8 8 0 -1.897520 2.304217 0.236938 9 8 0 2.514393 1.567700 -0.001873 10 6 0 -0.923722 -0.721970 -1.508596 11 6 0 0.496121 -1.313423 -1.612797 12 6 0 1.075736 -1.521621 -0.212592 13 6 0 0.238751 -2.430270 0.575843 14 6 0 -1.077179 -2.177294 0.584533 15 6 0 -1.510867 -0.922085 -0.083027 16 1 0 0.456571 -2.301501 -2.085956 17 1 0 1.147588 -0.690943 -2.235547 18 1 0 -0.883628 0.348061 -1.760128 19 1 0 -1.604444 -1.148024 -2.252693 20 1 0 0.683829 -3.251982 1.132207 21 1 0 -1.785270 -2.762300 1.165740 22 1 0 -2.578625 -0.716052 -0.026631 23 1 0 2.151495 -1.681519 -0.164500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494746 0.000000 3 C 2.396650 1.507121 0.000000 4 C 2.296587 2.387038 1.511978 0.000000 5 O 1.400347 2.357635 2.370108 1.392898 0.000000 6 H 2.176326 1.084887 2.247686 3.261489 3.223433 7 H 3.174191 2.187472 1.079350 2.131738 3.143954 8 O 3.426344 3.563851 2.451162 1.198697 2.264105 9 O 1.198461 2.442594 3.574113 3.421624 2.265683 10 C 3.497790 3.022378 2.645550 3.019747 3.398536 11 C 3.289123 2.834520 3.226672 3.821660 3.746783 12 C 2.847500 1.921948 2.771532 3.784246 3.732023 13 C 3.894554 2.561653 2.891611 4.254319 4.623049 14 C 4.251419 2.926761 2.516426 3.854836 4.593606 15 C 3.638342 2.674834 1.775119 2.694529 3.566181 16 H 4.351906 3.780909 4.133046 4.840653 4.839290 17 H 3.150484 3.194993 3.785311 4.041491 3.603343 18 H 3.137844 3.119642 2.694219 2.479405 2.688702 19 H 4.563457 4.104914 3.605258 3.892442 4.347198 20 H 4.673320 3.320322 3.800561 5.222844 5.549019 21 H 5.215184 3.834442 3.247490 4.592122 5.493012 22 H 4.431539 3.572370 2.340528 2.942966 4.071206 23 H 3.084057 2.424814 3.624102 4.549509 4.229636 6 7 8 9 10 6 H 0.000000 7 H 2.491985 0.000000 8 O 4.395391 2.773036 0.000000 9 O 2.797037 4.299523 4.479338 0.000000 10 C 3.976779 3.574371 3.626704 4.396980 0.000000 11 C 3.605155 4.185505 4.715757 3.869027 1.541632 12 C 2.328324 3.528608 4.866145 3.414387 2.513345 13 C 2.680497 3.289015 5.205178 4.636385 2.935050 14 C 3.277470 2.777327 4.569215 5.221900 2.553958 15 C 3.435462 2.364138 3.265104 4.733744 1.554680 16 H 4.414446 5.004146 5.670117 4.852705 2.175655 17 H 3.998788 4.821746 4.935267 3.458168 2.195393 18 H 4.185713 3.692814 2.973685 4.015661 1.099928 19 H 5.029217 4.436248 4.266395 5.422745 1.094799 20 H 3.105846 4.012673 6.191624 5.278866 3.994874 21 H 4.027127 3.186350 5.152171 6.212835 3.472360 22 H 4.310753 2.635399 3.107314 5.581663 2.221476 23 H 2.504113 4.321489 5.695768 3.273464 3.490600 11 12 13 14 15 11 C 0.000000 12 C 1.529665 0.000000 13 C 2.470573 1.465543 0.000000 14 C 2.837217 2.387542 1.340053 0.000000 15 C 2.553692 2.658335 2.402061 1.486362 0.000000 16 H 1.096240 2.121573 2.673799 3.082098 3.128151 17 H 1.095312 2.188044 3.428580 3.887374 3.428433 18 H 2.164704 3.119245 3.799423 3.451422 2.195305 19 H 2.202089 3.388946 3.611390 3.063863 2.183405 20 H 3.365752 2.226257 1.087586 2.134490 3.423726 21 H 3.876114 3.409463 2.134217 1.086935 2.240783 22 H 3.510959 3.746715 3.352480 2.182450 1.088915 23 H 2.230095 1.088640 2.183421 3.351295 3.741159 16 17 18 19 20 16 H 0.000000 17 H 1.758914 0.000000 18 H 2.987051 2.330535 0.000000 19 H 2.367719 2.789785 1.732184 0.000000 20 H 3.363277 4.256261 4.876764 4.595691 0.000000 21 H 3.976395 4.945799 4.364402 3.784742 2.517412 22 H 3.995858 4.331813 2.647709 2.467992 4.291555 23 H 2.636122 2.505655 3.984620 4.330386 2.510348 21 22 23 21 H 0.000000 22 H 2.497657 0.000000 23 H 4.293687 4.829614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.444739 1.207171 -0.184534 2 6 0 0.217210 0.743947 -0.900678 3 6 0 0.267040 -0.762155 -0.876424 4 6 0 1.556991 -1.086511 -0.157469 5 8 0 2.129633 0.092293 0.314407 6 1 0 0.032299 1.255111 -1.839559 7 1 0 0.270120 -1.225472 -1.851270 8 8 0 2.054627 -2.155827 0.056531 9 8 0 1.854870 2.318649 -0.003657 10 6 0 -0.963167 -0.720135 1.465320 11 6 0 -1.380164 0.763827 1.440797 12 6 0 -1.396030 1.274775 -0.000923 13 6 0 -2.332045 0.504118 -0.824199 14 6 0 -2.244810 -0.830503 -0.741015 15 6 0 -1.113966 -1.367850 0.060060 16 1 0 -2.401799 0.872259 1.823216 17 1 0 -0.736188 1.374346 2.082879 18 1 0 0.078535 -0.792153 1.811025 19 1 0 -1.531681 -1.296966 2.201963 20 1 0 -3.042253 1.008066 -1.475724 21 1 0 -2.862275 -1.498981 -1.335407 22 1 0 -1.038271 -2.453974 0.078554 23 1 0 -1.416320 2.356744 -0.119533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362213 0.8553984 0.6541564 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1463274147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.715181725 A.U. after 13 cycles Convg = 0.4269D-08 -V/T = 2.0095 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 0.000073535 -0.002397977 -0.000182412 2 6 0.004539331 -0.035940388 -0.030176049 3 6 -0.008849784 -0.017956088 -0.024278670 4 6 0.000789116 -0.002159421 -0.002773370 5 8 -0.000318478 0.001633210 0.000776321 6 1 -0.000346391 0.005105456 0.003186094 7 1 -0.007179454 -0.004297075 0.005382525 8 8 0.000041540 0.000286943 0.000219013 9 8 0.001668697 0.000311222 -0.001120524 10 6 -0.004709190 0.004929328 0.000378639 11 6 0.002134553 0.000236937 0.000742437 12 6 -0.004012779 0.041591862 0.025255340 13 6 0.003362048 -0.014320350 -0.001473419 14 6 -0.008904605 -0.001271799 -0.001162445 15 6 0.023106382 0.030442227 0.022009918 16 1 0.001009451 -0.000448834 -0.000779796 17 1 -0.000411643 0.001177911 0.001417174 18 1 -0.002540207 -0.002322601 0.003116662 19 1 0.001287189 -0.004526876 0.000745199 20 1 -0.000384238 -0.000105789 0.000554601 21 1 0.000033278 -0.000336369 -0.000316360 22 1 -0.000216551 0.001260577 -0.000137730 23 1 -0.000171800 -0.000892105 -0.001383150 ------------------------------------------------------------------- Cartesian Forces: Max 0.041591862 RMS 0.010842108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022571569 RMS 0.003280490 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.80D-03 DEPred=-3.67D-03 R= 7.63D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 5.0454D+00 1.6757D+00 Trust test= 7.63D-01 RLast= 5.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00407 0.00474 0.00572 0.00842 Eigenvalues --- 0.00940 0.01005 0.01196 0.01286 0.01444 Eigenvalues --- 0.01743 0.01782 0.02014 0.02166 0.02418 Eigenvalues --- 0.03259 0.03505 0.03611 0.03803 0.04668 Eigenvalues --- 0.04774 0.04999 0.05935 0.06028 0.06344 Eigenvalues --- 0.06876 0.07164 0.07431 0.08008 0.08624 Eigenvalues --- 0.08943 0.10909 0.11385 0.12181 0.14123 Eigenvalues --- 0.15317 0.16027 0.18233 0.19687 0.21506 Eigenvalues --- 0.22706 0.23612 0.24284 0.26685 0.27733 Eigenvalues --- 0.30274 0.31058 0.31757 0.32251 0.33564 Eigenvalues --- 0.35250 0.35701 0.35811 0.35973 0.37041 Eigenvalues --- 0.39233 0.43132 0.50009 0.54813 0.92279 Eigenvalues --- 0.976201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.18951852D-03 EMin= 2.59731071D-03 Quartic linear search produced a step of -0.00804. Iteration 1 RMS(Cart)= 0.04915565 RMS(Int)= 0.00150044 Iteration 2 RMS(Cart)= 0.00167668 RMS(Int)= 0.00060738 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00060738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060738 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00003065 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00003419 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00003882 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00004207 Iteration 5 RMS(Cart)= 0.00000298 RMS(Int)= 0.00004408 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004528 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00004599 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82466 -0.00064 -0.00007 -0.02804 -0.02803 2.79663 R2 2.64627 0.00131 0.00000 0.02321 0.02346 2.66974 R3 2.26476 0.00186 0.00002 0.00144 0.00146 2.26622 R4 2.84805 0.00269 -0.00012 -0.01870 -0.01949 2.82856 R5 2.05014 0.00695 0.00008 -0.03626 -0.03579 2.01435 R6 3.63195 -0.02257 0.00000 0.00000 0.00000 3.63196 R7 2.85723 -0.00025 0.00018 0.01710 0.01717 2.87440 R8 2.03968 0.01101 0.00030 0.06397 0.06394 2.10362 R9 4.99937 -0.01012 0.00034 -0.05269 -0.05219 4.94717 R10 3.35449 -0.01680 0.00000 0.00000 -0.00001 3.35448 R11 5.09134 -0.00500 -0.00009 -0.01402 -0.01364 5.07770 R12 2.63220 0.00123 0.00007 -0.00667 -0.00662 2.62557 R13 2.26521 0.00011 -0.00001 -0.00161 -0.00161 2.26359 R14 4.39990 -0.01173 -0.00085 0.00365 0.00249 4.40239 R15 5.06541 -0.00098 -0.00107 0.10260 0.10166 5.16707 R16 4.46757 -0.00719 -0.00004 0.05334 0.05401 4.52158 R17 2.91326 -0.00079 0.00001 0.01995 0.02021 2.93347 R18 2.93792 0.00074 0.00002 -0.06312 -0.06372 2.87420 R19 2.07856 -0.00432 -0.00005 -0.01743 -0.01704 2.06152 R20 2.06887 0.00046 0.00009 -0.00180 -0.00171 2.06716 R21 2.89065 0.00042 -0.00003 0.01238 0.01218 2.90283 R22 2.07159 0.00070 0.00002 -0.00004 -0.00002 2.07158 R23 2.06984 -0.00038 -0.00001 0.00042 0.00040 2.07024 R24 2.76948 0.00629 0.00018 0.01390 0.01461 2.78409 R25 2.05723 -0.00010 0.00000 -0.00139 -0.00139 2.05585 R26 2.53233 0.00380 0.00018 0.02212 0.02257 2.55490 R27 2.05524 0.00021 -0.00002 0.00021 0.00019 2.05543 R28 2.80882 0.00208 0.00007 0.00516 0.00464 2.81345 R29 2.05401 -0.00001 0.00000 0.00061 0.00061 2.05462 R30 2.05775 0.00044 0.00003 0.00156 0.00159 2.05934 A1 1.90248 -0.00107 -0.00001 -0.02030 -0.02059 1.88189 A2 2.26628 0.00081 0.00000 0.01811 0.01825 2.28452 A3 2.11439 0.00026 0.00000 0.00216 0.00228 2.11667 A4 1.84921 0.00136 0.00005 0.04016 0.04006 1.88927 A5 1.99170 -0.00110 0.00027 0.06646 0.06889 2.06059 A6 2.08336 -0.00305 -0.00007 -0.06569 -0.06740 2.01596 A7 1.82372 -0.00122 0.00001 -0.02709 -0.02664 1.79708 A8 1.99822 0.00057 0.00048 -0.03450 -0.03339 1.96483 A9 1.55379 -0.00110 -0.00027 0.01326 0.01239 1.56618 A10 1.59566 -0.00093 -0.00031 0.03567 0.03454 1.63020 A11 1.91234 0.00202 0.00004 0.06462 0.06418 1.97652 A12 1.55003 -0.00300 -0.00006 -0.03085 -0.03065 1.51938 A13 1.14065 -0.00280 -0.00003 -0.03549 -0.03366 1.10698 A14 2.51088 0.00140 -0.00025 0.00091 0.00012 2.51099 A15 2.68222 0.00053 -0.00021 -0.00425 -0.00472 2.67750 A16 1.90740 0.00053 -0.00010 0.00977 0.00911 1.91651 A17 2.25292 -0.00010 0.00012 -0.01710 -0.01683 2.23609 A18 2.12210 -0.00042 -0.00002 0.00635 0.00648 2.12858 A19 1.93050 0.00047 0.00001 0.00034 -0.00002 1.93048 A20 0.95835 -0.00553 0.00037 -0.00395 -0.00357 0.95479 A21 1.25615 -0.00267 0.00049 0.01464 0.01405 1.27020 A22 0.78695 -0.00346 0.00007 -0.01398 -0.01396 0.77299 A23 1.69813 -0.00219 0.00017 -0.00477 -0.00466 1.69347 A24 0.70501 -0.00292 -0.00010 0.00952 0.00948 0.71449 A25 2.54756 -0.00028 0.00027 0.00925 0.00788 2.55545 A26 1.93952 -0.00148 -0.00001 0.02397 0.02386 1.96338 A27 1.90096 -0.00074 0.00001 0.02874 0.02870 1.92966 A28 1.95780 0.00208 -0.00023 -0.02701 -0.02723 1.93056 A29 1.92695 -0.00028 -0.00014 -0.00926 -0.01073 1.91623 A30 1.91591 0.00195 0.00054 -0.02785 -0.02654 1.88938 A31 1.81916 -0.00156 -0.00019 0.01070 0.01038 1.82954 A32 1.91700 0.00117 0.00000 -0.01090 -0.01163 1.90537 A33 1.91957 0.00105 -0.00001 0.01369 0.01388 1.93345 A34 1.94785 -0.00147 -0.00007 -0.00316 -0.00336 1.94449 A35 1.86093 -0.00084 -0.00020 0.02530 0.02548 1.88641 A36 1.95241 -0.00023 0.00019 -0.01477 -0.01468 1.93773 A37 1.86324 0.00035 0.00008 -0.00805 -0.00793 1.85531 A38 2.39661 0.00268 0.00023 -0.03216 -0.03303 2.36358 A39 1.50454 -0.00084 0.00003 0.03113 0.03154 1.53608 A40 1.93953 -0.00203 -0.00016 -0.03192 -0.03216 1.90737 A41 2.02068 -0.00092 0.00008 0.00176 0.00233 2.02301 A42 2.03702 -0.00014 0.00001 0.00630 0.00555 2.04257 A43 1.81845 -0.00112 -0.00016 -0.03999 -0.03990 1.77855 A44 1.79185 0.00168 0.00008 0.03089 0.03119 1.82304 A45 2.03451 -0.00380 -0.00022 0.00143 0.00080 2.03531 A46 2.10590 0.00311 0.00013 0.02026 0.02003 2.12593 A47 2.14264 0.00064 0.00009 -0.02258 -0.02312 2.11952 A48 2.02978 0.00002 0.00015 -0.00575 -0.00598 2.02380 A49 2.14313 -0.00023 -0.00007 -0.00366 -0.00348 2.13964 A50 2.09970 0.00015 -0.00009 0.00929 0.00934 2.10905 A51 2.27692 0.00497 0.00026 0.00725 0.00705 2.28397 A52 1.55872 -0.00009 0.00014 0.02256 0.02325 1.58197 A53 1.60391 -0.00125 -0.00022 0.02397 0.02385 1.62776 A54 1.99361 -0.00095 -0.00015 -0.02652 -0.02742 1.96620 A55 1.97519 -0.00143 0.00001 -0.01426 -0.01422 1.96097 A56 2.00714 -0.00072 0.00000 0.00181 0.00124 2.00838 D1 -0.06774 -0.00059 -0.00030 0.04252 0.04261 -0.02514 D2 -2.39559 0.00328 -0.00048 0.04245 0.03875 -2.35685 D3 3.08388 -0.00110 -0.00020 0.04705 0.04839 3.13227 D4 0.75602 0.00277 -0.00038 0.04698 0.04453 0.80056 D5 0.13596 -0.00008 0.00027 -0.03507 -0.03445 0.10151 D6 -3.01463 0.00038 0.00018 -0.03901 -0.03944 -3.05407 D7 -0.01833 0.00097 0.00021 -0.03294 -0.03316 -0.05148 D8 -2.11028 -0.00102 -0.00014 -0.07507 -0.07573 -2.18601 D9 1.52662 -0.00238 0.00008 -0.06073 -0.06114 1.46548 D10 1.11415 -0.00207 0.00010 -0.05744 -0.05734 1.05681 D11 2.25803 -0.00188 0.00059 0.04546 0.04532 2.30335 D12 0.16608 -0.00387 0.00024 0.00334 0.00274 0.16882 D13 -2.48021 -0.00523 0.00046 0.01767 0.01734 -2.46287 D14 -2.89268 -0.00492 0.00047 0.02096 0.02114 -2.87154 D15 -2.07028 0.00086 0.00037 0.04421 0.04369 -2.02659 D16 -2.62852 -0.00071 0.00034 0.06928 0.06881 -2.55972 D17 2.00183 0.00293 0.00008 -0.02092 -0.02034 1.98149 D18 1.44358 0.00137 0.00005 0.00416 0.00478 1.44836 D19 0.09953 -0.00104 -0.00007 0.01506 0.01462 0.11415 D20 -3.08419 -0.00083 0.00024 -0.01153 -0.01099 -3.09517 D21 2.24823 0.00001 0.00054 -0.00718 -0.00744 2.24079 D22 -0.93548 0.00022 0.00085 -0.03377 -0.03305 -0.96853 D23 -1.44833 0.00084 0.00023 0.00863 0.00828 -1.44006 D24 1.65114 0.00104 0.00054 -0.01796 -0.01733 1.63381 D25 -1.38082 0.00028 0.00030 -0.02806 -0.02877 -1.40959 D26 1.71865 0.00048 0.00061 -0.05465 -0.05438 1.66428 D27 -2.13842 -0.00074 0.00022 0.00178 0.00222 -2.13620 D28 2.10300 -0.00096 -0.00015 0.01314 0.01420 2.11720 D29 0.06606 0.00010 0.00015 -0.03632 -0.03581 0.03025 D30 0.81551 0.00145 -0.00022 -0.03673 -0.03745 0.77806 D31 0.21475 -0.00050 0.00010 -0.02757 -0.02718 0.18756 D32 2.20827 0.00098 -0.00009 0.01276 0.01255 2.22082 D33 2.83946 -0.00134 0.00077 -0.10765 -0.10743 2.73203 D34 2.03893 -0.00162 0.00013 -0.05431 -0.05373 1.98519 D35 -2.25073 -0.00014 -0.00006 -0.01398 -0.01400 -2.26473 D36 -1.61954 -0.00246 0.00080 -0.13439 -0.13398 -1.75352 D37 -2.10344 -0.00143 -0.00007 0.01935 0.01945 -2.08399 D38 -0.10992 0.00005 -0.00027 0.05968 0.05919 -0.05073 D39 0.52128 -0.00226 0.00059 -0.06073 -0.06079 0.46048 D40 -0.14858 0.00059 -0.00012 0.01079 0.01082 -0.13776 D41 3.03139 0.00040 -0.00040 0.03570 0.03524 3.06663 D42 0.09516 -0.00123 -0.00053 -0.07366 -0.07396 0.02120 D43 2.27354 -0.00200 -0.00019 -0.05277 -0.05334 2.22020 D44 -1.05062 -0.00125 0.00022 -0.06030 -0.06145 -1.11207 D45 2.98157 -0.00228 0.00016 -0.03041 -0.03078 2.95079 D46 -0.08717 -0.00013 -0.00027 0.04660 0.04657 -0.04060 D47 2.04107 0.00101 -0.00020 0.03539 0.03480 2.07587 D48 -2.23512 0.00028 -0.00019 0.03795 0.03768 -2.19744 D49 0.37785 -0.00152 -0.00032 0.04355 0.04287 0.42072 D50 2.42078 -0.00123 -0.00056 0.07597 0.07527 2.49605 D51 -1.79784 -0.00103 -0.00051 0.07282 0.07222 -1.72562 D52 -0.30833 0.00229 -0.00029 0.04166 0.04144 -0.26689 D53 1.73461 0.00259 -0.00053 0.07408 0.07383 1.80844 D54 -2.48402 0.00279 -0.00048 0.07093 0.07079 -2.41323 D55 1.81820 0.00051 -0.00047 0.06469 0.06417 1.88237 D56 -2.42206 0.00080 -0.00071 0.09711 0.09657 -2.32549 D57 -0.35749 0.00100 -0.00066 0.09396 0.09352 -0.26397 D58 -2.46044 -0.00067 -0.00082 0.07991 0.07830 -2.38214 D59 -0.41751 -0.00038 -0.00106 0.11233 0.11070 -0.30681 D60 1.64706 -0.00018 -0.00101 0.10918 0.10765 1.75471 D61 0.03883 0.00035 0.00013 -0.02006 -0.02043 0.01839 D62 -1.90702 -0.00255 -0.00014 -0.03193 -0.03201 -1.93903 D63 2.03461 0.00102 0.00001 0.00763 0.00702 2.04163 D64 1.36311 -0.00345 0.00037 -0.05291 -0.05279 1.31032 D65 -0.58274 -0.00634 0.00010 -0.06479 -0.06436 -0.64710 D66 -2.92429 -0.00277 0.00024 -0.02523 -0.02533 -2.94962 D67 -0.74820 -0.00135 0.00046 -0.09890 -0.09823 -0.84643 D68 -2.69405 -0.00424 0.00019 -0.11077 -0.10981 -2.80386 D69 1.24759 -0.00067 0.00034 -0.07121 -0.07078 1.17681 D70 -2.74415 -0.00042 0.00047 -0.09069 -0.09009 -2.83423 D71 1.59319 -0.00331 0.00020 -0.10257 -0.10166 1.49153 D72 -0.74836 0.00026 0.00035 -0.06300 -0.06263 -0.81099 D73 -0.87059 -0.00006 0.00077 -0.00470 -0.00414 -0.87473 D74 1.03654 0.00343 0.00041 -0.00654 -0.00587 1.03067 D75 -2.86950 0.00000 0.00034 -0.03012 -0.02943 -2.89893 D76 -2.94987 -0.00147 0.00089 -0.02979 -0.02924 -2.97910 D77 -1.04273 0.00203 0.00054 -0.03163 -0.03097 -1.07370 D78 1.33441 -0.00140 0.00047 -0.05521 -0.05453 1.27988 D79 1.30246 -0.00127 0.00082 -0.02733 -0.02682 1.27564 D80 -3.07359 0.00222 0.00046 -0.02918 -0.02856 -3.10214 D81 -0.69645 -0.00120 0.00039 -0.05276 -0.05211 -0.74856 D82 -0.84608 -0.00480 -0.00018 -0.03749 -0.03709 -0.88317 D83 2.31303 -0.00136 -0.00014 0.01824 0.01922 2.33225 D84 3.06775 -0.00095 -0.00014 -0.01128 -0.01143 3.05632 D85 -0.05633 0.00249 -0.00010 0.04445 0.04488 -0.01144 D86 0.99365 -0.00271 -0.00011 -0.02508 -0.02587 0.96778 D87 -1.99235 -0.00230 -0.00003 -0.02504 -0.02584 -2.01820 D88 -0.11290 0.00245 -0.00005 0.02579 0.02549 -0.08741 D89 -3.09890 0.00287 0.00004 0.02583 0.02552 -3.07338 D90 3.01078 -0.00104 -0.00009 -0.03074 -0.03013 2.98065 D91 0.02478 -0.00063 0.00000 -0.03071 -0.03010 -0.00532 D92 -1.49632 -0.00159 -0.00022 0.01716 0.01710 -1.47921 D93 0.85855 0.00380 0.00011 0.02832 0.02772 0.88627 D94 -3.09802 -0.00018 -0.00004 -0.01981 -0.02013 -3.11815 D95 1.49381 -0.00203 -0.00031 0.01594 0.01589 1.50970 D96 -2.43451 0.00336 0.00003 0.02710 0.02651 -2.40800 D97 -0.10789 -0.00061 -0.00012 -0.02103 -0.02134 -0.12923 Item Value Threshold Converged? Maximum Force 0.006290 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.205432 0.001800 NO RMS Displacement 0.049295 0.001200 NO Predicted change in Energy=-3.426439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394492 1.234704 0.163219 2 6 0 0.794631 0.083412 0.873734 3 6 0 -0.685222 0.296293 0.945482 4 6 0 -0.864868 1.663396 0.303298 5 8 0 0.346017 2.101115 -0.218791 6 1 0 1.255661 -0.243673 1.777457 7 1 0 -1.074257 0.245695 1.987249 8 8 0 -1.877027 2.289550 0.168049 9 8 0 2.536191 1.481257 -0.108612 10 6 0 -0.934926 -0.715020 -1.456278 11 6 0 0.511968 -1.262868 -1.583073 12 6 0 1.087114 -1.498238 -0.178277 13 6 0 0.233371 -2.458602 0.542391 14 6 0 -1.093239 -2.198185 0.556046 15 6 0 -1.510743 -0.909694 -0.062057 16 1 0 0.520133 -2.219276 -2.118741 17 1 0 1.148259 -0.582233 -2.159308 18 1 0 -0.969606 0.341437 -1.726048 19 1 0 -1.597838 -1.208760 -2.172778 20 1 0 0.652907 -3.295842 1.095639 21 1 0 -1.803887 -2.806817 1.109830 22 1 0 -2.580149 -0.703796 -0.022805 23 1 0 2.162264 -1.655583 -0.125022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479911 0.000000 3 C 2.412004 1.496807 0.000000 4 C 2.303932 2.361288 1.521067 0.000000 5 O 1.412763 2.337946 2.382514 1.389394 0.000000 6 H 2.193317 1.065950 2.179626 3.210405 3.210996 7 H 3.224895 2.181512 1.113187 2.211201 3.213468 8 O 3.437376 3.535928 2.449056 1.197843 2.264304 9 O 1.199232 2.439673 3.590649 3.430750 2.278865 10 C 3.442439 3.009621 2.617930 2.959371 3.332087 11 C 3.172736 2.815718 3.202786 3.743941 3.633895 12 C 2.771295 1.921950 2.761223 3.746742 3.675080 13 C 3.890049 2.624240 2.931849 4.272488 4.624187 14 C 4.257681 2.978367 2.557452 3.876576 4.599545 15 C 3.617953 2.678939 1.775112 2.677953 3.540776 16 H 4.231055 3.785846 4.143722 4.781175 4.722913 17 H 2.959058 3.125297 3.711224 3.893579 3.407280 18 H 3.155347 3.152455 2.687003 2.424209 2.664424 19 H 4.514581 4.083485 3.580726 3.862315 4.307193 20 H 4.684571 3.389497 3.836218 5.246473 5.563187 21 H 5.240191 3.893773 3.302683 4.638433 5.520428 22 H 4.426077 3.579473 2.351278 2.941450 4.058125 23 H 3.004383 2.427352 3.614413 4.512495 4.173767 6 7 8 9 10 6 H 0.000000 7 H 2.389981 0.000000 8 O 4.338334 2.851538 0.000000 9 O 2.858741 4.353686 4.495149 0.000000 10 C 3.934194 3.577746 3.543082 4.323019 0.000000 11 C 3.589568 4.187967 4.625300 3.715069 1.552327 12 C 2.329643 3.521694 4.822179 3.313921 2.517015 13 C 2.734295 3.333275 5.209496 4.609693 2.898219 14 C 3.290789 2.832181 4.572158 5.210838 2.504853 15 C 3.388271 2.392718 3.228355 4.700690 1.520959 16 H 4.429940 5.047506 5.595113 4.668946 2.195185 17 H 3.952756 4.776921 4.776618 3.223306 2.202623 18 H 4.191505 3.716005 2.864639 4.025656 1.090908 19 H 4.967716 4.437950 4.218481 5.346698 1.093894 20 H 3.184952 4.039870 6.201418 5.274244 3.961582 21 H 4.046760 3.258843 5.183171 6.221612 3.422809 22 H 4.262170 2.685063 3.080734 5.564059 2.182139 23 H 2.536700 4.307159 5.653834 3.159091 3.499927 11 12 13 14 15 11 C 0.000000 12 C 1.536113 0.000000 13 C 2.454586 1.473275 0.000000 14 C 2.833256 2.404807 1.351997 0.000000 15 C 2.555304 2.666224 2.409648 1.488815 0.000000 16 H 1.096231 2.146337 2.687217 3.123764 3.173233 17 H 1.095526 2.183412 3.414229 3.874115 3.402350 18 H 2.188447 3.163874 3.799104 3.416566 2.151052 19 H 2.191338 3.357201 3.505364 2.946195 2.133581 20 H 3.365760 2.245612 1.087688 2.131909 3.422768 21 H 3.872814 3.424833 2.143282 1.087258 2.249073 22 H 3.508303 3.755547 3.363731 2.186132 1.089755 23 H 2.236876 1.087907 2.193379 3.369952 3.748506 16 17 18 19 20 16 H 0.000000 17 H 1.753881 0.000000 18 H 2.988441 2.350795 0.000000 19 H 2.347310 2.816695 1.731287 0.000000 20 H 3.392471 4.266582 4.881011 4.483783 0.000000 21 H 4.021187 4.934694 4.318534 3.656741 2.505031 22 H 4.037496 4.298890 2.566592 2.417086 4.292118 23 H 2.643721 2.513684 4.044748 4.304803 2.541382 21 22 23 21 H 0.000000 22 H 2.511603 0.000000 23 H 4.310517 4.838061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.419908 1.208876 -0.205495 2 6 0 0.239349 0.715182 -0.948921 3 6 0 0.252872 -0.781052 -0.909752 4 6 0 1.544816 -1.091384 -0.169332 5 8 0 2.113101 0.086424 0.299960 6 1 0 0.028993 1.147559 -1.900262 7 1 0 0.208232 -1.235564 -1.924942 8 8 0 2.019094 -2.164450 0.072360 9 8 0 1.803699 2.325055 0.006652 10 6 0 -0.915716 -0.718222 1.432045 11 6 0 -1.268130 0.793567 1.427975 12 6 0 -1.344236 1.289848 -0.023768 13 6 0 -2.369865 0.519295 -0.748248 14 6 0 -2.291750 -0.827433 -0.658146 15 6 0 -1.108535 -1.364326 0.068709 16 1 0 -2.243007 0.966908 1.898388 17 1 0 -0.540659 1.375356 2.004592 18 1 0 0.109476 -0.871733 1.771890 19 1 0 -1.534236 -1.255894 2.156576 20 1 0 -3.110077 1.003569 -1.381201 21 1 0 -2.959356 -1.490555 -1.202847 22 1 0 -1.047969 -2.451497 0.112956 23 1 0 -1.350821 2.369505 -0.157331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392026 0.8741910 0.6606487 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7430929509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.715397982 A.U. after 13 cycles Convg = 0.5551D-08 -V/T = 2.0095 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 -0.002282014 0.007670494 0.001370096 2 6 -0.000787640 -0.050584631 -0.035503792 3 6 -0.015261196 -0.014619482 -0.010523876 4 6 -0.004423091 -0.006614488 0.003368722 5 8 0.003676726 -0.001013263 0.000938151 6 1 0.012503048 0.002517052 0.011717121 7 1 -0.001885913 0.001573378 -0.016281685 8 8 -0.001027315 0.003997464 -0.000660025 9 8 -0.002036783 -0.000660632 -0.000469522 10 6 -0.000806759 -0.002351433 -0.013821075 11 6 0.003271347 0.007351136 0.003847090 12 6 -0.010607798 0.032512304 0.021230708 13 6 -0.006231545 -0.005074719 0.003898078 14 6 0.003542065 0.000836908 0.001150034 15 6 0.020329581 0.023430704 0.031895152 16 1 -0.000128970 -0.000353459 0.001227077 17 1 -0.000878090 0.001403500 0.000698157 18 1 0.000030601 0.001970768 -0.001277278 19 1 0.000793521 -0.002615914 -0.001510837 20 1 0.001420693 -0.000349811 -0.001383977 21 1 0.000241109 -0.000245970 -0.000761171 22 1 0.000310766 0.002010889 0.001963010 23 1 0.000237656 -0.000790794 -0.001110159 ------------------------------------------------------------------- Cartesian Forces: Max 0.050584631 RMS 0.011504570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023000666 RMS 0.003648485 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.16D-04 DEPred=-3.43D-03 R= 6.31D-02 Trust test= 6.31D-02 RLast= 5.69D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00448 0.00558 0.00719 0.00896 Eigenvalues --- 0.00936 0.01016 0.01265 0.01280 0.01534 Eigenvalues --- 0.01705 0.01785 0.02065 0.02205 0.02370 Eigenvalues --- 0.03089 0.03463 0.03704 0.03793 0.04583 Eigenvalues --- 0.04739 0.05297 0.05817 0.05992 0.06267 Eigenvalues --- 0.06827 0.07339 0.07448 0.07926 0.08591 Eigenvalues --- 0.09799 0.11040 0.11403 0.12519 0.14454 Eigenvalues --- 0.15124 0.17180 0.18236 0.20664 0.21428 Eigenvalues --- 0.23131 0.23385 0.24617 0.26772 0.27773 Eigenvalues --- 0.30222 0.31061 0.31759 0.32377 0.33562 Eigenvalues --- 0.35237 0.35694 0.35826 0.35972 0.36999 Eigenvalues --- 0.38944 0.41319 0.49514 0.55130 0.92513 Eigenvalues --- 0.975711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.12301509D-03 EMin= 2.36867124D-03 Quartic linear search produced a step of -0.47710. Iteration 1 RMS(Cart)= 0.04145857 RMS(Int)= 0.00231180 Iteration 2 RMS(Cart)= 0.00177962 RMS(Int)= 0.00119002 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00119001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119001 Iteration 1 RMS(Cart)= 0.00008793 RMS(Int)= 0.00008070 Iteration 2 RMS(Cart)= 0.00004442 RMS(Int)= 0.00009023 Iteration 3 RMS(Cart)= 0.00002244 RMS(Int)= 0.00010103 Iteration 4 RMS(Cart)= 0.00001134 RMS(Int)= 0.00010757 Iteration 5 RMS(Cart)= 0.00000572 RMS(Int)= 0.00011110 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00011294 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00011389 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00011437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79663 0.00272 0.01338 -0.00396 0.00967 2.80630 R2 2.66974 -0.00253 -0.01119 -0.01786 -0.02951 2.64023 R3 2.26622 -0.00197 -0.00069 0.00693 0.00624 2.27246 R4 2.82856 0.00594 0.00930 0.01942 0.02880 2.85736 R5 2.01435 0.01733 0.01707 0.01040 0.02661 2.04097 R6 3.63196 -0.02300 0.00000 0.00000 -0.00001 3.63195 R7 2.87440 -0.00288 -0.00819 -0.00927 -0.01739 2.85701 R8 2.10362 -0.00394 -0.03051 0.02607 -0.00487 2.09875 R9 4.94717 -0.00478 0.02490 0.01408 0.03907 4.98624 R10 3.35448 -0.01705 0.00001 0.00000 0.00000 3.35448 R11 5.07770 0.00051 0.00651 0.00873 0.01649 5.09419 R12 2.62557 0.00150 0.00316 0.00941 0.01200 2.63758 R13 2.26359 0.00304 0.00077 0.00436 0.00513 2.26872 R14 4.40239 -0.00886 -0.00119 0.03988 0.03989 4.44227 R15 5.16707 -0.00445 -0.04850 0.15072 0.10290 5.26997 R16 4.52158 -0.01633 -0.02577 -0.08851 -0.11358 4.40800 R17 2.93347 -0.00612 -0.00964 0.01496 0.00583 2.93930 R18 2.87420 0.00798 0.03040 0.04884 0.07886 2.95306 R19 2.06152 -0.00112 0.00813 0.02055 0.02794 2.08946 R20 2.06716 0.00169 0.00082 0.00228 0.00309 2.07025 R21 2.90283 -0.00117 -0.00581 -0.01631 -0.02178 2.88105 R22 2.07158 -0.00029 0.00001 0.00397 0.00398 2.07556 R23 2.07024 0.00000 -0.00019 -0.00168 -0.00188 2.06837 R24 2.78409 0.00490 -0.00697 -0.00533 -0.01279 2.77130 R25 2.05585 0.00030 0.00066 0.00098 0.00165 2.05749 R26 2.55490 -0.00400 -0.01077 0.00185 -0.00884 2.54606 R27 2.05543 0.00012 -0.00009 0.00072 0.00063 2.05607 R28 2.81345 0.00257 -0.00221 0.01929 0.01756 2.83101 R29 2.05462 -0.00041 -0.00029 -0.00004 -0.00033 2.05429 R30 2.05934 0.00014 -0.00076 0.00443 0.00368 2.06301 A1 1.88189 0.00145 0.00982 -0.00037 0.00938 1.89127 A2 2.28452 -0.00045 -0.00871 -0.00724 -0.01592 2.26861 A3 2.11667 -0.00100 -0.00109 0.00769 0.00662 2.12329 A4 1.88927 -0.00444 -0.01911 0.00693 -0.01306 1.87621 A5 2.06059 -0.00163 -0.03287 -0.06033 -0.09372 1.96687 A6 2.01596 0.00226 0.03215 0.01511 0.04735 2.06331 A7 1.79708 0.00292 0.01271 -0.01081 0.00165 1.79873 A8 1.96483 -0.00061 0.01593 0.07822 0.09585 2.06068 A9 1.56618 -0.00222 -0.00591 -0.00269 -0.00774 1.55844 A10 1.63020 -0.00109 -0.01648 0.03462 0.01881 1.64901 A11 1.97652 -0.00212 -0.03062 -0.02597 -0.05870 1.91782 A12 1.51938 -0.00058 0.01462 0.02409 0.03753 1.55691 A13 1.10698 -0.00044 0.01606 0.01764 0.03289 1.13987 A14 2.51099 0.00344 -0.00006 -0.06346 -0.06519 2.44580 A15 2.67750 0.00205 0.00225 -0.11633 -0.11595 2.56155 A16 1.91651 -0.00176 -0.00435 0.00850 0.00329 1.91981 A17 2.23609 0.00395 0.00803 0.00348 0.01118 2.24727 A18 2.12858 -0.00216 -0.00309 -0.00906 -0.01249 2.11609 A19 1.93048 0.00194 0.00001 0.00775 0.00660 1.93709 A20 0.95479 -0.00631 0.00170 -0.01708 -0.01572 0.93907 A21 1.27020 -0.00468 -0.00670 -0.02980 -0.03572 1.23448 A22 0.77299 -0.00187 0.00666 0.04464 0.04997 0.82296 A23 1.69347 -0.00317 0.00222 -0.03540 -0.03350 1.65997 A24 0.71449 -0.00398 -0.00452 0.00033 -0.00436 0.71014 A25 2.55545 0.00016 -0.00376 0.07904 0.07601 2.63145 A26 1.96338 -0.00418 -0.01138 -0.03406 -0.04478 1.91860 A27 1.92966 0.00021 -0.01369 0.05503 0.04098 1.97064 A28 1.93056 0.00237 0.01299 -0.05351 -0.03956 1.89101 A29 1.91623 -0.00021 0.00512 -0.02816 -0.02267 1.89356 A30 1.88938 0.00387 0.01266 0.06282 0.07453 1.96391 A31 1.82954 -0.00179 -0.00495 0.00030 -0.00394 1.82560 A32 1.90537 0.00414 0.00555 0.02556 0.02983 1.93520 A33 1.93345 -0.00121 -0.00662 -0.00523 -0.01221 1.92124 A34 1.94449 -0.00165 0.00160 -0.00807 -0.00509 1.93940 A35 1.88641 -0.00228 -0.01216 0.00411 -0.00739 1.87903 A36 1.93773 -0.00059 0.00700 -0.02280 -0.01546 1.92227 A37 1.85531 0.00142 0.00378 0.00577 0.00913 1.86444 A38 2.36358 0.00476 0.01576 -0.05243 -0.03818 2.32540 A39 1.53608 -0.00207 -0.01505 0.02684 0.01060 1.54668 A40 1.90737 -0.00015 0.01534 0.02724 0.04411 1.95148 A41 2.02301 -0.00221 -0.00111 -0.03305 -0.03479 1.98822 A42 2.04257 0.00033 -0.00265 -0.01297 -0.01529 2.02728 A43 1.77855 0.00104 0.01903 -0.00705 0.01188 1.79043 A44 1.82304 -0.00136 -0.01488 0.06053 0.04433 1.86737 A45 2.03531 -0.00365 -0.00038 -0.01045 -0.01170 2.02361 A46 2.12593 0.00095 -0.00956 0.00470 -0.00460 2.12133 A47 2.11952 0.00263 0.01103 0.00829 0.01869 2.13821 A48 2.02380 0.00209 0.00285 -0.00173 0.00088 2.02468 A49 2.13964 -0.00138 0.00166 -0.00083 0.00091 2.14056 A50 2.10905 -0.00054 -0.00446 0.00359 -0.00073 2.10832 A51 2.28397 0.00237 -0.00337 0.01475 0.00756 2.29153 A52 1.58197 0.00066 -0.01109 0.05783 0.04847 1.63043 A53 1.62776 -0.00165 -0.01138 -0.00861 -0.01954 1.60822 A54 1.96620 -0.00095 0.01308 -0.00254 0.01076 1.97695 A55 1.96097 -0.00002 0.00678 -0.02438 -0.01817 1.94280 A56 2.00838 -0.00028 -0.00059 -0.03114 -0.03144 1.97694 D1 -0.02514 -0.00086 -0.02033 0.05422 0.03394 0.00880 D2 -2.35685 0.00201 -0.01849 0.08256 0.06169 -2.29516 D3 3.13227 -0.00066 -0.02309 0.04799 0.02565 -3.12527 D4 0.80056 0.00221 -0.02125 0.07632 0.05339 0.85395 D5 0.10151 0.00014 0.01644 -0.09033 -0.07441 0.02710 D6 -3.05407 -0.00003 0.01882 -0.08497 -0.06719 -3.12126 D7 -0.05148 0.00112 0.01582 -0.00199 0.01429 -0.03720 D8 -2.18601 0.00214 0.03613 -0.00558 0.03192 -2.15409 D9 1.46548 -0.00003 0.02917 0.02230 0.05099 1.51647 D10 1.05681 0.00028 0.02736 0.02453 0.05221 1.10902 D11 2.30335 -0.00357 -0.02162 -0.06852 -0.09043 2.21291 D12 0.16882 -0.00255 -0.00131 -0.07212 -0.07280 0.09602 D13 -2.46287 -0.00472 -0.00827 -0.04424 -0.05373 -2.51660 D14 -2.87154 -0.00441 -0.01008 -0.04200 -0.05251 -2.92405 D15 -2.02659 -0.00172 -0.02084 -0.01489 -0.03555 -2.06215 D16 -2.55972 -0.00434 -0.03283 -0.00442 -0.03648 -2.59620 D17 1.98149 0.00449 0.00970 0.02267 0.03239 2.01388 D18 1.44836 0.00186 -0.00228 0.03313 0.03146 1.47982 D19 0.11415 -0.00125 -0.00697 -0.05298 -0.05965 0.05450 D20 -3.09517 -0.00086 0.00524 -0.00401 0.00151 -3.09366 D21 2.24079 -0.00123 0.00355 0.02099 0.02491 2.26570 D22 -0.96853 -0.00085 0.01577 0.06997 0.08608 -0.88245 D23 -1.44006 0.00133 -0.00395 -0.05637 -0.06033 -1.50039 D24 1.63381 0.00171 0.00827 -0.00740 0.00083 1.63464 D25 -1.40959 0.00161 0.01373 -0.10268 -0.08835 -1.49794 D26 1.66428 0.00199 0.02594 -0.05371 -0.02719 1.63709 D27 -2.13620 0.00213 -0.00106 0.02017 0.01929 -2.11691 D28 2.11720 0.00024 -0.00678 -0.00197 -0.00553 2.11166 D29 0.03025 0.00094 0.01708 0.07488 0.08814 0.11839 D30 0.77806 0.00542 0.01787 0.00582 0.02430 0.80236 D31 0.18756 -0.00165 0.01297 -0.03281 -0.01879 0.16878 D32 2.22082 -0.00266 -0.00599 -0.04359 -0.04682 2.17401 D33 2.73203 -0.00315 0.05125 -0.10389 -0.05343 2.67860 D34 1.98519 0.00141 0.02564 -0.04389 -0.01747 1.96772 D35 -2.26473 0.00039 0.00668 -0.05467 -0.04550 -2.31023 D36 -1.75352 -0.00010 0.06392 -0.11497 -0.05212 -1.80564 D37 -2.08399 -0.00038 -0.00928 -0.11530 -0.12084 -2.20482 D38 -0.05073 -0.00139 -0.02824 -0.12608 -0.14887 -0.19959 D39 0.46048 -0.00188 0.02900 -0.18639 -0.15548 0.30500 D40 -0.13776 0.00074 -0.00516 0.08967 0.08503 -0.05273 D41 3.06663 0.00011 -0.01681 0.04375 0.02822 3.09485 D42 0.02120 0.00312 0.03528 0.07889 0.11191 0.13311 D43 2.22020 0.00038 0.02545 0.02310 0.04697 2.26717 D44 -1.11207 0.00162 0.02932 0.00725 0.03806 -1.07402 D45 2.95079 -0.00123 0.01468 -0.02658 -0.01218 2.93860 D46 -0.04060 -0.00101 -0.02222 -0.10399 -0.13038 -0.17098 D47 2.07587 -0.00042 -0.01660 -0.04076 -0.05827 2.01760 D48 -2.19744 -0.00072 -0.01798 -0.06837 -0.08770 -2.28513 D49 0.42072 -0.00088 -0.02045 0.06891 0.04921 0.46993 D50 2.49605 -0.00183 -0.03591 0.08678 0.05120 2.54724 D51 -1.72562 -0.00190 -0.03446 0.08544 0.05153 -1.67409 D52 -0.26689 0.00389 -0.01977 0.07577 0.05650 -0.21039 D53 1.80844 0.00294 -0.03523 0.09363 0.05848 1.86692 D54 -2.41323 0.00287 -0.03377 0.09230 0.05882 -2.35441 D55 1.88237 0.00078 -0.03062 0.05541 0.02429 1.90666 D56 -2.32549 -0.00018 -0.04607 0.07327 0.02628 -2.29921 D57 -0.26397 -0.00024 -0.04462 0.07194 0.02661 -0.23736 D58 -2.38214 0.00013 -0.03736 0.05672 0.01917 -2.36296 D59 -0.30681 -0.00082 -0.05281 0.07459 0.02116 -0.28565 D60 1.75471 -0.00089 -0.05136 0.07325 0.02149 1.77620 D61 0.01839 0.00049 0.00975 0.04810 0.06223 0.08063 D62 -1.93903 -0.00138 0.01527 -0.05039 -0.03377 -1.97280 D63 2.04163 -0.00008 -0.00335 0.01907 0.01712 2.05876 D64 1.31032 -0.00243 0.02518 0.03287 0.06108 1.37140 D65 -0.64710 -0.00430 0.03071 -0.06562 -0.03493 -0.68203 D66 -2.94962 -0.00300 0.01208 0.00383 0.01597 -2.93365 D67 -0.84643 0.00040 0.04687 0.00653 0.05523 -0.79121 D68 -2.80386 -0.00147 0.05239 -0.09196 -0.04078 -2.84464 D69 1.17681 -0.00016 0.03377 -0.02250 0.01012 1.18693 D70 -2.83423 0.00054 0.04298 -0.01308 0.03170 -2.80254 D71 1.49153 -0.00133 0.04850 -0.11157 -0.06431 1.42722 D72 -0.81099 -0.00003 0.02988 -0.04212 -0.01341 -0.82441 D73 -0.87473 -0.00249 0.00197 -0.11147 -0.10952 -0.98425 D74 1.03067 0.00108 0.00280 -0.03602 -0.03498 0.99569 D75 -2.89893 -0.00076 0.01404 -0.05934 -0.04674 -2.94567 D76 -2.97910 -0.00208 0.01395 -0.12254 -0.10771 -3.08681 D77 -1.07370 0.00148 0.01478 -0.04709 -0.03317 -1.10688 D78 1.27988 -0.00035 0.02602 -0.07041 -0.04494 1.23494 D79 1.27564 -0.00212 0.01280 -0.11931 -0.10599 1.16965 D80 -3.10214 0.00144 0.01362 -0.04386 -0.03145 -3.13359 D81 -0.74856 -0.00039 0.02486 -0.06718 -0.04321 -0.79177 D82 -0.88317 -0.00270 0.01770 0.00428 0.02136 -0.86181 D83 2.33225 -0.00175 -0.00917 -0.03481 -0.04421 2.28804 D84 3.05632 0.00044 0.00545 0.03774 0.04238 3.09870 D85 -0.01144 0.00139 -0.02141 -0.00134 -0.02319 -0.03463 D86 0.96778 0.00125 0.01234 -0.03798 -0.02537 0.94241 D87 -2.01820 0.00004 0.01233 -0.04568 -0.03322 -2.05142 D88 -0.08741 0.00271 -0.01216 -0.00022 -0.01209 -0.09949 D89 -3.07338 0.00150 -0.01217 -0.00791 -0.01993 -3.09332 D90 2.98065 0.00169 0.01437 0.03855 0.05310 3.03375 D91 -0.00532 0.00048 0.01436 0.03086 0.04525 0.03993 D92 -1.47921 -0.00138 -0.00816 -0.02143 -0.02973 -1.50894 D93 0.88627 0.00138 -0.01323 0.02982 0.01662 0.90289 D94 -3.11815 0.00015 0.00960 -0.03774 -0.02812 3.13692 D95 1.50970 -0.00028 -0.00758 -0.01430 -0.02188 1.48782 D96 -2.40800 0.00248 -0.01265 0.03695 0.02447 -2.38353 D97 -0.12923 0.00125 0.01018 -0.03061 -0.02027 -0.14950 Item Value Threshold Converged? Maximum Force 0.012189 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.189260 0.001800 NO RMS Displacement 0.041184 0.001200 NO Predicted change in Energy=-4.854336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405438 1.257151 0.170529 2 6 0 0.798184 0.080019 0.842032 3 6 0 -0.692566 0.320367 0.920695 4 6 0 -0.849324 1.696009 0.313436 5 8 0 0.387021 2.163577 -0.134824 6 1 0 1.318984 -0.198466 1.746291 7 1 0 -1.174409 0.291878 1.920929 8 8 0 -1.846051 2.353600 0.189157 9 8 0 2.553255 1.479132 -0.111122 10 6 0 -0.955986 -0.731292 -1.484895 11 6 0 0.505571 -1.257037 -1.567034 12 6 0 1.064202 -1.529064 -0.174808 13 6 0 0.233623 -2.481696 0.569018 14 6 0 -1.088236 -2.221712 0.588105 15 6 0 -1.512442 -0.928517 -0.038013 16 1 0 0.535912 -2.200564 -2.128446 17 1 0 1.149500 -0.550419 -2.099998 18 1 0 -1.044395 0.338027 -1.751919 19 1 0 -1.553614 -1.254622 -2.239318 20 1 0 0.668331 -3.339294 1.078281 21 1 0 -1.797733 -2.830824 1.142496 22 1 0 -2.591287 -0.765384 -0.002113 23 1 0 2.137265 -1.712601 -0.157875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485030 0.000000 3 C 2.417009 1.512048 0.000000 4 C 2.301515 2.367513 1.511862 0.000000 5 O 1.397148 2.337630 2.382657 1.395746 0.000000 6 H 2.146933 1.080033 2.235426 3.216158 3.160126 7 H 3.263627 2.258323 1.110609 2.159004 3.188642 8 O 3.431432 3.547872 2.449431 1.200557 2.264439 9 O 1.202533 2.438502 3.597601 3.435815 2.271914 10 C 3.502950 3.024885 2.638606 3.022774 3.465058 11 C 3.185912 2.770730 3.180021 3.753983 3.710241 12 C 2.828196 1.921946 2.776104 3.781674 3.754433 13 C 3.938391 2.637357 2.972047 4.323346 4.700797 14 C 4.300613 2.986808 2.594096 3.934598 4.682923 15 C 3.651665 2.670321 1.775114 2.729721 3.630203 16 H 4.242306 3.754143 4.142646 4.802598 4.800253 17 H 2.913436 3.029260 3.643633 3.855697 3.436431 18 H 3.246888 3.192217 2.695731 2.479487 2.827823 19 H 4.568627 4.099627 3.634237 3.964694 4.458592 20 H 4.742852 3.429924 3.907684 5.314371 5.642016 21 H 5.283613 3.911786 3.346729 4.698833 5.598994 22 H 4.482663 3.593856 2.373936 3.031907 4.179324 23 H 3.076175 2.450804 3.647495 4.556366 4.253075 6 7 8 9 10 6 H 0.000000 7 H 2.547144 0.000000 8 O 4.353752 2.775038 0.000000 9 O 2.790653 4.408433 4.495414 0.000000 10 C 3.987474 3.562895 3.620943 4.368981 0.000000 11 C 3.572161 4.169815 4.653067 3.714743 1.555411 12 C 2.350750 3.566416 4.865914 3.357168 2.536518 13 C 2.788749 3.391598 5.277256 4.640199 2.949176 14 C 3.351063 2.846398 4.654774 5.238857 2.556594 15 C 3.425447 2.332614 3.306840 4.725675 1.562692 16 H 4.431161 5.053208 5.637858 4.656118 2.190589 17 H 3.866074 4.719944 4.758874 3.169422 2.200941 18 H 4.255685 3.675438 2.910836 4.115510 1.105695 19 H 5.025173 4.454561 4.359160 5.372988 1.095531 20 H 3.276337 4.158264 6.286629 5.308940 4.001243 21 H 4.124051 3.278073 5.271569 6.251270 3.466952 22 H 4.320709 2.612171 3.212480 5.613916 2.207717 23 H 2.566717 4.393922 5.702739 3.219068 3.506016 11 12 13 14 15 11 C 0.000000 12 C 1.524586 0.000000 13 C 2.477188 1.466508 0.000000 14 C 2.848762 2.386375 1.347319 0.000000 15 C 2.553077 2.649238 2.414456 1.498109 0.000000 16 H 1.098338 2.132300 2.728869 3.165116 3.191202 17 H 1.094534 2.161337 3.419401 3.876413 3.388314 18 H 2.231772 3.227923 3.869227 3.468414 2.181896 19 H 2.166151 3.345217 3.547771 3.024262 2.225709 20 H 3.370456 2.236935 1.088023 2.138876 3.437111 21 H 3.888903 3.408891 2.139433 1.087084 2.256937 22 H 3.504459 3.738399 3.354405 2.174491 1.091700 23 H 2.203564 1.088778 2.178011 3.349558 3.734905 16 17 18 19 20 16 H 0.000000 17 H 1.760761 0.000000 18 H 3.013899 2.392419 0.000000 19 H 2.296349 2.796808 1.741663 0.000000 20 H 3.405487 4.255679 4.946327 4.504371 0.000000 21 H 4.067209 4.939656 4.357381 3.739074 2.518757 22 H 4.044801 4.294278 2.583063 2.514201 4.291547 23 H 2.585651 2.469451 4.107190 4.262011 2.516342 21 22 23 21 H 0.000000 22 H 2.491164 0.000000 23 H 4.292505 4.825006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.437220 1.210779 -0.199506 2 6 0 0.230214 0.715826 -0.909062 3 6 0 0.268163 -0.795268 -0.871079 4 6 0 1.570532 -1.086542 -0.160641 5 8 0 2.175558 0.107272 0.235409 6 1 0 0.080328 1.199087 -1.863245 7 1 0 0.233725 -1.343293 -1.836447 8 8 0 2.076633 -2.149333 0.075313 9 8 0 1.797245 2.337045 0.019570 10 6 0 -0.951596 -0.734481 1.467882 11 6 0 -1.275941 0.785834 1.415489 12 6 0 -1.385082 1.268750 -0.026469 13 6 0 -2.396411 0.517877 -0.777502 14 6 0 -2.319452 -0.824401 -0.690139 15 6 0 -1.136399 -1.367646 0.051212 16 1 0 -2.238256 0.983248 1.906738 17 1 0 -0.520844 1.368897 1.952026 18 1 0 0.077608 -0.943337 1.813829 19 1 0 -1.596080 -1.198770 2.222376 20 1 0 -3.154313 1.022626 -1.372992 21 1 0 -2.985848 -1.486801 -1.236852 22 1 0 -1.120877 -2.458194 0.098879 23 1 0 -1.418414 2.352294 -0.127755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410456 0.8510047 0.6467704 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.2983150372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.717046321 A.U. after 13 cycles Convg = 0.7495D-08 -V/T = 2.0098 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 0.002375896 0.002363294 -0.002225446 2 6 0.001591111 -0.049307478 -0.019762498 3 6 -0.015912870 -0.026285431 -0.011524203 4 6 -0.005431732 0.002174276 -0.000750959 5 8 -0.001749401 0.000686404 -0.002370375 6 1 0.002049258 0.001445806 0.005795055 7 1 0.008020488 -0.000360046 -0.010400299 8 8 0.002762081 -0.001176120 -0.000293581 9 8 -0.005235493 -0.000416795 0.000876694 10 6 -0.000245776 -0.000509102 0.002592256 11 6 -0.000202599 0.007077961 -0.002768373 12 6 -0.001802022 0.041194493 0.022728836 13 6 -0.006205728 -0.006790326 -0.000194180 14 6 0.000646349 0.007054630 0.000297355 15 6 0.017384116 0.023193739 0.009101511 16 1 0.000038586 0.001161284 0.000418107 17 1 0.000303219 0.000386008 -0.000576855 18 1 0.003679996 -0.006613165 0.001170343 19 1 -0.004105927 -0.002085113 0.005057754 20 1 0.000576101 0.000805865 0.000072954 21 1 -0.000571825 0.000174535 -0.001104871 22 1 0.001543866 0.004513881 0.002900385 23 1 0.000492306 0.001311398 0.000960394 ------------------------------------------------------------------- Cartesian Forces: Max 0.049307478 RMS 0.010560450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025665325 RMS 0.003853107 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.65D-03 DEPred=-4.85D-03 R= 3.40D-01 Trust test= 3.40D-01 RLast= 6.52D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00453 0.00553 0.00795 0.00923 Eigenvalues --- 0.00974 0.01044 0.01225 0.01301 0.01677 Eigenvalues --- 0.01747 0.01998 0.02056 0.02135 0.02571 Eigenvalues --- 0.03189 0.03523 0.03726 0.03993 0.04628 Eigenvalues --- 0.04715 0.05265 0.05876 0.06105 0.06452 Eigenvalues --- 0.06862 0.07223 0.07471 0.07945 0.08397 Eigenvalues --- 0.08962 0.10949 0.11756 0.13038 0.14232 Eigenvalues --- 0.15376 0.16923 0.18260 0.20058 0.21082 Eigenvalues --- 0.22866 0.23503 0.24268 0.26825 0.27811 Eigenvalues --- 0.30328 0.31102 0.31784 0.32275 0.33550 Eigenvalues --- 0.35237 0.35714 0.35759 0.35971 0.36873 Eigenvalues --- 0.40068 0.41061 0.49544 0.54608 0.92316 Eigenvalues --- 0.979671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.13336056D-03 EMin= 3.48339553D-03 Quartic linear search produced a step of -0.36379. Iteration 1 RMS(Cart)= 0.02740619 RMS(Int)= 0.00106455 Iteration 2 RMS(Cart)= 0.00087838 RMS(Int)= 0.00049157 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00049157 Iteration 1 RMS(Cart)= 0.00005863 RMS(Int)= 0.00006238 Iteration 2 RMS(Cart)= 0.00003068 RMS(Int)= 0.00006968 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00007844 Iteration 4 RMS(Cart)= 0.00000869 RMS(Int)= 0.00008410 Iteration 5 RMS(Cart)= 0.00000471 RMS(Int)= 0.00008737 Iteration 6 RMS(Cart)= 0.00000259 RMS(Int)= 0.00008921 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.00009022 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00009078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80630 0.00325 -0.00352 0.02570 0.02213 2.82843 R2 2.64023 0.00135 0.01074 -0.00672 0.00405 2.64427 R3 2.27246 -0.00529 -0.00227 -0.00433 -0.00660 2.26586 R4 2.85736 0.00032 -0.01048 0.00899 -0.00124 2.85612 R5 2.04097 0.00727 -0.00968 0.03463 0.02527 2.06623 R6 3.63195 -0.02567 0.00000 0.00000 0.00001 3.63196 R7 2.85701 0.00108 0.00633 -0.01371 -0.00738 2.84962 R8 2.09875 -0.00760 0.00177 -0.07217 -0.06948 2.02926 R9 4.98624 -0.00828 -0.01421 0.03040 0.01527 5.00151 R10 3.35448 -0.01745 0.00000 0.00000 0.00001 3.35449 R11 5.09419 -0.00212 -0.00600 0.02522 0.01961 5.11380 R12 2.63758 -0.00191 -0.00437 0.00522 0.00094 2.63852 R13 2.26872 -0.00290 -0.00187 -0.00139 -0.00326 2.26547 R14 4.44227 -0.00865 -0.01451 0.04802 0.03315 4.47542 R15 5.26997 -0.00534 -0.03743 0.03676 -0.00069 5.26928 R16 4.40800 -0.01020 0.04132 -0.01679 0.02282 4.43082 R17 2.93930 -0.00474 -0.00212 -0.02861 -0.03101 2.90829 R18 2.95306 -0.00763 -0.02869 0.01897 -0.00991 2.94315 R19 2.08946 -0.00915 -0.01017 -0.00240 -0.01308 2.07639 R20 2.07025 -0.00025 -0.00113 0.00060 -0.00052 2.06973 R21 2.88105 0.00298 0.00792 -0.01357 -0.00555 2.87550 R22 2.07556 -0.00121 -0.00145 -0.00152 -0.00297 2.07259 R23 2.06837 0.00071 0.00068 0.00006 0.00074 2.06911 R24 2.77130 0.00665 0.00465 0.00826 0.01270 2.78400 R25 2.05749 0.00028 -0.00060 0.00134 0.00075 2.05824 R26 2.54606 -0.00373 0.00322 -0.00290 0.00013 2.54619 R27 2.05607 -0.00037 -0.00023 -0.00182 -0.00205 2.05402 R28 2.83101 -0.00534 -0.00639 -0.00353 -0.00994 2.82108 R29 2.05429 -0.00029 0.00012 -0.00024 -0.00012 2.05417 R30 2.06301 -0.00076 -0.00134 0.00125 -0.00009 2.06293 A1 1.89127 0.00248 -0.00341 0.01603 0.01264 1.90391 A2 2.26861 -0.00046 0.00579 -0.00814 -0.00236 2.26624 A3 2.12329 -0.00202 -0.00241 -0.00789 -0.01030 2.11299 A4 1.87621 -0.00436 0.00475 -0.03596 -0.03099 1.84522 A5 1.96687 0.00198 0.03409 -0.00266 0.03142 1.99829 A6 2.06331 -0.00052 -0.01723 0.02908 0.01215 2.07546 A7 1.79873 0.00318 -0.00060 0.03126 0.03084 1.82956 A8 2.06068 -0.00378 -0.03487 -0.00400 -0.03960 2.02108 A9 1.55844 0.00054 0.00282 -0.00366 -0.00115 1.55728 A10 1.64901 -0.00012 -0.00684 -0.01371 -0.02054 1.62847 A11 1.91782 0.00003 0.02135 -0.03339 -0.01073 1.90709 A12 1.55691 -0.00480 -0.01365 0.00339 -0.01007 1.54684 A13 1.13987 -0.00331 -0.01196 0.00630 -0.00437 1.13550 A14 2.44580 0.00515 0.02372 0.01836 0.04304 2.48884 A15 2.56155 0.00443 0.04218 0.02091 0.06354 2.62509 A16 1.91981 -0.00066 -0.00120 -0.01362 -0.01461 1.90519 A17 2.24727 0.00116 -0.00407 0.01806 0.01402 2.26129 A18 2.11609 -0.00051 0.00454 -0.00447 0.00011 2.11620 A19 1.93709 -0.00067 -0.00240 0.00224 0.00000 1.93708 A20 0.93907 -0.00834 0.00572 -0.01849 -0.01251 0.92656 A21 1.23448 -0.00633 0.01299 -0.02260 -0.00974 1.22474 A22 0.82296 -0.00516 -0.01818 -0.00219 -0.02055 0.80241 A23 1.65997 -0.00094 0.01219 -0.00228 0.00995 1.66992 A24 0.71014 -0.00439 0.00159 -0.00706 -0.00527 0.70487 A25 2.63145 -0.00571 -0.02765 -0.03621 -0.06439 2.56707 A26 1.91860 0.00056 0.01629 0.01442 0.03056 1.94916 A27 1.97064 -0.00476 -0.01491 -0.06474 -0.07939 1.89124 A28 1.89101 0.00573 0.01439 0.04088 0.05636 1.94737 A29 1.89356 0.00079 0.00825 0.01276 0.02122 1.91477 A30 1.96391 -0.00160 -0.02711 -0.02636 -0.05419 1.90972 A31 1.82560 -0.00096 0.00143 0.02080 0.02307 1.84868 A32 1.93520 -0.00148 -0.01085 -0.00415 -0.01451 1.92069 A33 1.92124 0.00085 0.00444 0.00828 0.01248 1.93373 A34 1.93940 -0.00010 0.00185 -0.00223 -0.00062 1.93878 A35 1.87903 -0.00001 0.00269 -0.01950 -0.01662 1.86241 A36 1.92227 0.00114 0.00563 0.01288 0.01809 1.94036 A37 1.86444 -0.00034 -0.00332 0.00456 0.00141 1.86585 A38 2.32540 0.00681 0.01389 0.00460 0.01897 2.34436 A39 1.54668 -0.00300 -0.00386 -0.03764 -0.04055 1.50613 A40 1.95148 -0.00327 -0.01605 0.02046 0.00375 1.95523 A41 1.98822 -0.00031 0.01265 -0.00827 0.00424 1.99246 A42 2.02728 0.00150 0.00556 0.02176 0.02683 2.05412 A43 1.79043 -0.00032 -0.00432 -0.00085 -0.00500 1.78543 A44 1.86737 -0.00199 -0.01613 -0.02938 -0.04503 1.82234 A45 2.02361 -0.00393 0.00426 -0.01218 -0.00768 2.01593 A46 2.12133 0.00201 0.00167 -0.01263 -0.01120 2.11013 A47 2.13821 0.00189 -0.00680 0.02469 0.01779 2.15601 A48 2.02468 0.00148 -0.00032 0.00732 0.00730 2.03198 A49 2.14056 -0.00043 -0.00033 0.00202 0.00158 2.14214 A50 2.10832 -0.00101 0.00027 -0.00829 -0.00823 2.10009 A51 2.29153 0.00455 -0.00275 -0.01109 -0.01256 2.27897 A52 1.63043 -0.00214 -0.01763 0.02475 0.00615 1.63659 A53 1.60822 -0.00155 0.00711 -0.06202 -0.05465 1.55356 A54 1.97695 -0.00016 -0.00391 -0.01852 -0.02235 1.95460 A55 1.94280 -0.00080 0.00661 0.04874 0.05505 1.99785 A56 1.97694 -0.00011 0.01144 0.01194 0.02255 1.99949 D1 0.00880 -0.00104 -0.01235 -0.00315 -0.01580 -0.00699 D2 -2.29516 0.00176 -0.02244 -0.00976 -0.03072 -2.32588 D3 -3.12527 -0.00086 -0.00933 -0.00323 -0.01317 -3.13844 D4 0.85395 0.00193 -0.01942 -0.00984 -0.02809 0.82586 D5 0.02710 0.00117 0.02707 0.00319 0.03065 0.05775 D6 -3.12126 0.00102 0.02444 0.00324 0.02832 -3.09294 D7 -0.03720 0.00052 -0.00520 0.00137 -0.00378 -0.04097 D8 -2.15409 0.00029 -0.01161 0.02259 0.01049 -2.14360 D9 1.51647 -0.00434 -0.01855 0.00349 -0.01501 1.50146 D10 1.10902 -0.00297 -0.01899 0.00425 -0.01446 1.09456 D11 2.21291 -0.00123 0.03290 -0.01195 0.02128 2.23419 D12 0.09602 -0.00146 0.02648 0.00926 0.03555 0.13157 D13 -2.51660 -0.00609 0.01955 -0.00983 0.01004 -2.50656 D14 -2.92405 -0.00471 0.01910 -0.00908 0.01060 -2.91346 D15 -2.06215 0.00054 0.01293 0.00014 0.01349 -2.04866 D16 -2.59620 -0.00310 0.01327 -0.00550 0.00802 -2.58818 D17 2.01388 0.00543 -0.01178 0.02855 0.01649 2.03037 D18 1.47982 0.00179 -0.01145 0.02290 0.01102 1.49085 D19 0.05450 0.00025 0.02170 0.00067 0.02214 0.07663 D20 -3.09366 -0.00032 -0.00055 -0.00497 -0.00584 -3.09950 D21 2.26570 -0.00228 -0.00906 -0.00329 -0.01242 2.25328 D22 -0.88245 -0.00285 -0.03131 -0.00893 -0.04040 -0.92285 D23 -1.50039 0.00086 0.02195 0.00419 0.02655 -1.47384 D24 1.63464 0.00029 -0.00030 -0.00145 -0.00143 1.63321 D25 -1.49794 0.00265 0.03214 0.02910 0.06115 -1.43679 D26 1.63709 0.00208 0.00989 0.02346 0.03317 1.67026 D27 -2.11691 -0.00256 -0.00702 -0.00148 -0.00783 -2.12473 D28 2.11166 -0.00421 0.00201 -0.01372 -0.01338 2.09828 D29 0.11839 -0.00034 -0.03206 0.01221 -0.01934 0.09905 D30 0.80236 0.00193 -0.00884 0.02502 0.01833 0.82069 D31 0.16878 -0.00380 0.00683 -0.04065 -0.03433 0.13444 D32 2.17401 0.00020 0.01703 -0.01169 0.00475 2.17876 D33 2.67860 -0.00264 0.01944 -0.00665 0.01230 2.69091 D34 1.96772 -0.00055 0.00636 -0.00938 -0.00328 1.96444 D35 -2.31023 0.00345 0.01655 0.01958 0.03581 -2.27443 D36 -1.80564 0.00061 0.01896 0.02462 0.04336 -1.76228 D37 -2.20482 -0.00354 0.04396 -0.04891 -0.00546 -2.21029 D38 -0.19959 0.00046 0.05416 -0.01995 0.03363 -0.16597 D39 0.30500 -0.00238 0.05656 -0.01491 0.04118 0.34618 D40 -0.05273 -0.00078 -0.03093 -0.00176 -0.03252 -0.08525 D41 3.09485 -0.00027 -0.01026 0.00327 -0.00736 3.08749 D42 0.13311 -0.00043 -0.04071 0.04186 0.00195 0.13506 D43 2.26717 -0.00034 -0.01709 -0.00910 -0.02608 2.24108 D44 -1.07402 0.00021 -0.01385 0.01407 0.00034 -1.07367 D45 2.93860 -0.00075 0.00443 0.00154 0.00596 2.94456 D46 -0.17098 0.00071 0.04743 -0.01219 0.03619 -0.13479 D47 2.01760 0.00125 0.02120 -0.02003 0.00135 2.01896 D48 -2.28513 0.00088 0.03190 -0.01144 0.02021 -2.26492 D49 0.46993 -0.00254 -0.01790 0.03525 0.01708 0.48702 D50 2.54724 -0.00293 -0.01862 0.01371 -0.00474 2.54250 D51 -1.67409 -0.00288 -0.01875 0.02322 0.00461 -1.66948 D52 -0.21039 0.00293 -0.02055 0.04854 0.02798 -0.18241 D53 1.86692 0.00253 -0.02128 0.02700 0.00616 1.87308 D54 -2.35441 0.00258 -0.02140 0.03651 0.01551 -2.33890 D55 1.90666 0.00111 -0.00884 0.03110 0.02192 1.92858 D56 -2.29921 0.00071 -0.00956 0.00956 0.00009 -2.29912 D57 -0.23736 0.00076 -0.00968 0.01907 0.00944 -0.22792 D58 -2.36296 0.00082 -0.00697 0.04539 0.03703 -2.32593 D59 -0.28565 0.00042 -0.00770 0.02385 0.01521 -0.27044 D60 1.77620 0.00047 -0.00782 0.03336 0.02456 1.80076 D61 0.08063 -0.00046 -0.02264 0.00293 -0.02008 0.06054 D62 -1.97280 -0.00109 0.01229 -0.00445 0.00787 -1.96494 D63 2.05876 -0.00011 -0.00623 -0.04758 -0.05404 2.00472 D64 1.37140 -0.00592 -0.02222 -0.02491 -0.04785 1.32355 D65 -0.68203 -0.00654 0.01271 -0.03229 -0.01990 -0.70193 D66 -2.93365 -0.00557 -0.00581 -0.07542 -0.08180 -3.01546 D67 -0.79121 -0.00088 -0.02009 0.03792 0.01752 -0.77368 D68 -2.84464 -0.00150 0.01484 0.03054 0.04548 -2.79916 D69 1.18693 -0.00053 -0.00368 -0.01259 -0.01643 1.17050 D70 -2.80254 0.00070 -0.01153 0.01956 0.00775 -2.79478 D71 1.42722 0.00007 0.02340 0.01218 0.03571 1.46293 D72 -0.82441 0.00105 0.00488 -0.03095 -0.02620 -0.85061 D73 -0.98425 0.00047 0.03984 -0.05129 -0.01145 -0.99569 D74 0.99569 0.00121 0.01273 -0.02877 -0.01538 0.98031 D75 -2.94567 -0.00018 0.01701 0.01575 0.03324 -2.91243 D76 -3.08681 0.00031 0.03918 -0.04667 -0.00802 -3.09484 D77 -1.10688 0.00105 0.01207 -0.02415 -0.01196 -1.11883 D78 1.23494 -0.00034 0.01635 0.02037 0.03667 1.27161 D79 1.16965 0.00012 0.03856 -0.04798 -0.00977 1.15988 D80 -3.13359 0.00086 0.01144 -0.02546 -0.01371 3.13588 D81 -0.79177 -0.00053 0.01572 0.01905 0.03492 -0.75686 D82 -0.86181 -0.00463 -0.00777 -0.00284 -0.01014 -0.87195 D83 2.28804 -0.00127 0.01608 0.01477 0.03068 2.31872 D84 3.09870 -0.00225 -0.01542 -0.03374 -0.04910 3.04960 D85 -0.03463 0.00112 0.00844 -0.01613 -0.00828 -0.04291 D86 0.94241 0.00187 0.00923 0.00859 0.01771 0.96012 D87 -2.05142 0.00166 0.01209 0.00122 0.01328 -2.03814 D88 -0.09949 0.00351 0.00440 0.00187 0.00616 -0.09334 D89 -3.09332 0.00330 0.00725 -0.00549 0.00172 -3.09160 D90 3.03375 0.00011 -0.01932 -0.01612 -0.03602 2.99774 D91 0.03993 -0.00010 -0.01646 -0.02348 -0.04045 -0.00052 D92 -1.50894 -0.00023 0.01082 0.00662 0.01727 -1.49168 D93 0.90289 0.00375 -0.00605 0.00004 -0.00602 0.89687 D94 3.13692 0.00240 0.01023 0.06253 0.07266 -3.07360 D95 1.48782 0.00003 0.00796 0.01474 0.02244 1.51026 D96 -2.38353 0.00401 -0.00890 0.00817 -0.00085 -2.38438 D97 -0.14950 0.00266 0.00737 0.07066 0.07784 -0.07167 Item Value Threshold Converged? Maximum Force 0.011903 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.156715 0.001800 NO RMS Displacement 0.027567 0.001200 NO Predicted change in Energy=-3.086159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386880 1.239776 0.169842 2 6 0 0.796252 0.055332 0.868756 3 6 0 -0.691237 0.315880 0.930382 4 6 0 -0.870467 1.678023 0.308794 5 8 0 0.361235 2.129005 -0.169768 6 1 0 1.319655 -0.239387 1.782387 7 1 0 -1.125648 0.314565 1.912430 8 8 0 -1.867926 2.328139 0.168698 9 8 0 2.528672 1.476444 -0.109436 10 6 0 -0.940963 -0.747003 -1.480605 11 6 0 0.511484 -1.246420 -1.578076 12 6 0 1.060485 -1.528622 -0.187257 13 6 0 0.223665 -2.489187 0.552639 14 6 0 -1.095131 -2.213900 0.573642 15 6 0 -1.513633 -0.920209 -0.042656 16 1 0 0.562213 -2.190160 -2.134562 17 1 0 1.140256 -0.527159 -2.113027 18 1 0 -0.961465 0.314878 -1.762199 19 1 0 -1.592214 -1.260224 -2.196189 20 1 0 0.670082 -3.329305 1.078326 21 1 0 -1.813077 -2.818103 1.122371 22 1 0 -2.578147 -0.696770 0.050037 23 1 0 2.140275 -1.667325 -0.153923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496740 0.000000 3 C 2.398036 1.511392 0.000000 4 C 2.303689 2.392621 1.507955 0.000000 5 O 1.399289 2.359638 2.367583 1.396243 0.000000 6 H 2.189234 1.093403 2.253424 3.262602 3.215394 7 H 3.194594 2.202308 1.073840 2.120326 3.136648 8 O 3.431953 3.571216 2.452335 1.198834 2.263487 9 O 1.199039 2.444932 3.577141 3.430699 2.264345 10 C 3.477085 3.030042 2.646685 3.014577 3.418397 11 C 3.162705 2.786151 3.190561 3.744654 3.660519 12 C 2.810352 1.921950 2.778458 3.775872 3.723908 13 C 3.924891 2.627235 2.974581 4.315348 4.676376 14 C 4.272156 2.968811 2.586538 3.907389 4.640527 15 C 3.622660 2.667943 1.775121 2.699628 3.581759 16 H 4.213646 3.757250 4.152740 4.794309 4.749315 17 H 2.897305 3.057558 3.650673 3.843313 3.382061 18 H 3.178513 3.174722 2.706108 2.481020 2.752532 19 H 4.552263 4.102358 3.615426 3.927996 4.405589 20 H 4.713348 3.393465 3.893899 5.295168 5.607698 21 H 5.254848 3.889672 3.334252 4.665359 5.556180 22 H 4.414296 3.552820 2.315361 2.936456 4.083294 23 H 3.020540 2.412429 3.623020 4.524381 4.192535 6 7 8 9 10 6 H 0.000000 7 H 2.510634 0.000000 8 O 4.399643 2.765151 0.000000 9 O 2.825737 4.334969 4.486961 0.000000 10 C 4.001898 3.560017 3.610535 4.343062 0.000000 11 C 3.599995 4.159387 4.635761 3.693228 1.538999 12 C 2.368289 3.547562 4.855605 3.345451 2.507881 13 C 2.788382 3.395689 5.265814 4.634396 2.919870 14 C 3.345289 2.861192 4.625074 5.217009 2.528930 15 C 3.438287 2.344688 3.274441 4.699854 1.557449 16 H 4.440915 5.049818 5.623665 4.627318 2.184009 17 H 3.910147 4.695436 4.733725 3.155392 2.186266 18 H 4.251448 3.678295 2.933131 4.032606 1.098776 19 H 5.034893 4.424747 4.306397 5.368946 1.095254 20 H 3.235002 4.147067 6.267024 5.287755 3.976415 21 H 4.110889 3.303084 5.234148 6.229869 3.438826 22 H 4.289883 2.569253 3.109432 5.552287 2.241821 23 H 2.541991 4.343265 5.668641 3.167982 3.478664 11 12 13 14 15 11 C 0.000000 12 C 1.521649 0.000000 13 C 2.483396 1.473227 0.000000 14 C 2.854316 2.386473 1.347386 0.000000 15 C 2.562230 2.648991 2.415423 1.492851 0.000000 16 H 1.096766 2.116106 2.724900 3.175173 3.209046 17 H 1.094926 2.172068 3.434453 3.880753 3.388812 18 H 2.154328 3.157089 3.824368 3.445104 2.187958 19 H 2.192669 3.338360 3.516222 2.971288 2.181625 20 H 3.379354 2.235302 1.086938 2.148211 3.439325 21 H 3.894379 3.411048 2.140351 1.087019 2.246988 22 H 3.535349 3.740044 3.363855 2.185219 1.091654 23 H 2.204162 1.089172 2.201836 3.360945 3.731166 16 17 18 19 20 16 H 0.000000 17 H 1.760730 0.000000 18 H 2.955582 2.291143 0.000000 19 H 2.347367 2.830316 1.751324 0.000000 20 H 3.410563 4.272917 4.900062 4.485703 0.000000 21 H 4.079697 4.943521 4.342990 3.672684 2.535616 22 H 4.106647 4.305129 2.630836 2.516958 4.305649 23 H 2.585839 2.477520 4.017022 4.274114 2.538126 21 22 23 21 H 0.000000 22 H 2.497055 0.000000 23 H 4.310709 4.821523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.414590 1.214319 -0.207794 2 6 0 0.207266 0.722740 -0.943288 3 6 0 0.279186 -0.785873 -0.886519 4 6 0 1.568808 -1.083785 -0.163986 5 8 0 2.144484 0.115711 0.259456 6 1 0 0.035428 1.207900 -1.907975 7 1 0 0.279726 -1.289748 -1.834803 8 8 0 2.077170 -2.140167 0.086666 9 8 0 1.778218 2.336148 0.008931 10 6 0 -0.945535 -0.720178 1.458835 11 6 0 -1.260521 0.785840 1.424043 12 6 0 -1.388896 1.258749 -0.016545 13 6 0 -2.403551 0.492929 -0.761121 14 6 0 -2.297897 -0.847501 -0.674330 15 6 0 -1.106250 -1.374161 0.054511 16 1 0 -2.220903 0.994123 1.911055 17 1 0 -0.499371 1.359985 1.962439 18 1 0 0.086838 -0.849779 1.811987 19 1 0 -1.578418 -1.247452 2.180655 20 1 0 -3.147824 0.998279 -1.371130 21 1 0 -2.955692 -1.525076 -1.212669 22 1 0 -1.015335 -2.462011 0.049256 23 1 0 -1.386620 2.341775 -0.132074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419019 0.8598040 0.6533021 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3822174957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.718395367 A.U. after 13 cycles Convg = 0.4408D-08 -V/T = 2.0096 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 0.000031511 -0.000830704 0.003264869 2 6 0.003025146 -0.038086823 -0.024796504 3 6 -0.005300896 -0.027511067 -0.026268363 4 6 0.002956820 0.000118914 -0.004469674 5 8 -0.001435514 -0.000060828 -0.000801519 6 1 -0.002038141 0.005286712 -0.002539735 7 1 -0.006556353 -0.004053966 0.010098939 8 8 0.000058828 -0.000680165 0.001141300 9 8 0.001190542 -0.000063449 -0.000928018 10 6 -0.009229024 0.006571371 0.001151315 11 6 0.002231197 -0.002410683 -0.000179237 12 6 -0.000165247 0.041630044 0.028947231 13 6 -0.001342528 -0.001796630 -0.002985374 14 6 -0.002109473 0.002667088 0.002930940 15 6 0.022394878 0.027254860 0.018482657 16 1 0.000000660 0.000425915 -0.001378425 17 1 0.000400854 -0.000021812 0.000743103 18 1 -0.004394679 -0.002556569 0.000591730 19 1 0.000723342 -0.001556874 0.000844708 20 1 -0.000964635 -0.000888673 -0.000383852 21 1 0.000041004 -0.000301668 -0.000223390 22 1 0.000969546 -0.000459882 -0.003744584 23 1 -0.000487839 -0.002675112 0.000501883 ------------------------------------------------------------------- Cartesian Forces: Max 0.041630044 RMS 0.010891759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023323599 RMS 0.003436452 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -1.35D-03 DEPred=-3.09D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 3.56D-01 DXMaxT set to 1.50D+00 ITU= 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00447 0.00566 0.00800 0.00910 Eigenvalues --- 0.00973 0.01070 0.01252 0.01390 0.01675 Eigenvalues --- 0.01715 0.02023 0.02073 0.02174 0.02901 Eigenvalues --- 0.03189 0.03675 0.03741 0.04258 0.04644 Eigenvalues --- 0.04781 0.05609 0.05785 0.06135 0.06433 Eigenvalues --- 0.06900 0.07423 0.07545 0.07952 0.08685 Eigenvalues --- 0.09588 0.11230 0.11997 0.12978 0.13794 Eigenvalues --- 0.15497 0.17780 0.19331 0.20982 0.22286 Eigenvalues --- 0.22848 0.23481 0.24457 0.26765 0.27789 Eigenvalues --- 0.30298 0.31055 0.31758 0.32268 0.33543 Eigenvalues --- 0.35272 0.35672 0.35754 0.35971 0.36785 Eigenvalues --- 0.39266 0.41107 0.49578 0.54665 0.92342 Eigenvalues --- 0.979121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12487763D-03 EMin= 2.91125113D-03 Quartic linear search produced a step of -0.34775. Iteration 1 RMS(Cart)= 0.02802234 RMS(Int)= 0.00085925 Iteration 2 RMS(Cart)= 0.00084720 RMS(Int)= 0.00032192 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00032192 Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00003020 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00003381 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00003599 Iteration 5 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003717 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003779 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82843 -0.00149 -0.00770 0.01500 0.00741 2.83584 R2 2.64427 0.00111 -0.00141 -0.00340 -0.00489 2.63938 R3 2.26586 0.00133 0.00230 -0.00184 0.00045 2.26631 R4 2.85612 -0.00037 0.00043 -0.00622 -0.00567 2.85045 R5 2.06623 0.00265 -0.00879 0.00182 -0.00687 2.05937 R6 3.63196 -0.02332 0.00000 0.00000 -0.00001 3.63195 R7 2.84962 0.00052 0.00257 0.00700 0.00955 2.85917 R8 2.02926 0.01315 0.02416 0.01583 0.03978 2.06904 R9 5.00151 -0.01017 -0.00531 0.00633 0.00082 5.00233 R10 3.35449 -0.01814 0.00000 0.00000 -0.00001 3.35448 R11 5.11380 -0.00253 -0.00682 0.03009 0.02355 5.13735 R12 2.63852 -0.00014 -0.00033 -0.00557 -0.00608 2.63244 R13 2.26547 -0.00054 0.00113 -0.00136 -0.00023 2.26524 R14 4.47542 -0.01260 -0.01153 0.06903 0.05743 4.53285 R15 5.26928 -0.00486 0.00024 0.07952 0.08029 5.34957 R16 4.43082 -0.00558 -0.00793 0.03129 0.02388 4.45469 R17 2.90829 0.00276 0.01078 0.00765 0.01859 2.92688 R18 2.94315 -0.00185 0.00345 -0.02944 -0.02566 2.91749 R19 2.07639 -0.00461 0.00455 -0.01162 -0.00659 2.06980 R20 2.06973 -0.00025 0.00018 0.00213 0.00231 2.07204 R21 2.87550 0.00371 0.00193 0.01700 0.01849 2.89399 R22 2.07259 0.00033 0.00103 0.00018 0.00122 2.07380 R23 2.06911 -0.00014 -0.00026 -0.00001 -0.00027 2.06884 R24 2.78400 0.00257 -0.00442 -0.00196 -0.00696 2.77703 R25 2.05824 -0.00012 -0.00026 0.00080 0.00054 2.05878 R26 2.54619 -0.00267 -0.00004 -0.00639 -0.00651 2.53968 R27 2.05402 0.00011 0.00071 0.00017 0.00088 2.05490 R28 2.82108 -0.00257 0.00346 -0.00739 -0.00379 2.81729 R29 2.05417 0.00003 0.00004 -0.00097 -0.00093 2.05324 R30 2.06293 -0.00136 0.00003 -0.00142 -0.00139 2.06154 A1 1.90391 -0.00105 -0.00440 0.01230 0.00813 1.91204 A2 2.26624 0.00053 0.00082 -0.00633 -0.00566 2.26058 A3 2.11299 0.00052 0.00358 -0.00611 -0.00271 2.11029 A4 1.84522 0.00210 0.01078 -0.01897 -0.00848 1.83674 A5 1.99829 -0.00212 -0.01093 -0.01661 -0.02811 1.97017 A6 2.07546 -0.00297 -0.00423 0.00765 0.00384 2.07930 A7 1.82956 -0.00169 -0.01072 0.01529 0.00461 1.83417 A8 2.02108 -0.00126 0.01377 -0.01468 -0.00093 2.02015 A9 1.55728 0.00140 0.00040 0.01241 0.01277 1.57006 A10 1.62847 0.00141 0.00714 0.02894 0.03562 1.66409 A11 1.90709 0.00276 0.00373 0.01164 0.01497 1.92206 A12 1.54684 -0.00413 0.00350 -0.02369 -0.02022 1.52663 A13 1.13550 -0.00372 0.00152 -0.02072 -0.01902 1.11648 A14 2.48884 0.00147 -0.01497 0.00356 -0.01132 2.47752 A15 2.62509 0.00018 -0.02210 -0.01447 -0.03611 2.58898 A16 1.90519 0.00087 0.00508 -0.00584 -0.00071 1.90448 A17 2.26129 -0.00156 -0.00487 0.00577 0.00087 2.26216 A18 2.11620 0.00071 -0.00004 0.00027 0.00021 2.11641 A19 1.93708 -0.00027 0.00000 -0.00217 -0.00215 1.93494 A20 0.92656 -0.00572 0.00435 -0.03004 -0.02597 0.90059 A21 1.22474 -0.00444 0.00339 -0.04188 -0.03847 1.18627 A22 0.80241 -0.00467 0.00715 -0.01205 -0.00466 0.79775 A23 1.66992 -0.00328 -0.00346 -0.02356 -0.02708 1.64285 A24 0.70487 -0.00361 0.00183 -0.00451 -0.00264 0.70223 A25 2.56707 -0.00092 0.02239 -0.00915 0.01296 2.58002 A26 1.94916 -0.00331 -0.01063 -0.00214 -0.01303 1.93613 A27 1.89124 0.00076 0.02761 0.01242 0.04018 1.93142 A28 1.94737 0.00323 -0.01960 0.01950 -0.00052 1.94685 A29 1.91477 0.00009 -0.00738 -0.01278 -0.02035 1.89442 A30 1.90972 0.00215 0.01884 -0.01533 0.00408 1.91380 A31 1.84868 -0.00294 -0.00802 -0.00185 -0.01051 1.83816 A32 1.92069 0.00027 0.00505 -0.00213 0.00132 1.92201 A33 1.93373 -0.00043 -0.00434 -0.00235 -0.00628 1.92745 A34 1.93878 0.00036 0.00021 0.00415 0.00488 1.94366 A35 1.86241 0.00108 0.00578 0.00476 0.01105 1.87345 A36 1.94036 -0.00114 -0.00629 -0.00218 -0.00796 1.93240 A37 1.86585 -0.00014 -0.00049 -0.00227 -0.00303 1.86282 A38 2.34436 0.00282 -0.00660 -0.03729 -0.04465 2.29971 A39 1.50613 -0.00110 0.01410 0.01329 0.02733 1.53346 A40 1.95523 -0.00316 -0.00130 0.03126 0.03074 1.98596 A41 1.99246 0.00067 -0.00147 -0.01240 -0.01359 1.97887 A42 2.05412 -0.00018 -0.00933 -0.01201 -0.02145 2.03267 A43 1.78543 0.00000 0.00174 0.00460 0.00615 1.79158 A44 1.82234 0.00107 0.01566 0.02251 0.03818 1.86053 A45 2.01593 -0.00113 0.00267 0.00311 0.00516 2.02109 A46 2.11013 0.00187 0.00389 -0.00909 -0.00528 2.10485 A47 2.15601 -0.00086 -0.00619 0.00781 0.00123 2.15723 A48 2.03198 0.00025 -0.00254 -0.00964 -0.01230 2.01968 A49 2.14214 -0.00039 -0.00055 0.00916 0.00854 2.15068 A50 2.10009 0.00021 0.00286 0.00379 0.00659 2.10668 A51 2.27897 0.00675 0.00437 0.01330 0.01746 2.29643 A52 1.63659 -0.00370 -0.00214 -0.02148 -0.02377 1.61282 A53 1.55356 0.00038 0.01901 0.01027 0.02945 1.58302 A54 1.95460 0.00119 0.00777 0.02152 0.02943 1.98403 A55 1.99785 -0.00429 -0.01914 -0.02882 -0.04767 1.95018 A56 1.99949 0.00011 -0.00784 0.00606 -0.00147 1.99802 D1 -0.00699 -0.00133 0.00549 -0.00450 0.00122 -0.00577 D2 -2.32588 0.00258 0.01068 0.01522 0.02492 -2.30096 D3 -3.13844 -0.00089 0.00458 0.01200 0.01696 -3.12147 D4 0.82586 0.00302 0.00977 0.03172 0.04067 0.86652 D5 0.05775 0.00142 -0.01066 -0.00055 -0.01151 0.04624 D6 -3.09294 0.00103 -0.00985 -0.01535 -0.02569 -3.11863 D7 -0.04097 0.00078 0.00131 0.00736 0.00855 -0.03243 D8 -2.14360 -0.00073 -0.00365 -0.00956 -0.01315 -2.15675 D9 1.50146 -0.00309 0.00522 -0.01419 -0.00904 1.49242 D10 1.09456 -0.00260 0.00503 -0.00735 -0.00210 1.09246 D11 2.23419 -0.00270 -0.00740 -0.02806 -0.03569 2.19850 D12 0.13157 -0.00421 -0.01236 -0.04497 -0.05738 0.07418 D13 -2.50656 -0.00656 -0.00349 -0.04960 -0.05328 -2.55984 D14 -2.91346 -0.00608 -0.00369 -0.04276 -0.04634 -2.95979 D15 -2.04866 -0.00015 -0.00469 -0.01939 -0.02400 -2.07266 D16 -2.58818 -0.00237 -0.00279 -0.02537 -0.02811 -2.61629 D17 2.03037 0.00176 -0.00574 0.01856 0.01275 2.04312 D18 1.49085 -0.00047 -0.00383 0.01259 0.00864 1.49948 D19 0.07663 0.00004 -0.00770 -0.00782 -0.01553 0.06110 D20 -3.09950 0.00066 0.00203 -0.00105 0.00094 -3.09856 D21 2.25328 -0.00095 0.00432 -0.00957 -0.00514 2.24814 D22 -0.92285 -0.00033 0.01405 -0.00280 0.01133 -0.91152 D23 -1.47384 -0.00036 -0.00923 -0.01393 -0.02317 -1.49701 D24 1.63321 0.00026 0.00050 -0.00716 -0.00670 1.62652 D25 -1.43679 -0.00130 -0.02126 -0.02743 -0.04859 -1.48538 D26 1.67026 -0.00068 -0.01153 -0.02066 -0.03211 1.63814 D27 -2.12473 -0.00277 0.00272 -0.00720 -0.00495 -2.12969 D28 2.09828 -0.00179 0.00465 -0.02585 -0.02144 2.07684 D29 0.09905 0.00028 0.00673 -0.00252 0.00427 0.10332 D30 0.82069 0.00102 -0.00637 -0.00634 -0.01395 0.80674 D31 0.13444 0.00090 0.01194 -0.02964 -0.01746 0.11698 D32 2.17876 0.00147 -0.00165 -0.00098 -0.00256 2.17620 D33 2.69091 -0.00099 -0.00428 -0.06131 -0.06549 2.62541 D34 1.96444 -0.00075 0.00114 -0.01421 -0.01300 1.95145 D35 -2.27443 -0.00018 -0.01245 0.01445 0.00191 -2.27252 D36 -1.76228 -0.00264 -0.01508 -0.04588 -0.06102 -1.82330 D37 -2.21029 -0.00088 0.00190 -0.02621 -0.02434 -2.23462 D38 -0.16597 -0.00031 -0.01169 0.00245 -0.00944 -0.17540 D39 0.34618 -0.00277 -0.01432 -0.05788 -0.07237 0.27381 D40 -0.08525 -0.00097 0.01131 0.00624 0.01751 -0.06774 D41 3.08749 -0.00148 0.00256 -0.00001 0.00265 3.09014 D42 0.13506 -0.00033 -0.00068 0.05998 0.05851 0.19357 D43 2.24108 0.00089 0.00907 0.03734 0.04579 2.28687 D44 -1.07367 -0.00174 -0.00012 0.00299 0.00305 -1.07062 D45 2.94456 -0.00130 -0.00207 -0.01953 -0.02194 2.92262 D46 -0.13479 -0.00071 -0.01259 0.00099 -0.01142 -0.14621 D47 2.01896 0.00141 -0.00047 0.01812 0.01773 2.03669 D48 -2.26492 0.00150 -0.00703 0.02462 0.01745 -2.24748 D49 0.48702 -0.00331 -0.00594 0.05184 0.04604 0.53305 D50 2.54250 -0.00207 0.00165 0.05494 0.05662 2.59912 D51 -1.66948 -0.00230 -0.00160 0.05325 0.05189 -1.61759 D52 -0.18241 0.00131 -0.00973 0.06833 0.05851 -0.12389 D53 1.87308 0.00255 -0.00214 0.07143 0.06909 1.94217 D54 -2.33890 0.00233 -0.00539 0.06973 0.06436 -2.27454 D55 1.92858 -0.00014 -0.00762 0.05931 0.05134 1.97991 D56 -2.29912 0.00110 -0.00003 0.06241 0.06192 -2.23721 D57 -0.22792 0.00088 -0.00328 0.06072 0.05718 -0.17073 D58 -2.32593 -0.00142 -0.01288 0.07560 0.06299 -2.26294 D59 -0.27044 -0.00018 -0.00529 0.07869 0.07357 -0.19688 D60 1.80076 -0.00041 -0.00854 0.07700 0.06884 1.86960 D61 0.06054 0.00082 0.00698 -0.00043 0.00629 0.06683 D62 -1.96494 -0.00057 -0.00274 -0.00286 -0.00613 -1.97107 D63 2.00472 0.00225 0.01879 -0.00516 0.01327 2.01799 D64 1.32355 -0.00322 0.01664 -0.04193 -0.02514 1.29841 D65 -0.70193 -0.00460 0.00692 -0.04436 -0.03756 -0.73948 D66 -3.01546 -0.00178 0.02845 -0.04666 -0.01815 -3.03361 D67 -0.77368 -0.00210 -0.00609 -0.04760 -0.05351 -0.82719 D68 -2.79916 -0.00348 -0.01581 -0.05003 -0.06593 -2.86509 D69 1.17050 -0.00066 0.00571 -0.05233 -0.04652 1.12397 D70 -2.79478 0.00017 -0.00270 -0.02945 -0.03189 -2.82667 D71 1.46293 -0.00122 -0.01242 -0.03188 -0.04431 1.41862 D72 -0.85061 0.00160 0.00911 -0.03418 -0.02490 -0.87551 D73 -0.99569 -0.00001 0.00398 -0.08875 -0.08429 -1.07999 D74 0.98031 0.00162 0.00535 -0.06692 -0.06208 0.91822 D75 -2.91243 -0.00137 -0.01156 -0.06456 -0.07630 -2.98872 D76 -3.09484 -0.00029 0.00279 -0.08757 -0.08412 3.10423 D77 -1.11883 0.00134 0.00416 -0.06573 -0.06191 -1.18074 D78 1.27161 -0.00166 -0.01275 -0.06337 -0.07612 1.19549 D79 1.15988 -0.00016 0.00340 -0.08647 -0.08266 1.07722 D80 3.13588 0.00148 0.00477 -0.06463 -0.06045 3.07543 D81 -0.75686 -0.00152 -0.01214 -0.06227 -0.07466 -0.83151 D82 -0.87195 -0.00380 0.00353 0.02777 0.03138 -0.84058 D83 2.31872 -0.00137 -0.01067 -0.01248 -0.02268 2.29604 D84 3.04960 -0.00102 0.01707 0.02454 0.04139 3.09099 D85 -0.04291 0.00141 0.00288 -0.01572 -0.01266 -0.05558 D86 0.96012 -0.00051 -0.00616 0.00762 0.00127 0.96139 D87 -2.03814 -0.00109 -0.00462 -0.01884 -0.02368 -2.06182 D88 -0.09334 0.00284 -0.00214 0.00513 0.00315 -0.09019 D89 -3.09160 0.00226 -0.00060 -0.02133 -0.02181 -3.11341 D90 2.99774 0.00043 0.01252 0.04603 0.05881 3.05655 D91 -0.00052 -0.00015 0.01407 0.01957 0.03385 0.03333 D92 -1.49168 -0.00248 -0.00600 -0.00699 -0.01274 -1.50442 D93 0.89687 0.00380 0.00209 0.00613 0.00807 0.90494 D94 -3.07360 -0.00121 -0.02527 -0.00890 -0.03420 -3.10780 D95 1.51026 -0.00197 -0.00780 0.01929 0.01176 1.52202 D96 -2.38438 0.00432 0.00029 0.03241 0.03257 -2.35181 D97 -0.07167 -0.00069 -0.02707 0.01739 -0.00970 -0.08137 Item Value Threshold Converged? Maximum Force 0.008293 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.149349 0.001800 NO RMS Displacement 0.028225 0.001200 NO Predicted change in Energy=-1.797297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389950 1.238991 0.160650 2 6 0 0.813284 0.049741 0.871375 3 6 0 -0.671824 0.306468 0.933016 4 6 0 -0.864154 1.662555 0.290184 5 8 0 0.363399 2.122142 -0.181426 6 1 0 1.347791 -0.195918 1.788735 7 1 0 -1.114802 0.297933 1.934255 8 8 0 -1.866005 2.304665 0.145626 9 8 0 2.528047 1.472298 -0.136966 10 6 0 -0.951985 -0.746456 -1.479474 11 6 0 0.521874 -1.214044 -1.568897 12 6 0 1.054969 -1.546037 -0.172158 13 6 0 0.210368 -2.487266 0.576372 14 6 0 -1.104014 -2.207470 0.593465 15 6 0 -1.499906 -0.920554 -0.046642 16 1 0 0.598307 -2.126615 -2.173612 17 1 0 1.150534 -0.460647 -2.054417 18 1 0 -1.040497 0.308478 -1.760439 19 1 0 -1.590244 -1.289164 -2.186830 20 1 0 0.648335 -3.350565 1.071698 21 1 0 -1.833449 -2.807348 1.130695 22 1 0 -2.566466 -0.697894 0.007880 23 1 0 2.127732 -1.735023 -0.152486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500662 0.000000 3 C 2.391036 1.508394 0.000000 4 C 2.297209 2.398488 1.513008 0.000000 5 O 1.396702 2.367621 2.368614 1.393026 0.000000 6 H 2.170576 1.089769 2.250220 3.254578 3.197493 7 H 3.210147 2.215588 1.094890 2.151275 3.160525 8 O 3.425950 3.576309 2.457406 1.198712 2.260646 9 O 1.199280 2.445573 3.569760 3.424278 2.260525 10 C 3.480900 3.045750 2.647120 2.990441 3.412333 11 C 3.124463 2.763512 3.161715 3.694872 3.616674 12 C 2.824775 1.921947 2.763150 3.767208 3.732813 13 C 3.930550 2.624298 2.951340 4.296221 4.673790 14 C 4.276129 2.974604 2.573319 3.889293 4.636733 15 C 3.613567 2.671156 1.775115 2.681433 3.570444 16 H 4.171664 3.748958 4.145390 4.750462 4.698502 17 H 2.802252 2.989062 3.582486 3.750214 3.286104 18 H 3.234735 3.229534 2.718570 2.463671 2.784525 19 H 4.558924 4.113664 3.622565 3.921154 4.413091 20 H 4.737512 3.410193 3.890494 5.294313 5.621568 21 H 5.263473 3.903256 3.329310 4.650379 5.554068 22 H 4.407731 3.567533 2.335442 2.923915 4.070939 23 H 3.080120 2.441608 3.630911 4.548723 4.241631 6 7 8 9 10 6 H 0.000000 7 H 2.515836 0.000000 8 O 4.391038 2.791142 0.000000 9 O 2.807894 4.351946 4.481115 0.000000 10 C 4.034012 3.573626 3.575713 4.340025 0.000000 11 C 3.604499 4.151730 4.585071 3.645763 1.548837 12 C 2.398680 3.541908 4.843655 3.358801 2.525128 13 C 2.830871 3.370053 5.240179 4.643127 2.933937 14 C 3.389153 2.841633 4.597886 5.221693 2.540620 15 C 3.464547 2.357323 3.251621 4.685968 1.543870 16 H 4.470963 5.068308 5.575657 4.563331 2.188623 17 H 3.857306 4.649376 4.646144 3.051301 2.198370 18 H 4.307548 3.695456 2.880853 4.089577 1.095290 19 H 5.062841 4.441651 4.293252 5.365439 1.096476 20 H 3.309860 4.142969 6.257887 5.315466 3.981317 21 H 4.168078 3.287086 5.206160 6.240591 3.440529 22 H 4.329531 2.609582 3.086257 5.539384 2.195707 23 H 2.597209 4.359063 5.688400 3.232244 3.496115 11 12 13 14 15 11 C 0.000000 12 C 1.531434 0.000000 13 C 2.514022 1.469543 0.000000 14 C 2.882050 2.384299 1.343942 0.000000 15 C 2.547742 2.633319 2.401618 1.490845 0.000000 16 H 1.097409 2.133408 2.800531 3.249792 3.221968 17 H 1.094783 2.174881 3.451397 3.891742 3.356711 18 H 2.189924 3.217584 3.852471 3.445996 2.158396 19 H 2.201937 3.334973 3.508979 2.968121 2.173577 20 H 3.399037 2.229091 1.087404 2.146183 3.430827 21 H 3.920964 3.410468 2.141709 1.086529 2.248859 22 H 3.505779 3.723783 3.351992 2.181856 1.090918 23 H 2.203728 1.089460 2.184808 3.350199 3.719452 16 17 18 19 20 16 H 0.000000 17 H 1.759150 0.000000 18 H 2.964130 2.340639 0.000000 19 H 2.343343 2.866328 1.742554 0.000000 20 H 3.468803 4.286773 4.925622 4.458544 0.000000 21 H 4.158760 4.955411 4.323864 3.656502 2.541224 22 H 4.100725 4.257399 2.543289 2.473735 4.301549 23 H 2.564651 2.489236 4.098669 4.261537 2.509426 21 22 23 21 H 0.000000 22 H 2.499565 0.000000 23 H 4.299697 4.810079 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.430356 1.197229 -0.213408 2 6 0 0.205311 0.738730 -0.948956 3 6 0 0.253952 -0.768069 -0.899509 4 6 0 1.539338 -1.097026 -0.172347 5 8 0 2.144640 0.087003 0.242633 6 1 0 0.078579 1.234199 -1.911269 7 1 0 0.228594 -1.276800 -1.868700 8 8 0 2.027574 -2.164161 0.072107 9 8 0 1.807154 2.311245 0.021674 10 6 0 -0.935538 -0.726914 1.464950 11 6 0 -1.195573 0.799591 1.432391 12 6 0 -1.386281 1.270876 -0.012189 13 6 0 -2.401839 0.511039 -0.754379 14 6 0 -2.308470 -0.827024 -0.670415 15 6 0 -1.119899 -1.347841 0.063524 16 1 0 -2.114763 1.043445 1.980051 17 1 0 -0.384195 1.352773 1.916340 18 1 0 0.082837 -0.938254 1.808328 19 1 0 -1.593654 -1.232306 2.181694 20 1 0 -3.172041 1.025981 -1.323652 21 1 0 -2.979788 -1.504481 -1.190925 22 1 0 -1.046634 -2.435951 0.090912 23 1 0 -1.422023 2.355159 -0.112065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418001 0.8643508 0.6570356 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.1530517624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.719763794 A.U. after 12 cycles Convg = 0.8366D-08 -V/T = 2.0096 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 0.002283752 -0.003313766 -0.000011042 2 6 0.003330912 -0.034261770 -0.026781013 3 6 -0.015629767 -0.025207967 -0.016558674 4 6 0.002858265 0.000233088 0.001832709 5 8 -0.001365919 -0.000450371 -0.001290115 6 1 -0.001816702 0.001741943 -0.000555019 7 1 -0.001115498 -0.002419486 -0.003684659 8 8 -0.000482670 -0.001269353 0.000211892 9 8 0.001250660 0.000414642 0.000195483 10 6 -0.002300973 0.001184377 0.000282159 11 6 -0.001275252 -0.002213980 0.001441398 12 6 0.001920681 0.044819940 0.024560502 13 6 -0.000595462 -0.007338427 -0.006077564 14 6 -0.003269330 0.002692480 -0.000655885 15 6 0.015160910 0.026501704 0.022793754 16 1 0.000036764 0.000476390 -0.000284373 17 1 0.000549205 -0.000160564 0.000877900 18 1 -0.000389386 -0.000729348 -0.001462455 19 1 0.001266855 -0.002048288 0.001795431 20 1 -0.000676694 0.000451803 0.001078629 21 1 -0.000044809 -0.000058332 0.000191024 22 1 0.000436209 0.000893376 0.001012113 23 1 -0.000131752 0.000061909 0.001087805 ------------------------------------------------------------------- Cartesian Forces: Max 0.044819940 RMS 0.010306405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024013273 RMS 0.003218451 Search for a local minimum. Step number 20 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 18 19 20 DE= -1.37D-03 DEPred=-1.80D-03 R= 7.61D-01 SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.5227D+00 1.3359D+00 Trust test= 7.61D-01 RLast= 4.45D-01 DXMaxT set to 1.50D+00 ITU= 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00439 0.00616 0.00841 0.00951 Eigenvalues --- 0.01028 0.01047 0.01338 0.01436 0.01657 Eigenvalues --- 0.01738 0.01987 0.02060 0.02261 0.02971 Eigenvalues --- 0.03600 0.03710 0.03809 0.04276 0.04589 Eigenvalues --- 0.04779 0.04937 0.05984 0.06286 0.06808 Eigenvalues --- 0.07008 0.07377 0.07794 0.08139 0.08683 Eigenvalues --- 0.10032 0.11305 0.12022 0.12334 0.13802 Eigenvalues --- 0.15233 0.17597 0.18917 0.20777 0.21607 Eigenvalues --- 0.23289 0.23457 0.24740 0.26791 0.27738 Eigenvalues --- 0.30239 0.31430 0.31795 0.32233 0.33558 Eigenvalues --- 0.35272 0.35494 0.35742 0.35972 0.36391 Eigenvalues --- 0.37918 0.41358 0.49854 0.54590 0.92335 Eigenvalues --- 0.980101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17931715D-03 EMin= 2.40574830D-03 Quartic linear search produced a step of -0.12642. Iteration 1 RMS(Cart)= 0.03457668 RMS(Int)= 0.00076648 Iteration 2 RMS(Cart)= 0.00092242 RMS(Int)= 0.00029603 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00029603 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00001916 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00002423 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00002620 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00002741 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002813 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83584 -0.00189 -0.00094 -0.00868 -0.00959 2.82625 R2 2.63938 0.00175 0.00062 0.01032 0.01104 2.65043 R3 2.26631 0.00121 -0.00006 -0.00130 -0.00136 2.26495 R4 2.85045 0.00263 0.00072 -0.02464 -0.02442 2.82603 R5 2.05937 0.00525 0.00087 -0.01734 -0.01665 2.04272 R6 3.63195 -0.02401 0.00000 0.00000 0.00001 3.63196 R7 2.85917 -0.00214 -0.00121 0.01160 0.01032 2.86949 R8 2.06904 0.00335 -0.00503 -0.01525 -0.02038 2.04866 R9 5.00233 -0.00896 -0.00010 -0.00962 -0.00979 4.99254 R10 3.35448 -0.01662 0.00000 0.00000 -0.00001 3.35448 R11 5.13735 -0.00131 -0.00298 0.03457 0.03193 5.16928 R12 2.63244 0.00116 0.00077 -0.00640 -0.00558 2.62686 R13 2.26524 -0.00030 0.00003 -0.00175 -0.00172 2.26352 R14 4.53285 -0.01277 -0.00726 0.02941 0.02249 4.55534 R15 5.34957 -0.00363 -0.01015 0.13199 0.12153 5.47110 R16 4.45469 -0.01062 -0.00302 0.00722 0.00445 4.45915 R17 2.92688 -0.00070 -0.00235 0.01235 0.00989 2.93677 R18 2.91749 0.00141 0.00324 -0.01006 -0.00715 2.91035 R19 2.06980 -0.00243 0.00083 -0.00075 0.00062 2.07042 R20 2.07204 -0.00088 -0.00029 -0.00196 -0.00225 2.06979 R21 2.89399 -0.00062 -0.00234 -0.00093 -0.00330 2.89069 R22 2.07380 -0.00024 -0.00015 -0.00346 -0.00362 2.07019 R23 2.06884 -0.00018 0.00003 0.00090 0.00093 2.06977 R24 2.77703 0.00435 0.00088 -0.00323 -0.00190 2.77514 R25 2.05878 -0.00012 -0.00007 -0.00142 -0.00149 2.05729 R26 2.53968 -0.00019 0.00082 0.00667 0.00803 2.54771 R27 2.05490 -0.00014 -0.00011 -0.00058 -0.00069 2.05421 R28 2.81729 -0.00306 0.00048 -0.00402 -0.00356 2.81373 R29 2.05324 0.00015 0.00012 0.00012 0.00023 2.05348 R30 2.06154 -0.00020 0.00018 -0.00187 -0.00169 2.05984 A1 1.91204 -0.00216 -0.00103 -0.00516 -0.00628 1.90576 A2 2.26058 0.00098 0.00072 0.00550 0.00625 2.26683 A3 2.11029 0.00119 0.00034 -0.00052 -0.00014 2.11015 A4 1.83674 0.00236 0.00107 0.01398 0.01500 1.85174 A5 1.97017 -0.00184 0.00355 0.01197 0.01594 1.98612 A6 2.07930 -0.00300 -0.00049 -0.00863 -0.00956 2.06974 A7 1.83417 -0.00168 -0.00058 -0.00790 -0.00842 1.82575 A8 2.02015 -0.00040 0.00012 -0.01385 -0.01394 2.00621 A9 1.57006 -0.00053 -0.00161 0.01449 0.01284 1.58290 A10 1.66409 -0.00099 -0.00450 0.03769 0.03304 1.69713 A11 1.92206 0.00104 -0.00189 0.00886 0.00705 1.92911 A12 1.52663 -0.00231 0.00256 -0.01686 -0.01445 1.51218 A13 1.11648 -0.00215 0.00240 -0.01596 -0.01288 1.10360 A14 2.47752 0.00252 0.00143 0.01005 0.01166 2.48918 A15 2.58898 0.00184 0.00456 -0.02169 -0.01698 2.57200 A16 1.90448 0.00076 0.00009 0.00397 0.00382 1.90830 A17 2.26216 -0.00183 -0.00011 -0.00989 -0.00991 2.25225 A18 2.11641 0.00106 -0.00003 0.00574 0.00580 2.12220 A19 1.93494 0.00067 0.00027 -0.00609 -0.00592 1.92902 A20 0.90059 -0.00570 0.00328 -0.01487 -0.01190 0.88869 A21 1.18627 -0.00408 0.00486 -0.02416 -0.02007 1.16620 A22 0.79775 -0.00307 0.00059 -0.00570 -0.00536 0.79240 A23 1.64285 -0.00233 0.00342 -0.02030 -0.01693 1.62591 A24 0.70223 -0.00314 0.00033 0.00187 0.00220 0.70444 A25 2.58002 -0.00157 -0.00164 -0.00999 -0.01232 2.56770 A26 1.93613 -0.00164 0.00165 -0.00115 0.00019 1.93632 A27 1.93142 -0.00180 -0.00508 0.02744 0.02271 1.95413 A28 1.94685 0.00319 0.00007 0.00313 0.00237 1.94922 A29 1.89442 0.00098 0.00257 -0.00735 -0.00509 1.88933 A30 1.91380 0.00112 -0.00052 -0.02620 -0.02634 1.88746 A31 1.83816 -0.00187 0.00133 0.00378 0.00523 1.84339 A32 1.92201 0.00127 -0.00017 0.00765 0.00731 1.92933 A33 1.92745 0.00026 0.00079 0.00157 0.00223 1.92968 A34 1.94366 -0.00054 -0.00062 -0.00192 -0.00241 1.94125 A35 1.87345 0.00017 -0.00140 0.01011 0.00869 1.88214 A36 1.93240 -0.00133 0.00101 -0.01435 -0.01327 1.91912 A37 1.86282 0.00017 0.00038 -0.00297 -0.00258 1.86024 A38 2.29971 0.00418 0.00564 -0.02540 -0.01986 2.27985 A39 1.53346 -0.00206 -0.00345 0.00628 0.00289 1.53635 A40 1.98596 -0.00458 -0.00389 -0.03460 -0.03886 1.94711 A41 1.97887 0.00098 0.00172 0.01289 0.01468 1.99355 A42 2.03267 0.00070 0.00271 0.00550 0.00837 2.04104 A43 1.79158 -0.00019 -0.00078 -0.03962 -0.03994 1.75164 A44 1.86053 0.00027 -0.00483 0.01352 0.00855 1.86908 A45 2.02109 -0.00122 -0.00065 0.00951 0.00779 2.02888 A46 2.10485 0.00203 0.00067 -0.00033 -0.00039 2.10446 A47 2.15723 -0.00079 -0.00015 -0.00885 -0.00985 2.14738 A48 2.01968 0.00058 0.00155 -0.00110 0.00004 2.01972 A49 2.15068 -0.00052 -0.00108 -0.00101 -0.00205 2.14863 A50 2.10668 -0.00011 -0.00083 0.00537 0.00460 2.11128 A51 2.29643 0.00374 -0.00221 -0.00806 -0.01031 2.28612 A52 1.61282 -0.00006 0.00300 0.03542 0.03869 1.65151 A53 1.58302 -0.00097 -0.00372 -0.00080 -0.00471 1.57831 A54 1.98403 -0.00207 -0.00372 -0.02141 -0.02555 1.95849 A55 1.95018 -0.00015 0.00603 -0.00596 0.00015 1.95032 A56 1.99802 -0.00010 0.00019 0.01063 0.01102 2.00904 D1 -0.00577 -0.00066 -0.00015 0.01922 0.01909 0.01332 D2 -2.30096 0.00274 -0.00315 0.01048 0.00718 -2.29378 D3 -3.12147 -0.00147 -0.00214 0.02772 0.02571 -3.09576 D4 0.86652 0.00193 -0.00514 0.01897 0.01380 0.88033 D5 0.04624 0.00082 0.00145 -0.00452 -0.00289 0.04335 D6 -3.11863 0.00154 0.00325 -0.01205 -0.00868 -3.12731 D7 -0.03243 0.00026 -0.00108 -0.02501 -0.02606 -0.05849 D8 -2.15675 0.00042 0.00166 -0.02194 -0.02049 -2.17724 D9 1.49242 -0.00225 0.00114 -0.03845 -0.03754 1.45488 D10 1.09246 -0.00218 0.00027 -0.03176 -0.03138 1.06108 D11 2.19850 -0.00245 0.00451 -0.00234 0.00247 2.20097 D12 0.07418 -0.00230 0.00725 0.00073 0.00804 0.08222 D13 -2.55984 -0.00497 0.00674 -0.01578 -0.00901 -2.56884 D14 -2.95979 -0.00489 0.00586 -0.00909 -0.00285 -2.96264 D15 -2.07266 0.00179 0.00303 0.04507 0.04817 -2.02449 D16 -2.61629 -0.00057 0.00355 0.05431 0.05760 -2.55870 D17 2.04312 0.00280 -0.00161 0.02099 0.01942 2.06254 D18 1.49948 0.00044 -0.00109 0.03023 0.02884 1.52833 D19 0.06110 0.00018 0.00196 0.02380 0.02572 0.08683 D20 -3.09856 -0.00049 -0.00012 0.01202 0.01200 -3.08656 D21 2.24814 -0.00077 0.00065 0.00711 0.00753 2.25567 D22 -0.91152 -0.00144 -0.00143 -0.00467 -0.00619 -0.91771 D23 -1.49701 0.00128 0.00293 0.01296 0.01581 -1.48120 D24 1.62652 0.00061 0.00085 0.00118 0.00209 1.62860 D25 -1.48538 0.00110 0.00614 -0.01889 -0.01296 -1.49834 D26 1.63814 0.00042 0.00406 -0.03067 -0.02668 1.61147 D27 -2.12969 -0.00205 0.00063 -0.00992 -0.00892 -2.13861 D28 2.07684 -0.00038 0.00271 0.00321 0.00626 2.08311 D29 0.10332 -0.00002 -0.00054 0.01168 0.01151 0.11483 D30 0.80674 0.00230 0.00176 0.01705 0.01764 0.82437 D31 0.11698 -0.00024 0.00221 -0.03270 -0.03046 0.08652 D32 2.17620 0.00182 0.00032 -0.00922 -0.00924 2.16695 D33 2.62541 -0.00086 0.00828 -0.10284 -0.09410 2.53131 D34 1.95145 -0.00186 0.00164 -0.04106 -0.03944 1.91201 D35 -2.27252 0.00020 -0.00024 -0.01758 -0.01823 -2.29075 D36 -1.82330 -0.00249 0.00771 -0.11120 -0.10309 -1.92639 D37 -2.23462 -0.00164 0.00308 -0.04297 -0.04004 -2.27467 D38 -0.17540 0.00042 0.00119 -0.01949 -0.01883 -0.19424 D39 0.27381 -0.00226 0.00915 -0.11311 -0.10369 0.17012 D40 -0.06774 -0.00073 -0.00221 -0.01233 -0.01456 -0.08230 D41 3.09014 -0.00009 -0.00033 -0.00153 -0.00186 3.08828 D42 0.19357 -0.00181 -0.00740 -0.01315 -0.02016 0.17341 D43 2.28687 -0.00053 -0.00579 -0.00046 -0.00594 2.28093 D44 -1.07062 -0.00227 -0.00039 -0.03574 -0.03651 -1.10714 D45 2.92262 -0.00137 0.00277 -0.00934 -0.00670 2.91592 D46 -0.14621 0.00035 0.00144 -0.01387 -0.01253 -0.15874 D47 2.03669 -0.00029 -0.00224 -0.01192 -0.01481 2.02188 D48 -2.24748 -0.00043 -0.00221 -0.00016 -0.00257 -2.25005 D49 0.53305 -0.00314 -0.00582 0.03626 0.03037 0.56343 D50 2.59912 -0.00199 -0.00716 0.05445 0.04716 2.64628 D51 -1.61759 -0.00196 -0.00656 0.05053 0.04386 -1.57374 D52 -0.12389 0.00105 -0.00740 0.04452 0.03718 -0.08671 D53 1.94217 0.00220 -0.00873 0.06271 0.05397 1.99614 D54 -2.27454 0.00223 -0.00814 0.05879 0.05066 -2.22387 D55 1.97991 -0.00001 -0.00649 0.05279 0.04625 2.02616 D56 -2.23721 0.00115 -0.00783 0.07098 0.06304 -2.17417 D57 -0.17073 0.00118 -0.00723 0.06706 0.05973 -0.11100 D58 -2.26294 -0.00149 -0.00796 0.07683 0.06912 -2.19382 D59 -0.19688 -0.00033 -0.00930 0.09502 0.08591 -0.11097 D60 1.86960 -0.00030 -0.00870 0.09110 0.08260 1.95220 D61 0.06683 0.00012 -0.00079 0.00542 0.00455 0.07138 D62 -1.97107 -0.00079 0.00078 -0.01886 -0.01782 -1.98889 D63 2.01799 0.00139 -0.00168 -0.00878 -0.01048 2.00751 D64 1.29841 -0.00428 0.00318 -0.02704 -0.02368 1.27474 D65 -0.73948 -0.00518 0.00475 -0.05132 -0.04605 -0.78553 D66 -3.03361 -0.00301 0.00229 -0.04124 -0.03871 -3.07232 D67 -0.82719 -0.00165 0.00676 -0.05558 -0.04872 -0.87591 D68 -2.86509 -0.00256 0.00833 -0.07986 -0.07109 -2.93617 D69 1.12397 -0.00038 0.00588 -0.06978 -0.06375 1.06023 D70 -2.82667 -0.00056 0.00403 -0.04212 -0.03852 -2.86520 D71 1.41862 -0.00147 0.00560 -0.06639 -0.06089 1.35772 D72 -0.87551 0.00071 0.00315 -0.05631 -0.05356 -0.92907 D73 -1.07999 0.00098 0.01066 -0.01819 -0.00784 -1.08783 D74 0.91822 0.00269 0.00785 -0.00744 0.00032 0.91855 D75 -2.98872 -0.00013 0.00964 -0.02245 -0.01277 -3.00150 D76 3.10423 -0.00017 0.01063 -0.03063 -0.02023 3.08400 D77 -1.18074 0.00154 0.00783 -0.01987 -0.01206 -1.19280 D78 1.19549 -0.00128 0.00962 -0.03489 -0.02516 1.17033 D79 1.07722 0.00025 0.01045 -0.02523 -0.01500 1.06222 D80 3.07543 0.00196 0.00764 -0.01448 -0.00683 3.06860 D81 -0.83151 -0.00086 0.00944 -0.02949 -0.01993 -0.85145 D82 -0.84058 -0.00532 -0.00397 -0.05451 -0.05837 -0.89895 D83 2.29604 -0.00125 0.00287 0.01645 0.01982 2.31586 D84 3.09099 -0.00243 -0.00523 -0.04160 -0.04695 3.04405 D85 -0.05558 0.00164 0.00160 0.02936 0.03124 -0.02433 D86 0.96139 -0.00102 -0.00016 0.00845 0.00770 0.96909 D87 -2.06182 -0.00055 0.00299 -0.02322 -0.02081 -2.08263 D88 -0.09019 0.00288 -0.00040 0.05899 0.05895 -0.03125 D89 -3.11341 0.00336 0.00276 0.02731 0.03044 -3.08296 D90 3.05655 -0.00133 -0.00743 -0.01438 -0.02139 3.03515 D91 0.03333 -0.00086 -0.00428 -0.04605 -0.04989 -0.01656 D92 -1.50442 -0.00040 0.00161 -0.00853 -0.00663 -1.51106 D93 0.90494 0.00300 -0.00102 -0.00529 -0.00648 0.89846 D94 -3.10780 0.00070 0.00432 -0.02444 -0.02030 -3.12810 D95 1.52202 -0.00089 -0.00149 0.02183 0.02073 1.54274 D96 -2.35181 0.00251 -0.00412 0.02507 0.02088 -2.33093 D97 -0.08137 0.00021 0.00123 0.00592 0.00707 -0.07430 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.140961 0.001800 NO RMS Displacement 0.034799 0.001200 NO Predicted change in Energy=-1.302794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398793 1.200030 0.140537 2 6 0 0.799523 0.058221 0.898118 3 6 0 -0.672815 0.316635 0.941488 4 6 0 -0.845050 1.665084 0.264899 5 8 0 0.381503 2.090983 -0.231565 6 1 0 1.312229 -0.169017 1.822222 7 1 0 -1.105279 0.332008 1.935482 8 8 0 -1.842795 2.309382 0.109611 9 8 0 2.537167 1.397704 -0.178169 10 6 0 -0.963191 -0.750111 -1.458004 11 6 0 0.527972 -1.179719 -1.541730 12 6 0 1.064719 -1.529110 -0.152569 13 6 0 0.208383 -2.510537 0.525734 14 6 0 -1.106902 -2.219090 0.577717 15 6 0 -1.504704 -0.917444 -0.026000 16 1 0 0.638085 -2.065650 -2.176642 17 1 0 1.142449 -0.393353 -1.993038 18 1 0 -1.106515 0.293476 -1.759276 19 1 0 -1.592927 -1.340751 -2.131966 20 1 0 0.642433 -3.379937 1.012973 21 1 0 -1.832162 -2.839245 1.097544 22 1 0 -2.568199 -0.685884 0.033209 23 1 0 2.138528 -1.705404 -0.119971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495588 0.000000 3 C 2.390287 1.495472 0.000000 4 C 2.294901 2.384868 1.518470 0.000000 5 O 1.402546 2.362847 2.374017 1.390072 0.000000 6 H 2.170218 1.080959 2.225297 3.231568 3.192474 7 H 3.200885 2.186173 1.084105 2.153057 3.162374 8 O 3.426296 3.559679 2.455996 1.197802 2.260885 9 O 1.198560 2.443771 3.567398 3.421578 2.265033 10 C 3.455048 3.051537 2.641937 2.969095 3.374045 11 C 3.041637 2.749381 3.138047 3.638957 3.526398 12 C 2.765090 1.921950 2.760934 3.744913 3.684847 13 C 3.915835 2.662074 2.990362 4.314345 4.666633 14 C 4.261457 2.987183 2.598203 3.905538 4.631093 15 C 3.597461 2.667467 1.775112 2.681271 3.556778 16 H 4.075863 3.740460 4.137206 4.698849 4.596385 17 H 2.675205 2.946235 3.522884 3.644941 3.139069 18 H 3.272262 3.278730 2.735464 2.459056 2.789110 19 H 4.535441 4.106379 3.611046 3.916545 4.391663 20 H 4.723274 3.443660 3.924236 5.312669 5.616754 21 H 5.260293 3.919292 3.365712 4.685794 5.565429 22 H 4.393770 3.555743 2.328625 2.924034 4.059783 23 H 3.009422 2.437173 3.622014 4.517748 4.184752 6 7 8 9 10 6 H 0.000000 7 H 2.471476 0.000000 8 O 4.362301 2.790653 0.000000 9 O 2.820754 4.344035 4.483084 0.000000 10 C 4.034240 3.564677 3.548468 4.301581 0.000000 11 C 3.598993 4.128417 4.530043 3.541084 1.554072 12 C 2.410583 3.540142 4.822488 3.276430 2.534447 13 C 2.895181 3.434117 5.254723 4.603593 2.899466 14 C 3.406433 2.889919 4.611694 5.189586 2.514500 15 C 3.451258 2.359679 3.247322 4.660450 1.540089 16 H 4.476896 5.069284 5.524728 4.426649 2.193437 17 H 3.825619 4.583852 4.542862 2.906350 2.201649 18 H 4.346418 3.694959 2.845826 4.122577 1.095619 19 H 5.044650 4.424936 4.290754 5.326738 1.095284 20 H 3.378389 4.205241 6.273816 5.275859 3.949650 21 H 4.188373 3.359665 5.242565 6.218539 3.413271 22 H 4.304119 2.606700 3.082802 5.518223 2.191778 23 H 2.610626 4.347208 5.658811 3.129150 3.510496 11 12 13 14 15 11 C 0.000000 12 C 1.529686 0.000000 13 C 2.479440 1.468539 0.000000 14 C 2.871439 2.392767 1.348191 0.000000 15 C 2.549117 2.644256 2.403545 1.488960 0.000000 16 H 1.095496 2.136999 2.772256 3.264202 3.245794 17 H 1.095277 2.164096 3.420404 3.873200 3.339361 18 H 2.211149 3.258464 3.848730 3.431403 2.151541 19 H 2.207379 3.319123 3.417088 2.889650 2.149899 20 H 3.373509 2.227639 1.087040 2.144105 3.428343 21 H 3.910247 3.416308 2.144491 1.086653 2.250089 22 H 3.508644 3.734118 3.358772 2.186915 1.090021 23 H 2.211704 1.088673 2.188752 3.359087 3.728653 16 17 18 19 20 16 H 0.000000 17 H 1.756323 0.000000 18 H 2.963663 2.363096 0.000000 19 H 2.346250 2.898128 1.745334 0.000000 20 H 3.449784 4.266825 4.923225 4.364144 0.000000 21 H 4.173831 4.937854 4.301387 3.568256 2.534388 22 H 4.131277 4.237943 2.511706 2.463328 4.304185 23 H 2.571187 2.494400 4.148873 4.254980 2.515139 21 22 23 21 H 0.000000 22 H 2.512274 0.000000 23 H 4.305151 4.818315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.398479 1.205195 -0.220758 2 6 0 0.209614 0.715893 -0.984935 3 6 0 0.259848 -0.777259 -0.918515 4 6 0 1.547457 -1.084399 -0.174552 5 8 0 2.124755 0.104367 0.256565 6 1 0 0.087542 1.186893 -1.950197 7 1 0 0.247339 -1.278406 -1.879753 8 8 0 2.039620 -2.147584 0.074729 9 8 0 1.743462 2.325475 0.029251 10 6 0 -0.916318 -0.743621 1.446931 11 6 0 -1.134648 0.794645 1.412116 12 6 0 -1.358748 1.272624 -0.023591 13 6 0 -2.427675 0.513007 -0.684640 14 6 0 -2.322397 -0.830183 -0.635895 15 6 0 -1.110376 -1.358955 0.048511 16 1 0 -2.016930 1.071437 1.999545 17 1 0 -0.285178 1.325837 1.854686 18 1 0 0.086169 -1.007297 1.801720 19 1 0 -1.611678 -1.235547 2.135502 20 1 0 -3.210759 1.026411 -1.236773 21 1 0 -3.020688 -1.498675 -1.132205 22 1 0 -1.028732 -2.445689 0.070625 23 1 0 -1.381203 2.355293 -0.135535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473737 0.8766170 0.6618408 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4491572593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.720522286 A.U. after 13 cycles Convg = 0.4797D-08 -V/T = 2.0095 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 0.000248794 0.001461057 0.001172948 2 6 0.006879003 -0.038420526 -0.032349557 3 6 -0.015182669 -0.021849596 -0.022384867 4 6 0.000988542 -0.003697831 0.002490164 5 8 0.000670148 -0.001796870 -0.000317258 6 1 0.002566768 -0.000254020 0.003580443 7 1 -0.005459060 -0.002294595 0.002317274 8 8 -0.001712033 0.001076362 -0.000121012 9 8 0.001520119 0.000496494 0.000212512 10 6 -0.003086665 0.000137354 0.000795661 11 6 0.000387331 0.003774121 -0.001817903 12 6 -0.004937331 0.040435448 0.022869531 13 6 -0.002437047 -0.003034342 0.004409791 14 6 0.000363375 0.002003611 -0.000957229 15 6 0.016724133 0.026634375 0.022777712 16 1 -0.000228650 -0.000313111 -0.000467283 17 1 -0.000263960 -0.000311530 -0.000498540 18 1 0.001699236 -0.001279045 -0.002555908 19 1 0.002090759 -0.001763335 -0.000376543 20 1 -0.000666886 -0.000774121 -0.000024656 21 1 0.000117921 -0.000066018 0.000033065 22 1 -0.000260616 0.000127355 0.001121730 23 1 -0.000021211 -0.000291239 0.000089926 ------------------------------------------------------------------- Cartesian Forces: Max 0.040435448 RMS 0.010531935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024421891 RMS 0.003355231 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -7.58D-04 DEPred=-1.30D-03 R= 5.82D-01 SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.5227D+00 1.2209D+00 Trust test= 5.82D-01 RLast= 4.07D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00268 0.00439 0.00637 0.00868 0.00914 Eigenvalues --- 0.01032 0.01069 0.01324 0.01462 0.01571 Eigenvalues --- 0.01669 0.01965 0.02050 0.02488 0.02992 Eigenvalues --- 0.03595 0.03702 0.03738 0.04216 0.04553 Eigenvalues --- 0.04834 0.05257 0.05972 0.06191 0.06541 Eigenvalues --- 0.06924 0.07148 0.07601 0.07944 0.09395 Eigenvalues --- 0.11090 0.11277 0.12049 0.12495 0.13599 Eigenvalues --- 0.15712 0.17570 0.19261 0.20769 0.21497 Eigenvalues --- 0.23317 0.23450 0.24799 0.26855 0.27726 Eigenvalues --- 0.30217 0.31023 0.31662 0.32237 0.33530 Eigenvalues --- 0.35271 0.35378 0.35731 0.35972 0.36148 Eigenvalues --- 0.37678 0.41142 0.49162 0.54626 0.92370 Eigenvalues --- 0.980341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-4.49596621D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73445 0.26555 Iteration 1 RMS(Cart)= 0.01937565 RMS(Int)= 0.00031427 Iteration 2 RMS(Cart)= 0.00028823 RMS(Int)= 0.00016971 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016971 Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00002095 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002261 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002362 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82625 -0.00041 0.00255 0.00080 0.00334 2.82959 R2 2.65043 0.00019 -0.00293 0.00117 -0.00175 2.64868 R3 2.26495 0.00146 0.00036 0.00062 0.00098 2.26593 R4 2.82603 0.00637 0.00648 0.00899 0.01563 2.84166 R5 2.04272 0.00998 0.00442 -0.00031 0.00419 2.04690 R6 3.63196 -0.02442 0.00000 0.00000 0.00000 3.63196 R7 2.86949 -0.00364 -0.00274 -0.02263 -0.02538 2.84412 R8 2.04866 0.00914 0.00541 0.02723 0.03278 2.08144 R9 4.99254 -0.00850 0.00260 -0.01054 -0.00811 4.98443 R10 3.35448 -0.01838 0.00000 0.00000 0.00002 3.35449 R11 5.16928 -0.00034 -0.00848 0.00834 -0.00036 5.16892 R12 2.62686 0.00216 0.00148 0.00777 0.00928 2.63613 R13 2.26352 0.00203 0.00046 0.00274 0.00319 2.26671 R14 4.55534 -0.01026 -0.00597 0.00738 0.00128 4.55662 R15 5.47110 -0.00624 -0.03227 0.06816 0.03611 5.50721 R16 4.45915 -0.00994 -0.00118 -0.00683 -0.00830 4.45084 R17 2.93677 -0.00348 -0.00263 -0.00242 -0.00505 2.93172 R18 2.91035 0.00421 0.00190 -0.00005 0.00190 2.91224 R19 2.07042 -0.00234 -0.00016 -0.00773 -0.00793 2.06249 R20 2.06979 -0.00002 0.00060 -0.00328 -0.00268 2.06711 R21 2.89069 0.00198 0.00088 0.00468 0.00565 2.89633 R22 2.07019 0.00050 0.00096 -0.00058 0.00038 2.07056 R23 2.06977 -0.00016 -0.00025 0.00020 -0.00005 2.06973 R24 2.77514 0.00698 0.00050 0.03445 0.03474 2.80988 R25 2.05729 0.00003 0.00040 -0.00020 0.00019 2.05748 R26 2.54771 -0.00229 -0.00213 -0.00014 -0.00248 2.54523 R27 2.05421 0.00034 0.00018 -0.00013 0.00006 2.05426 R28 2.81373 -0.00146 0.00095 0.00184 0.00274 2.81647 R29 2.05348 -0.00003 -0.00006 0.00046 0.00039 2.05387 R30 2.05984 0.00034 0.00045 0.00098 0.00143 2.06128 A1 1.90576 -0.00207 0.00167 -0.00858 -0.00692 1.89884 A2 2.26683 0.00093 -0.00166 0.00552 0.00384 2.27067 A3 2.11015 0.00115 0.00004 0.00331 0.00333 2.11347 A4 1.85174 0.00072 -0.00398 0.00343 -0.00057 1.85117 A5 1.98612 -0.00195 -0.00423 -0.00391 -0.00823 1.97788 A6 2.06974 -0.00171 0.00254 0.00353 0.00624 2.07599 A7 1.82575 -0.00066 0.00224 0.00002 0.00223 1.82798 A8 2.00621 -0.00024 0.00370 -0.00403 -0.00037 2.00584 A9 1.58290 -0.00066 -0.00341 0.01007 0.00648 1.58938 A10 1.69713 -0.00122 -0.00877 0.00687 -0.00205 1.69508 A11 1.92911 0.00047 -0.00187 0.00492 0.00313 1.93224 A12 1.51218 -0.00162 0.00384 0.00822 0.01207 1.52424 A13 1.10360 -0.00139 0.00342 0.00992 0.01318 1.11678 A14 2.48918 0.00193 -0.00310 -0.01510 -0.01811 2.47107 A15 2.57200 0.00172 0.00451 -0.00533 -0.00088 2.57113 A16 1.90830 -0.00023 -0.00102 0.00249 0.00148 1.90979 A17 2.25225 -0.00001 0.00263 -0.00080 0.00184 2.25408 A18 2.12220 0.00023 -0.00154 -0.00187 -0.00340 2.11880 A19 1.92902 0.00226 0.00157 0.00304 0.00467 1.93369 A20 0.88869 -0.00649 0.00316 -0.00338 -0.00010 0.88859 A21 1.16620 -0.00372 0.00533 0.00009 0.00558 1.17178 A22 0.79240 -0.00334 0.00142 0.00769 0.00903 0.80143 A23 1.62591 -0.00126 0.00450 -0.00687 -0.00252 1.62339 A24 0.70444 -0.00364 -0.00058 0.00310 0.00257 0.70701 A25 2.56770 -0.00114 0.00327 0.01348 0.01674 2.58444 A26 1.93632 -0.00124 -0.00005 0.01674 0.01661 1.95293 A27 1.95413 -0.00233 -0.00603 -0.04579 -0.05205 1.90208 A28 1.94922 0.00173 -0.00063 -0.01696 -0.01708 1.93214 A29 1.88933 0.00156 0.00135 0.01589 0.01744 1.90677 A30 1.88746 0.00213 0.00700 0.00066 0.00777 1.89523 A31 1.84339 -0.00170 -0.00139 0.03202 0.02947 1.87286 A32 1.92933 0.00020 -0.00194 -0.01048 -0.01260 1.91672 A33 1.92968 -0.00052 -0.00059 0.00079 0.00041 1.93009 A34 1.94125 0.00010 0.00064 0.00509 0.00568 1.94693 A35 1.88214 0.00052 -0.00231 0.01218 0.01001 1.89215 A36 1.91912 -0.00024 0.00353 -0.00207 0.00147 1.92059 A37 1.86024 -0.00005 0.00069 -0.00502 -0.00440 1.85584 A38 2.27985 0.00547 0.00527 -0.00698 -0.00181 2.27804 A39 1.53635 -0.00258 -0.00077 0.01642 0.01583 1.55218 A40 1.94711 -0.00102 0.01032 -0.00763 0.00276 1.94987 A41 1.99355 -0.00067 -0.00390 -0.00177 -0.00581 1.98774 A42 2.04104 -0.00028 -0.00222 -0.01499 -0.01739 2.02366 A43 1.75164 0.00117 0.01061 -0.01579 -0.00530 1.74635 A44 1.86908 -0.00072 -0.00227 0.02771 0.02546 1.89454 A45 2.02888 -0.00315 -0.00207 -0.00259 -0.00438 2.02449 A46 2.10446 0.00310 0.00010 0.00816 0.00845 2.11292 A47 2.14738 -0.00001 0.00262 -0.00607 -0.00324 2.14414 A48 2.01972 0.00140 -0.00001 0.00088 0.00089 2.02061 A49 2.14863 -0.00089 0.00054 -0.00314 -0.00255 2.14608 A50 2.11128 -0.00051 -0.00122 0.00314 0.00193 2.11322 A51 2.28612 0.00505 0.00274 0.00449 0.00720 2.29332 A52 1.65151 -0.00188 -0.01027 0.02023 0.00995 1.66146 A53 1.57831 -0.00155 0.00125 -0.01348 -0.01225 1.56606 A54 1.95849 -0.00079 0.00678 -0.01939 -0.01254 1.94595 A55 1.95032 -0.00046 -0.00004 0.01017 0.01021 1.96054 A56 2.00904 -0.00039 -0.00293 0.00053 -0.00246 2.00658 D1 0.01332 -0.00112 -0.00507 -0.00625 -0.01128 0.00204 D2 -2.29378 0.00211 -0.00191 -0.01086 -0.01272 -2.30650 D3 -3.09576 -0.00160 -0.00683 -0.01525 -0.02209 -3.11785 D4 0.88033 0.00163 -0.00367 -0.01986 -0.02353 0.85680 D5 0.04335 0.00087 0.00077 0.00270 0.00343 0.04678 D6 -3.12731 0.00130 0.00231 0.01082 0.01312 -3.11420 D7 -0.05849 0.00084 0.00692 0.00649 0.01347 -0.04502 D8 -2.17724 0.00085 0.00544 0.00270 0.00820 -2.16904 D9 1.45488 -0.00101 0.00997 0.01760 0.02764 1.48252 D10 1.06108 -0.00089 0.00833 0.01831 0.02666 1.08774 D11 2.20097 -0.00263 -0.00066 0.00714 0.00648 2.20746 D12 0.08222 -0.00261 -0.00213 0.00335 0.00121 0.08343 D13 -2.56884 -0.00448 0.00239 0.01825 0.02066 -2.54819 D14 -2.96264 -0.00435 0.00076 0.01896 0.01967 -2.94297 D15 -2.02449 -0.00077 -0.01279 0.00222 -0.01071 -2.03520 D16 -2.55870 -0.00357 -0.01529 0.00503 -0.01024 -2.56894 D17 2.06254 0.00171 -0.00516 -0.00227 -0.00754 2.05500 D18 1.52833 -0.00109 -0.00766 0.00053 -0.00707 1.52125 D19 0.08683 -0.00048 -0.00683 -0.00534 -0.01218 0.07464 D20 -3.08656 -0.00055 -0.00319 -0.01192 -0.01518 -3.10174 D21 2.25567 -0.00092 -0.00200 -0.00740 -0.00942 2.24625 D22 -0.91771 -0.00098 0.00164 -0.01398 -0.01242 -0.93014 D23 -1.48120 0.00059 -0.00420 -0.01791 -0.02193 -1.50313 D24 1.62860 0.00052 -0.00055 -0.02449 -0.02494 1.60367 D25 -1.49834 0.00094 0.00344 -0.01573 -0.01210 -1.51044 D26 1.61147 0.00087 0.00708 -0.02231 -0.01510 1.59637 D27 -2.13861 -0.00096 0.00237 0.00684 0.00916 -2.12945 D28 2.08311 -0.00029 -0.00166 0.00595 0.00425 2.08736 D29 0.11483 0.00021 -0.00306 -0.00302 -0.00609 0.10874 D30 0.82437 0.00176 -0.00468 -0.02054 -0.02502 0.79935 D31 0.08652 -0.00075 0.00809 -0.04015 -0.03209 0.05443 D32 2.16695 0.00101 0.00245 -0.00524 -0.00275 2.16420 D33 2.53131 -0.00146 0.02499 -0.07638 -0.05193 2.47938 D34 1.91201 -0.00137 0.01047 -0.04073 -0.03016 1.88185 D35 -2.29075 0.00039 0.00484 -0.00582 -0.00082 -2.29157 D36 -1.92639 -0.00208 0.02738 -0.07696 -0.05000 -1.97639 D37 -2.27467 -0.00159 0.01063 -0.03023 -0.01958 -2.29425 D38 -0.19424 0.00017 0.00500 0.00468 0.00976 -0.18448 D39 0.17012 -0.00230 0.02754 -0.06646 -0.03942 0.13070 D40 -0.08230 -0.00042 0.00387 0.00120 0.00513 -0.07717 D41 3.08828 -0.00035 0.00049 0.00718 0.00775 3.09603 D42 0.17341 -0.00002 0.00535 -0.00456 0.00076 0.17417 D43 2.28093 -0.00091 0.00158 0.00573 0.00729 2.28822 D44 -1.10714 -0.00087 0.00970 -0.01702 -0.00713 -1.11427 D45 2.91592 -0.00115 0.00178 -0.01492 -0.01310 2.90282 D46 -0.15874 -0.00008 0.00333 0.00074 0.00425 -0.15449 D47 2.02188 0.00019 0.00393 -0.00261 0.00169 2.02357 D48 -2.25005 -0.00043 0.00068 -0.00240 -0.00153 -2.25158 D49 0.56343 -0.00289 -0.00807 0.04035 0.03210 0.59553 D50 2.64628 -0.00245 -0.01252 0.04931 0.03674 2.68303 D51 -1.57374 -0.00279 -0.01165 0.04679 0.03513 -1.53860 D52 -0.08671 0.00148 -0.00987 0.04755 0.03772 -0.04899 D53 1.99614 0.00192 -0.01433 0.05651 0.04236 2.03851 D54 -2.22387 0.00158 -0.01345 0.05399 0.04075 -2.18312 D55 2.02616 0.00099 -0.01228 0.04805 0.03546 2.06162 D56 -2.17417 0.00143 -0.01674 0.05701 0.04011 -2.13406 D57 -0.11100 0.00109 -0.01586 0.05449 0.03850 -0.07250 D58 -2.19382 -0.00155 -0.01835 0.04671 0.02817 -2.16565 D59 -0.11097 -0.00112 -0.02281 0.05567 0.03281 -0.07815 D60 1.95220 -0.00146 -0.02193 0.05314 0.03120 1.98340 D61 0.07138 0.00055 -0.00121 0.00105 -0.00026 0.07112 D62 -1.98889 -0.00013 0.00473 -0.01248 -0.00788 -1.99677 D63 2.00751 0.00152 0.00278 -0.00511 -0.00239 2.00512 D64 1.27474 -0.00307 0.00629 -0.03201 -0.02606 1.24868 D65 -0.78553 -0.00375 0.01223 -0.04554 -0.03368 -0.81921 D66 -3.07232 -0.00209 0.01028 -0.03817 -0.02819 -3.10051 D67 -0.87591 -0.00040 0.01294 0.00373 0.01669 -0.85922 D68 -2.93617 -0.00108 0.01888 -0.00981 0.00906 -2.92711 D69 1.06023 0.00057 0.01693 -0.00244 0.01456 1.07478 D70 -2.86520 -0.00028 0.01023 -0.04203 -0.03147 -2.89667 D71 1.35772 -0.00097 0.01617 -0.05557 -0.03909 1.31863 D72 -0.92907 0.00069 0.01422 -0.04819 -0.03360 -0.96266 D73 -1.08783 -0.00124 0.00208 -0.03649 -0.03415 -1.12198 D74 0.91855 0.00132 -0.00009 -0.02210 -0.02204 0.89651 D75 -3.00150 -0.00084 0.00339 -0.05429 -0.05077 -3.05227 D76 3.08400 -0.00104 0.00537 -0.03884 -0.03332 3.05068 D77 -1.19280 0.00151 0.00320 -0.02445 -0.02121 -1.21401 D78 1.17033 -0.00065 0.00668 -0.05664 -0.04994 1.12039 D79 1.06222 -0.00114 0.00398 -0.03858 -0.03451 1.02772 D80 3.06860 0.00141 0.00181 -0.02419 -0.02239 3.04621 D81 -0.85145 -0.00075 0.00529 -0.05638 -0.05113 -0.90257 D82 -0.89895 -0.00271 0.01550 -0.02858 -0.01295 -0.91189 D83 2.31586 -0.00168 -0.00526 -0.02092 -0.02632 2.28954 D84 3.04405 -0.00028 0.01247 -0.00193 0.01058 3.05463 D85 -0.02433 0.00074 -0.00830 0.00574 -0.00279 -0.02712 D86 0.96909 -0.00006 -0.00204 0.00276 0.00084 0.96993 D87 -2.08263 -0.00006 0.00552 -0.00845 -0.00282 -2.08545 D88 -0.03125 0.00088 -0.01565 0.02985 0.01397 -0.01728 D89 -3.08296 0.00088 -0.00808 0.01865 0.01031 -3.07265 D90 3.03515 -0.00003 0.00568 0.02264 0.02814 3.06330 D91 -0.01656 -0.00004 0.01325 0.01143 0.02448 0.00792 D92 -1.51106 -0.00205 0.00176 -0.01253 -0.01096 -1.52201 D93 0.89846 0.00235 0.00172 -0.00401 -0.00246 0.89600 D94 -3.12810 0.00060 0.00539 -0.00719 -0.00181 -3.12991 D95 1.54274 -0.00207 -0.00550 -0.00193 -0.00762 1.53512 D96 -2.33093 0.00233 -0.00555 0.00659 0.00088 -2.33005 D97 -0.07430 0.00058 -0.00188 0.00341 0.00153 -0.07277 Item Value Threshold Converged? Maximum Force 0.004606 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.097859 0.001800 NO RMS Displacement 0.019409 0.001200 NO Predicted change in Energy=-6.738112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416424 1.215386 0.151538 2 6 0 0.808371 0.065760 0.893634 3 6 0 -0.671660 0.329399 0.928954 4 6 0 -0.838926 1.664282 0.254224 5 8 0 0.396241 2.098889 -0.226871 6 1 0 1.321580 -0.167175 1.818634 7 1 0 -1.116710 0.343701 1.936385 8 8 0 -1.838034 2.304648 0.079593 9 8 0 2.559621 1.427524 -0.141534 10 6 0 -0.974370 -0.771889 -1.448587 11 6 0 0.523305 -1.164230 -1.548021 12 6 0 1.059877 -1.523208 -0.157943 13 6 0 0.196035 -2.523046 0.523996 14 6 0 -1.115450 -2.223332 0.589278 15 6 0 -1.512776 -0.918800 -0.012098 16 1 0 0.651299 -2.032967 -2.203354 17 1 0 1.122255 -0.358002 -1.984867 18 1 0 -1.092395 0.263512 -1.772965 19 1 0 -1.581708 -1.392536 -2.113781 20 1 0 0.622186 -3.409176 0.987557 21 1 0 -1.837890 -2.841810 1.115426 22 1 0 -2.575691 -0.684106 0.058135 23 1 0 2.129661 -1.724554 -0.136728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497356 0.000000 3 C 2.397800 1.503744 0.000000 4 C 2.301881 2.382794 1.505041 0.000000 5 O 1.401622 2.357752 2.368003 1.394982 0.000000 6 H 2.167874 1.083175 2.238554 3.235645 3.189888 7 H 3.219050 2.206925 1.101450 2.156563 3.170076 8 O 3.432662 3.560722 2.446109 1.199493 2.264563 9 O 1.199080 2.448030 3.576731 3.429694 2.266765 10 C 3.496507 3.060363 2.637645 2.975373 3.407717 11 C 3.057570 2.748784 3.129580 3.619978 3.522716 12 C 2.778993 1.921949 2.758935 3.733019 3.683035 13 C 3.950183 2.685797 3.008875 4.321763 4.686807 14 C 4.292643 3.005605 2.613190 3.911811 4.651118 15 C 3.627911 2.679073 1.775121 2.682781 3.577278 16 H 4.084450 3.744417 4.140332 4.682960 4.587349 17 H 2.669515 2.926407 3.490129 3.598526 3.107082 18 H 3.302113 3.280665 2.735274 2.477075 2.824014 19 H 4.574027 4.108971 3.612683 3.937424 4.434271 20 H 4.766163 3.481187 3.956566 5.330347 5.644879 21 H 5.289657 3.937747 3.383996 4.695153 5.586019 22 H 4.421965 3.565422 2.326124 2.927410 4.081503 23 H 3.038923 2.452076 3.633428 4.522119 4.198998 6 7 8 9 10 6 H 0.000000 7 H 2.494016 0.000000 8 O 4.372338 2.795228 0.000000 9 O 2.813906 4.359797 4.489724 0.000000 10 C 4.038787 3.566910 3.542081 4.362900 0.000000 11 C 3.600796 4.135770 4.500908 3.583571 1.551402 12 C 2.411260 3.550929 4.806953 3.310033 2.523570 13 C 2.914287 3.454907 5.257525 4.651502 2.885737 14 C 3.417340 2.899027 4.613514 5.231537 2.505889 15 C 3.456891 2.355285 3.241114 4.701745 1.541092 16 H 4.484066 5.090368 5.497594 4.457331 2.191527 17 H 3.813498 4.569635 4.484976 2.941429 2.203346 18 H 4.348834 3.710297 2.855555 4.165779 1.091424 19 H 5.039293 4.431093 4.306479 5.384524 1.093866 20 H 3.419125 4.243598 6.286881 5.331245 3.929258 21 H 4.198860 3.367722 5.249665 6.256618 3.406524 22 H 4.307586 2.590915 3.078514 5.556103 2.200488 23 H 2.627140 4.372002 5.658964 3.181271 3.501935 11 12 13 14 15 11 C 0.000000 12 C 1.532674 0.000000 13 C 2.499347 1.486923 0.000000 14 C 2.894004 2.404280 1.346879 0.000000 15 C 2.562210 2.646720 2.404379 1.490411 0.000000 16 H 1.095695 2.147207 2.808180 3.310050 3.275087 17 H 1.095253 2.167774 3.440885 3.887543 3.339116 18 H 2.167840 3.230006 3.834186 3.430031 2.162229 19 H 2.191640 3.289430 3.375839 2.866032 2.155516 20 H 3.388025 2.249582 1.087069 2.141082 3.429190 21 H 3.934903 3.428883 2.142020 1.086861 2.252771 22 H 3.523355 3.737398 3.358749 2.187152 1.090780 23 H 2.210450 1.088773 2.193868 3.362530 3.732576 16 17 18 19 20 16 H 0.000000 17 H 1.753581 0.000000 18 H 2.915393 2.309946 0.000000 19 H 2.324757 2.897980 1.760135 0.000000 20 H 3.475156 4.288943 4.903968 4.306075 0.000000 21 H 4.226652 4.954147 4.305995 3.548775 2.527890 22 H 4.165000 4.237334 2.539897 2.491404 4.303051 23 H 2.559613 2.509571 4.124478 4.218202 2.524767 21 22 23 21 H 0.000000 22 H 2.513544 0.000000 23 H 4.307855 4.822950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.444547 1.182656 -0.218456 2 6 0 0.234114 0.725954 -0.972345 3 6 0 0.248661 -0.776508 -0.911981 4 6 0 1.514746 -1.117709 -0.173226 5 8 0 2.133283 0.057238 0.254426 6 1 0 0.119639 1.210880 -1.934120 7 1 0 0.220946 -1.280702 -1.890864 8 8 0 1.973905 -2.195344 0.084957 9 8 0 1.834550 2.291710 0.017535 10 6 0 -0.963278 -0.743181 1.430510 11 6 0 -1.103780 0.801843 1.427674 12 6 0 -1.323678 1.301042 -0.004644 13 6 0 -2.431006 0.571749 -0.677621 14 6 0 -2.351885 -0.772618 -0.655247 15 6 0 -1.151663 -1.339946 0.022197 16 1 0 -1.959633 1.111985 2.037491 17 1 0 -0.223507 1.286670 1.863151 18 1 0 0.027087 -1.008892 1.804382 19 1 0 -1.697372 -1.197014 2.102586 20 1 0 -3.218501 1.107453 -1.201635 21 1 0 -3.064824 -1.415494 -1.164851 22 1 0 -1.095079 -2.429257 0.022703 23 1 0 -1.343323 2.385852 -0.095357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449984 0.8704179 0.6570762 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8375147705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.720623615 A.U. after 12 cycles Convg = 0.6497D-08 -V/T = 2.0097 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 -0.001347544 0.000907822 0.001719187 2 6 0.005075978 -0.041035924 -0.031406297 3 6 -0.016201446 -0.029599434 -0.007747361 4 6 -0.000318972 0.002428105 -0.001792716 5 8 -0.000581979 -0.001115812 -0.000575901 6 1 0.000916576 -0.000061050 0.002771665 7 1 0.000134469 -0.001291290 -0.007373467 8 8 0.000810655 -0.000170922 0.000449286 9 8 0.000082240 -0.000110906 0.000197103 10 6 -0.000149251 0.001048827 -0.001817961 11 6 0.001014078 -0.000772450 0.003407743 12 6 -0.007175043 0.033120412 0.024811609 13 6 0.001828981 0.004360126 -0.000711899 14 6 0.000602589 0.003333094 0.000053393 15 6 0.019150529 0.027768785 0.020655655 16 1 0.000132732 -0.000784149 0.000355049 17 1 -0.000462400 -0.000036579 -0.000013254 18 1 -0.004350581 0.000648474 -0.002822921 19 1 -0.000228379 0.000008742 -0.000669446 20 1 0.000475014 0.000212530 0.000051578 21 1 -0.000208089 -0.000106413 -0.000546503 22 1 0.000389322 0.000193088 -0.000005188 23 1 0.000410521 0.001054924 0.001010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.041035924 RMS 0.010348582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024099753 RMS 0.003302352 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.01D-04 DEPred=-6.74D-04 R= 1.50D-01 Trust test= 1.50D-01 RLast= 2.61D-01 DXMaxT set to 1.50D+00 ITU= 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00232 0.00430 0.00645 0.00886 0.00964 Eigenvalues --- 0.01040 0.01129 0.01380 0.01446 0.01491 Eigenvalues --- 0.01910 0.01947 0.02078 0.02498 0.02971 Eigenvalues --- 0.03691 0.03722 0.04004 0.04323 0.04524 Eigenvalues --- 0.04772 0.05107 0.05975 0.06153 0.06854 Eigenvalues --- 0.06959 0.07516 0.07672 0.08211 0.09433 Eigenvalues --- 0.11264 0.11434 0.12058 0.12324 0.13470 Eigenvalues --- 0.15818 0.17539 0.19069 0.20647 0.22889 Eigenvalues --- 0.23429 0.24312 0.24940 0.27052 0.27879 Eigenvalues --- 0.30233 0.31629 0.31833 0.32377 0.33600 Eigenvalues --- 0.35271 0.35525 0.35802 0.35973 0.36729 Eigenvalues --- 0.38699 0.41136 0.48872 0.54783 0.92369 Eigenvalues --- 0.980191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-3.79794576D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55648 0.44774 -0.00422 Iteration 1 RMS(Cart)= 0.01146772 RMS(Int)= 0.00019937 Iteration 2 RMS(Cart)= 0.00016878 RMS(Int)= 0.00011210 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011210 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00001447 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001541 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82959 -0.00103 -0.00152 0.00260 0.00111 2.83071 R2 2.64868 0.00028 0.00082 -0.00005 0.00073 2.64941 R3 2.26593 0.00000 -0.00044 0.00033 -0.00011 2.26583 R4 2.84166 0.00357 -0.00704 0.00123 -0.00577 2.83589 R5 2.04690 0.00952 -0.00193 0.00285 0.00089 2.04780 R6 3.63196 -0.02410 0.00000 0.00000 0.00000 3.63195 R7 2.84412 0.00185 0.01130 -0.00677 0.00453 2.84864 R8 2.08144 -0.00056 -0.01462 -0.00324 -0.01792 2.06352 R9 4.98443 -0.00704 0.00356 0.01071 0.01415 4.99858 R10 3.35449 -0.01812 -0.00001 0.00000 -0.00002 3.35448 R11 5.16892 0.00089 0.00029 0.02549 0.02607 5.19499 R12 2.63613 -0.00031 -0.00414 -0.00436 -0.00857 2.62757 R13 2.26671 -0.00083 -0.00142 0.00107 -0.00036 2.26635 R14 4.55662 -0.01078 -0.00047 0.02280 0.02250 4.57912 R15 5.50721 -0.00888 -0.01550 0.06468 0.04916 5.55636 R16 4.45084 -0.01153 0.00370 -0.01366 -0.00982 4.44102 R17 2.93172 -0.00057 0.00228 0.00739 0.00969 2.94141 R18 2.91224 -0.00056 -0.00087 -0.00368 -0.00458 2.90766 R19 2.06249 -0.00130 0.00352 0.00163 0.00528 2.06777 R20 2.06711 0.00053 0.00118 0.00068 0.00186 2.06896 R21 2.89633 -0.00013 -0.00252 0.00044 -0.00212 2.89421 R22 2.07056 0.00042 -0.00018 0.00098 0.00080 2.07136 R23 2.06973 -0.00027 0.00002 -0.00098 -0.00095 2.06877 R24 2.80988 -0.00175 -0.01542 0.00083 -0.01460 2.79528 R25 2.05748 0.00023 -0.00009 0.00012 0.00003 2.05752 R26 2.54523 -0.00226 0.00113 0.00486 0.00603 2.55126 R27 2.05426 0.00004 -0.00003 -0.00014 -0.00016 2.05410 R28 2.81647 -0.00238 -0.00123 -0.00471 -0.00592 2.81055 R29 2.05387 -0.00007 -0.00017 0.00007 -0.00010 2.05377 R30 2.06128 -0.00034 -0.00064 0.00029 -0.00036 2.06092 A1 1.89884 0.00033 0.00304 0.00133 0.00444 1.90328 A2 2.27067 -0.00041 -0.00168 -0.00003 -0.00174 2.26894 A3 2.11347 0.00008 -0.00148 -0.00116 -0.00266 2.11082 A4 1.85117 -0.00014 0.00032 -0.00498 -0.00480 1.84637 A5 1.97788 -0.00114 0.00372 -0.02099 -0.01743 1.96045 A6 2.07599 -0.00232 -0.00281 -0.00189 -0.00486 2.07113 A7 1.82798 -0.00072 -0.00102 0.00348 0.00253 1.83051 A8 2.00584 -0.00077 0.00011 0.01521 0.01535 2.02119 A9 1.58938 -0.00076 -0.00282 0.00287 0.00006 1.58944 A10 1.69508 -0.00018 0.00105 0.00941 0.01044 1.70552 A11 1.93224 0.00054 -0.00136 -0.00869 -0.01026 1.92197 A12 1.52424 -0.00274 -0.00541 -0.00026 -0.00571 1.51853 A13 1.11678 -0.00257 -0.00590 0.00125 -0.00461 1.11217 A14 2.47107 0.00339 0.00808 -0.01225 -0.00424 2.46682 A15 2.57113 0.00150 0.00032 -0.02490 -0.02452 2.54660 A16 1.90979 -0.00039 -0.00064 0.00130 0.00066 1.91045 A17 2.25408 0.00029 -0.00086 -0.00177 -0.00263 2.25146 A18 2.11880 0.00010 0.00153 0.00048 0.00201 2.12081 A19 1.93369 0.00091 -0.00210 -0.00093 -0.00308 1.93061 A20 0.88859 -0.00614 -0.00001 -0.00997 -0.01007 0.87851 A21 1.17178 -0.00480 -0.00256 -0.01639 -0.01892 1.15285 A22 0.80143 -0.00402 -0.00403 0.00566 0.00170 0.80313 A23 1.62339 -0.00297 0.00105 -0.01590 -0.01475 1.60865 A24 0.70701 -0.00443 -0.00113 -0.00350 -0.00461 0.70240 A25 2.58444 -0.00164 -0.00748 0.02003 0.01243 2.59688 A26 1.95293 -0.00419 -0.00737 -0.00825 -0.01554 1.93739 A27 1.90208 0.00193 0.02318 0.01391 0.03723 1.93931 A28 1.93214 0.00331 0.00759 -0.01576 -0.00821 1.92393 A29 1.90677 -0.00043 -0.00776 -0.00881 -0.01657 1.89020 A30 1.89523 0.00259 -0.00356 0.01701 0.01335 1.90857 A31 1.87286 -0.00324 -0.01305 0.00223 -0.01033 1.86252 A32 1.91672 0.00217 0.00562 0.00560 0.01125 1.92797 A33 1.93009 -0.00016 -0.00017 -0.00518 -0.00541 1.92468 A34 1.94693 -0.00108 -0.00253 -0.00006 -0.00258 1.94435 A35 1.89215 -0.00061 -0.00440 -0.00025 -0.00463 1.88752 A36 1.92059 -0.00094 -0.00071 0.00007 -0.00066 1.91993 A37 1.85584 0.00053 0.00194 -0.00043 0.00150 1.85735 A38 2.27804 0.00434 0.00072 -0.01859 -0.01805 2.25999 A39 1.55218 -0.00279 -0.00701 -0.01961 -0.02675 1.52543 A40 1.94987 -0.00202 -0.00139 0.00234 0.00106 1.95093 A41 1.98774 -0.00001 0.00264 0.00673 0.00898 1.99672 A42 2.02366 0.00036 0.00775 0.00806 0.01574 2.03939 A43 1.74635 0.00044 0.00218 0.00116 0.00319 1.74953 A44 1.89454 -0.00138 -0.01126 -0.00637 -0.01745 1.87709 A45 2.02449 -0.00242 0.00198 -0.00522 -0.00330 2.02120 A46 2.11292 0.00154 -0.00375 0.00560 0.00169 2.11460 A47 2.14414 0.00078 0.00140 -0.00149 -0.00017 2.14396 A48 2.02061 0.00152 -0.00040 0.00275 0.00233 2.02294 A49 2.14608 -0.00071 0.00112 -0.00387 -0.00276 2.14332 A50 2.11322 -0.00079 -0.00084 0.00061 -0.00022 2.11300 A51 2.29332 0.00501 -0.00324 0.00835 0.00502 2.29834 A52 1.66146 -0.00214 -0.00425 0.00906 0.00482 1.66628 A53 1.56606 -0.00048 0.00541 -0.01568 -0.01023 1.55583 A54 1.94595 -0.00053 0.00545 -0.00608 -0.00059 1.94535 A55 1.96054 -0.00167 -0.00453 0.00739 0.00281 1.96335 A56 2.00658 0.00007 0.00114 -0.00471 -0.00356 2.00302 D1 0.00204 -0.00124 0.00508 -0.01817 -0.01310 -0.01105 D2 -2.30650 0.00288 0.00567 0.00495 0.01041 -2.29609 D3 -3.11785 -0.00154 0.00991 -0.02579 -0.01581 -3.13366 D4 0.85680 0.00258 0.01050 -0.00266 0.00769 0.86449 D5 0.04678 0.00118 -0.00153 0.01372 0.01217 0.05895 D6 -3.11420 0.00143 -0.00585 0.02053 0.01460 -3.09960 D7 -0.04502 0.00089 -0.00608 0.01530 0.00917 -0.03585 D8 -2.16904 0.00119 -0.00372 0.01466 0.01104 -2.15801 D9 1.48252 -0.00214 -0.01242 0.01581 0.00329 1.48582 D10 1.08774 -0.00182 -0.01196 0.01883 0.00686 1.09461 D11 2.20746 -0.00274 -0.00286 -0.02047 -0.02335 2.18411 D12 0.08343 -0.00244 -0.00050 -0.02111 -0.02149 0.06195 D13 -2.54819 -0.00578 -0.00920 -0.01996 -0.02923 -2.57742 D14 -2.94297 -0.00545 -0.00874 -0.01694 -0.02566 -2.96863 D15 -2.03520 -0.00085 0.00495 -0.02771 -0.02265 -2.05784 D16 -2.56894 -0.00253 0.00479 -0.02622 -0.02133 -2.59027 D17 2.05500 0.00263 0.00343 0.00214 0.00545 2.06045 D18 1.52125 0.00096 0.00326 0.00363 0.00677 1.52802 D19 0.07464 -0.00028 0.00551 -0.00761 -0.00211 0.07253 D20 -3.10174 -0.00019 0.00678 -0.00732 -0.00053 -3.10227 D21 2.24625 -0.00136 0.00421 0.00808 0.01219 2.25843 D22 -0.93014 -0.00128 0.00548 0.00837 0.01377 -0.91637 D23 -1.50313 0.00120 0.00979 -0.01035 -0.00054 -1.50368 D24 1.60367 0.00129 0.01107 -0.01006 0.00104 1.60471 D25 -1.51044 0.00023 0.00531 -0.01699 -0.01164 -1.52207 D26 1.59637 0.00032 0.00658 -0.01669 -0.01006 1.58631 D27 -2.12945 -0.00160 -0.00410 -0.00986 -0.01408 -2.14353 D28 2.08736 -0.00054 -0.00186 -0.01836 -0.02022 2.06714 D29 0.10874 0.00052 0.00275 0.00720 0.00981 0.11855 D30 0.79935 0.00350 0.01117 -0.00900 0.00157 0.80091 D31 0.05443 0.00085 0.01410 -0.00265 0.01141 0.06584 D32 2.16420 0.00066 0.00118 0.00701 0.00817 2.17237 D33 2.47938 -0.00083 0.02263 -0.04647 -0.02385 2.45553 D34 1.88185 0.00014 0.01321 0.00070 0.01390 1.89575 D35 -2.29157 -0.00005 0.00029 0.01037 0.01066 -2.28090 D36 -1.97639 -0.00154 0.02174 -0.04311 -0.02136 -1.99774 D37 -2.29425 -0.00050 0.00852 -0.02342 -0.01486 -2.30911 D38 -0.18448 -0.00069 -0.00441 -0.01375 -0.01810 -0.20258 D39 0.13070 -0.00218 0.01704 -0.06724 -0.05012 0.08058 D40 -0.07717 -0.00059 -0.00233 -0.00363 -0.00594 -0.08311 D41 3.09603 -0.00067 -0.00344 -0.00384 -0.00727 3.08875 D42 0.17417 0.00010 -0.00042 0.01980 0.01910 0.19327 D43 2.28822 -0.00052 -0.00326 0.00071 -0.00228 2.28594 D44 -1.11427 -0.00072 0.00301 0.00831 0.01124 -1.10303 D45 2.90282 -0.00118 0.00578 0.01262 0.01839 2.92121 D46 -0.15449 -0.00058 -0.00194 -0.01435 -0.01643 -0.17092 D47 2.02357 -0.00019 -0.00081 -0.00723 -0.00811 2.01546 D48 -2.25158 -0.00025 0.00067 -0.01317 -0.01255 -2.26413 D49 0.59553 -0.00337 -0.01411 0.01813 0.00431 0.59984 D50 2.68303 -0.00284 -0.01610 0.01813 0.00229 2.68532 D51 -1.53860 -0.00296 -0.01540 0.01419 -0.00094 -1.53954 D52 -0.04899 0.00171 -0.01657 0.02804 0.01147 -0.03752 D53 2.03851 0.00224 -0.01856 0.02805 0.00946 2.04796 D54 -2.18312 0.00212 -0.01786 0.02411 0.00622 -2.17690 D55 2.06162 -0.00021 -0.01553 0.02108 0.00546 2.06709 D56 -2.13406 0.00032 -0.01752 0.02109 0.00345 -2.13061 D57 -0.07250 0.00020 -0.01682 0.01715 0.00021 -0.07229 D58 -2.16565 -0.00105 -0.01220 0.02300 0.01067 -2.15498 D59 -0.07815 -0.00051 -0.01419 0.02301 0.00866 -0.06950 D60 1.98340 -0.00064 -0.01349 0.01907 0.00542 1.98882 D61 0.07112 0.00044 0.00013 0.00698 0.00716 0.07828 D62 -1.99677 -0.00008 0.00342 -0.00806 -0.00468 -2.00145 D63 2.00512 0.00174 0.00102 -0.00261 -0.00166 2.00347 D64 1.24868 -0.00297 0.01146 -0.01293 -0.00120 1.24748 D65 -0.81921 -0.00349 0.01474 -0.02797 -0.01304 -0.83225 D66 -3.10051 -0.00167 0.01234 -0.02252 -0.01002 -3.11052 D67 -0.85922 -0.00241 -0.00761 -0.01913 -0.02672 -0.88594 D68 -2.92711 -0.00293 -0.00432 -0.03418 -0.03856 -2.96567 D69 1.07478 -0.00110 -0.00672 -0.02872 -0.03554 1.03924 D70 -2.89667 0.00025 0.01379 -0.02646 -0.01259 -2.90926 D71 1.31863 -0.00027 0.01708 -0.04150 -0.02443 1.29420 D72 -0.96266 0.00156 0.01468 -0.03605 -0.02141 -0.98407 D73 -1.12198 -0.00049 0.01511 -0.03425 -0.01918 -1.14116 D74 0.89651 0.00184 0.00978 -0.01731 -0.00768 0.88883 D75 -3.05227 0.00036 0.02246 0.00338 0.02584 -3.02643 D76 3.05068 -0.00124 0.01469 -0.03115 -0.01645 3.03423 D77 -1.21401 0.00109 0.00936 -0.01421 -0.00496 -1.21897 D78 1.12039 -0.00039 0.02204 0.00649 0.02856 1.14896 D79 1.02772 -0.00102 0.01524 -0.03053 -0.01527 1.01245 D80 3.04621 0.00131 0.00990 -0.01358 -0.00377 3.04243 D81 -0.90257 -0.00017 0.02259 0.00711 0.02975 -0.87283 D82 -0.91189 -0.00281 0.00550 0.00737 0.01280 -0.89910 D83 2.28954 -0.00099 0.01176 0.02750 0.03935 2.32889 D84 3.05463 -0.00108 -0.00489 -0.01305 -0.01806 3.03657 D85 -0.02712 0.00074 0.00137 0.00708 0.00850 -0.01863 D86 0.96993 0.00102 -0.00034 -0.01756 -0.01802 0.95191 D87 -2.08545 0.00085 0.00116 -0.01096 -0.00986 -2.09531 D88 -0.01728 0.00185 -0.00595 -0.00559 -0.01147 -0.02874 D89 -3.07265 0.00167 -0.00444 0.00101 -0.00331 -3.07597 D90 3.06330 0.00002 -0.01257 -0.02586 -0.03845 3.02485 D91 0.00792 -0.00016 -0.01107 -0.01925 -0.03029 -0.02237 D92 -1.52201 -0.00097 0.00483 0.00571 0.01066 -1.51136 D93 0.89600 0.00335 0.00106 0.01870 0.01985 0.91586 D94 -3.12991 0.00056 0.00072 0.01935 0.02013 -3.10978 D95 1.53512 -0.00080 0.00347 -0.00100 0.00252 1.53764 D96 -2.33005 0.00353 -0.00030 0.01198 0.01172 -2.31833 D97 -0.07277 0.00074 -0.00065 0.01264 0.01199 -0.06079 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.071698 0.001800 NO RMS Displacement 0.011504 0.001200 NO Predicted change in Energy=-4.881722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415210 1.219536 0.147935 2 6 0 0.819241 0.059481 0.884774 3 6 0 -0.657651 0.321338 0.932621 4 6 0 -0.835819 1.658048 0.258950 5 8 0 0.389404 2.097222 -0.230233 6 1 0 1.340142 -0.151117 1.811383 7 1 0 -1.105088 0.339997 1.928533 8 8 0 -1.840107 2.292828 0.095282 9 8 0 2.557030 1.445160 -0.140160 10 6 0 -0.978494 -0.769273 -1.455759 11 6 0 0.523770 -1.167705 -1.540859 12 6 0 1.058545 -1.539330 -0.154657 13 6 0 0.192286 -2.530353 0.520247 14 6 0 -1.121141 -2.222672 0.574333 15 6 0 -1.506888 -0.914080 -0.017938 16 1 0 0.650049 -2.034912 -2.199250 17 1 0 1.127024 -0.361944 -1.971329 18 1 0 -1.130336 0.266284 -1.774947 19 1 0 -1.575071 -1.396183 -2.126409 20 1 0 0.613596 -3.404477 1.010079 21 1 0 -1.849385 -2.839316 1.094486 22 1 0 -2.566781 -0.670408 0.063562 23 1 0 2.131708 -1.719852 -0.120043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497945 0.000000 3 C 2.391494 1.500689 0.000000 4 C 2.296029 2.384595 1.507438 0.000000 5 O 1.402006 2.362284 2.366921 1.390448 0.000000 6 H 2.156707 1.083649 2.233072 3.227682 3.182314 7 H 3.208741 2.207071 1.091965 2.144124 3.159369 8 O 3.428092 3.561357 2.446653 1.199302 2.261623 9 O 1.199024 2.447551 3.570435 3.422869 2.265370 10 C 3.501002 3.065416 2.645134 2.975310 3.404387 11 C 3.057059 2.734407 3.119472 3.615615 3.520730 12 C 2.798234 1.921947 2.754921 3.739373 3.698374 13 C 3.961795 2.689459 3.004095 4.320645 4.692176 14 C 4.296939 3.011590 2.610591 3.903955 4.646564 15 C 3.621945 2.678355 1.775113 2.672609 3.564958 16 H 4.084872 3.731797 4.131659 4.678515 4.584702 17 H 2.659964 2.903386 3.476329 3.592668 3.102095 18 H 3.329559 3.304199 2.749070 2.482032 2.836914 19 H 4.577817 4.113260 3.626183 3.945220 4.433793 20 H 4.771517 3.472318 3.937482 5.319225 5.644229 21 H 5.294130 3.945702 3.381740 4.685265 5.580005 22 H 4.408544 3.559813 2.320259 2.907939 4.060187 23 H 3.037298 2.428631 3.613181 4.512212 4.197358 6 7 8 9 10 6 H 0.000000 7 H 2.496811 0.000000 8 O 4.362551 2.777518 0.000000 9 O 2.799542 4.348791 4.484282 0.000000 10 C 4.053690 3.563697 3.539007 4.374293 0.000000 11 C 3.596865 4.118619 4.498906 3.594881 1.556530 12 C 2.423168 3.543002 4.811454 3.339588 2.536806 13 C 2.940300 3.450414 5.251123 4.672563 2.894258 14 C 3.446672 2.898515 4.597406 5.243323 2.500798 15 C 3.469021 2.350086 3.226160 4.700678 1.538667 16 H 4.484427 5.075361 5.495005 4.470719 2.192435 17 H 3.794572 4.547963 4.485817 2.943419 2.205660 18 H 4.374842 3.704299 2.847527 4.202254 1.094219 19 H 5.055182 4.435962 4.314506 5.393762 1.094848 20 H 3.428456 4.221199 6.270311 5.349669 3.944541 21 H 4.232427 3.370110 5.228517 6.268778 3.398128 22 H 4.311448 2.575962 3.051201 5.547122 2.200175 23 H 2.611113 4.349309 5.650069 3.193525 3.515835 11 12 13 14 15 11 C 0.000000 12 C 1.531550 0.000000 13 C 2.492959 1.479198 0.000000 14 C 2.879708 2.397794 1.350068 0.000000 15 C 2.550918 2.644065 2.406071 1.487279 0.000000 16 H 1.096117 2.143089 2.801905 3.296229 3.266001 17 H 1.094748 2.165924 3.432737 3.872590 3.325369 18 H 2.201633 3.267535 3.852067 3.422587 2.149914 19 H 2.190937 3.293058 3.378562 2.860619 2.163959 20 H 3.393891 2.243515 1.086982 2.143794 3.428608 21 H 3.920610 3.421459 2.143276 1.086806 2.249739 22 H 3.517524 3.734386 3.358632 2.181808 1.090592 23 H 2.215638 1.088790 2.197326 3.363929 3.728147 16 17 18 19 20 16 H 0.000000 17 H 1.754502 0.000000 18 H 2.940290 2.351363 0.000000 19 H 2.316126 2.897416 1.756449 0.000000 20 H 3.489531 4.290619 4.926678 4.319845 0.000000 21 H 4.212236 4.939191 4.288989 3.540063 2.528400 22 H 4.162954 4.228490 2.514137 2.511218 4.299515 23 H 2.572485 2.506106 4.162256 4.227349 2.533733 21 22 23 21 H 0.000000 22 H 2.506317 0.000000 23 H 4.310149 4.817764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.454894 1.175436 -0.209167 2 6 0 0.236126 0.738794 -0.962683 3 6 0 0.243962 -0.761206 -0.917901 4 6 0 1.506938 -1.119780 -0.177167 5 8 0 2.131491 0.041909 0.263012 6 1 0 0.149174 1.229698 -1.924840 7 1 0 0.220136 -1.265802 -1.885993 8 8 0 1.955325 -2.204493 0.069150 9 8 0 1.861809 2.278601 0.025575 10 6 0 -0.966371 -0.746637 1.434038 11 6 0 -1.105653 0.803575 1.419000 12 6 0 -1.333106 1.306935 -0.009475 13 6 0 -2.433590 0.579762 -0.678936 14 6 0 -2.352560 -0.767502 -0.647315 15 6 0 -1.149864 -1.330581 0.022359 16 1 0 -1.960649 1.114092 2.030582 17 1 0 -0.224071 1.288103 1.850879 18 1 0 0.016640 -1.050484 1.806439 19 1 0 -1.708326 -1.186944 2.108074 20 1 0 -3.205873 1.111090 -1.229208 21 1 0 -3.066135 -1.412309 -1.153461 22 1 0 -1.087726 -2.419330 0.009910 23 1 0 -1.326823 2.390983 -0.110795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478038 0.8697498 0.6567615 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1162024262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.720984925 A.U. after 11 cycles Convg = 0.7583D-08 -V/T = 2.0096 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 -0.000216128 0.000157491 -0.000223293 2 6 0.003922267 -0.038747209 -0.027825081 3 6 -0.016439393 -0.026898510 -0.015586304 4 6 -0.000757101 0.000901198 -0.000756969 5 8 0.000914653 -0.000924828 -0.000504616 6 1 0.000807212 -0.001384124 0.002594243 7 1 -0.001591484 -0.002489644 -0.001618128 8 8 -0.000142875 0.000340371 0.000194426 9 8 0.000354341 -0.000281828 0.000235006 10 6 0.000812026 0.001397853 -0.000482585 11 6 0.000309113 0.000965766 -0.000037898 12 6 -0.004829188 0.038972081 0.023878614 13 6 -0.001924757 0.003837898 0.002222777 14 6 0.003528385 0.001132871 0.001543199 15 6 0.016228998 0.025630470 0.021002992 16 1 -0.000087623 -0.000212562 0.000050584 17 1 -0.000092647 -0.000010227 -0.000323902 18 1 -0.000098116 -0.000828321 -0.003435196 19 1 -0.000603496 -0.000182632 0.000963448 20 1 0.000143606 -0.000508337 -0.000911754 21 1 -0.000126972 0.000008700 -0.000132940 22 1 0.000046515 0.000084497 -0.000368151 23 1 -0.000157336 -0.000960975 -0.000478470 ------------------------------------------------------------------- Cartesian Forces: Max 0.038972081 RMS 0.010134152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024348432 RMS 0.003250870 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -3.61D-04 DEPred=-4.88D-04 R= 7.40D-01 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.5227D+00 5.9054D-01 Trust test= 7.40D-01 RLast= 1.97D-01 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00195 0.00564 0.00646 0.00861 0.00979 Eigenvalues --- 0.01039 0.01240 0.01288 0.01468 0.01672 Eigenvalues --- 0.01926 0.02068 0.02364 0.02790 0.02876 Eigenvalues --- 0.03609 0.03686 0.03874 0.04341 0.04491 Eigenvalues --- 0.04902 0.05248 0.06123 0.06260 0.06715 Eigenvalues --- 0.06890 0.07418 0.07552 0.08294 0.09585 Eigenvalues --- 0.10977 0.11490 0.11737 0.12332 0.13343 Eigenvalues --- 0.15244 0.17409 0.18584 0.20744 0.22978 Eigenvalues --- 0.23337 0.24365 0.24753 0.27145 0.27805 Eigenvalues --- 0.30314 0.31501 0.31764 0.32377 0.33590 Eigenvalues --- 0.35148 0.35383 0.35750 0.35971 0.36035 Eigenvalues --- 0.38401 0.40663 0.47875 0.54951 0.92380 Eigenvalues --- 0.978861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-2.11536311D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71810 0.16492 0.00260 0.11439 Iteration 1 RMS(Cart)= 0.01821354 RMS(Int)= 0.00043130 Iteration 2 RMS(Cart)= 0.00038212 RMS(Int)= 0.00020968 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020968 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83071 -0.00079 0.00039 -0.00472 -0.00438 2.82633 R2 2.64941 0.00024 -0.00126 -0.00615 -0.00751 2.64190 R3 2.26583 0.00022 0.00007 0.00123 0.00130 2.26713 R4 2.83589 0.00383 0.00259 0.01908 0.02198 2.85787 R5 2.04780 0.00927 0.00116 0.01100 0.01242 2.06022 R6 3.63195 -0.02435 0.00000 0.00000 0.00001 3.63196 R7 2.84864 0.00111 0.00051 0.01453 0.01513 2.86378 R8 2.06352 0.00449 0.00355 -0.00970 -0.00619 2.05733 R9 4.99858 -0.00810 -0.00192 0.01284 0.01114 5.00972 R10 3.35448 -0.01827 0.00000 0.00000 0.00000 3.35447 R11 5.19499 0.00055 -0.01096 0.05376 0.04293 5.23792 R12 2.62757 0.00159 0.00197 0.00406 0.00601 2.63357 R13 2.26635 0.00028 -0.00008 -0.00102 -0.00109 2.26526 R14 4.57912 -0.01005 -0.00907 0.04207 0.03275 4.61187 R15 5.55636 -0.00885 -0.03198 0.07549 0.04338 5.59974 R16 4.44102 -0.01046 0.00323 -0.03018 -0.02686 4.41415 R17 2.94141 -0.00267 -0.00327 -0.00394 -0.00734 2.93408 R18 2.90766 0.00213 0.00189 0.00861 0.01054 2.91820 R19 2.06777 -0.00231 -0.00063 0.00581 0.00498 2.07276 R20 2.06896 -0.00016 0.00005 0.00141 0.00146 2.07042 R21 2.89421 0.00057 0.00032 -0.00500 -0.00483 2.88938 R22 2.07136 0.00012 0.00014 0.00160 0.00175 2.07311 R23 2.06877 0.00008 0.00017 -0.00115 -0.00099 2.06779 R24 2.79528 0.00251 0.00027 0.01350 0.01385 2.80912 R25 2.05752 -0.00001 0.00014 0.00045 0.00059 2.05811 R26 2.55126 -0.00432 -0.00233 -0.00032 -0.00273 2.54853 R27 2.05410 0.00005 0.00012 0.00031 0.00043 2.05453 R28 2.81055 -0.00111 0.00175 0.00040 0.00211 2.81266 R29 2.05377 0.00001 -0.00004 0.00028 0.00023 2.05400 R30 2.06092 -0.00006 0.00013 -0.00065 -0.00052 2.06040 A1 1.90328 -0.00032 0.00028 -0.00171 -0.00159 1.90169 A2 2.26894 -0.00034 -0.00068 -0.00233 -0.00292 2.26601 A3 2.11082 0.00067 0.00038 0.00408 0.00454 2.11535 A4 1.84637 0.00050 -0.00030 0.01123 0.01099 1.85736 A5 1.96045 -0.00135 0.00405 -0.02994 -0.02592 1.93453 A6 2.07113 -0.00177 0.00173 0.01907 0.02081 2.09194 A7 1.83051 -0.00070 -0.00001 -0.01949 -0.01974 1.81077 A8 2.02119 -0.00108 -0.00269 0.03339 0.03072 2.05191 A9 1.58944 -0.00050 -0.00224 -0.00495 -0.00702 1.58242 A10 1.70552 -0.00065 -0.00648 0.00684 0.00048 1.70601 A11 1.92197 0.00100 0.00172 0.01373 0.01542 1.93740 A12 1.51853 -0.00259 0.00185 -0.01961 -0.01799 1.50054 A13 1.11217 -0.00227 0.00123 -0.01640 -0.01512 1.09705 A14 2.46682 0.00293 0.00198 -0.01894 -0.01706 2.44977 A15 2.54660 0.00212 0.00896 -0.04082 -0.03197 2.51464 A16 1.91045 -0.00073 -0.00080 0.00665 0.00589 1.91634 A17 2.25146 0.00043 0.00166 -0.00137 0.00026 2.25171 A18 2.12081 0.00030 -0.00083 -0.00507 -0.00593 2.11488 A19 1.93061 0.00123 0.00100 0.00042 0.00115 1.93176 A20 0.87851 -0.00657 0.00421 -0.01775 -0.01328 0.86523 A21 1.15285 -0.00444 0.00698 -0.03111 -0.02377 1.12909 A22 0.80313 -0.00383 -0.00092 0.01226 0.01130 0.81442 A23 1.60865 -0.00171 0.00639 -0.00800 -0.00157 1.60708 A24 0.70240 -0.00392 0.00075 -0.00297 -0.00227 0.70012 A25 2.59688 -0.00271 -0.00405 -0.02106 -0.02474 2.57214 A26 1.93739 -0.00227 0.00242 -0.00199 0.00057 1.93796 A27 1.93931 -0.00095 -0.00700 0.02035 0.01321 1.95252 A28 1.92393 0.00326 0.00404 0.00317 0.00657 1.93049 A29 1.89020 0.00132 0.00321 -0.00077 0.00242 1.89262 A30 1.90857 0.00106 -0.00166 -0.02359 -0.02531 1.88326 A31 1.86252 -0.00241 -0.00113 0.00227 0.00151 1.86403 A32 1.92797 0.00059 -0.00253 0.00699 0.00447 1.93244 A33 1.92468 -0.00029 0.00122 -0.00294 -0.00169 1.92299 A34 1.94435 -0.00015 0.00034 -0.00253 -0.00223 1.94212 A35 1.88752 0.00017 -0.00086 -0.00395 -0.00490 1.88262 A36 1.91993 -0.00044 0.00153 0.00225 0.00387 1.92380 A37 1.85735 0.00010 0.00039 -0.00019 0.00020 1.85755 A38 2.25999 0.00543 0.00757 -0.01893 -0.01124 2.24875 A39 1.52543 -0.00191 0.00536 0.00166 0.00689 1.53232 A40 1.95093 -0.00131 0.00382 0.00913 0.01309 1.96402 A41 1.99672 -0.00086 -0.00353 -0.00648 -0.00998 1.98675 A42 2.03939 -0.00009 -0.00336 0.00001 -0.00343 2.03597 A43 1.74953 0.00110 0.00429 -0.00007 0.00412 1.75366 A44 1.87709 -0.00120 0.00096 0.03871 0.03935 1.91645 A45 2.02120 -0.00192 0.00055 -0.00555 -0.00509 2.01610 A46 2.11460 0.00178 -0.00142 0.00014 -0.00166 2.11294 A47 2.14396 0.00007 0.00156 0.00913 0.00990 2.15386 A48 2.02294 0.00090 -0.00076 0.00711 0.00651 2.02945 A49 2.14332 -0.00042 0.00131 -0.00243 -0.00134 2.14199 A50 2.11300 -0.00044 -0.00069 -0.00239 -0.00329 2.10970 A51 2.29834 0.00480 -0.00108 0.00485 0.00364 2.30198 A52 1.66628 -0.00216 -0.00695 0.00683 -0.00013 1.66616 A53 1.55583 -0.00067 0.00486 -0.01661 -0.01168 1.54415 A54 1.94535 -0.00067 0.00456 -0.00114 0.00358 1.94893 A55 1.96335 -0.00142 -0.00200 0.00431 0.00223 1.96558 A56 2.00302 0.00041 0.00003 0.00003 -0.00006 2.00296 D1 -0.01105 -0.00069 0.00283 -0.01842 -0.01549 -0.02654 D2 -2.29609 0.00222 -0.00227 -0.03029 -0.03216 -2.32825 D3 -3.13366 -0.00109 0.00410 -0.02099 -0.01695 3.13257 D4 0.86449 0.00181 -0.00099 -0.03286 -0.03362 0.83086 D5 0.05895 0.00069 -0.00350 0.03424 0.03076 0.08971 D6 -3.09960 0.00104 -0.00466 0.03647 0.03199 -3.06761 D7 -0.03585 0.00045 -0.00118 -0.00229 -0.00365 -0.03950 D8 -2.15801 0.00035 -0.00173 -0.02578 -0.02749 -2.18550 D9 1.48582 -0.00237 0.00013 -0.02401 -0.02400 1.46181 D10 1.09461 -0.00206 -0.00146 -0.01817 -0.01971 1.07489 D11 2.18411 -0.00232 0.00554 -0.01868 -0.01326 2.17084 D12 0.06195 -0.00242 0.00500 -0.04216 -0.03710 0.02485 D13 -2.57742 -0.00514 0.00685 -0.04039 -0.03361 -2.61103 D14 -2.96863 -0.00483 0.00526 -0.03456 -0.02932 -2.99795 D15 -2.05784 0.00055 0.00213 0.03455 0.03673 -2.02111 D16 -2.59027 -0.00193 0.00062 0.02466 0.02534 -2.56493 D17 2.06045 0.00263 -0.00288 0.03005 0.02763 2.08808 D18 1.52802 0.00015 -0.00438 0.02016 0.01624 1.54426 D19 0.07253 -0.00015 -0.00092 0.02268 0.02193 0.09446 D20 -3.10227 -0.00020 0.00055 0.02992 0.03072 -3.07155 D21 2.25843 -0.00132 -0.00319 0.05885 0.05568 2.31412 D22 -0.91637 -0.00136 -0.00172 0.06610 0.06447 -0.85190 D23 -1.50368 0.00102 0.00091 0.03202 0.03256 -1.47111 D24 1.60471 0.00098 0.00239 0.03927 0.04135 1.64606 D25 -1.52207 0.00083 0.00618 0.00951 0.01523 -1.50684 D26 1.58631 0.00078 0.00765 0.01676 0.02402 1.61033 D27 -2.14353 -0.00117 0.00392 -0.00433 -0.00048 -2.14401 D28 2.06714 -0.00028 0.00449 -0.01205 -0.00813 2.05900 D29 0.11855 0.00036 -0.00337 0.02028 0.01676 0.13531 D30 0.80091 0.00250 0.00047 -0.00572 -0.00487 0.79605 D31 0.06584 -0.00053 0.00402 -0.01029 -0.00628 0.05956 D32 2.17237 0.00054 -0.00092 -0.00087 -0.00169 2.17068 D33 2.45553 -0.00102 0.02356 -0.05989 -0.03573 2.41980 D34 1.89575 -0.00122 0.00412 -0.02967 -0.02564 1.87011 D35 -2.28090 -0.00014 -0.00083 -0.02024 -0.02105 -2.30196 D36 -1.99774 -0.00171 0.02366 -0.07927 -0.05509 -2.05284 D37 -2.30911 -0.00126 0.01106 -0.04555 -0.03444 -2.34355 D38 -0.20258 -0.00019 0.00612 -0.03612 -0.02985 -0.23243 D39 0.08058 -0.00175 0.03060 -0.09514 -0.06389 0.01670 D40 -0.08311 -0.00039 0.00274 -0.03653 -0.03415 -0.11726 D41 3.08875 -0.00035 0.00136 -0.04320 -0.04225 3.04651 D42 0.19327 0.00010 -0.00317 0.04659 0.04351 0.23678 D43 2.28594 -0.00054 0.00047 0.03132 0.03163 2.31757 D44 -1.10303 -0.00171 0.00184 0.02065 0.02278 -1.08025 D45 2.92121 -0.00181 -0.00288 -0.00901 -0.01217 2.90904 D46 -0.17092 -0.00023 0.00557 -0.03416 -0.02887 -0.19979 D47 2.01546 -0.00018 0.00378 -0.02437 -0.02077 1.99469 D48 -2.26413 0.00011 0.00401 -0.02579 -0.02195 -2.28608 D49 0.59984 -0.00332 -0.00844 0.01894 0.01047 0.61031 D50 2.68532 -0.00292 -0.01034 0.01660 0.00613 2.69145 D51 -1.53954 -0.00307 -0.00886 0.01290 0.00391 -1.53563 D52 -0.03752 0.00123 -0.01190 0.02625 0.01431 -0.02321 D53 2.04796 0.00163 -0.01380 0.02391 0.00998 2.05794 D54 -2.17690 0.00148 -0.01232 0.02021 0.00776 -2.16915 D55 2.06709 0.00072 -0.01098 0.03765 0.02682 2.09391 D56 -2.13061 0.00112 -0.01287 0.03532 0.02249 -2.10813 D57 -0.07229 0.00097 -0.01140 0.03162 0.02027 -0.05203 D58 -2.15498 -0.00080 -0.01421 0.05517 0.04140 -2.11358 D59 -0.06950 -0.00039 -0.01611 0.05284 0.03707 -0.03243 D60 1.98882 -0.00055 -0.01463 0.04914 0.03485 2.02367 D61 0.07828 0.00047 -0.00251 0.01616 0.01385 0.09213 D62 -2.00145 0.00031 0.00428 0.00178 0.00611 -1.99533 D63 2.00347 0.00157 0.00195 -0.00102 0.00106 2.00453 D64 1.24748 -0.00293 0.00609 0.00190 0.00810 1.25558 D65 -0.83225 -0.00310 0.01288 -0.01248 0.00036 -0.83189 D66 -3.11052 -0.00184 0.01055 -0.01528 -0.00469 -3.11521 D67 -0.88594 -0.00118 0.01115 -0.02166 -0.01039 -0.89633 D68 -2.96567 -0.00134 0.01794 -0.03604 -0.01813 -2.98380 D69 1.03924 -0.00008 0.01561 -0.03883 -0.02318 1.01606 D70 -2.90926 0.00039 0.01164 -0.01123 -0.00004 -2.90930 D71 1.29420 0.00023 0.01843 -0.02561 -0.00778 1.28642 D72 -0.98407 0.00149 0.01609 -0.02840 -0.01283 -0.99691 D73 -1.14116 -0.00059 0.01030 -0.03960 -0.02934 -1.17049 D74 0.88883 0.00151 0.00471 -0.02436 -0.01964 0.86919 D75 -3.02643 -0.00091 0.00012 -0.02141 -0.02136 -3.04779 D76 3.03423 -0.00070 0.01085 -0.03774 -0.02686 3.00737 D77 -1.21897 0.00140 0.00526 -0.02249 -0.01717 -1.23614 D78 1.14896 -0.00102 0.00067 -0.01954 -0.01889 1.13007 D79 1.01245 -0.00068 0.01006 -0.03650 -0.02642 0.98603 D80 3.04243 0.00142 0.00447 -0.02126 -0.01672 3.02571 D81 -0.87283 -0.00101 -0.00012 -0.01831 -0.01844 -0.89127 D82 -0.89910 -0.00290 0.00458 0.00850 0.01299 -0.88611 D83 2.32889 -0.00205 -0.01028 -0.03881 -0.04902 2.27987 D84 3.03657 -0.00003 0.00922 0.00841 0.01758 3.05415 D85 -0.01863 0.00083 -0.00564 -0.03889 -0.04442 -0.06305 D86 0.95191 0.00116 0.00410 -0.00346 0.00068 0.95259 D87 -2.09531 0.00073 0.00549 -0.03085 -0.02540 -2.12071 D88 -0.02874 0.00132 -0.00514 0.00485 -0.00026 -0.02900 D89 -3.07597 0.00089 -0.00375 -0.02254 -0.02634 -3.10230 D90 3.02485 0.00054 0.00999 0.05252 0.06271 3.08756 D91 -0.02237 0.00011 0.01138 0.02514 0.03663 0.01426 D92 -1.51136 -0.00163 -0.00096 -0.01590 -0.01687 -1.52823 D93 0.91586 0.00234 -0.00457 -0.00576 -0.01030 0.90555 D94 -3.10978 0.00008 -0.00314 -0.00069 -0.00388 -3.11367 D95 1.53764 -0.00121 -0.00219 0.01096 0.00879 1.54643 D96 -2.31833 0.00276 -0.00579 0.02110 0.01536 -2.30298 D97 -0.06079 0.00050 -0.00437 0.02617 0.02178 -0.03901 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.087271 0.001800 NO RMS Displacement 0.018228 0.001200 NO Predicted change in Energy=-3.652128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418271 1.198322 0.139268 2 6 0 0.813912 0.059426 0.897276 3 6 0 -0.674803 0.320947 0.946708 4 6 0 -0.829589 1.655279 0.245158 5 8 0 0.398659 2.061285 -0.273264 6 1 0 1.363204 -0.127036 1.820362 7 1 0 -1.151270 0.337076 1.925466 8 8 0 -1.817738 2.315744 0.089313 9 8 0 2.565495 1.414913 -0.136916 10 6 0 -0.976458 -0.764424 -1.453068 11 6 0 0.526664 -1.145367 -1.531935 12 6 0 1.059904 -1.531894 -0.152051 13 6 0 0.195481 -2.527678 0.534200 14 6 0 -1.116557 -2.220049 0.586212 15 6 0 -1.511891 -0.916018 -0.012572 16 1 0 0.664639 -2.005258 -2.199055 17 1 0 1.121645 -0.328911 -1.952325 18 1 0 -1.154561 0.266456 -1.782699 19 1 0 -1.573270 -1.412689 -2.104183 20 1 0 0.617823 -3.425710 0.978265 21 1 0 -1.847502 -2.846690 1.090652 22 1 0 -2.573336 -0.679911 0.067288 23 1 0 2.132523 -1.719542 -0.131498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495630 0.000000 3 C 2.408881 1.512320 0.000000 4 C 2.296279 2.381827 1.515445 0.000000 5 O 1.398033 2.355851 2.381056 1.393627 0.000000 6 H 2.141421 1.090219 2.262175 3.235160 3.178422 7 H 3.245734 2.235219 1.088691 2.159762 3.195245 8 O 3.423870 3.559403 2.453699 1.198724 2.260227 9 O 1.199713 2.444369 3.587553 3.424960 2.265296 10 C 3.481757 3.067290 2.651028 2.959815 3.356712 11 C 3.013430 2.726738 3.120460 3.583448 3.447210 12 C 2.769002 1.921952 2.765773 3.726396 3.655526 13 C 3.941353 2.684659 3.007029 4.316416 4.663889 14 C 4.279063 3.003245 2.604183 3.900877 4.622165 15 C 3.616537 2.681170 1.775111 2.672739 3.547181 16 H 4.037157 3.724576 4.135355 4.648271 4.507348 17 H 2.606759 2.892357 3.471878 3.545879 3.009151 18 H 3.343919 3.331668 2.771786 2.479242 2.812881 19 H 4.560676 4.107860 3.622247 3.935085 4.394231 20 H 4.767211 3.491588 3.963498 5.333751 5.632181 21 H 5.285122 3.945380 3.380808 4.692412 5.567200 22 H 4.412015 3.564962 2.319380 2.919830 4.057448 23 H 3.016190 2.441688 3.634173 4.506151 4.161855 6 7 8 9 10 6 H 0.000000 7 H 2.559106 0.000000 8 O 4.368306 2.780425 0.000000 9 O 2.766596 4.385145 4.480559 0.000000 10 C 4.073772 3.557858 3.546001 4.362017 0.000000 11 C 3.602040 4.119068 4.483743 3.557801 1.552647 12 C 2.440498 3.563484 4.810758 3.309185 2.535433 13 C 2.963253 3.457770 5.264001 4.648806 2.903746 14 C 3.471750 2.886815 4.616490 5.224307 2.509410 15 C 3.499759 2.335870 3.247801 4.698274 1.544246 16 H 4.491260 5.078950 5.483601 4.423035 2.188462 17 H 3.785799 4.543891 4.449995 2.901954 2.200219 18 H 4.413165 3.708839 2.853737 4.226863 1.096855 19 H 5.067330 4.413370 4.332713 5.384686 1.095620 20 H 3.485106 4.264439 6.299720 5.335606 3.941516 21 H 4.270553 3.364226 5.258734 6.256414 3.400743 22 H 4.344570 2.551345 3.089556 5.553159 2.206501 23 H 2.633949 4.386808 5.651270 3.164223 3.510635 11 12 13 14 15 11 C 0.000000 12 C 1.528995 0.000000 13 C 2.507864 1.486524 0.000000 14 C 2.888194 2.399078 1.348623 0.000000 15 C 2.552796 2.648185 2.410710 1.488398 0.000000 16 H 1.097041 2.137880 2.822006 3.313082 3.271763 17 H 1.094226 2.166095 3.446036 3.876871 3.323077 18 H 2.209671 3.285868 3.872702 3.434515 2.158536 19 H 2.192863 3.280035 3.366414 2.845811 2.150647 20 H 3.392547 2.249353 1.087211 2.148347 3.437439 21 H 3.925445 3.424325 2.141304 1.086930 2.248828 22 H 3.519114 3.738237 3.361339 2.182548 1.090317 23 H 2.206736 1.089104 2.201902 3.364839 3.733838 16 17 18 19 20 16 H 0.000000 17 H 1.754956 0.000000 18 H 2.939988 2.358887 0.000000 19 H 2.316975 2.908642 1.760169 0.000000 20 H 3.480695 4.293292 4.939266 4.284229 0.000000 21 H 4.223864 4.941128 4.292783 3.512624 2.534900 22 H 4.168614 4.225509 2.516145 2.500477 4.307295 23 H 2.551687 2.504225 4.180380 4.209340 2.537105 21 22 23 21 H 0.000000 22 H 2.503805 0.000000 23 H 4.313318 4.823429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.434379 1.179533 -0.214023 2 6 0 0.229285 0.729831 -0.977191 3 6 0 0.235337 -0.781851 -0.933728 4 6 0 1.505476 -1.115352 -0.177358 5 8 0 2.100711 0.056642 0.285590 6 1 0 0.162661 1.245025 -1.935687 7 1 0 0.195504 -1.313329 -1.883040 8 8 0 1.984274 -2.188994 0.057134 9 8 0 1.835491 2.288791 0.004994 10 6 0 -0.946933 -0.749197 1.438850 11 6 0 -1.068942 0.798530 1.419679 12 6 0 -1.323619 1.303552 -0.000856 13 6 0 -2.433748 0.578331 -0.672735 14 6 0 -2.352200 -0.767429 -0.640099 15 6 0 -1.150120 -1.338805 0.026132 16 1 0 -1.909794 1.119652 2.046853 17 1 0 -0.174393 1.272493 1.834977 18 1 0 0.029883 -1.077444 1.814583 19 1 0 -1.703695 -1.187554 2.098801 20 1 0 -3.235260 1.117543 -1.171589 21 1 0 -3.080683 -1.412208 -1.124855 22 1 0 -1.095750 -2.427703 0.014379 23 1 0 -1.325767 2.389147 -0.088188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450400 0.8752339 0.6602712 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5818529027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.720829450 A.U. after 12 cycles Convg = 0.9444D-08 -V/T = 2.0097 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 -0.001507775 0.000900428 0.000323914 2 6 0.005165667 -0.039828464 -0.023271812 3 6 -0.008809232 -0.023895480 -0.023491019 4 6 -0.000737010 0.000037505 0.002125987 5 8 -0.000868032 -0.000300709 -0.000063559 6 1 -0.003413592 -0.002464057 -0.000053571 7 1 0.000269317 -0.001021023 0.000713311 8 8 -0.000853914 -0.000236174 -0.000304304 9 8 -0.000350843 -0.000364785 -0.000036119 10 6 -0.004572630 -0.000086631 0.002098665 11 6 -0.000730829 -0.000995669 -0.001774756 12 6 -0.006528048 0.037093473 0.028943401 13 6 0.000280697 0.005029777 -0.004617006 14 6 0.001620115 -0.000080091 0.000626708 15 6 0.019638413 0.027225860 0.021195764 16 1 -0.000144987 0.000419855 -0.000101615 17 1 0.000493413 -0.000195490 -0.000213827 18 1 0.000875613 -0.002549304 -0.002665900 19 1 0.000690825 0.000502911 -0.000431074 20 1 -0.000082300 0.000774444 0.000815970 21 1 -0.000154036 0.000204072 0.000169022 22 1 -0.000095858 -0.000012821 -0.000643044 23 1 -0.000184973 -0.000157627 0.000654865 ------------------------------------------------------------------- Cartesian Forces: Max 0.039828464 RMS 0.010296215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023603700 RMS 0.003223384 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= 1.55D-04 DEPred=-3.65D-04 R=-4.26D-01 Trust test=-4.26D-01 RLast= 2.95D-01 DXMaxT set to 7.50D-01 ITU= -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00255 0.00606 0.00638 0.00798 0.00957 Eigenvalues --- 0.01030 0.01168 0.01264 0.01465 0.01869 Eigenvalues --- 0.01993 0.02154 0.02395 0.02535 0.03351 Eigenvalues --- 0.03565 0.03716 0.04098 0.04297 0.04560 Eigenvalues --- 0.04781 0.05330 0.06107 0.06333 0.06533 Eigenvalues --- 0.07164 0.07401 0.07604 0.08438 0.09579 Eigenvalues --- 0.11139 0.11564 0.12127 0.12951 0.13695 Eigenvalues --- 0.14891 0.17360 0.18459 0.22270 0.22950 Eigenvalues --- 0.23300 0.24196 0.24744 0.27162 0.27855 Eigenvalues --- 0.30454 0.31604 0.32255 0.32354 0.33618 Eigenvalues --- 0.35217 0.35410 0.35738 0.35966 0.36064 Eigenvalues --- 0.38618 0.41899 0.47588 0.55471 0.92402 Eigenvalues --- 0.977601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.53832493D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37987 0.54758 0.05702 -0.09676 0.11229 Iteration 1 RMS(Cart)= 0.01537060 RMS(Int)= 0.00018225 Iteration 2 RMS(Cart)= 0.00017154 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010172 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82633 -0.00012 0.00366 0.00269 0.00633 2.83266 R2 2.64190 0.00078 0.00339 -0.00184 0.00156 2.64346 R3 2.26713 -0.00040 -0.00066 0.00019 -0.00047 2.26666 R4 2.85787 -0.00084 -0.01071 -0.00742 -0.01816 2.83971 R5 2.06022 0.00636 -0.00596 0.00188 -0.00412 2.05609 R6 3.63196 -0.02360 -0.00001 0.00000 -0.00001 3.63195 R7 2.86378 -0.00171 -0.01048 -0.00559 -0.01607 2.84771 R8 2.05733 0.00485 0.00692 0.00037 0.00728 2.06461 R9 5.00972 -0.00811 -0.00671 0.01220 0.00555 5.01526 R10 3.35447 -0.01782 0.00000 0.00000 0.00001 3.35449 R11 5.23792 0.00007 -0.03209 0.02143 -0.01080 5.22712 R12 2.63357 -0.00063 -0.00262 0.00315 0.00055 2.63412 R13 2.26526 0.00062 0.00085 0.00025 0.00110 2.26636 R14 4.61187 -0.01114 -0.02449 0.00495 -0.01944 4.59243 R15 5.59974 -0.00924 -0.04467 -0.00171 -0.04631 5.55343 R16 4.41415 -0.00899 0.01700 -0.01168 0.00528 4.41943 R17 2.93408 -0.00210 0.00281 0.00197 0.00486 2.93894 R18 2.91820 0.00055 -0.00543 0.00735 0.00199 2.92019 R19 2.07276 -0.00356 -0.00342 -0.00470 -0.00812 2.06463 R20 2.07042 -0.00042 -0.00074 0.00012 -0.00062 2.06980 R21 2.88938 0.00199 0.00343 0.00194 0.00538 2.89476 R22 2.07311 -0.00029 -0.00074 -0.00006 -0.00081 2.07230 R23 2.06779 0.00021 0.00058 -0.00020 0.00038 2.06817 R24 2.80912 -0.00157 -0.00785 0.00077 -0.00721 2.80191 R25 2.05811 -0.00014 -0.00021 -0.00043 -0.00064 2.05747 R26 2.54853 -0.00493 0.00039 -0.00226 -0.00193 2.54660 R27 2.05453 -0.00034 -0.00018 0.00010 -0.00007 2.05446 R28 2.81266 -0.00232 -0.00052 -0.00319 -0.00371 2.80896 R29 2.05400 0.00006 -0.00017 -0.00006 -0.00023 2.05377 R30 2.06040 0.00004 0.00052 -0.00072 -0.00020 2.06020 A1 1.90169 0.00039 0.00148 0.00091 0.00244 1.90412 A2 2.26601 -0.00042 0.00118 -0.00273 -0.00158 2.26444 A3 2.11535 0.00004 -0.00266 0.00187 -0.00081 2.11454 A4 1.85736 -0.00145 -0.00814 -0.00394 -0.01210 1.84527 A5 1.93453 0.00030 0.01568 -0.00117 0.01439 1.94892 A6 2.09194 -0.00207 -0.01158 0.00112 -0.01034 2.08160 A7 1.81077 0.00186 0.01297 0.00619 0.01926 1.83003 A8 2.05191 -0.00267 -0.01860 0.00540 -0.01318 2.03873 A9 1.58242 0.00082 0.00280 0.00216 0.00481 1.58723 A10 1.70601 0.00048 -0.00473 0.00208 -0.00267 1.70334 A11 1.93740 -0.00049 -0.00966 0.00006 -0.00954 1.92785 A12 1.50054 -0.00210 0.01300 -0.00292 0.01016 1.51070 A13 1.09705 -0.00162 0.01095 -0.00059 0.01023 1.10727 A14 2.44977 0.00304 0.00986 -0.00900 0.00095 2.45072 A15 2.51464 0.00256 0.02352 -0.00881 0.01465 2.52929 A16 1.91634 -0.00074 -0.00415 -0.00360 -0.00768 1.90866 A17 2.25171 -0.00018 0.00112 0.00298 0.00406 2.25577 A18 2.11488 0.00091 0.00293 0.00055 0.00344 2.11832 A19 1.93176 -0.00014 0.00010 -0.00208 -0.00184 1.92992 A20 0.86523 -0.00599 0.01030 -0.00201 0.00827 0.87350 A21 1.12909 -0.00433 0.01828 -0.00387 0.01444 1.14352 A22 0.81442 -0.00425 -0.00667 0.00535 -0.00132 0.81310 A23 1.60708 -0.00222 0.00398 -0.00321 0.00088 1.60796 A24 0.70012 -0.00390 0.00146 -0.00289 -0.00144 0.69869 A25 2.57214 -0.00152 0.01556 -0.00025 0.01574 2.58787 A26 1.93796 -0.00273 0.00050 -0.00265 -0.00199 1.93597 A27 1.95252 -0.00148 -0.01264 -0.00109 -0.01384 1.93868 A28 1.93049 0.00274 -0.00348 -0.00398 -0.00704 1.92345 A29 1.89262 0.00167 0.00000 0.00283 0.00284 1.89546 A30 1.88326 0.00220 0.01757 0.00088 0.01823 1.90149 A31 1.86403 -0.00225 -0.00123 0.00445 0.00299 1.86702 A32 1.93244 -0.00014 -0.00421 0.00461 0.00048 1.93292 A33 1.92299 0.00022 0.00118 -0.00443 -0.00324 1.91975 A34 1.94212 0.00000 0.00175 0.00000 0.00171 1.94383 A35 1.88262 0.00056 0.00224 -0.00456 -0.00233 1.88029 A36 1.92380 -0.00043 -0.00088 0.00350 0.00256 1.92636 A37 1.85755 -0.00019 0.00013 0.00051 0.00065 1.85820 A38 2.24875 0.00514 0.01054 0.00384 0.01424 2.26300 A39 1.53232 -0.00238 -0.00290 0.00303 0.00010 1.53242 A40 1.96402 -0.00231 -0.00387 -0.00791 -0.01170 1.95232 A41 1.98675 -0.00006 0.00398 0.00596 0.00988 1.99663 A42 2.03597 -0.00028 0.00031 -0.00077 -0.00046 2.03551 A43 1.75366 0.00052 0.00178 -0.00702 -0.00536 1.74829 A44 1.91645 -0.00145 -0.02449 -0.00042 -0.02494 1.89150 A45 2.01610 -0.00113 0.00259 0.00348 0.00623 2.02233 A46 2.11294 0.00172 0.00082 -0.00176 -0.00084 2.11210 A47 2.15386 -0.00066 -0.00497 -0.00191 -0.00682 2.14705 A48 2.02945 0.00019 -0.00423 0.00222 -0.00191 2.02754 A49 2.14199 -0.00001 0.00130 -0.00040 0.00099 2.14298 A50 2.10970 -0.00020 0.00151 -0.00086 0.00073 2.11043 A51 2.30198 0.00512 -0.00158 0.00570 0.00425 2.30623 A52 1.66616 -0.00153 -0.00477 -0.00444 -0.00938 1.65677 A53 1.54415 -0.00050 0.00870 0.00448 0.01319 1.55734 A54 1.94893 -0.00106 0.00089 -0.00043 0.00054 1.94947 A55 1.96558 -0.00177 -0.00176 -0.00779 -0.00957 1.95601 A56 2.00296 0.00017 -0.00090 0.00500 0.00404 2.00700 D1 -0.02654 -0.00040 0.00859 -0.01869 -0.01007 -0.03661 D2 -2.32825 0.00320 0.01858 -0.01623 0.00222 -2.32603 D3 3.13257 -0.00103 0.00912 -0.02262 -0.01342 3.11915 D4 0.83086 0.00257 0.01911 -0.02016 -0.00114 0.82972 D5 0.08971 0.00069 -0.01969 0.02569 0.00603 0.09575 D6 -3.06761 0.00125 -0.02013 0.02917 0.00904 -3.05857 D7 -0.03950 -0.00003 0.00432 0.00509 0.00943 -0.03007 D8 -2.18550 0.00082 0.01842 -0.00321 0.01517 -2.17033 D9 1.46181 -0.00201 0.01843 0.00258 0.02110 1.48291 D10 1.07489 -0.00154 0.01484 0.00511 0.01991 1.09480 D11 2.17084 -0.00261 0.00954 0.00066 0.01021 2.18105 D12 0.02485 -0.00176 0.02365 -0.00764 0.01595 0.04079 D13 -2.61103 -0.00459 0.02366 -0.00185 0.02188 -2.58915 D14 -2.99795 -0.00412 0.02006 0.00068 0.02069 -2.97726 D15 -2.02111 -0.00121 -0.02638 0.00260 -0.02388 -2.04499 D16 -2.56493 -0.00284 -0.02048 -0.00041 -0.02090 -2.58582 D17 2.08808 0.00236 -0.01959 0.00842 -0.01136 2.07671 D18 1.54426 0.00074 -0.01369 0.00540 -0.00838 1.53588 D19 0.09446 0.00045 -0.01614 0.00987 -0.00633 0.08813 D20 -3.07155 0.00013 -0.02012 0.00642 -0.01378 -3.08533 D21 2.31412 -0.00187 -0.03611 0.02065 -0.01546 2.29865 D22 -0.85190 -0.00219 -0.04009 0.01721 -0.02291 -0.87480 D23 -1.47111 0.00025 -0.02159 0.00880 -0.01263 -1.48374 D24 1.64606 -0.00007 -0.02557 0.00536 -0.02007 1.62599 D25 -1.50684 0.00121 -0.00696 0.01075 0.00388 -1.50296 D26 1.61033 0.00089 -0.01094 0.00730 -0.00356 1.60677 D27 -2.14401 -0.00147 0.00218 0.00136 0.00359 -2.14042 D28 2.05900 -0.00163 0.00574 -0.01095 -0.00496 2.05405 D29 0.13531 0.00023 -0.01230 0.00187 -0.01028 0.12503 D30 0.79605 0.00187 0.00131 -0.01034 -0.00902 0.78703 D31 0.05956 -0.00099 0.00699 -0.00292 0.00404 0.06360 D32 2.17068 0.00003 0.00154 -0.00110 0.00044 2.17112 D33 2.41980 -0.00172 0.03526 -0.02038 0.01467 2.43447 D34 1.87011 0.00083 0.01979 0.00314 0.02302 1.89312 D35 -2.30196 0.00185 0.01434 0.00496 0.01942 -2.28254 D36 -2.05284 0.00010 0.04807 -0.01432 0.03365 -2.01919 D37 -2.34355 -0.00104 0.02723 -0.00586 0.02122 -2.32232 D38 -0.23243 -0.00002 0.02179 -0.00405 0.01763 -0.21480 D39 0.01670 -0.00177 0.05551 -0.02333 0.03185 0.04855 D40 -0.11726 -0.00063 0.02316 -0.02216 0.00114 -0.11612 D41 3.04651 -0.00032 0.02682 -0.01907 0.00786 3.05437 D42 0.23678 -0.00049 -0.02611 -0.00558 -0.03177 0.20501 D43 2.31757 -0.00062 -0.01890 0.00674 -0.01222 2.30535 D44 -1.08025 -0.00282 -0.01073 -0.00564 -0.01623 -1.09648 D45 2.90904 -0.00154 0.00717 0.00141 0.00858 2.91762 D46 -0.19979 -0.00017 0.02044 -0.00601 0.01469 -0.18510 D47 1.99469 0.00031 0.01510 -0.00754 0.00774 2.00242 D48 -2.28608 0.00041 0.01483 -0.00217 0.01281 -2.27327 D49 0.61031 -0.00326 -0.01071 -0.00298 -0.01369 0.59662 D50 2.69145 -0.00251 -0.00984 -0.00856 -0.01834 2.67311 D51 -1.53563 -0.00260 -0.00783 -0.01073 -0.01853 -1.55416 D52 -0.02321 0.00136 -0.01447 0.00110 -0.01345 -0.03666 D53 2.05794 0.00211 -0.01359 -0.00449 -0.01811 2.03983 D54 -2.16915 0.00202 -0.01158 -0.00666 -0.01829 -2.18744 D55 2.09391 0.00056 -0.02277 0.00210 -0.02068 2.07323 D56 -2.10813 0.00130 -0.02190 -0.00348 -0.02534 -2.13347 D57 -0.05203 0.00121 -0.01989 -0.00566 -0.02553 -0.07755 D58 -2.11358 -0.00142 -0.03465 0.00435 -0.03038 -2.14395 D59 -0.03243 -0.00067 -0.03377 -0.00123 -0.03503 -0.06746 D60 2.02367 -0.00076 -0.03176 -0.00341 -0.03522 1.98846 D61 0.09213 0.00050 -0.00962 0.00332 -0.00646 0.08567 D62 -1.99533 -0.00059 -0.00133 0.00570 0.00429 -1.99104 D63 2.00453 0.00169 0.00068 0.00600 0.00660 2.01112 D64 1.25558 -0.00316 -0.00187 -0.00131 -0.00331 1.25227 D65 -0.83189 -0.00425 0.00642 0.00108 0.00745 -0.82444 D66 -3.11521 -0.00198 0.00842 0.00137 0.00975 -3.10546 D67 -0.89633 -0.00066 0.01359 -0.00014 0.01337 -0.88296 D68 -2.98380 -0.00175 0.02188 0.00225 0.02413 -2.95967 D69 1.01606 0.00053 0.02388 0.00254 0.02643 1.04250 D70 -2.90930 -0.00003 0.00575 -0.00728 -0.00138 -2.91068 D71 1.28642 -0.00112 0.01404 -0.00489 0.00938 1.29579 D72 -0.99691 0.00115 0.01605 -0.00460 0.01168 -0.98523 D73 -1.17049 -0.00023 0.02099 0.00897 0.03009 -1.14040 D74 0.86919 0.00256 0.01304 -0.00083 0.01224 0.88143 D75 -3.04779 -0.00036 0.01359 -0.00411 0.00947 -3.03832 D76 3.00737 -0.00077 0.02064 0.01451 0.03524 3.04261 D77 -1.23614 0.00202 0.01269 0.00472 0.01739 -1.21875 D78 1.13007 -0.00090 0.01324 0.00143 0.01461 1.14468 D79 0.98603 -0.00063 0.01971 0.01460 0.03440 1.02043 D80 3.02571 0.00216 0.01176 0.00481 0.01655 3.04226 D81 -0.89127 -0.00076 0.01231 0.00152 0.01378 -0.87749 D82 -0.88611 -0.00445 -0.00223 -0.00908 -0.01138 -0.89749 D83 2.27987 -0.00161 0.02573 -0.00032 0.02528 2.30516 D84 3.05415 -0.00151 -0.00449 -0.00874 -0.01326 3.04090 D85 -0.06305 0.00133 0.02346 0.00002 0.02341 -0.03964 D86 0.95259 0.00089 0.00001 0.01341 0.01337 0.96596 D87 -2.12071 0.00124 0.01885 -0.00253 0.01631 -2.10440 D88 -0.02900 0.00184 -0.00584 0.01432 0.00846 -0.02055 D89 -3.10230 0.00220 0.01299 -0.00162 0.01140 -3.09090 D90 3.08756 -0.00103 -0.03413 0.00533 -0.02892 3.05864 D91 0.01426 -0.00068 -0.01530 -0.01061 -0.02597 -0.01171 D92 -1.52823 -0.00078 0.01060 -0.01255 -0.00198 -1.53021 D93 0.90555 0.00381 0.00571 -0.00897 -0.00314 0.90241 D94 -3.11367 0.00046 0.00325 -0.01596 -0.01262 -3.12628 D95 1.54643 -0.00112 -0.00784 0.00310 -0.00485 1.54157 D96 -2.30298 0.00347 -0.01273 0.00667 -0.00601 -2.30899 D97 -0.03901 0.00012 -0.01519 -0.00031 -0.01549 -0.05450 Item Value Threshold Converged? Maximum Force 0.004663 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.065256 0.001800 NO RMS Displacement 0.015381 0.001200 NO Predicted change in Energy=-4.573841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414765 1.216137 0.152381 2 6 0 0.817549 0.056296 0.890656 3 6 0 -0.660710 0.321893 0.939057 4 6 0 -0.836287 1.654421 0.257579 5 8 0 0.389663 2.076925 -0.253832 6 1 0 1.351717 -0.148817 1.816084 7 1 0 -1.127157 0.333813 1.926952 8 8 0 -1.833939 2.301694 0.102459 9 8 0 2.561596 1.449445 -0.110411 10 6 0 -0.979208 -0.766874 -1.460248 11 6 0 0.522292 -1.163441 -1.543522 12 6 0 1.063087 -1.534715 -0.159238 13 6 0 0.195014 -2.522362 0.525905 14 6 0 -1.114870 -2.211659 0.586691 15 6 0 -1.508770 -0.911099 -0.015705 16 1 0 0.643753 -2.037216 -2.194927 17 1 0 1.122683 -0.361758 -1.984665 18 1 0 -1.131792 0.264764 -1.786008 19 1 0 -1.575800 -1.402971 -2.122910 20 1 0 0.616309 -3.407512 0.995971 21 1 0 -1.843462 -2.831809 1.102168 22 1 0 -2.569976 -0.672222 0.057342 23 1 0 2.134787 -1.724664 -0.131175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498982 0.000000 3 C 2.392933 1.502709 0.000000 4 C 2.295734 2.385365 1.506941 0.000000 5 O 1.398856 2.361330 2.367785 1.393917 0.000000 6 H 2.152901 1.088037 2.245131 3.235425 3.188108 7 H 3.223191 2.220993 1.092543 2.148353 3.177264 8 O 3.425639 3.562788 2.448668 1.199305 2.263155 9 O 1.199464 2.446364 3.571556 3.423893 2.265302 10 C 3.502001 3.071269 2.653963 2.972209 3.378823 11 C 3.055321 2.738641 3.125525 3.609716 3.490110 12 C 2.790693 1.921947 2.761290 3.735231 3.675104 13 C 3.950150 2.677699 2.998791 4.310580 4.668975 14 C 4.282226 2.995039 2.597944 3.890052 4.621910 15 C 3.619453 2.677518 1.775118 2.666235 3.548104 16 H 4.085171 3.732803 4.133870 4.672632 4.556157 17 H 2.672458 2.921531 3.492280 3.595858 3.079006 18 H 3.338774 3.317818 2.766073 2.488918 2.818921 19 H 4.580410 4.115721 3.631554 3.944775 4.412049 20 H 4.767316 3.471247 3.942395 5.317746 5.629603 21 H 5.282424 3.932794 3.372142 4.674826 5.560688 22 H 4.410566 3.563773 2.326151 2.908443 4.051432 23 H 3.040913 2.439483 3.626100 4.516263 4.184804 6 7 8 9 10 6 H 0.000000 7 H 2.527854 0.000000 8 O 4.369202 2.775044 0.000000 9 O 2.780222 4.359172 4.482451 0.000000 10 C 4.068115 3.564621 3.548060 4.389923 0.000000 11 C 3.606156 4.123911 4.502026 3.611058 1.555218 12 C 2.430210 3.555384 4.814486 3.339629 2.540310 13 C 2.938748 3.445113 5.250474 4.666997 2.899197 14 C 3.442496 2.876783 4.595857 5.235077 2.509137 15 C 3.481223 2.338664 3.231368 4.706274 1.545297 16 H 4.489485 5.074228 5.499371 4.492230 2.188042 17 H 3.813593 4.565779 4.493515 2.977205 2.203878 18 H 4.394762 3.713604 2.865031 4.225187 1.092556 19 H 5.065465 4.429342 4.329370 5.413361 1.095291 20 H 3.439841 4.231301 6.276712 5.347734 3.943559 21 H 4.232882 3.348809 5.229949 6.261311 3.402480 22 H 4.329758 2.566958 3.063978 5.555415 2.200587 23 H 2.624559 4.371899 5.658351 3.202744 3.518631 11 12 13 14 15 11 C 0.000000 12 C 1.531844 0.000000 13 C 2.497259 1.482707 0.000000 14 C 2.883898 2.399617 1.347601 0.000000 15 C 2.554039 2.650273 2.406739 1.486437 0.000000 16 H 1.096615 2.138312 2.799940 3.295540 3.263511 17 H 1.094428 2.170613 3.439730 3.878227 3.332135 18 H 2.198765 3.271391 3.856609 3.429673 2.158411 19 H 2.189761 3.291973 3.377135 2.865025 2.164889 20 H 3.390239 2.245326 1.087171 2.143491 3.430966 21 H 3.921724 3.423686 2.140846 1.086807 2.247396 22 H 3.516558 3.740314 3.359723 2.183440 1.090209 23 H 2.215815 1.088765 2.197907 3.363446 3.735068 16 17 18 19 20 16 H 0.000000 17 H 1.755205 0.000000 18 H 2.935795 2.348330 0.000000 19 H 2.309517 2.895695 1.758405 0.000000 20 H 3.472794 4.291529 4.927563 4.307081 0.000000 21 H 4.205765 4.942439 4.293810 3.537563 2.528475 22 H 4.154994 4.231065 2.518780 2.505170 4.302935 23 H 2.565140 2.513422 4.167354 4.223618 2.531445 21 22 23 21 H 0.000000 22 H 2.506651 0.000000 23 H 4.309684 4.824725 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.450949 1.175159 -0.206015 2 6 0 0.232730 0.740122 -0.963399 3 6 0 0.243829 -0.762044 -0.924509 4 6 0 1.502273 -1.119814 -0.176719 5 8 0 2.109571 0.044963 0.289638 6 1 0 0.154161 1.246812 -1.923044 7 1 0 0.210494 -1.280140 -1.885818 8 8 0 1.964087 -2.201557 0.057574 9 8 0 1.867125 2.279570 0.007966 10 6 0 -0.966387 -0.753452 1.437445 11 6 0 -1.103709 0.795652 1.426371 12 6 0 -1.328754 1.310324 0.001235 13 6 0 -2.425461 0.582831 -0.681705 14 6 0 -2.340795 -0.761960 -0.661769 15 6 0 -1.148307 -1.333753 0.016847 16 1 0 -1.966163 1.099954 2.031465 17 1 0 -0.227265 1.276952 1.871307 18 1 0 0.012101 -1.058489 1.815853 19 1 0 -1.717657 -1.195103 2.100920 20 1 0 -3.208829 1.119278 -1.211328 21 1 0 -3.057749 -1.404277 -1.166303 22 1 0 -1.091528 -2.422452 0.008683 23 1 0 -1.332034 2.395267 -0.089853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442743 0.8716029 0.6586195 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1399596549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721283877 A.U. after 11 cycles Convg = 0.9388D-08 -V/T = 2.0097 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 0.000147998 -0.000752904 0.000526229 2 6 0.006677034 -0.037289557 -0.026166686 3 6 -0.017232703 -0.027023802 -0.016905614 4 6 0.000373501 0.002077424 -0.000901630 5 8 -0.000604375 -0.000039620 0.000050142 6 1 -0.001629550 -0.001488103 0.000466824 7 1 0.000223453 -0.001788529 -0.001583805 8 8 0.000231675 -0.000539839 0.000125620 9 8 -0.000113687 -0.000259812 -0.000389258 10 6 0.000127869 -0.001022496 0.003013066 11 6 0.000211268 -0.000677726 -0.000500975 12 6 -0.007709325 0.038188312 0.026181913 13 6 0.001112356 0.003312015 -0.000358144 14 6 0.000452222 -0.000317774 -0.000195583 15 6 0.018422944 0.026536236 0.018600017 16 1 0.000250532 0.000226199 -0.000188556 17 1 0.000320042 0.000133797 0.000063483 18 1 -0.000682957 0.000042617 -0.003230556 19 1 -0.000411277 0.000369367 0.000807625 20 1 0.000027927 0.000111606 -0.000055414 21 1 -0.000081897 0.000101182 0.000224655 22 1 -0.000047690 0.000239152 0.000533233 23 1 -0.000065360 -0.000137748 -0.000116587 ------------------------------------------------------------------- Cartesian Forces: Max 0.038188312 RMS 0.010129429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024048023 RMS 0.003157198 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -4.54D-04 DEPred=-4.57D-04 R= 9.94D-01 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2613D+00 5.7938D-01 Trust test= 9.94D-01 RLast= 1.93D-01 DXMaxT set to 7.50D-01 ITU= 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00267 0.00619 0.00661 0.00912 0.00944 Eigenvalues --- 0.01065 0.01245 0.01303 0.01476 0.01884 Eigenvalues --- 0.02017 0.02150 0.02454 0.02839 0.03354 Eigenvalues --- 0.03698 0.03945 0.04245 0.04283 0.04474 Eigenvalues --- 0.04788 0.05136 0.05960 0.06324 0.06528 Eigenvalues --- 0.07134 0.07346 0.07813 0.08633 0.09517 Eigenvalues --- 0.11141 0.11530 0.12183 0.13065 0.13458 Eigenvalues --- 0.15096 0.17367 0.18437 0.21386 0.22953 Eigenvalues --- 0.23509 0.24689 0.26004 0.27286 0.27685 Eigenvalues --- 0.30523 0.31665 0.32362 0.32727 0.33582 Eigenvalues --- 0.34468 0.35318 0.35720 0.35852 0.35978 Eigenvalues --- 0.38551 0.41356 0.47364 0.54697 0.92516 Eigenvalues --- 0.979421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.17864537D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95386 0.00763 0.00327 -0.01180 0.04704 Iteration 1 RMS(Cart)= 0.00371894 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83266 -0.00092 -0.00032 -0.00356 -0.00388 2.82878 R2 2.64346 0.00105 0.00027 0.00144 0.00171 2.64517 R3 2.26666 -0.00008 -0.00007 0.00050 0.00043 2.26709 R4 2.83971 0.00295 -0.00054 -0.00349 -0.00403 2.83568 R5 2.05609 0.00691 -0.00052 0.00137 0.00085 2.05694 R6 3.63195 -0.02405 0.00000 0.00000 0.00000 3.63196 R7 2.84771 0.00110 0.00119 -0.00020 0.00099 2.84869 R8 2.06461 0.00326 -0.00101 0.00067 -0.00035 2.06426 R9 5.01526 -0.00844 -0.00080 0.00152 0.00071 5.01597 R10 3.35449 -0.01754 0.00000 0.00000 -0.00001 3.35448 R11 5.22712 -0.00003 -0.00206 0.01402 0.01198 5.23910 R12 2.63412 0.00028 -0.00039 -0.00088 -0.00128 2.63284 R13 2.26636 -0.00050 -0.00015 0.00030 0.00015 2.26651 R14 4.59243 -0.01086 -0.00122 0.00112 -0.00008 4.59235 R15 5.55343 -0.00851 -0.00296 -0.01279 -0.01577 5.53766 R16 4.41943 -0.00965 0.00153 -0.00865 -0.00710 4.41234 R17 2.93894 -0.00233 -0.00005 0.00140 0.00137 2.94030 R18 2.92019 -0.00003 -0.00043 -0.00689 -0.00731 2.91288 R19 2.06463 -0.00133 0.00037 0.00231 0.00270 2.06733 R20 2.06980 -0.00048 0.00003 -0.00004 0.00000 2.06979 R21 2.89476 0.00018 -0.00025 0.00225 0.00200 2.89677 R22 2.07230 -0.00004 -0.00008 0.00027 0.00019 2.07249 R23 2.06817 0.00025 0.00006 0.00046 0.00051 2.06868 R24 2.80191 0.00050 -0.00132 -0.00151 -0.00284 2.79907 R25 2.05747 -0.00004 0.00000 0.00003 0.00003 2.05750 R26 2.54660 -0.00314 0.00010 -0.00161 -0.00153 2.54507 R27 2.05446 -0.00010 -0.00001 0.00010 0.00009 2.05455 R28 2.80896 -0.00110 0.00017 -0.00208 -0.00191 2.80705 R29 2.05377 0.00010 -0.00001 0.00024 0.00022 2.05399 R30 2.06020 0.00013 -0.00003 0.00042 0.00040 2.06059 A1 1.90412 -0.00021 0.00012 -0.00049 -0.00036 1.90377 A2 2.26444 0.00009 0.00007 -0.00018 -0.00012 2.26432 A3 2.11454 0.00012 -0.00020 0.00062 0.00041 2.11495 A4 1.84527 0.00033 0.00033 0.00021 0.00055 1.84582 A5 1.94892 -0.00076 0.00134 0.00327 0.00459 1.95351 A6 2.08160 -0.00231 -0.00045 0.00021 -0.00023 2.08137 A7 1.83003 -0.00060 -0.00032 0.00167 0.00135 1.83138 A8 2.03873 -0.00144 -0.00110 0.00139 0.00027 2.03900 A9 1.58723 -0.00021 -0.00026 0.00195 0.00169 1.58891 A10 1.70334 -0.00031 -0.00017 0.00379 0.00362 1.70696 A11 1.92785 0.00078 0.00006 0.00542 0.00551 1.93336 A12 1.51070 -0.00236 -0.00014 -0.00123 -0.00137 1.50934 A13 1.10727 -0.00226 -0.00035 -0.00075 -0.00108 1.10619 A14 2.45072 0.00305 0.00161 -0.00807 -0.00646 2.44426 A15 2.52929 0.00224 0.00146 -0.00683 -0.00538 2.52390 A16 1.90866 -0.00029 0.00003 -0.00242 -0.00238 1.90627 A17 2.25577 -0.00023 -0.00019 0.00028 0.00009 2.25586 A18 2.11832 0.00052 0.00016 0.00211 0.00227 2.12059 A19 1.92992 0.00074 -0.00007 0.00014 0.00008 1.93000 A20 0.87350 -0.00630 0.00049 -0.00035 0.00014 0.87365 A21 1.14352 -0.00415 0.00065 0.00084 0.00149 1.14501 A22 0.81310 -0.00403 -0.00086 0.00401 0.00315 0.81626 A23 1.60796 -0.00177 0.00066 0.00009 0.00076 1.60872 A24 0.69869 -0.00376 0.00020 -0.00113 -0.00093 0.69775 A25 2.58787 -0.00243 -0.00100 0.00141 0.00047 2.58834 A26 1.93597 -0.00220 -0.00016 0.00399 0.00383 1.93980 A27 1.93868 -0.00093 0.00127 0.00059 0.00184 1.94053 A28 1.92345 0.00317 0.00116 -0.00119 -0.00005 1.92340 A29 1.89546 0.00114 -0.00046 0.00027 -0.00019 1.89527 A30 1.90149 0.00120 -0.00070 0.00178 0.00105 1.90254 A31 1.86702 -0.00236 -0.00122 -0.00573 -0.00690 1.86013 A32 1.93292 0.00013 0.00000 -0.00472 -0.00468 1.92823 A33 1.91975 0.00031 0.00039 0.00248 0.00286 1.92262 A34 1.94383 -0.00015 -0.00017 0.00112 0.00094 1.94476 A35 1.88029 0.00029 -0.00001 0.00078 0.00076 1.88105 A36 1.92636 -0.00048 -0.00031 0.00219 0.00188 1.92824 A37 1.85820 -0.00008 0.00012 -0.00169 -0.00157 1.85663 A38 2.26300 0.00515 0.00050 0.00289 0.00339 2.26639 A39 1.53242 -0.00236 -0.00007 -0.00155 -0.00162 1.53080 A40 1.95232 -0.00145 -0.00013 0.00307 0.00293 1.95525 A41 1.99663 -0.00070 -0.00011 0.00059 0.00047 1.99710 A42 2.03551 -0.00036 0.00042 -0.00101 -0.00060 2.03491 A43 1.74829 0.00085 0.00023 0.00271 0.00294 1.75123 A44 1.89150 -0.00122 -0.00095 -0.00342 -0.00437 1.88714 A45 2.02233 -0.00207 0.00023 0.00122 0.00146 2.02378 A46 2.11210 0.00209 -0.00035 0.00067 0.00031 2.11241 A47 2.14705 -0.00012 0.00009 -0.00174 -0.00165 2.14540 A48 2.02754 0.00026 -0.00029 -0.00100 -0.00128 2.02626 A49 2.14298 -0.00017 0.00022 0.00006 0.00026 2.14324 A50 2.11043 -0.00012 0.00001 0.00039 0.00038 2.11082 A51 2.30623 0.00475 -0.00085 0.00590 0.00505 2.31128 A52 1.65677 -0.00165 -0.00020 -0.00474 -0.00495 1.65183 A53 1.55734 -0.00091 0.00078 -0.00870 -0.00792 1.54941 A54 1.94947 -0.00086 0.00045 -0.00091 -0.00045 1.94901 A55 1.95601 -0.00101 -0.00022 0.00715 0.00694 1.96295 A56 2.00700 -0.00015 0.00006 -0.00081 -0.00079 2.00621 D1 -0.03661 -0.00040 0.00205 -0.00458 -0.00253 -0.03914 D2 -2.32603 0.00289 0.00137 -0.00737 -0.00599 -2.33202 D3 3.11915 -0.00083 0.00287 -0.00080 0.00206 3.12121 D4 0.82972 0.00246 0.00218 -0.00359 -0.00140 0.82832 D5 0.09575 0.00053 -0.00205 0.00766 0.00561 0.10136 D6 -3.05857 0.00092 -0.00278 0.00426 0.00148 -3.05709 D7 -0.03007 0.00019 -0.00125 0.00015 -0.00110 -0.03117 D8 -2.17033 0.00057 -0.00042 -0.00902 -0.00943 -2.17976 D9 1.48291 -0.00231 -0.00147 -0.00060 -0.00207 1.48085 D10 1.09480 -0.00223 -0.00166 0.00028 -0.00136 1.09344 D11 2.18105 -0.00234 0.00056 0.00501 0.00556 2.18662 D12 0.04079 -0.00196 0.00139 -0.00416 -0.00277 0.03803 D13 -2.58915 -0.00484 0.00034 0.00425 0.00460 -2.58455 D14 -2.97726 -0.00476 0.00015 0.00514 0.00531 -2.97196 D15 -2.04499 -0.00009 0.00099 0.00214 0.00313 -2.04185 D16 -2.58582 -0.00185 0.00122 0.00128 0.00251 -2.58332 D17 2.07671 0.00213 -0.00038 -0.00141 -0.00180 2.07492 D18 1.53588 0.00037 -0.00014 -0.00227 -0.00242 1.53345 D19 0.08813 0.00007 0.00010 0.00430 0.00440 0.09253 D20 -3.08533 -0.00005 0.00019 0.00341 0.00359 -3.08173 D21 2.29865 -0.00163 -0.00142 0.01041 0.00901 2.30766 D22 -0.87480 -0.00174 -0.00133 0.00951 0.00820 -0.86660 D23 -1.48374 0.00088 0.00038 0.00271 0.00309 -1.48065 D24 1.62599 0.00076 0.00047 0.00182 0.00229 1.62828 D25 -1.50296 0.00070 0.00021 0.00098 0.00119 -1.50177 D26 1.60677 0.00058 0.00030 0.00008 0.00038 1.60715 D27 -2.14042 -0.00152 -0.00008 0.00168 0.00159 -2.13883 D28 2.05405 -0.00030 0.00105 -0.00585 -0.00480 2.04924 D29 0.12503 0.00020 -0.00023 -0.00455 -0.00471 0.12032 D30 0.78703 0.00268 0.00173 -0.01238 -0.01069 0.77634 D31 0.06360 -0.00053 0.00116 -0.00495 -0.00379 0.05981 D32 2.17112 0.00065 -0.00011 0.00243 0.00229 2.17341 D33 2.43447 -0.00073 0.00398 -0.00535 -0.00131 2.43316 D34 1.89312 -0.00113 0.00085 -0.00338 -0.00254 1.89059 D35 -2.28254 0.00005 -0.00042 0.00399 0.00354 -2.27900 D36 -2.01919 -0.00133 0.00367 -0.00378 -0.00006 -2.01925 D37 -2.32232 -0.00120 0.00179 -0.00069 0.00105 -2.32127 D38 -0.21480 -0.00002 0.00051 0.00668 0.00713 -0.20767 D39 0.04855 -0.00140 0.00461 -0.00109 0.00353 0.05208 D40 -0.11612 -0.00040 0.00123 -0.00739 -0.00615 -0.12227 D41 3.05437 -0.00028 0.00116 -0.00655 -0.00538 3.04899 D42 0.20501 -0.00021 -0.00092 -0.00045 -0.00136 0.20365 D43 2.30535 -0.00112 -0.00092 0.00018 -0.00074 2.30461 D44 -1.09648 -0.00216 -0.00019 -0.00047 -0.00067 -1.09715 D45 2.91762 -0.00188 0.00004 0.00174 0.00179 2.91941 D46 -0.18510 -0.00010 0.00081 0.00345 0.00430 -0.18080 D47 2.00242 0.00020 0.00065 0.00091 0.00156 2.00398 D48 -2.27327 -0.00008 0.00077 -0.00080 0.00000 -2.27327 D49 0.59662 -0.00320 -0.00143 0.00278 0.00134 0.59796 D50 2.67311 -0.00256 -0.00120 0.00236 0.00116 2.67427 D51 -1.55416 -0.00256 -0.00092 0.00253 0.00161 -1.55255 D52 -0.03666 0.00122 -0.00211 0.00586 0.00374 -0.03292 D53 2.03983 0.00186 -0.00187 0.00545 0.00356 2.04340 D54 -2.18744 0.00185 -0.00159 0.00562 0.00401 -2.18342 D55 2.07323 0.00054 -0.00194 0.00930 0.00736 2.08059 D56 -2.13347 0.00118 -0.00170 0.00889 0.00719 -2.12628 D57 -0.07755 0.00118 -0.00142 0.00906 0.00764 -0.06992 D58 -2.14395 -0.00095 -0.00189 0.00180 -0.00007 -2.14402 D59 -0.06746 -0.00031 -0.00166 0.00139 -0.00025 -0.06771 D60 1.98846 -0.00031 -0.00138 0.00156 0.00020 1.98866 D61 0.08567 0.00038 -0.00048 -0.00114 -0.00165 0.08402 D62 -1.99104 -0.00036 0.00010 0.00220 0.00229 -1.98876 D63 2.01112 0.00149 -0.00017 -0.00213 -0.00231 2.00881 D64 1.25227 -0.00307 0.00111 -0.00783 -0.00675 1.24552 D65 -0.82444 -0.00382 0.00169 -0.00450 -0.00281 -0.82725 D66 -3.10546 -0.00197 0.00141 -0.00883 -0.00741 -3.11287 D67 -0.88296 -0.00127 -0.00006 -0.01130 -0.01139 -0.89435 D68 -2.95967 -0.00201 0.00052 -0.00797 -0.00745 -2.96712 D69 1.04250 -0.00016 0.00024 -0.01230 -0.01205 1.03045 D70 -2.91068 0.00027 0.00199 -0.00560 -0.00366 -2.91435 D71 1.29579 -0.00047 0.00257 -0.00226 0.00028 1.29607 D72 -0.98523 0.00137 0.00229 -0.00659 -0.00432 -0.98955 D73 -1.14040 -0.00064 0.00202 -0.00326 -0.00123 -1.14163 D74 0.88143 0.00251 0.00150 -0.00605 -0.00454 0.87689 D75 -3.03832 -0.00028 0.00186 -0.00374 -0.00186 -3.04018 D76 3.04261 -0.00127 0.00156 -0.00399 -0.00244 3.04017 D77 -1.21875 0.00188 0.00103 -0.00678 -0.00574 -1.22449 D78 1.14468 -0.00091 0.00140 -0.00446 -0.00307 1.14162 D79 1.02043 -0.00108 0.00159 -0.00359 -0.00200 1.01844 D80 3.04226 0.00207 0.00107 -0.00638 -0.00530 3.03696 D81 -0.87749 -0.00072 0.00143 -0.00406 -0.00263 -0.88012 D82 -0.89749 -0.00362 0.00018 0.00369 0.00387 -0.89361 D83 2.30516 -0.00183 0.00057 0.00113 0.00170 2.30686 D84 3.04090 -0.00059 0.00007 0.00049 0.00057 3.04147 D85 -0.03964 0.00120 0.00046 -0.00207 -0.00160 -0.04124 D86 0.96596 0.00051 -0.00005 0.00241 0.00237 0.96833 D87 -2.10440 0.00087 0.00071 0.01113 0.01184 -2.09256 D88 -0.02055 0.00129 -0.00063 -0.00354 -0.00417 -0.02471 D89 -3.09090 0.00164 0.00012 0.00518 0.00530 -3.08560 D90 3.05864 -0.00046 -0.00105 -0.00083 -0.00187 3.05677 D91 -0.01171 -0.00010 -0.00030 0.00789 0.00760 -0.00412 D92 -1.53021 -0.00094 0.00088 -0.00060 0.00029 -1.52992 D93 0.90241 0.00322 -0.00004 0.00275 0.00271 0.90512 D94 -3.12628 0.00086 0.00011 0.01134 0.01144 -3.11484 D95 1.54157 -0.00129 0.00016 -0.00916 -0.00900 1.53258 D96 -2.30899 0.00287 -0.00077 -0.00581 -0.00658 -2.31557 D97 -0.05450 0.00051 -0.00062 0.00278 0.00216 -0.05234 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.016089 0.001800 NO RMS Displacement 0.003718 0.001200 NO Predicted change in Energy=-8.013031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414506 1.211752 0.154146 2 6 0 0.817052 0.055329 0.893421 3 6 0 -0.659223 0.320257 0.939925 4 6 0 -0.836480 1.652307 0.256794 5 8 0 0.388761 2.070367 -0.258118 6 1 0 1.349373 -0.153806 1.819543 7 1 0 -1.128318 0.325299 1.926420 8 8 0 -1.834434 2.299683 0.103453 9 8 0 2.561749 1.443190 -0.109533 10 6 0 -0.979062 -0.768419 -1.459655 11 6 0 0.523942 -1.161226 -1.547026 12 6 0 1.062626 -1.532797 -0.160826 13 6 0 0.195023 -2.516810 0.526889 14 6 0 -1.114727 -2.208562 0.585113 15 6 0 -1.507720 -0.909497 -0.018606 16 1 0 0.649262 -2.033550 -2.199813 17 1 0 1.122384 -0.357448 -1.987678 18 1 0 -1.138168 0.262227 -1.790187 19 1 0 -1.575452 -1.404707 -2.122312 20 1 0 0.615673 -3.400628 1.000142 21 1 0 -1.842084 -2.825185 1.106777 22 1 0 -2.567716 -0.666774 0.062054 23 1 0 2.134277 -1.722732 -0.130320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496928 0.000000 3 C 2.390097 1.500579 0.000000 4 C 2.295988 2.385330 1.507464 0.000000 5 O 1.399762 2.360054 2.365685 1.393242 0.000000 6 H 2.154655 1.088487 2.243417 3.237620 3.191613 7 H 3.223772 2.219107 1.092359 2.152620 3.181037 8 O 3.426627 3.562521 2.449273 1.199384 2.264049 9 O 1.199691 2.444595 3.568894 3.424308 2.266563 10 C 3.500657 3.072712 2.654336 2.970933 3.372438 11 C 3.052559 2.742572 3.127235 3.608390 3.481774 12 C 2.784883 1.921949 2.758663 3.731741 3.666926 13 C 3.940590 2.671548 2.991535 4.303311 4.657892 14 C 4.275663 2.991994 2.593896 3.884781 4.613106 15 C 3.615099 2.677171 1.775112 2.662564 3.540281 16 H 4.081507 3.736264 4.136483 4.672032 4.547546 17 H 2.671166 2.926490 3.493460 3.593593 3.069831 18 H 3.346367 3.326778 2.772413 2.492684 2.819241 19 H 4.579078 4.117090 3.632117 3.943546 4.405620 20 H 4.756878 3.463463 3.933696 5.309752 5.618406 21 H 5.273494 3.926052 3.364640 4.667081 5.550318 22 H 4.404024 3.559391 2.321042 2.900559 4.041684 23 H 3.034829 2.438161 3.622550 4.512886 4.177410 6 7 8 9 10 6 H 0.000000 7 H 2.525849 0.000000 8 O 4.370492 2.778489 0.000000 9 O 2.782371 4.360204 4.483901 0.000000 10 C 4.068477 3.561461 3.547988 4.387641 0.000000 11 C 3.609712 4.123657 4.501546 3.605833 1.555941 12 C 2.430165 3.550964 4.811517 3.332642 2.537660 13 C 2.930404 3.433293 5.243720 4.657041 2.895117 14 C 3.437678 2.867009 4.590669 5.228222 2.504694 15 C 3.480351 2.334908 3.228076 4.701487 1.541430 16 H 4.492084 5.074422 5.500063 4.484931 2.190851 17 H 3.819414 4.566395 4.491764 2.973466 2.205398 18 H 4.403533 3.717156 2.867384 4.231863 1.093982 19 H 5.065331 4.425504 4.329389 5.410936 1.095288 20 H 3.428058 4.216874 6.269021 5.336774 3.939836 21 H 4.222523 3.332690 5.222163 6.252374 3.400245 22 H 4.323828 2.555766 3.056024 5.549127 2.202216 23 H 2.622894 4.366822 5.655541 3.194719 3.517205 11 12 13 14 15 11 C 0.000000 12 C 1.532904 0.000000 13 C 2.499383 1.481205 0.000000 14 C 2.885856 2.398739 1.346794 0.000000 15 C 2.554816 2.648661 2.404237 1.485426 0.000000 16 H 1.096715 2.139881 2.806203 3.301227 3.267067 17 H 1.094700 2.173109 3.441786 3.879503 3.331583 18 H 2.201808 3.274206 3.856071 3.427447 2.155923 19 H 2.190363 3.289877 3.374851 2.861573 2.162267 20 H 3.392845 2.244194 1.087221 2.141858 3.428174 21 H 3.925494 3.422634 2.140367 1.086925 2.246808 22 H 3.520223 3.738857 3.357296 2.182172 1.090419 23 H 2.217098 1.088781 2.196177 3.362128 3.733360 16 17 18 19 20 16 H 0.000000 17 H 1.754470 0.000000 18 H 2.938246 2.352253 0.000000 19 H 2.313180 2.897101 1.755047 0.000000 20 H 3.479906 4.294737 4.927312 4.305166 0.000000 21 H 4.215095 4.945043 4.291854 3.537777 2.526475 22 H 4.163300 4.232484 2.517429 2.510098 4.299760 23 H 2.566063 2.517480 4.171825 4.222708 2.529711 21 22 23 21 H 0.000000 22 H 2.505339 0.000000 23 H 4.307814 4.822945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.447187 1.175771 -0.208056 2 6 0 0.232612 0.739429 -0.966480 3 6 0 0.243815 -0.760555 -0.925762 4 6 0 1.501427 -1.119353 -0.176013 5 8 0 2.103632 0.045897 0.293738 6 1 0 0.149799 1.244870 -1.926936 7 1 0 0.203555 -1.280073 -1.885829 8 8 0 1.963671 -2.201350 0.056655 9 8 0 1.861153 2.281101 0.006733 10 6 0 -0.966983 -0.753586 1.436318 11 6 0 -1.101003 0.796556 1.429331 12 6 0 -1.326543 1.308954 0.002315 13 6 0 -2.419135 0.580771 -0.683223 14 6 0 -2.336509 -0.763299 -0.660775 15 6 0 -1.145319 -1.333446 0.019291 16 1 0 -1.961631 1.104230 2.035501 17 1 0 -0.223051 1.275868 1.874109 18 1 0 0.009282 -1.064257 1.819968 19 1 0 -1.718379 -1.195229 2.099651 20 1 0 -3.201270 1.115893 -1.216099 21 1 0 -3.049257 -1.405610 -1.171491 22 1 0 -1.083916 -2.422022 0.003697 23 1 0 -1.330076 2.393701 -0.091254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432978 0.8740355 0.6602357 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5801030189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986610. SCF Done: E(RB3LYP) = -612.721399026 A.U. after 10 cycles Convg = 0.4422D-08 -V/T = 2.0096 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 0.000695631 -0.000136991 -0.000003609 2 6 0.007076467 -0.037590724 -0.025948163 3 6 -0.018268926 -0.026560522 -0.017106309 4 6 0.000502851 0.001491722 -0.000063966 5 8 -0.000157269 0.000388972 -0.000072285 6 1 -0.001598978 -0.001298990 0.000034902 7 1 0.000198647 -0.001296688 -0.001581140 8 8 0.000452104 -0.000521859 -0.000056467 9 8 -0.000555015 -0.000065591 -0.000290867 10 6 -0.000282731 0.000520628 0.000318908 11 6 -0.000114897 -0.000470222 0.000667261 12 6 -0.006824674 0.038212148 0.025803012 13 6 0.001441277 0.001780947 -0.000677074 14 6 -0.000252501 -0.000331170 0.000542481 15 6 0.017898494 0.026097063 0.020359401 16 1 -0.000059193 0.000190569 0.000001022 17 1 0.000198076 0.000090634 0.000363971 18 1 -0.000060313 -0.000541493 -0.002818359 19 1 -0.000373470 -0.000064141 0.000951653 20 1 0.000164440 0.000179350 -0.000029610 21 1 -0.000036480 0.000023886 0.000041705 22 1 0.000007824 0.000046947 -0.000239823 23 1 -0.000051366 -0.000144476 -0.000196645 ------------------------------------------------------------------- Cartesian Forces: Max 0.038212148 RMS 0.010134069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023892069 RMS 0.003116503 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -1.15D-04 DEPred=-8.01D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.2613D+00 1.7114D-01 Trust test= 1.44D+00 RLast= 5.70D-02 DXMaxT set to 7.50D-01 ITU= 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00258 0.00574 0.00719 0.00873 0.00941 Eigenvalues --- 0.01119 0.01236 0.01292 0.01571 0.01732 Eigenvalues --- 0.01957 0.02407 0.02456 0.02891 0.03173 Eigenvalues --- 0.03504 0.03730 0.04093 0.04299 0.04404 Eigenvalues --- 0.04859 0.05012 0.05694 0.06240 0.06521 Eigenvalues --- 0.07134 0.07339 0.07814 0.08502 0.09446 Eigenvalues --- 0.10743 0.11325 0.12249 0.12541 0.13806 Eigenvalues --- 0.14766 0.17198 0.18139 0.20725 0.23021 Eigenvalues --- 0.24171 0.24316 0.25677 0.27323 0.28629 Eigenvalues --- 0.30685 0.31669 0.31964 0.32644 0.33585 Eigenvalues --- 0.34586 0.35344 0.35703 0.35848 0.35977 Eigenvalues --- 0.38245 0.41577 0.48079 0.56388 0.92540 Eigenvalues --- 0.987251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.11577281D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72413 -0.32692 -0.14820 -0.20845 -0.04055 Iteration 1 RMS(Cart)= 0.00916156 RMS(Int)= 0.00016058 Iteration 2 RMS(Cart)= 0.00009732 RMS(Int)= 0.00010434 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010434 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82878 0.00001 -0.00134 0.00062 -0.00074 2.82804 R2 2.64517 0.00079 0.00002 -0.00006 -0.00011 2.64506 R3 2.26709 -0.00049 0.00044 -0.00007 0.00037 2.26746 R4 2.83568 0.00369 -0.00489 -0.00279 -0.00762 2.82806 R5 2.05694 0.00681 0.00211 -0.00218 -0.00010 2.05684 R6 3.63196 -0.02389 0.00000 0.00000 0.00000 3.63195 R7 2.84869 0.00075 -0.00172 0.00133 -0.00033 2.84836 R8 2.06426 0.00342 0.00037 0.00019 0.00065 2.06491 R9 5.01597 -0.00823 0.00606 0.00834 0.01441 5.03038 R10 3.35448 -0.01726 0.00000 0.00000 0.00001 3.35449 R11 5.23910 -0.00008 0.01613 0.03192 0.04816 5.28726 R12 2.63284 0.00064 0.00044 -0.00267 -0.00225 2.63059 R13 2.26651 -0.00065 0.00026 -0.00005 0.00021 2.26672 R14 4.59235 -0.01125 0.00128 0.00087 0.00218 4.59452 R15 5.53766 -0.00791 -0.01702 -0.01168 -0.02872 5.50894 R16 4.41234 -0.00966 -0.01013 -0.01443 -0.02464 4.38770 R17 2.94030 -0.00265 0.00149 0.00119 0.00271 2.94302 R18 2.91288 0.00113 -0.00206 -0.00140 -0.00349 2.90939 R19 2.06733 -0.00190 0.00018 0.00301 0.00297 2.07030 R20 2.06979 -0.00034 0.00019 -0.00126 -0.00108 2.06872 R21 2.89677 -0.00030 0.00230 0.00023 0.00254 2.89931 R22 2.07249 -0.00016 0.00028 -0.00032 -0.00003 2.07246 R23 2.06868 0.00003 0.00024 0.00037 0.00061 2.06929 R24 2.79907 0.00096 -0.00206 -0.00064 -0.00270 2.79637 R25 2.05750 -0.00003 -0.00008 -0.00029 -0.00038 2.05712 R26 2.54507 -0.00202 -0.00231 0.00150 -0.00084 2.54423 R27 2.05455 -0.00009 0.00014 -0.00031 -0.00017 2.05438 R28 2.80705 -0.00037 -0.00257 -0.00028 -0.00285 2.80420 R29 2.05399 0.00003 0.00012 0.00007 0.00019 2.05418 R30 2.06059 -0.00002 0.00006 0.00010 0.00016 2.06075 A1 1.90377 -0.00021 0.00049 0.00041 0.00078 1.90455 A2 2.26432 0.00037 -0.00151 0.00023 -0.00123 2.26308 A3 2.11495 -0.00014 0.00100 -0.00073 0.00031 2.11526 A4 1.84582 0.00019 -0.00186 -0.00012 -0.00202 1.84380 A5 1.95351 -0.00087 0.00188 0.00151 0.00336 1.95686 A6 2.08137 -0.00207 0.00071 -0.00615 -0.00538 2.07599 A7 1.83138 -0.00082 0.00382 -0.00039 0.00332 1.83470 A8 2.03900 -0.00129 0.00323 0.00689 0.01001 2.04901 A9 1.58891 -0.00032 0.00139 0.00003 0.00146 1.59037 A10 1.70696 -0.00055 0.00211 0.00181 0.00388 1.71084 A11 1.93336 0.00064 0.00362 0.00340 0.00692 1.94028 A12 1.50934 -0.00218 -0.00166 0.00256 0.00085 1.51019 A13 1.10619 -0.00195 -0.00068 0.00418 0.00361 1.10980 A14 2.44426 0.00310 -0.00872 -0.01213 -0.02089 2.42337 A15 2.52390 0.00235 -0.00703 -0.01115 -0.01844 2.50547 A16 1.90627 0.00016 -0.00328 0.00111 -0.00219 1.90409 A17 2.25586 -0.00021 0.00163 -0.00176 -0.00013 2.25574 A18 2.12059 0.00004 0.00162 0.00056 0.00217 2.12276 A19 1.93000 0.00064 -0.00051 -0.00110 -0.00179 1.92821 A20 0.87365 -0.00606 -0.00033 -0.00067 -0.00100 0.87265 A21 1.14501 -0.00391 0.00013 0.00232 0.00244 1.14745 A22 0.81626 -0.00386 0.00464 0.00654 0.01119 0.82745 A23 1.60872 -0.00214 -0.00009 -0.00347 -0.00359 1.60513 A24 0.69775 -0.00361 -0.00200 -0.00262 -0.00464 0.69312 A25 2.58834 -0.00228 0.00093 -0.02228 -0.02141 2.56693 A26 1.93980 -0.00265 0.00150 0.00015 0.00155 1.94135 A27 1.94053 -0.00096 0.00064 -0.00260 -0.00199 1.93853 A28 1.92340 0.00333 -0.00153 0.01222 0.01040 1.93381 A29 1.89527 0.00138 0.00092 0.00614 0.00712 1.90238 A30 1.90254 0.00121 0.00224 -0.02138 -0.01903 1.88351 A31 1.86013 -0.00225 -0.00385 0.00513 0.00148 1.86161 A32 1.92823 0.00106 -0.00163 0.00065 -0.00101 1.92722 A33 1.92262 -0.00006 0.00015 0.00128 0.00146 1.92407 A34 1.94476 -0.00043 0.00070 0.00039 0.00106 1.94582 A35 1.88105 0.00001 -0.00178 -0.00090 -0.00270 1.87835 A36 1.92824 -0.00082 0.00331 -0.00090 0.00246 1.93069 A37 1.85663 0.00022 -0.00077 -0.00061 -0.00138 1.85525 A38 2.26639 0.00474 0.00458 -0.00139 0.00316 2.26955 A39 1.53080 -0.00225 -0.00050 -0.00013 -0.00070 1.53011 A40 1.95525 -0.00156 0.00078 0.00102 0.00180 1.95706 A41 1.99710 -0.00057 0.00215 0.00230 0.00441 2.00151 A42 2.03491 -0.00034 -0.00083 0.00235 0.00146 2.03636 A43 1.75123 0.00082 0.00115 -0.00468 -0.00355 1.74768 A44 1.88714 -0.00104 -0.00398 -0.01320 -0.01732 1.86982 A45 2.02378 -0.00211 0.00212 -0.00006 0.00199 2.02577 A46 2.11241 0.00198 -0.00045 0.00117 0.00068 2.11309 A47 2.14540 0.00003 -0.00144 -0.00219 -0.00384 2.14156 A48 2.02626 0.00015 0.00003 0.00058 0.00065 2.02691 A49 2.14324 -0.00015 0.00014 -0.00100 -0.00091 2.14233 A50 2.11082 -0.00002 -0.00026 0.00034 0.00005 2.11087 A51 2.31128 0.00437 0.00645 0.00798 0.01445 2.32573 A52 1.65183 -0.00142 -0.00715 -0.00114 -0.00832 1.64350 A53 1.54941 -0.00058 -0.00382 0.00352 -0.00024 1.54918 A54 1.94901 -0.00083 0.00075 -0.00283 -0.00206 1.94695 A55 1.96295 -0.00130 0.00189 -0.00692 -0.00505 1.95790 A56 2.00621 0.00007 0.00088 0.00184 0.00266 2.00888 D1 -0.03914 -0.00031 -0.01022 -0.00504 -0.01526 -0.05440 D2 -2.33202 0.00288 -0.01104 0.00196 -0.00912 -2.34114 D3 3.12121 -0.00089 -0.00871 0.00073 -0.00796 3.11325 D4 0.82832 0.00230 -0.00953 0.00772 -0.00182 0.82650 D5 0.10136 0.00040 0.01461 0.00353 0.01817 0.11953 D6 -3.05709 0.00094 0.01322 -0.00164 0.01158 -3.04551 D7 -0.03117 0.00015 0.00241 0.00453 0.00692 -0.02425 D8 -2.17976 0.00079 -0.00720 -0.00403 -0.01137 -2.19113 D9 1.48085 -0.00219 0.00104 0.00718 0.00820 1.48905 D10 1.09344 -0.00201 0.00229 0.00926 0.01164 1.10509 D11 2.18662 -0.00249 0.00383 0.00174 0.00557 2.19218 D12 0.03803 -0.00185 -0.00578 -0.00683 -0.01273 0.02530 D13 -2.58455 -0.00483 0.00247 0.00439 0.00685 -2.57770 D14 -2.97196 -0.00466 0.00372 0.00647 0.01029 -2.96167 D15 -2.04185 -0.00024 0.00101 -0.00242 -0.00142 -2.04328 D16 -2.58332 -0.00196 -0.00104 -0.00188 -0.00290 -2.58621 D17 2.07492 0.00211 0.00129 0.00164 0.00294 2.07786 D18 1.53345 0.00039 -0.00077 0.00218 0.00147 1.53492 D19 0.09253 0.00005 0.00605 -0.00252 0.00353 0.09606 D20 -3.08173 -0.00010 0.00476 -0.00599 -0.00121 -3.08295 D21 2.30766 -0.00170 0.01474 0.00783 0.02264 2.33030 D22 -0.86660 -0.00185 0.01345 0.00435 0.01789 -0.84871 D23 -1.48065 0.00091 0.00531 -0.00326 0.00199 -1.47865 D24 1.62828 0.00076 0.00402 -0.00673 -0.00276 1.62552 D25 -1.50177 0.00077 0.00573 -0.00585 -0.00020 -1.50197 D26 1.60715 0.00062 0.00444 -0.00933 -0.00495 1.60220 D27 -2.13883 -0.00149 0.00189 0.00531 0.00733 -2.13151 D28 2.04924 0.00002 -0.00829 -0.00193 -0.01031 2.03893 D29 0.12032 0.00034 -0.00292 -0.00095 -0.00382 0.11650 D30 0.77634 0.00261 -0.01247 -0.01415 -0.02586 0.75048 D31 0.05981 -0.00024 -0.00224 -0.00807 -0.01030 0.04951 D32 2.17341 0.00063 0.00174 -0.00129 0.00050 2.17391 D33 2.43316 -0.00070 -0.00499 -0.02341 -0.02804 2.40513 D34 1.89059 -0.00105 0.00148 -0.00845 -0.00706 1.88353 D35 -2.27900 -0.00018 0.00547 -0.00168 0.00374 -2.27526 D36 -2.01925 -0.00151 -0.00126 -0.02379 -0.02479 -2.04404 D37 -2.32127 -0.00106 0.00001 -0.00647 -0.00651 -2.32778 D38 -0.20767 -0.00019 0.00400 0.00030 0.00429 -0.20338 D39 0.05208 -0.00152 -0.00273 -0.02182 -0.02425 0.02784 D40 -0.12227 -0.00035 -0.01275 -0.00054 -0.01327 -0.13555 D41 3.04899 -0.00020 -0.01159 0.00267 -0.00891 3.04008 D42 0.20365 -0.00036 -0.00200 -0.01011 -0.01215 0.19150 D43 2.30461 -0.00117 0.00240 -0.00769 -0.00531 2.29930 D44 -1.09715 -0.00203 -0.00080 -0.00726 -0.00796 -1.10511 D45 2.91941 -0.00201 0.00242 0.00476 0.00706 2.92646 D46 -0.18080 -0.00019 0.00109 -0.00293 -0.00180 -0.18260 D47 2.00398 0.00010 -0.00130 -0.00271 -0.00410 1.99988 D48 -2.27327 0.00011 -0.00089 -0.00060 -0.00155 -2.27481 D49 0.59796 -0.00308 -0.00169 0.00701 0.00528 0.60324 D50 2.67427 -0.00244 -0.00482 0.00712 0.00223 2.67650 D51 -1.55255 -0.00248 -0.00526 0.00743 0.00210 -1.55044 D52 -0.03292 0.00121 0.00139 0.01224 0.01365 -0.01927 D53 2.04340 0.00184 -0.00174 0.01234 0.01059 2.05398 D54 -2.18342 0.00181 -0.00218 0.01265 0.01047 -2.17296 D55 2.08059 0.00048 0.00402 0.01837 0.02241 2.10300 D56 -2.12628 0.00111 0.00088 0.01848 0.01935 -2.10693 D57 -0.06992 0.00108 0.00045 0.01878 0.01923 -0.05069 D58 -2.14402 -0.00080 -0.00137 0.03086 0.02964 -2.11439 D59 -0.06771 -0.00016 -0.00451 0.03097 0.02658 -0.04113 D60 1.98866 -0.00020 -0.00494 0.03127 0.02646 2.01512 D61 0.08402 0.00042 -0.00003 0.00200 0.00197 0.08599 D62 -1.98876 -0.00035 0.00469 -0.00016 0.00461 -1.98414 D63 2.00881 0.00145 0.00114 0.00592 0.00716 2.01597 D64 1.24552 -0.00297 -0.00424 -0.00698 -0.01130 1.23422 D65 -0.82725 -0.00375 0.00048 -0.00915 -0.00866 -0.83592 D66 -3.11287 -0.00194 -0.00307 -0.00307 -0.00611 -3.11899 D67 -0.89435 -0.00098 -0.00661 -0.00796 -0.01464 -0.90899 D68 -2.96712 -0.00176 -0.00189 -0.01013 -0.01201 -2.97913 D69 1.03045 0.00004 -0.00544 -0.00405 -0.00946 1.02099 D70 -2.91435 0.00029 -0.00372 -0.00586 -0.00997 -2.92431 D71 1.29607 -0.00048 0.00100 -0.00802 -0.00733 1.28874 D72 -0.98955 0.00132 -0.00255 -0.00194 -0.00478 -0.99433 D73 -1.14163 -0.00064 0.00298 -0.00041 0.00261 -1.13902 D74 0.87689 0.00250 -0.00363 -0.00855 -0.01216 0.86473 D75 -3.04018 -0.00027 -0.00186 -0.00152 -0.00336 -3.04355 D76 3.04017 -0.00120 0.00488 -0.00180 0.00311 3.04328 D77 -1.22449 0.00194 -0.00173 -0.00995 -0.01167 -1.23616 D78 1.14162 -0.00083 0.00004 -0.00291 -0.00287 1.13875 D79 1.01844 -0.00102 0.00502 -0.00008 0.00498 1.02342 D80 3.03696 0.00211 -0.00158 -0.00823 -0.00980 3.02716 D81 -0.88012 -0.00065 0.00019 -0.00119 -0.00100 -0.88111 D82 -0.89361 -0.00345 0.00204 0.00053 0.00257 -0.89104 D83 2.30686 -0.00162 0.00067 0.02075 0.02145 2.32831 D84 3.04147 -0.00050 -0.00121 -0.00663 -0.00782 3.03364 D85 -0.04124 0.00134 -0.00258 0.01359 0.01106 -0.03019 D86 0.96833 0.00031 0.00647 0.00469 0.01119 0.97952 D87 -2.09256 0.00047 0.00833 0.00580 0.01413 -2.07843 D88 -0.02471 0.00146 -0.00019 0.00248 0.00232 -0.02240 D89 -3.08560 0.00162 0.00168 0.00359 0.00526 -3.08034 D90 3.05677 -0.00035 0.00121 -0.01803 -0.01673 3.04004 D91 -0.00412 -0.00019 0.00308 -0.01692 -0.01378 -0.01790 D92 -1.52992 -0.00093 -0.00435 -0.00611 -0.01047 -1.54040 D93 0.90512 0.00294 -0.00105 0.00121 0.00017 0.90529 D94 -3.11484 0.00037 0.00312 -0.00964 -0.00653 -3.12138 D95 1.53258 -0.00109 -0.00615 -0.00727 -0.01340 1.51917 D96 -2.31557 0.00278 -0.00285 0.00005 -0.00276 -2.31833 D97 -0.05234 0.00020 0.00132 -0.01079 -0.00947 -0.06181 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.040594 0.001800 NO RMS Displacement 0.009185 0.001200 NO Predicted change in Energy=-1.472720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417326 1.209455 0.164428 2 6 0 0.816858 0.049643 0.895110 3 6 0 -0.654402 0.319688 0.941125 4 6 0 -0.831137 1.651996 0.258750 5 8 0 0.393174 2.063887 -0.260106 6 1 0 1.342125 -0.166150 1.823664 7 1 0 -1.136746 0.311427 1.921569 8 8 0 -1.828980 2.299892 0.106007 9 8 0 2.566542 1.442369 -0.090097 10 6 0 -0.983225 -0.773249 -1.463748 11 6 0 0.523405 -1.156978 -1.554530 12 6 0 1.064842 -1.531675 -0.168759 13 6 0 0.196765 -2.510265 0.523009 14 6 0 -1.111871 -2.200030 0.585292 15 6 0 -1.506084 -0.904559 -0.021635 16 1 0 0.654505 -2.027407 -2.208678 17 1 0 1.117192 -0.349271 -1.995097 18 1 0 -1.150166 0.252091 -1.811669 19 1 0 -1.589250 -1.423970 -2.102266 20 1 0 0.616874 -3.385374 1.012442 21 1 0 -1.836816 -2.812608 1.115224 22 1 0 -2.566240 -0.661065 0.055663 23 1 0 2.136554 -1.719578 -0.135094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496536 0.000000 3 C 2.384742 1.496545 0.000000 4 C 2.293539 2.385031 1.507287 0.000000 5 O 1.399704 2.360341 2.362752 1.392049 0.000000 6 H 2.156619 1.088433 2.236299 3.236924 3.196196 7 H 3.227581 2.222323 1.092701 2.157658 3.189275 8 O 3.425050 3.561848 2.449135 1.199496 2.264443 9 O 1.199887 2.443708 3.563468 3.421967 2.266874 10 C 3.513504 3.079230 2.661963 2.978581 3.375287 11 C 3.058417 2.746412 3.129866 3.607367 3.473681 12 C 2.783712 1.921947 2.759563 3.730049 3.658900 13 C 3.931242 2.660094 2.984617 4.295443 4.644858 14 C 4.265975 2.979431 2.585512 3.876022 4.600091 15 C 3.612477 2.673383 1.775120 2.658974 3.532098 16 H 4.085438 3.738180 4.140453 4.672616 4.539153 17 H 2.680159 2.933023 3.493916 3.588994 3.059039 18 H 3.378390 3.352136 2.797896 2.519553 2.841099 19 H 4.594815 4.116449 3.629946 3.951038 4.414600 20 H 4.740495 3.442833 3.917743 5.295270 5.600344 21 H 5.260271 3.909337 3.352566 4.655925 5.535756 22 H 4.402212 3.557405 2.324015 2.898634 4.035245 23 H 3.030880 2.435787 3.620260 4.508859 4.167686 6 7 8 9 10 6 H 0.000000 7 H 2.526355 0.000000 8 O 4.368938 2.780188 0.000000 9 O 2.783704 4.363504 4.482679 0.000000 10 C 4.072211 3.558154 3.552974 4.404171 0.000000 11 C 3.614448 4.122569 4.499005 3.616016 1.557377 12 C 2.431316 3.551547 4.809429 3.332600 2.539052 13 C 2.915207 3.419966 5.235947 4.649199 2.890814 14 C 3.419405 2.844938 4.581840 5.220530 2.500164 15 C 3.473136 2.321869 3.223206 4.700961 1.539582 16 H 4.494094 5.073230 5.500089 4.492618 2.193169 17 H 3.829760 4.566950 4.484710 2.989918 2.207677 18 H 4.427424 3.733734 2.886478 4.265499 1.095555 19 H 5.058458 4.405407 4.336022 5.434641 1.094719 20 H 3.398157 4.191424 6.255084 5.322019 3.938912 21 H 4.196582 3.301498 5.211165 6.240769 3.396867 22 H 4.318112 2.543777 3.051779 5.548976 2.197074 23 H 2.623164 4.366845 5.651524 3.191366 3.520494 11 12 13 14 15 11 C 0.000000 12 C 1.534247 0.000000 13 C 2.500849 1.479777 0.000000 14 C 2.888066 2.398619 1.346348 0.000000 15 C 2.555837 2.650392 2.403044 1.483917 0.000000 16 H 1.096697 2.139017 2.811545 3.310007 3.272932 17 H 1.095022 2.176311 3.443535 3.879747 3.329334 18 H 2.202824 3.284393 3.859476 3.429254 2.160726 19 H 2.198775 3.285461 3.355883 2.837803 2.146096 20 H 3.400563 2.243236 1.087130 2.139172 3.425012 21 H 3.929293 3.421846 2.139529 1.087027 2.245548 22 H 3.519170 3.740734 3.357402 2.182683 1.090503 23 H 2.221163 1.088580 2.195693 3.361853 3.734426 16 17 18 19 20 16 H 0.000000 17 H 1.753807 0.000000 18 H 2.934376 2.352912 0.000000 19 H 2.325918 2.913982 1.756822 0.000000 20 H 3.495869 4.302735 4.932462 4.291328 0.000000 21 H 4.227475 4.946544 4.293085 3.513097 2.521750 22 H 4.167412 4.227352 2.515164 2.488612 4.297615 23 H 2.567290 2.525164 4.183409 4.223596 2.530047 21 22 23 21 H 0.000000 22 H 2.506764 0.000000 23 H 4.306470 4.824221 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.449726 1.172861 -0.207380 2 6 0 0.232409 0.741529 -0.963496 3 6 0 0.244711 -0.754556 -0.928490 4 6 0 1.498821 -1.119944 -0.176417 5 8 0 2.096515 0.041820 0.304071 6 1 0 0.147002 1.245282 -1.924550 7 1 0 0.190744 -1.280381 -1.884832 8 8 0 1.957413 -2.204342 0.052853 9 8 0 1.868466 2.277192 0.004370 10 6 0 -0.980674 -0.761462 1.434651 11 6 0 -1.100442 0.791301 1.437298 12 6 0 -1.321775 1.313590 0.011767 13 6 0 -2.408679 0.590046 -0.684554 14 6 0 -2.327989 -0.753817 -0.671413 15 6 0 -1.144944 -1.330896 0.013710 16 1 0 -1.959518 1.104561 2.042773 17 1 0 -0.219588 1.260773 1.887593 18 1 0 -0.014040 -1.082620 1.838032 19 1 0 -1.750805 -1.211824 2.069065 20 1 0 -3.178095 1.126912 -1.233760 21 1 0 -3.036124 -1.390549 -1.195574 22 1 0 -1.086249 -2.419693 -0.002797 23 1 0 -1.319477 2.398263 -0.080353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418309 0.8754556 0.6616611 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8451633798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721518166 A.U. after 11 cycles Convg = 0.8355D-08 -V/T = 2.0096 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 0.001771484 -0.000623565 -0.000705729 2 6 0.008315868 -0.036070402 -0.025167224 3 6 -0.021765944 -0.026664778 -0.017699319 4 6 -0.000114258 0.000758859 0.000187819 5 8 0.000275344 0.000989546 0.000144301 6 1 -0.001022574 -0.001338223 -0.000302343 7 1 0.001326752 -0.000312917 -0.001482751 8 8 0.000634908 -0.000387174 -0.000105142 9 8 -0.000839171 0.000116865 -0.000212495 10 6 -0.000017509 0.001430931 0.000255144 11 6 -0.000428386 -0.001116598 0.001037448 12 6 -0.007623112 0.038684629 0.025907140 13 6 0.001838293 0.000895609 0.000106977 14 6 -0.001179853 -0.001028987 0.000482598 15 6 0.018010639 0.026201685 0.020272017 16 1 -0.000271071 0.000212916 -0.000158947 17 1 -0.000002579 0.000068600 0.000738139 18 1 -0.000129280 -0.001327997 -0.001981101 19 1 0.000757399 -0.000236284 -0.000674223 20 1 0.000315298 -0.000174748 -0.000524561 21 1 0.000041362 0.000070653 0.000120229 22 1 0.000108088 0.000094136 0.000305415 23 1 -0.000001696 -0.000242755 -0.000543390 ------------------------------------------------------------------- Cartesian Forces: Max 0.038684629 RMS 0.010203166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023734473 RMS 0.003104665 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -1.19D-04 DEPred=-1.47D-04 R= 8.09D-01 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.2613D+00 4.2781D-01 Trust test= 8.09D-01 RLast= 1.43D-01 DXMaxT set to 7.50D-01 ITU= 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00219 0.00623 0.00677 0.00845 0.00942 Eigenvalues --- 0.01185 0.01258 0.01347 0.01555 0.01893 Eigenvalues --- 0.02061 0.02440 0.02524 0.02588 0.02921 Eigenvalues --- 0.03515 0.03737 0.04083 0.04287 0.04715 Eigenvalues --- 0.04770 0.04988 0.05670 0.06242 0.06537 Eigenvalues --- 0.07148 0.07348 0.07908 0.08455 0.09368 Eigenvalues --- 0.10542 0.11318 0.12223 0.12531 0.13842 Eigenvalues --- 0.14698 0.17282 0.18152 0.21172 0.23034 Eigenvalues --- 0.24150 0.24587 0.25912 0.27252 0.28838 Eigenvalues --- 0.30932 0.31669 0.31838 0.32893 0.33646 Eigenvalues --- 0.34349 0.35359 0.35769 0.35877 0.35975 Eigenvalues --- 0.39412 0.41669 0.48552 0.59230 0.92529 Eigenvalues --- 0.992441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.10517100D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.69031 0.98326 -0.47551 -0.05905 -0.13902 Iteration 1 RMS(Cart)= 0.00448445 RMS(Int)= 0.00005823 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00004924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004924 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82804 0.00031 -0.00174 0.00108 -0.00066 2.82738 R2 2.64506 0.00107 0.00045 0.00046 0.00090 2.64596 R3 2.26746 -0.00074 0.00026 -0.00033 -0.00007 2.26739 R4 2.82806 0.00531 -0.00089 -0.00146 -0.00233 2.82573 R5 2.05684 0.00664 0.00151 0.00185 0.00337 2.06021 R6 3.63195 -0.02373 0.00000 0.00000 0.00001 3.63197 R7 2.84836 0.00044 -0.00031 0.00027 -0.00003 2.84833 R8 2.06491 0.00280 0.00015 -0.00328 -0.00310 2.06181 R9 5.03038 -0.00793 -0.00134 0.00667 0.00532 5.03570 R10 3.35449 -0.01719 -0.00001 0.00000 0.00000 3.35449 R11 5.28726 -0.00056 -0.00301 0.02506 0.02200 5.30926 R12 2.63059 0.00143 0.00078 0.00124 0.00202 2.63261 R13 2.26672 -0.00072 0.00010 -0.00010 0.00000 2.26672 R14 4.59452 -0.01126 -0.00003 0.00486 0.00481 4.59933 R15 5.50894 -0.00716 -0.00487 -0.00243 -0.00729 5.50165 R16 4.38770 -0.00943 0.00016 -0.00785 -0.00772 4.37998 R17 2.94302 -0.00359 0.00002 -0.00006 -0.00004 2.94297 R18 2.90939 0.00204 -0.00198 0.00032 -0.00165 2.90773 R19 2.07030 -0.00260 -0.00002 0.00080 0.00071 2.07101 R20 2.06872 0.00011 0.00041 -0.00071 -0.00030 2.06842 R21 2.89931 -0.00084 0.00096 -0.00378 -0.00282 2.89648 R22 2.07246 -0.00011 0.00022 -0.00024 -0.00001 2.07244 R23 2.06929 -0.00024 0.00010 0.00006 0.00015 2.06944 R24 2.79637 0.00118 -0.00058 -0.00123 -0.00182 2.79455 R25 2.05712 0.00003 0.00009 0.00004 0.00013 2.05725 R26 2.54423 -0.00130 -0.00153 0.00026 -0.00129 2.54294 R27 2.05438 0.00003 0.00016 -0.00009 0.00007 2.05445 R28 2.80420 0.00046 -0.00084 0.00063 -0.00022 2.80398 R29 2.05418 -0.00001 0.00008 -0.00010 -0.00002 2.05416 R30 2.06075 -0.00006 0.00011 0.00003 0.00014 2.06089 A1 1.90455 -0.00048 -0.00022 -0.00128 -0.00158 1.90297 A2 2.26308 0.00072 -0.00042 0.00133 0.00095 2.26403 A3 2.11526 -0.00022 0.00065 -0.00005 0.00064 2.11590 A4 1.84380 0.00028 0.00013 0.00170 0.00180 1.84560 A5 1.95686 -0.00097 0.00130 0.00520 0.00651 1.96337 A6 2.07599 -0.00177 0.00235 -0.00377 -0.00142 2.07458 A7 1.83470 -0.00100 0.00095 -0.00065 0.00027 1.83497 A8 2.04901 -0.00139 -0.00126 -0.00026 -0.00157 2.04744 A9 1.59037 -0.00053 0.00066 0.00289 0.00352 1.59390 A10 1.71084 -0.00071 0.00078 0.00342 0.00412 1.71496 A11 1.94028 0.00054 0.00182 0.00136 0.00314 1.94342 A12 1.51019 -0.00215 -0.00167 0.00258 0.00091 1.51110 A13 1.10980 -0.00178 -0.00192 0.00420 0.00232 1.11212 A14 2.42337 0.00362 -0.00006 -0.00507 -0.00515 2.41822 A15 2.50547 0.00274 0.00054 -0.00449 -0.00404 2.50143 A16 1.90409 0.00021 -0.00163 0.00021 -0.00147 1.90262 A17 2.25574 0.00001 0.00094 -0.00020 0.00076 2.25650 A18 2.12276 -0.00022 0.00071 -0.00007 0.00067 2.12343 A19 1.92821 0.00098 0.00040 0.00039 0.00070 1.92891 A20 0.87265 -0.00600 0.00020 -0.00198 -0.00175 0.87090 A21 1.14745 -0.00375 -0.00020 0.00094 0.00074 1.14819 A22 0.82745 -0.00404 -0.00003 0.00306 0.00304 0.83048 A23 1.60513 -0.00220 0.00158 -0.00560 -0.00400 1.60112 A24 0.69312 -0.00359 0.00021 -0.00196 -0.00176 0.69135 A25 2.56693 -0.00125 0.00662 0.00199 0.00850 2.57543 A26 1.94135 -0.00293 0.00179 -0.00302 -0.00127 1.94008 A27 1.93853 -0.00052 0.00095 -0.00135 -0.00046 1.93808 A28 1.93381 0.00254 -0.00374 -0.00473 -0.00831 1.92550 A29 1.90238 0.00118 -0.00144 0.00528 0.00386 1.90625 A30 1.88351 0.00222 0.00669 0.00185 0.00854 1.89205 A31 1.86161 -0.00238 -0.00430 0.00242 -0.00203 1.85958 A32 1.92722 0.00166 -0.00213 0.00260 0.00046 1.92768 A33 1.92407 -0.00041 0.00060 -0.00090 -0.00030 1.92378 A34 1.94582 -0.00058 0.00033 0.00039 0.00072 1.94654 A35 1.87835 0.00008 0.00021 0.00244 0.00267 1.88102 A36 1.93069 -0.00120 0.00155 -0.00480 -0.00327 1.92743 A37 1.85525 0.00041 -0.00048 0.00023 -0.00024 1.85500 A38 2.26955 0.00457 0.00256 0.00061 0.00315 2.27269 A39 1.53011 -0.00220 0.00010 0.00388 0.00393 1.53404 A40 1.95706 -0.00134 0.00092 0.00060 0.00152 1.95857 A41 2.00151 -0.00080 -0.00048 -0.00051 -0.00101 2.00050 A42 2.03636 -0.00042 -0.00143 -0.00206 -0.00349 2.03287 A43 1.74768 0.00091 0.00259 -0.00285 -0.00027 1.74741 A44 1.86982 -0.00083 0.00295 0.00094 0.00388 1.87369 A45 2.02577 -0.00239 0.00089 -0.00016 0.00071 2.02648 A46 2.11309 0.00198 -0.00040 0.00000 -0.00041 2.11268 A47 2.14156 0.00030 0.00011 0.00019 0.00030 2.14186 A48 2.02691 0.00001 -0.00053 -0.00084 -0.00140 2.02550 A49 2.14233 -0.00012 0.00047 0.00063 0.00108 2.14341 A50 2.11087 0.00011 -0.00007 0.00034 0.00027 2.11113 A51 2.32573 0.00399 0.00027 0.00412 0.00439 2.33012 A52 1.64350 -0.00113 -0.00263 -0.00214 -0.00478 1.63872 A53 1.54918 -0.00075 -0.00427 -0.00077 -0.00506 1.54412 A54 1.94695 -0.00080 0.00094 -0.00055 0.00040 1.94735 A55 1.95790 -0.00089 0.00465 -0.00056 0.00410 1.96201 A56 2.00888 -0.00025 -0.00056 -0.00004 -0.00064 2.00824 D1 -0.05440 -0.00003 -0.00113 0.00630 0.00517 -0.04923 D2 -2.34114 0.00275 -0.00524 0.00610 0.00083 -2.34031 D3 3.11325 -0.00085 -0.00117 0.00604 0.00488 3.11813 D4 0.82650 0.00193 -0.00528 0.00584 0.00055 0.82705 D5 0.11953 0.00009 0.00362 -0.00526 -0.00163 0.11790 D6 -3.04551 0.00084 0.00365 -0.00501 -0.00137 -3.04688 D7 -0.02425 0.00002 -0.00153 -0.00491 -0.00643 -0.03068 D8 -2.19113 0.00107 -0.00365 -0.00600 -0.00971 -2.20085 D9 1.48905 -0.00235 -0.00309 -0.00145 -0.00454 1.48452 D10 1.10509 -0.00201 -0.00332 0.00022 -0.00306 1.10203 D11 2.19218 -0.00242 0.00220 0.00089 0.00308 2.19527 D12 0.02530 -0.00137 0.00008 -0.00020 -0.00020 0.02510 D13 -2.57770 -0.00479 0.00064 0.00435 0.00498 -2.57272 D14 -2.96167 -0.00445 0.00041 0.00602 0.00645 -2.95521 D15 -2.04328 -0.00015 0.00293 0.00104 0.00391 -2.03937 D16 -2.58621 -0.00172 0.00197 0.00277 0.00472 -2.58149 D17 2.07786 0.00188 -0.00053 -0.00304 -0.00359 2.07427 D18 1.53492 0.00031 -0.00149 -0.00130 -0.00278 1.53215 D19 0.09606 -0.00002 0.00366 0.00204 0.00568 0.10174 D20 -3.08295 -0.00004 0.00434 0.00018 0.00450 -3.07845 D21 2.33030 -0.00211 0.00374 0.00214 0.00594 2.33624 D22 -0.84871 -0.00214 0.00441 0.00029 0.00476 -0.84395 D23 -1.47865 0.00106 0.00349 -0.00169 0.00179 -1.47686 D24 1.62552 0.00103 0.00417 -0.00355 0.00061 1.62613 D25 -1.50197 0.00077 0.00375 -0.00327 0.00049 -1.50148 D26 1.60220 0.00074 0.00443 -0.00512 -0.00069 1.60151 D27 -2.13151 -0.00153 -0.00055 0.00075 0.00027 -2.13124 D28 2.03893 0.00045 -0.00216 0.00068 -0.00153 2.03740 D29 0.11650 0.00043 -0.00170 -0.00143 -0.00307 0.11343 D30 0.75048 0.00271 -0.00166 -0.00811 -0.00941 0.74107 D31 0.04951 -0.00002 0.00056 -0.00402 -0.00343 0.04608 D32 2.17391 0.00054 0.00124 -0.00002 0.00124 2.17514 D33 2.40513 -0.00071 0.00574 -0.02475 -0.01911 2.38602 D34 1.88353 -0.00100 0.00147 -0.00482 -0.00336 1.88017 D35 -2.27526 -0.00044 0.00215 -0.00082 0.00131 -2.27395 D36 -2.04404 -0.00169 0.00665 -0.02555 -0.01904 -2.06308 D37 -2.32778 -0.00085 0.00214 -0.00215 -0.00001 -2.32779 D38 -0.20338 -0.00029 0.00282 0.00185 0.00466 -0.19872 D39 0.02784 -0.00153 0.00732 -0.02289 -0.01568 0.01215 D40 -0.13555 -0.00015 -0.00456 0.00188 -0.00263 -0.13818 D41 3.04008 -0.00014 -0.00518 0.00357 -0.00157 3.03851 D42 0.19150 -0.00026 0.00260 -0.00793 -0.00536 0.18614 D43 2.29930 -0.00140 0.00313 -0.00467 -0.00155 2.29776 D44 -1.10511 -0.00185 0.00197 -0.00723 -0.00525 -1.11036 D45 2.92646 -0.00229 -0.00097 -0.00636 -0.00732 2.91915 D46 -0.18260 -0.00018 0.00235 0.00025 0.00274 -0.17986 D47 1.99988 0.00019 0.00096 -0.00010 0.00089 2.00078 D48 -2.27481 -0.00012 -0.00004 -0.00022 -0.00011 -2.27492 D49 0.60324 -0.00298 -0.00199 0.00466 0.00264 0.60588 D50 2.67650 -0.00210 -0.00269 0.00873 0.00605 2.68255 D51 -1.55044 -0.00221 -0.00269 0.00869 0.00601 -1.54444 D52 -0.01927 0.00119 -0.00238 0.00897 0.00659 -0.01269 D53 2.05398 0.00207 -0.00308 0.01305 0.01000 2.06398 D54 -2.17296 0.00195 -0.00308 0.01300 0.00995 -2.16301 D55 2.10300 0.00030 -0.00235 0.01269 0.01032 2.11332 D56 -2.10693 0.00118 -0.00305 0.01677 0.01373 -2.09320 D57 -0.05069 0.00107 -0.00305 0.01672 0.01369 -0.03700 D58 -2.11439 -0.00136 -0.00949 0.01180 0.00221 -2.11217 D59 -0.04113 -0.00048 -0.01018 0.01588 0.00562 -0.03550 D60 2.01512 -0.00060 -0.01019 0.01583 0.00558 2.02069 D61 0.08599 0.00039 -0.00108 0.00008 -0.00108 0.08491 D62 -1.98414 -0.00052 0.00181 0.00042 0.00221 -1.98193 D63 2.01597 0.00131 -0.00232 0.00146 -0.00086 2.01511 D64 1.23422 -0.00274 -0.00058 -0.00760 -0.00827 1.22594 D65 -0.83592 -0.00365 0.00231 -0.00726 -0.00498 -0.84090 D66 -3.11899 -0.00182 -0.00182 -0.00622 -0.00805 -3.12704 D67 -0.90899 -0.00096 -0.00193 -0.00752 -0.00950 -0.91849 D68 -2.97913 -0.00187 0.00096 -0.00718 -0.00621 -2.98534 D69 1.02099 -0.00004 -0.00318 -0.00614 -0.00928 1.01171 D70 -2.92431 0.00004 0.00034 -0.01412 -0.01376 -2.93808 D71 1.28874 -0.00087 0.00323 -0.01378 -0.01047 1.27827 D72 -0.99433 0.00096 -0.00090 -0.01274 -0.01354 -1.00787 D73 -1.13902 -0.00092 0.00024 -0.00244 -0.00218 -1.14120 D74 0.86473 0.00267 0.00040 -0.00522 -0.00479 0.85993 D75 -3.04355 -0.00029 -0.00131 -0.00827 -0.00956 -3.05311 D76 3.04328 -0.00144 0.00064 -0.00438 -0.00374 3.03953 D77 -1.23616 0.00215 0.00080 -0.00716 -0.00636 -1.24252 D78 1.13875 -0.00081 -0.00091 -0.01021 -0.01113 1.12762 D79 1.02342 -0.00134 0.00026 -0.00348 -0.00323 1.02019 D80 3.02716 0.00225 0.00042 -0.00626 -0.00584 3.02132 D81 -0.88111 -0.00070 -0.00129 -0.00931 -0.01061 -0.89172 D82 -0.89104 -0.00338 0.00136 -0.00168 -0.00032 -0.89136 D83 2.32831 -0.00181 -0.00730 -0.00210 -0.00941 2.31890 D84 3.03364 -0.00017 0.00263 0.00067 0.00331 3.03696 D85 -0.03019 0.00140 -0.00604 0.00025 -0.00577 -0.03596 D86 0.97952 0.00015 0.00088 0.00587 0.00676 0.98627 D87 -2.07843 0.00028 0.00330 0.00419 0.00750 -2.07093 D88 -0.02240 0.00149 -0.00189 0.00443 0.00255 -0.01985 D89 -3.08034 0.00163 0.00054 0.00275 0.00330 -3.07704 D90 3.04004 -0.00003 0.00691 0.00485 0.01177 3.05181 D91 -0.01790 0.00011 0.00934 0.00317 0.01252 -0.00538 D92 -1.54040 -0.00091 0.00070 -0.00314 -0.00244 -1.54284 D93 0.90529 0.00270 -0.00028 0.00007 -0.00020 0.90509 D94 -3.12138 0.00047 0.00669 -0.00128 0.00544 -3.11593 D95 1.51917 -0.00106 -0.00165 -0.00148 -0.00313 1.51604 D96 -2.31833 0.00256 -0.00263 0.00173 -0.00088 -2.31921 D97 -0.06181 0.00032 0.00435 0.00038 0.00476 -0.05705 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.019148 0.001800 NO RMS Displacement 0.004492 0.001200 NO Predicted change in Energy=-8.760726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419040 1.205730 0.163346 2 6 0 0.816449 0.050732 0.899168 3 6 0 -0.653957 0.319206 0.941495 4 6 0 -0.830500 1.651816 0.259692 5 8 0 0.394901 2.060603 -0.261908 6 1 0 1.338475 -0.168342 1.830871 7 1 0 -1.137206 0.306350 1.919616 8 8 0 -1.827502 2.301288 0.108137 9 8 0 2.568206 1.435319 -0.094238 10 6 0 -0.985824 -0.776163 -1.464970 11 6 0 0.522520 -1.153544 -1.553495 12 6 0 1.062977 -1.527973 -0.168923 13 6 0 0.196516 -2.505797 0.523892 14 6 0 -1.111658 -2.196920 0.587832 15 6 0 -1.506442 -0.903413 -0.022617 16 1 0 0.658492 -2.020248 -2.211571 17 1 0 1.115016 -0.341767 -1.988483 18 1 0 -1.157373 0.245821 -1.821601 19 1 0 -1.580591 -1.434103 -2.106401 20 1 0 0.617035 -3.384765 1.006089 21 1 0 -1.835632 -2.807582 1.121273 22 1 0 -2.565704 -0.657584 0.060356 23 1 0 2.134009 -1.720393 -0.136954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496186 0.000000 3 C 2.385111 1.495314 0.000000 4 C 2.295366 2.384290 1.507273 0.000000 5 O 1.400182 2.359106 2.362360 1.393119 0.000000 6 H 2.162223 1.090218 2.235727 3.238214 3.199727 7 H 3.229204 2.218878 1.091061 2.158632 3.191206 8 O 3.426854 3.561069 2.449560 1.199498 2.265819 9 O 1.199852 2.443889 3.563816 3.423937 2.267675 10 C 3.516060 3.085627 2.664778 2.982225 3.376537 11 C 3.052453 2.748133 3.126990 3.603937 3.466299 12 C 2.776745 1.921953 2.755533 3.725591 3.651418 13 C 3.924282 2.657252 2.979654 4.290723 4.637763 14 C 4.261766 2.977661 2.581755 3.872918 4.595463 15 C 3.611303 2.675052 1.775117 2.658155 3.529555 16 H 4.077450 3.740402 4.139734 4.669935 4.530344 17 H 2.667873 2.929458 3.485817 3.579623 3.044833 18 H 3.391068 3.366989 2.809540 2.532874 2.852303 19 H 4.595459 4.121162 3.636263 3.960293 4.417883 20 H 4.735618 3.442940 3.916503 5.293356 5.595462 21 H 5.255205 3.905486 3.347458 4.651756 5.530614 22 H 4.400083 3.555879 2.320625 2.895513 4.032068 23 H 3.027136 2.438523 3.618808 4.507486 4.163657 6 7 8 9 10 6 H 0.000000 7 H 2.522340 0.000000 8 O 4.369244 2.781681 0.000000 9 O 2.791060 4.365805 4.484763 0.000000 10 C 4.078527 3.556708 3.557217 4.404621 0.000000 11 C 3.618057 4.116853 4.496609 3.607835 1.557355 12 C 2.433859 3.545073 4.805713 3.324514 2.538216 13 C 2.911350 3.411016 5.232358 4.641055 2.888795 14 C 3.415176 2.835606 4.580002 5.215341 2.499676 15 C 3.474090 2.317786 3.223397 4.698676 1.538707 16 H 4.498141 5.069940 5.498808 4.480073 2.192928 17 H 3.829814 4.556950 4.476602 2.976233 2.208233 18 H 4.443123 3.741761 2.897914 4.275351 1.095931 19 H 5.062134 4.408466 4.349516 5.430920 1.094562 20 H 3.397958 4.187627 6.254061 5.315168 3.934475 21 H 4.188564 3.289638 5.208365 6.234859 3.396688 22 H 4.314707 2.535079 3.049943 5.546276 2.199250 23 H 2.629462 4.363257 5.650447 3.185729 3.519738 11 12 13 14 15 11 C 0.000000 12 C 1.532752 0.000000 13 C 2.500081 1.478813 0.000000 14 C 2.888677 2.397751 1.345665 0.000000 15 C 2.553985 2.648282 2.401328 1.483800 0.000000 16 H 1.096689 2.139708 2.816369 3.316821 3.275023 17 H 1.095102 2.172692 3.440740 3.877766 3.324472 18 H 2.202758 3.287498 3.860797 3.431391 2.163084 19 H 2.192599 3.278884 3.350385 2.839133 2.151577 20 H 3.396874 2.242141 1.087168 2.138760 3.424106 21 H 3.930789 3.421102 2.139524 1.087017 2.245598 22 H 3.519605 3.738646 3.355685 2.182209 1.090574 23 H 2.219189 1.088649 2.192591 3.359576 3.732749 16 17 18 19 20 16 H 0.000000 17 H 1.753705 0.000000 18 H 2.929933 2.353053 0.000000 19 H 2.316920 2.910909 1.755667 0.000000 20 H 3.495277 4.298289 4.932090 4.280448 0.000000 21 H 4.236555 4.945417 4.294626 3.517012 2.522297 22 H 4.173002 4.224355 2.518194 2.503650 4.296715 23 H 2.563415 2.523314 4.187747 4.214135 2.525450 21 22 23 21 H 0.000000 22 H 2.506201 0.000000 23 H 4.303855 4.822427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.447360 1.173648 -0.207889 2 6 0 0.234145 0.739343 -0.968191 3 6 0 0.243694 -0.755403 -0.928100 4 6 0 1.497967 -1.120944 -0.176402 5 8 0 2.093709 0.042577 0.305356 6 1 0 0.145337 1.239391 -1.932887 7 1 0 0.184390 -1.282128 -1.881755 8 8 0 1.957452 -2.204990 0.052754 9 8 0 1.863634 2.278543 0.005574 10 6 0 -0.984337 -0.761394 1.436842 11 6 0 -1.096208 0.791938 1.435895 12 6 0 -1.317274 1.312012 0.011121 13 6 0 -2.403794 0.590049 -0.685393 14 6 0 -2.325390 -0.753270 -0.672635 15 6 0 -1.144884 -1.330648 0.016352 16 1 0 -1.950575 1.110881 2.045040 17 1 0 -0.210912 1.258872 1.880272 18 1 0 -0.022347 -1.086407 1.849160 19 1 0 -1.759996 -1.198008 2.073856 20 1 0 -3.176856 1.128446 -1.228015 21 1 0 -3.031930 -1.389522 -1.199502 22 1 0 -1.084408 -2.419341 -0.004650 23 1 0 -1.318733 2.396790 -0.080592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408706 0.8769644 0.6626577 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0700732687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721595337 A.U. after 10 cycles Convg = 0.3798D-08 -V/T = 2.0096 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 0.001305304 -0.000056908 0.000024585 2 6 0.009204494 -0.037009119 -0.025103743 3 6 -0.021828634 -0.025989266 -0.018629901 4 6 0.000378837 0.000697401 0.000162086 5 8 0.000054118 0.000996532 0.000086514 6 1 -0.001273433 -0.000882637 -0.001569671 7 1 0.000783985 -0.000007507 -0.000609973 8 8 0.000888887 -0.000440116 -0.000151758 9 8 -0.000933780 0.000111630 -0.000286344 10 6 0.000719739 0.001721890 -0.000694160 11 6 -0.000149855 -0.000189149 0.000864998 12 6 -0.006765386 0.037693052 0.026473782 13 6 0.001916010 -0.000306150 -0.000107619 14 6 -0.001722528 -0.001036600 0.000338288 15 6 0.017454757 0.026068207 0.020825461 16 1 -0.000187665 0.000133393 0.000048682 17 1 -0.000131956 0.000022939 0.000464605 18 1 -0.000092558 -0.001357580 -0.001467686 19 1 -0.000157367 -0.000276738 0.000052879 20 1 0.000354191 0.000058537 -0.000129532 21 1 0.000020221 -0.000032560 -0.000034461 22 1 0.000087121 -0.000031818 -0.000088357 23 1 0.000075498 0.000112567 -0.000468674 ------------------------------------------------------------------- Cartesian Forces: Max 0.037693052 RMS 0.010213386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023555512 RMS 0.003076117 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 DE= -7.72D-05 DEPred=-8.76D-05 R= 8.81D-01 SS= 1.41D+00 RLast= 7.62D-02 DXNew= 1.2613D+00 2.2848D-01 Trust test= 8.81D-01 RLast= 7.62D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00222 0.00662 0.00707 0.00766 0.00959 Eigenvalues --- 0.01173 0.01310 0.01317 0.01467 0.01884 Eigenvalues --- 0.02076 0.02437 0.02452 0.02682 0.03346 Eigenvalues --- 0.03726 0.03864 0.04164 0.04299 0.04710 Eigenvalues --- 0.05018 0.05211 0.05792 0.06237 0.06590 Eigenvalues --- 0.07148 0.07339 0.07969 0.08719 0.09294 Eigenvalues --- 0.10464 0.11315 0.12198 0.12508 0.13924 Eigenvalues --- 0.14858 0.17066 0.18342 0.21463 0.23051 Eigenvalues --- 0.24187 0.24697 0.25717 0.27228 0.28819 Eigenvalues --- 0.30917 0.31491 0.31684 0.32727 0.33677 Eigenvalues --- 0.34755 0.35354 0.35777 0.35918 0.35975 Eigenvalues --- 0.38297 0.41617 0.48667 0.63381 0.92614 Eigenvalues --- 0.998751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.71174015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38557 -0.15932 -0.34488 0.05607 0.06255 Iteration 1 RMS(Cart)= 0.00738272 RMS(Int)= 0.00005955 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004018 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82738 0.00034 -0.00036 -0.00040 -0.00075 2.82663 R2 2.64596 0.00089 0.00002 0.00017 0.00017 2.64613 R3 2.26739 -0.00082 0.00004 -0.00018 -0.00015 2.26724 R4 2.82573 0.00576 -0.00101 0.00140 0.00040 2.82613 R5 2.06021 0.00590 0.00143 -0.00222 -0.00082 2.05939 R6 3.63197 -0.02356 0.00000 0.00000 -0.00001 3.63195 R7 2.84833 0.00035 0.00080 0.00057 0.00138 2.84971 R8 2.06181 0.00359 -0.00146 0.00009 -0.00133 2.06048 R9 5.03570 -0.00806 0.00488 0.00085 0.00573 5.04143 R10 3.35449 -0.01700 0.00000 0.00000 0.00000 3.35449 R11 5.30926 -0.00089 0.01863 0.01393 0.03258 5.34184 R12 2.63261 0.00097 0.00039 0.00000 0.00037 2.63298 R13 2.26672 -0.00095 -0.00004 0.00013 0.00009 2.26681 R14 4.59933 -0.01184 0.00357 -0.00605 -0.00243 4.59690 R15 5.50165 -0.00683 -0.00454 -0.01301 -0.01756 5.48409 R16 4.37998 -0.00907 -0.00804 -0.00233 -0.01041 4.36957 R17 2.94297 -0.00308 0.00013 -0.00118 -0.00102 2.94195 R18 2.90773 0.00234 -0.00069 -0.00076 -0.00144 2.90629 R19 2.07101 -0.00258 0.00114 0.00109 0.00219 2.07320 R20 2.06842 0.00022 -0.00032 0.00033 0.00002 2.06844 R21 2.89648 -0.00028 -0.00109 0.00018 -0.00090 2.89558 R22 2.07244 -0.00016 0.00001 -0.00013 -0.00012 2.07232 R23 2.06944 -0.00023 0.00011 -0.00011 0.00001 2.06945 R24 2.79455 0.00168 -0.00053 0.00055 0.00002 2.79457 R25 2.05725 0.00004 0.00000 0.00004 0.00004 2.05729 R26 2.54294 -0.00050 -0.00039 0.00102 0.00061 2.54355 R27 2.05445 0.00003 -0.00002 0.00007 0.00005 2.05450 R28 2.80398 0.00080 -0.00027 0.00291 0.00265 2.80662 R29 2.05416 -0.00001 0.00002 -0.00001 0.00001 2.05417 R30 2.06089 -0.00010 0.00005 0.00009 0.00015 2.06103 A1 1.90297 -0.00021 -0.00054 -0.00026 -0.00080 1.90217 A2 2.26403 0.00065 0.00020 0.00139 0.00158 2.26561 A3 2.11590 -0.00042 0.00032 -0.00123 -0.00092 2.11498 A4 1.84560 -0.00004 0.00093 0.00094 0.00187 1.84748 A5 1.96337 -0.00103 0.00182 0.00040 0.00222 1.96559 A6 2.07458 -0.00162 -0.00109 -0.00332 -0.00439 2.07018 A7 1.83497 -0.00109 -0.00051 -0.00095 -0.00149 1.83348 A8 2.04744 -0.00127 0.00245 -0.00612 -0.00371 2.04373 A9 1.59390 -0.00055 0.00119 0.00149 0.00270 1.59660 A10 1.71496 -0.00071 0.00220 0.00321 0.00539 1.72036 A11 1.94342 0.00052 0.00272 0.00229 0.00505 1.94847 A12 1.51110 -0.00206 0.00007 0.00706 0.00714 1.51825 A13 1.11212 -0.00170 0.00120 0.00791 0.00919 1.12132 A14 2.41822 0.00352 -0.00600 -0.00129 -0.00734 2.41088 A15 2.50143 0.00263 -0.00601 0.00112 -0.00501 2.49642 A16 1.90262 0.00046 -0.00030 0.00085 0.00056 1.90317 A17 2.25650 0.00002 0.00000 0.00015 0.00014 2.25664 A18 2.12343 -0.00048 0.00026 -0.00085 -0.00059 2.12284 A19 1.92891 0.00087 -0.00003 0.00071 0.00067 1.92958 A20 0.87090 -0.00572 -0.00143 0.00244 0.00099 0.87189 A21 1.14819 -0.00358 -0.00024 0.00637 0.00611 1.15430 A22 0.83048 -0.00401 0.00341 0.00105 0.00449 0.83498 A23 1.60112 -0.00215 -0.00250 -0.00114 -0.00367 1.59745 A24 0.69135 -0.00345 -0.00153 -0.00034 -0.00187 0.68949 A25 2.57543 -0.00182 -0.00261 -0.00240 -0.00512 2.57031 A26 1.94008 -0.00279 -0.00047 0.00112 0.00057 1.94065 A27 1.93808 -0.00056 0.00002 0.00027 0.00030 1.93838 A28 1.92550 0.00297 -0.00040 0.00077 0.00024 1.92574 A29 1.90625 0.00116 0.00295 0.00308 0.00605 1.91230 A30 1.89205 0.00154 -0.00228 -0.00265 -0.00485 1.88720 A31 1.85958 -0.00224 0.00018 -0.00279 -0.00253 1.85705 A32 1.92768 0.00171 0.00047 0.00029 0.00075 1.92844 A33 1.92378 -0.00027 0.00008 0.00041 0.00049 1.92427 A34 1.94654 -0.00077 0.00030 -0.00079 -0.00049 1.94605 A35 1.88102 -0.00020 0.00047 0.00111 0.00158 1.88260 A36 1.92743 -0.00093 -0.00109 -0.00084 -0.00192 1.92551 A37 1.85500 0.00041 -0.00026 -0.00012 -0.00038 1.85462 A38 2.27269 0.00420 0.00064 0.00185 0.00247 2.27516 A39 1.53404 -0.00218 0.00154 0.00456 0.00612 1.54016 A40 1.95857 -0.00150 0.00138 -0.00092 0.00045 1.95902 A41 2.00050 -0.00071 -0.00006 -0.00177 -0.00182 1.99868 A42 2.03287 -0.00021 -0.00092 0.00078 -0.00014 2.03273 A43 1.74741 0.00084 -0.00092 -0.00217 -0.00311 1.74430 A44 1.87369 -0.00069 -0.00035 0.00119 0.00087 1.87457 A45 2.02648 -0.00238 0.00016 -0.00013 0.00002 2.02650 A46 2.11268 0.00192 0.00001 -0.00045 -0.00043 2.11225 A47 2.14186 0.00035 -0.00013 0.00066 0.00057 2.14243 A48 2.02550 0.00005 -0.00012 0.00007 -0.00006 2.02545 A49 2.14341 -0.00015 0.00012 -0.00010 0.00003 2.14344 A50 2.11113 0.00008 0.00002 -0.00002 0.00001 2.11114 A51 2.33012 0.00391 0.00410 0.00180 0.00591 2.33602 A52 1.63872 -0.00094 -0.00255 -0.00071 -0.00328 1.63544 A53 1.54412 -0.00063 -0.00189 -0.00125 -0.00313 1.54099 A54 1.94735 -0.00094 -0.00029 -0.00314 -0.00341 1.94394 A55 1.96201 -0.00104 0.00022 0.00394 0.00415 1.96616 A56 2.00824 -0.00008 0.00020 -0.00089 -0.00070 2.00754 D1 -0.04923 -0.00021 -0.00053 0.00167 0.00113 -0.04810 D2 -2.34031 0.00271 -0.00117 0.00497 0.00375 -2.33656 D3 3.11813 -0.00086 0.00068 0.00602 0.00671 3.12485 D4 0.82705 0.00206 0.00004 0.00932 0.00933 0.83639 D5 0.11790 0.00023 0.00244 -0.00690 -0.00447 0.11343 D6 -3.04688 0.00083 0.00135 -0.01078 -0.00944 -3.05632 D7 -0.03068 0.00018 -0.00137 0.00368 0.00232 -0.02836 D8 -2.20085 0.00124 -0.00615 0.00559 -0.00060 -2.20145 D9 1.48452 -0.00212 -0.00097 0.01140 0.01043 1.49494 D10 1.10203 -0.00178 0.00037 0.01259 0.01302 1.11505 D11 2.19527 -0.00254 0.00115 0.00251 0.00367 2.19893 D12 0.02510 -0.00148 -0.00363 0.00442 0.00075 0.02585 D13 -2.57272 -0.00484 0.00156 0.01022 0.01178 -2.56095 D14 -2.95521 -0.00450 0.00289 0.01142 0.01437 -2.94084 D15 -2.03937 -0.00041 0.00231 -0.00556 -0.00326 -2.04263 D16 -2.58149 -0.00205 0.00218 -0.00348 -0.00127 -2.58276 D17 2.07427 0.00204 0.00021 -0.00438 -0.00420 2.07007 D18 1.53215 0.00041 0.00007 -0.00230 -0.00222 1.52993 D19 0.10174 -0.00009 0.00286 -0.00792 -0.00507 0.09667 D20 -3.07845 -0.00007 0.00189 -0.00346 -0.00158 -3.08003 D21 2.33624 -0.00211 0.00731 -0.01477 -0.00750 2.32874 D22 -0.84395 -0.00209 0.00634 -0.01031 -0.00401 -0.84796 D23 -1.47686 0.00098 0.00156 -0.01143 -0.00987 -1.48674 D24 1.62613 0.00100 0.00060 -0.00697 -0.00638 1.61975 D25 -1.50148 0.00063 -0.00024 -0.01407 -0.01425 -1.51573 D26 1.60151 0.00065 -0.00121 -0.00961 -0.01076 1.59075 D27 -2.13124 -0.00149 0.00135 0.00458 0.00593 -2.12531 D28 2.03740 0.00053 -0.00204 0.00864 0.00658 2.04398 D29 0.11343 0.00045 -0.00085 -0.00557 -0.00637 0.10706 D30 0.74107 0.00263 -0.00765 -0.00758 -0.01498 0.72609 D31 0.04608 -0.00013 -0.00346 -0.00505 -0.00852 0.03755 D32 2.17514 0.00056 0.00029 -0.00128 -0.00099 2.17415 D33 2.38602 -0.00052 -0.01447 -0.00946 -0.02380 2.36221 D34 1.88017 -0.00121 -0.00403 -0.00603 -0.01008 1.87009 D35 -2.27395 -0.00052 -0.00028 -0.00225 -0.00255 -2.27650 D36 -2.06308 -0.00160 -0.01505 -0.01043 -0.02536 -2.08844 D37 -2.32779 -0.00102 -0.00293 0.00586 0.00287 -2.32492 D38 -0.19872 -0.00032 0.00082 0.00963 0.01040 -0.18832 D39 0.01215 -0.00140 -0.01395 0.00145 -0.01241 -0.00026 D40 -0.13818 -0.00020 -0.00336 0.00926 0.00591 -0.13227 D41 3.03851 -0.00022 -0.00247 0.00518 0.00272 3.04123 D42 0.18614 -0.00023 -0.00267 -0.01208 -0.01478 0.17137 D43 2.29776 -0.00137 -0.00095 -0.00928 -0.01021 2.28755 D44 -1.11036 -0.00164 -0.00273 -0.00615 -0.00889 -1.11925 D45 2.91915 -0.00217 -0.00197 -0.00631 -0.00827 2.91088 D46 -0.17986 -0.00023 -0.00078 0.00824 0.00748 -0.17238 D47 2.00078 0.00008 -0.00125 0.00382 0.00255 2.00332 D48 -2.27492 -0.00005 -0.00119 0.00285 0.00165 -2.27327 D49 0.60588 -0.00283 0.00291 0.00332 0.00621 0.61209 D50 2.68255 -0.00217 0.00385 0.00513 0.00895 2.69150 D51 -1.54444 -0.00232 0.00376 0.00475 0.00848 -1.53595 D52 -0.01269 0.00121 0.00603 0.00498 0.01101 -0.00167 D53 2.06398 0.00187 0.00696 0.00679 0.01376 2.07774 D54 -2.16301 0.00173 0.00687 0.00641 0.01329 -2.14972 D55 2.11332 0.00037 0.00947 0.00988 0.01936 2.13268 D56 -2.09320 0.00103 0.01041 0.01169 0.02210 -2.07110 D57 -0.03700 0.00089 0.01032 0.01131 0.02163 -0.01537 D58 -2.11217 -0.00088 0.00947 0.00707 0.01657 -2.09560 D59 -0.03550 -0.00022 0.01040 0.00888 0.01931 -0.01619 D60 2.02069 -0.00036 0.01032 0.00850 0.01884 2.03954 D61 0.08491 0.00044 0.00063 -0.00375 -0.00313 0.08178 D62 -1.98193 -0.00054 0.00136 -0.00025 0.00115 -1.98079 D63 2.01511 0.00134 0.00115 0.00031 0.00151 2.01662 D64 1.22594 -0.00272 -0.00474 -0.00787 -0.01264 1.21330 D65 -0.84090 -0.00369 -0.00401 -0.00437 -0.00837 -0.84927 D66 -3.12704 -0.00182 -0.00422 -0.00382 -0.00801 -3.13505 D67 -0.91849 -0.00095 -0.00646 -0.01107 -0.01759 -0.93608 D68 -2.98534 -0.00193 -0.00574 -0.00757 -0.01331 -2.99865 D69 1.01171 -0.00005 -0.00594 -0.00702 -0.01295 0.99876 D70 -2.93808 0.00024 -0.00704 -0.00796 -0.01516 -2.95324 D71 1.27827 -0.00073 -0.00632 -0.00446 -0.01089 1.26738 D72 -1.00787 0.00114 -0.00652 -0.00390 -0.01053 -1.01840 D73 -1.14120 -0.00087 -0.00198 0.00296 0.00098 -1.14022 D74 0.85993 0.00260 -0.00483 -0.00193 -0.00676 0.85318 D75 -3.05311 -0.00009 -0.00482 -0.00359 -0.00840 -3.06151 D76 3.03953 -0.00143 -0.00266 0.00160 -0.00105 3.03848 D77 -1.24252 0.00204 -0.00550 -0.00329 -0.00879 -1.25131 D78 1.12762 -0.00065 -0.00549 -0.00496 -0.01044 1.11718 D79 1.02019 -0.00131 -0.00203 0.00157 -0.00046 1.01973 D80 3.02132 0.00217 -0.00488 -0.00332 -0.00820 3.01312 D81 -0.89172 -0.00052 -0.00487 -0.00499 -0.00985 -0.90157 D82 -0.89136 -0.00329 0.00071 -0.00125 -0.00052 -0.89188 D83 2.31890 -0.00152 -0.00056 -0.00249 -0.00304 2.31586 D84 3.03696 -0.00029 0.00027 0.00167 0.00195 3.03891 D85 -0.03596 0.00148 -0.00100 0.00043 -0.00057 -0.03653 D86 0.98627 -0.00028 0.00402 0.00251 0.00654 0.99281 D87 -2.07093 -0.00009 0.00366 0.00310 0.00677 -2.06415 D88 -0.01985 0.00144 0.00147 0.00143 0.00291 -0.01694 D89 -3.07704 0.00163 0.00112 0.00202 0.00314 -3.07390 D90 3.05181 -0.00030 0.00278 0.00265 0.00543 3.05724 D91 -0.00538 -0.00010 0.00243 0.00324 0.00567 0.00028 D92 -1.54284 -0.00085 -0.00322 0.00084 -0.00238 -1.54522 D93 0.90509 0.00273 -0.00016 0.00072 0.00056 0.90566 D94 -3.11593 0.00029 0.00005 0.00261 0.00266 -3.11328 D95 1.51604 -0.00105 -0.00287 0.00025 -0.00261 1.51343 D96 -2.31921 0.00253 0.00019 0.00014 0.00033 -2.31888 D97 -0.05705 0.00009 0.00040 0.00202 0.00243 -0.05463 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.040210 0.001800 NO RMS Displacement 0.007388 0.001200 NO Predicted change in Energy=-6.521782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425080 1.207848 0.173023 2 6 0 0.815455 0.051079 0.899400 3 6 0 -0.654911 0.321590 0.937410 4 6 0 -0.824962 1.657509 0.258826 5 8 0 0.404980 2.068372 -0.250842 6 1 0 1.328872 -0.174772 1.833757 7 1 0 -1.138317 0.302532 1.914569 8 8 0 -1.819709 2.309692 0.103769 9 8 0 2.575043 1.433755 -0.083896 10 6 0 -0.990540 -0.784315 -1.467074 11 6 0 0.519787 -1.151529 -1.555040 12 6 0 1.062330 -1.525527 -0.171695 13 6 0 0.197834 -2.503814 0.522937 14 6 0 -1.110668 -2.195516 0.589746 15 6 0 -1.508304 -0.902719 -0.023756 16 1 0 0.662812 -2.014075 -2.216966 17 1 0 1.107247 -0.333779 -1.985655 18 1 0 -1.171726 0.231319 -1.840259 19 1 0 -1.582528 -1.455381 -2.097396 20 1 0 0.620017 -3.383703 1.002054 21 1 0 -1.832726 -2.805028 1.127095 22 1 0 -2.567201 -0.656694 0.064168 23 1 0 2.133379 -1.718572 -0.143571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495788 0.000000 3 C 2.386651 1.495526 0.000000 4 C 2.296137 2.383678 1.508003 0.000000 5 O 1.400274 2.358181 2.363590 1.393315 0.000000 6 H 2.163083 1.089784 2.232758 3.236767 3.198566 7 H 3.228557 2.216083 1.090360 2.162323 3.192015 8 O 3.427465 3.560682 2.450360 1.199545 2.265663 9 O 1.199773 2.444343 3.565471 3.424552 2.267109 10 C 3.534665 3.091877 2.667811 2.994771 3.400665 11 C 3.061441 2.749174 3.124468 3.604047 3.475899 12 C 2.778806 1.921946 2.755154 3.725445 3.654379 13 C 3.924922 2.655307 2.980246 4.293306 4.641824 14 C 4.264571 2.975404 2.581552 3.877749 4.602665 15 C 3.619110 2.676154 1.775120 2.664878 3.541130 16 H 4.083368 3.741643 4.140267 4.671568 4.538557 17 H 2.671615 2.925201 3.475488 3.568803 3.045174 18 H 3.427874 3.389263 2.826781 2.561332 2.896034 19 H 4.614466 4.123170 3.637052 3.976905 4.447110 20 H 4.734740 3.441868 3.919032 5.296618 5.598313 21 H 5.256113 3.901545 3.346486 4.656577 5.536792 22 H 4.407571 3.555407 2.318716 2.903244 4.044635 23 H 3.027516 2.440568 3.620129 4.506842 4.164110 6 7 8 9 10 6 H 0.000000 7 H 2.514233 0.000000 8 O 4.367949 2.787828 0.000000 9 O 2.796014 4.366070 4.485123 0.000000 10 C 4.080037 3.555079 3.567625 4.421131 0.000000 11 C 3.618372 4.111178 4.494991 3.615527 1.556815 12 C 2.432576 3.540783 4.805303 3.324660 2.538046 13 C 2.902057 3.405512 5.236031 4.639377 2.886009 14 C 3.403282 2.827749 4.586482 5.216308 2.497284 15 C 3.468404 2.312277 3.229988 4.704939 1.537943 16 H 4.498336 5.067575 5.499426 4.482650 2.192766 17 H 3.829139 4.545239 4.463262 2.982497 2.207401 18 H 4.462767 3.755652 2.918692 4.309170 1.097091 19 H 5.056696 4.402664 4.367741 5.448549 1.094570 20 H 3.389903 4.184823 6.258908 5.311244 3.930306 21 H 4.172927 3.280129 5.216102 6.233956 3.394447 22 H 4.306168 2.527016 3.059372 5.552889 2.201556 23 H 2.634459 4.361741 5.649335 3.183676 3.519000 11 12 13 14 15 11 C 0.000000 12 C 1.532276 0.000000 13 C 2.500063 1.478821 0.000000 14 C 2.889360 2.398040 1.345989 0.000000 15 C 2.553408 2.649138 2.402766 1.485202 0.000000 16 H 1.096626 2.140426 2.821899 3.325024 3.280096 17 H 1.095104 2.170882 3.439348 3.875294 3.318712 18 H 2.203369 3.295697 3.865403 3.434848 2.167720 19 H 2.192306 3.272387 3.336921 2.826868 2.147307 20 H 3.395788 2.241907 1.087197 2.139406 3.425977 21 H 3.932204 3.421305 2.139839 1.087022 2.246884 22 H 3.520823 3.739518 3.356745 2.183047 1.090652 23 H 2.217534 1.088670 2.192527 3.359921 3.733875 16 17 18 19 20 16 H 0.000000 17 H 1.753403 0.000000 18 H 2.923907 2.352487 0.000000 19 H 2.316892 2.916396 1.754946 0.000000 20 H 3.498543 4.297189 4.935329 4.263358 0.000000 21 H 4.246889 4.943655 4.296686 3.504496 2.523182 22 H 4.180794 4.219908 2.522451 2.505961 4.298205 23 H 2.559073 2.522671 4.195776 4.206502 2.524952 21 22 23 21 H 0.000000 22 H 2.506912 0.000000 23 H 4.304064 4.823504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.454125 1.172186 -0.207781 2 6 0 0.237886 0.739732 -0.963510 3 6 0 0.243179 -0.755291 -0.925099 4 6 0 1.498462 -1.123286 -0.174821 5 8 0 2.100871 0.039352 0.301312 6 1 0 0.145631 1.236659 -1.929005 7 1 0 0.178216 -1.276893 -1.880398 8 8 0 1.955902 -2.208176 0.054681 9 8 0 1.870778 2.275921 0.010452 10 6 0 -1.002282 -0.767945 1.434113 11 6 0 -1.097563 0.785944 1.439072 12 6 0 -1.311903 1.314744 0.016997 13 6 0 -2.399421 0.601911 -0.687337 14 6 0 -2.326936 -0.742117 -0.682737 15 6 0 -1.151970 -1.329553 0.010225 16 1 0 -1.947125 1.112221 2.050934 17 1 0 -0.206473 1.241283 1.883908 18 1 0 -0.051369 -1.106004 1.864332 19 1 0 -1.793375 -1.199559 2.055373 20 1 0 -3.169569 1.147569 -1.226898 21 1 0 -3.032938 -1.371896 -1.218047 22 1 0 -1.095331 -2.418314 -0.020010 23 1 0 -1.309541 2.400207 -0.066478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405388 0.8746963 0.6613250 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6248877588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721687540 A.U. after 11 cycles Convg = 0.5677D-08 -V/T = 2.0096 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 0.000922714 -0.000129054 -0.000681667 2 6 0.009078555 -0.037427354 -0.025002542 3 6 -0.021218495 -0.026300061 -0.019267531 4 6 0.000090660 0.000631969 0.000478630 5 8 -0.000197296 0.000720110 0.000103091 6 1 -0.000809148 -0.000846620 -0.001463463 7 1 0.000506402 0.000709895 -0.000252611 8 8 0.000897369 -0.000600374 -0.000224535 9 8 -0.000735902 0.000111404 0.000054044 10 6 -0.000041810 0.002151926 -0.001444299 11 6 0.000035311 0.000225842 0.000793196 12 6 -0.006733225 0.037443165 0.026546623 13 6 0.001456873 -0.000389900 -0.000233081 14 6 -0.001483592 -0.000578969 0.000223211 15 6 0.018005690 0.026091855 0.021529268 16 1 -0.000191095 0.000061779 0.000103735 17 1 -0.000136481 0.000033444 0.000355512 18 1 0.000072141 -0.001698927 -0.000562225 19 1 -0.000007332 -0.000343835 -0.000202628 20 1 0.000294815 0.000141511 0.000031884 21 1 -0.000009134 -0.000084547 -0.000153415 22 1 0.000112352 -0.000152327 -0.000464020 23 1 0.000090631 0.000229070 -0.000267177 ------------------------------------------------------------------- Cartesian Forces: Max 0.037443165 RMS 0.010262573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023819847 RMS 0.003104106 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -9.22D-05 DEPred=-6.52D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.2613D+00 3.1984D-01 Trust test= 1.41D+00 RLast= 1.07D-01 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00170 0.00634 0.00742 0.00939 0.00965 Eigenvalues --- 0.01160 0.01278 0.01304 0.01363 0.01945 Eigenvalues --- 0.02030 0.02426 0.02565 0.02840 0.03529 Eigenvalues --- 0.03728 0.03921 0.04079 0.04311 0.04772 Eigenvalues --- 0.04990 0.05398 0.05627 0.06212 0.06565 Eigenvalues --- 0.07162 0.07313 0.07906 0.08707 0.09415 Eigenvalues --- 0.10113 0.11331 0.12075 0.12436 0.13929 Eigenvalues --- 0.14567 0.16869 0.18728 0.21679 0.23011 Eigenvalues --- 0.23951 0.24454 0.25530 0.27237 0.28308 Eigenvalues --- 0.30602 0.30978 0.31696 0.32560 0.33661 Eigenvalues --- 0.34322 0.35369 0.35748 0.35887 0.35977 Eigenvalues --- 0.37519 0.41692 0.48221 0.60498 0.92698 Eigenvalues --- 0.989551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.14822166D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59198 -0.09980 -0.35058 -0.64920 0.50760 Iteration 1 RMS(Cart)= 0.00972475 RMS(Int)= 0.00009849 Iteration 2 RMS(Cart)= 0.00009531 RMS(Int)= 0.00004899 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004899 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000608 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82663 0.00030 0.00109 0.00023 0.00132 2.82795 R2 2.64613 0.00093 -0.00034 0.00239 0.00203 2.64817 R3 2.26724 -0.00070 -0.00029 -0.00038 -0.00067 2.26657 R4 2.82613 0.00576 0.00006 0.00384 0.00390 2.83004 R5 2.05939 0.00609 0.00073 0.00033 0.00104 2.06043 R6 3.63195 -0.02382 0.00000 0.00000 0.00000 3.63195 R7 2.84971 -0.00010 0.00025 0.00085 0.00112 2.85083 R8 2.06048 0.00375 -0.00204 0.00058 -0.00144 2.05904 R9 5.04143 -0.00802 0.00769 0.00470 0.01241 5.05384 R10 3.35449 -0.01720 0.00001 0.00000 0.00000 3.35449 R11 5.34184 -0.00130 0.03085 0.01690 0.04772 5.38956 R12 2.63298 0.00078 0.00154 -0.00190 -0.00036 2.63262 R13 2.26681 -0.00104 0.00001 -0.00051 -0.00050 2.26631 R14 4.59690 -0.01184 0.00128 0.00131 0.00266 4.59956 R15 5.48409 -0.00682 -0.01005 0.00045 -0.00958 5.47451 R16 4.36957 -0.00877 -0.00985 0.00134 -0.00854 4.36103 R17 2.94195 -0.00292 -0.00093 -0.00162 -0.00253 2.93942 R18 2.90629 0.00249 0.00155 0.00011 0.00166 2.90795 R19 2.07320 -0.00310 0.00070 -0.00073 0.00001 2.07321 R20 2.06844 0.00033 -0.00029 0.00077 0.00049 2.06892 R21 2.89558 -0.00005 -0.00258 -0.00028 -0.00286 2.89272 R22 2.07232 -0.00014 -0.00018 -0.00017 -0.00035 2.07197 R23 2.06945 -0.00018 -0.00010 -0.00021 -0.00031 2.06914 R24 2.79457 0.00176 0.00017 -0.00031 -0.00015 2.79442 R25 2.05729 0.00004 0.00002 0.00022 0.00024 2.05753 R26 2.54355 -0.00081 0.00038 -0.00004 0.00034 2.54389 R27 2.05450 0.00001 0.00000 -0.00003 -0.00003 2.05447 R28 2.80662 0.00038 0.00203 0.00025 0.00230 2.80892 R29 2.05417 -0.00002 -0.00009 -0.00006 -0.00015 2.05403 R30 2.06103 -0.00018 -0.00003 -0.00031 -0.00034 2.06070 A1 1.90217 -0.00020 -0.00096 -0.00008 -0.00106 1.90111 A2 2.26561 0.00040 0.00129 0.00074 0.00205 2.26766 A3 2.11498 -0.00017 -0.00039 -0.00062 -0.00100 2.11398 A4 1.84748 -0.00030 0.00143 0.00007 0.00149 1.84897 A5 1.96559 -0.00080 0.00266 0.00815 0.01082 1.97641 A6 2.07018 -0.00159 -0.00394 -0.00408 -0.00798 2.06220 A7 1.83348 -0.00079 -0.00097 -0.00110 -0.00210 1.83138 A8 2.04373 -0.00132 -0.00168 0.00366 0.00197 2.04570 A9 1.59660 -0.00057 0.00268 -0.00054 0.00219 1.59879 A10 1.72036 -0.00068 0.00393 0.00191 0.00581 1.72616 A11 1.94847 0.00037 0.00272 -0.00305 -0.00025 1.94822 A12 1.51825 -0.00232 0.00549 0.00094 0.00643 1.52468 A13 1.12132 -0.00185 0.00765 0.00251 0.01025 1.13156 A14 2.41088 0.00375 -0.00656 -0.00075 -0.00735 2.40354 A15 2.49642 0.00272 -0.00483 -0.00551 -0.01039 2.48604 A16 1.90317 0.00035 0.00051 0.00142 0.00193 1.90511 A17 2.25664 0.00000 0.00040 -0.00201 -0.00163 2.25502 A18 2.12284 -0.00035 -0.00087 0.00038 -0.00050 2.12233 A19 1.92958 0.00093 0.00045 0.00073 0.00115 1.93073 A20 0.87189 -0.00584 -0.00049 -0.00056 -0.00107 0.87082 A21 1.15430 -0.00375 0.00357 0.00179 0.00535 1.15965 A22 0.83498 -0.00423 0.00414 -0.00053 0.00363 0.83860 A23 1.59745 -0.00220 -0.00504 -0.00286 -0.00796 1.58950 A24 0.68949 -0.00352 -0.00216 -0.00141 -0.00356 0.68593 A25 2.57031 -0.00171 -0.00212 -0.00110 -0.00349 2.56682 A26 1.94065 -0.00291 -0.00202 0.00127 -0.00089 1.93975 A27 1.93838 -0.00039 -0.00126 0.00124 0.00007 1.93845 A28 1.92574 0.00290 -0.00245 0.00222 -0.00041 1.92533 A29 1.91230 0.00100 0.00659 0.00005 0.00669 1.91899 A30 1.88720 0.00173 -0.00190 -0.00036 -0.00211 1.88509 A31 1.85705 -0.00221 0.00121 -0.00470 -0.00346 1.85359 A32 1.92844 0.00167 0.00291 -0.00252 0.00029 1.92873 A33 1.92427 -0.00032 -0.00110 0.00163 0.00052 1.92479 A34 1.94605 -0.00071 -0.00027 0.00040 0.00018 1.94623 A35 1.88260 -0.00021 0.00148 0.00192 0.00342 1.88602 A36 1.92551 -0.00089 -0.00335 -0.00084 -0.00416 1.92135 A37 1.85462 0.00040 0.00026 -0.00042 -0.00017 1.85445 A38 2.27516 0.00421 0.00174 -0.00287 -0.00116 2.27400 A39 1.54016 -0.00229 0.00628 -0.00180 0.00449 1.54464 A40 1.95902 -0.00153 -0.00022 0.00464 0.00441 1.96343 A41 1.99868 -0.00066 -0.00119 -0.00278 -0.00396 1.99472 A42 2.03273 -0.00013 -0.00129 0.00230 0.00104 2.03378 A43 1.74430 0.00085 -0.00396 0.00149 -0.00252 1.74178 A44 1.87457 -0.00074 0.00219 -0.00483 -0.00260 1.87197 A45 2.02650 -0.00239 -0.00010 -0.00002 -0.00015 2.02635 A46 2.11225 0.00195 -0.00052 -0.00115 -0.00168 2.11057 A47 2.14243 0.00033 0.00078 0.00097 0.00176 2.14419 A48 2.02545 0.00020 0.00002 -0.00201 -0.00202 2.02343 A49 2.14344 -0.00020 0.00029 0.00087 0.00119 2.14463 A50 2.11114 -0.00001 -0.00005 0.00114 0.00112 2.11226 A51 2.33602 0.00396 0.00514 0.00217 0.00732 2.34334 A52 1.63544 -0.00091 -0.00296 0.00483 0.00187 1.63732 A53 1.54099 -0.00049 -0.00036 0.00375 0.00342 1.54441 A54 1.94394 -0.00090 -0.00189 -0.00348 -0.00539 1.93855 A55 1.96616 -0.00130 0.00024 -0.00453 -0.00433 1.96183 A56 2.00754 -0.00002 0.00005 -0.00072 -0.00069 2.00685 D1 -0.04810 -0.00021 0.00234 0.00905 0.01139 -0.03672 D2 -2.33656 0.00271 0.00438 0.00832 0.01262 -2.32394 D3 3.12485 -0.00105 0.00421 0.00760 0.01184 3.13668 D4 0.83639 0.00187 0.00625 0.00687 0.01307 0.84946 D5 0.11343 0.00024 -0.00372 -0.01016 -0.01389 0.09954 D6 -3.05632 0.00100 -0.00537 -0.00883 -0.01423 -3.07055 D7 -0.02836 0.00017 -0.00025 -0.00454 -0.00480 -0.03317 D8 -2.20145 0.00121 -0.00196 -0.00214 -0.00412 -2.20556 D9 1.49494 -0.00239 0.00615 -0.00373 0.00241 1.49735 D10 1.11505 -0.00194 0.00854 -0.00156 0.00702 1.12207 D11 2.19893 -0.00244 0.00165 0.00359 0.00524 2.20417 D12 0.02585 -0.00140 -0.00005 0.00599 0.00592 0.03177 D13 -2.56095 -0.00500 0.00806 0.00440 0.01245 -2.54850 D14 -2.94084 -0.00455 0.01045 0.00657 0.01706 -2.92378 D15 -2.04263 -0.00040 -0.00180 -0.00046 -0.00230 -2.04493 D16 -2.58276 -0.00214 -0.00011 0.00159 0.00153 -2.58123 D17 2.07007 0.00218 -0.00293 -0.00469 -0.00763 2.06244 D18 1.52993 0.00045 -0.00124 -0.00263 -0.00380 1.52613 D19 0.09667 -0.00008 -0.00194 -0.00119 -0.00314 0.09353 D20 -3.08003 -0.00018 -0.00072 -0.00837 -0.00909 -3.08912 D21 2.32874 -0.00205 -0.00288 0.00065 -0.00232 2.32642 D22 -0.84796 -0.00216 -0.00166 -0.00653 -0.00827 -0.85623 D23 -1.48674 0.00110 -0.00625 -0.00094 -0.00722 -1.49395 D24 1.61975 0.00099 -0.00503 -0.00811 -0.01316 1.60658 D25 -1.51573 0.00078 -0.00882 -0.00451 -0.01322 -1.52895 D26 1.59075 0.00068 -0.00760 -0.01168 -0.01917 1.57159 D27 -2.12531 -0.00154 0.00387 -0.00224 0.00158 -2.12373 D28 2.04398 0.00024 0.00412 -0.00102 0.00313 2.04711 D29 0.10706 0.00054 -0.00343 0.00211 -0.00133 0.10573 D30 0.72609 0.00267 -0.01173 -0.00095 -0.01267 0.71341 D31 0.03755 -0.00020 -0.00627 -0.00613 -0.01243 0.02512 D32 2.17415 0.00046 -0.00107 0.00118 0.00010 2.17425 D33 2.36221 -0.00060 -0.02680 -0.00868 -0.03538 2.32684 D34 1.87009 -0.00100 -0.00733 -0.00719 -0.01453 1.85555 D35 -2.27650 -0.00034 -0.00213 0.00012 -0.00200 -2.27850 D36 -2.08844 -0.00140 -0.02786 -0.00974 -0.03748 -2.12592 D37 -2.32492 -0.00115 0.00024 -0.01134 -0.01114 -2.33606 D38 -0.18832 -0.00049 0.00544 -0.00403 0.00140 -0.18692 D39 -0.00026 -0.00155 -0.02029 -0.01389 -0.03408 -0.03434 D40 -0.13227 -0.00020 0.00345 0.00703 0.01049 -0.12178 D41 3.04123 -0.00011 0.00231 0.01361 0.01593 3.05716 D42 0.17137 -0.00009 -0.01242 -0.00117 -0.01366 0.15770 D43 2.28755 -0.00123 -0.00718 -0.00818 -0.01538 2.27217 D44 -1.11925 -0.00151 -0.00863 -0.00353 -0.01212 -1.13137 D45 2.91088 -0.00200 -0.00840 -0.00314 -0.01153 2.89935 D46 -0.17238 -0.00038 0.00334 -0.00409 -0.00081 -0.17319 D47 2.00332 0.00004 0.00058 -0.00210 -0.00156 2.00176 D48 -2.27327 0.00000 0.00071 -0.00262 -0.00205 -2.27532 D49 0.61209 -0.00278 0.00504 0.00960 0.01464 0.62673 D50 2.69150 -0.00219 0.00800 0.01142 0.01940 2.71091 D51 -1.53595 -0.00233 0.00746 0.01219 0.01964 -1.51632 D52 -0.00167 0.00132 0.00980 0.01373 0.02353 0.02186 D53 2.07774 0.00191 0.01275 0.01555 0.02830 2.10604 D54 -2.14972 0.00177 0.01221 0.01632 0.02853 -2.12119 D55 2.13268 0.00028 0.01598 0.01554 0.03153 2.16421 D56 -2.07110 0.00088 0.01894 0.01736 0.03629 -2.03480 D57 -0.01537 0.00073 0.01839 0.01813 0.03653 0.02116 D58 -2.09560 -0.00088 0.01513 0.01189 0.02703 -2.06857 D59 -0.01619 -0.00028 0.01809 0.01371 0.03179 0.01560 D60 2.03954 -0.00043 0.01754 0.01448 0.03203 2.07156 D61 0.08178 0.00049 -0.00126 0.00197 0.00075 0.08253 D62 -1.98079 -0.00060 0.00126 -0.00373 -0.00241 -1.98320 D63 2.01662 0.00138 0.00266 0.00438 0.00706 2.02368 D64 1.21330 -0.00268 -0.00973 -0.00669 -0.01639 1.19690 D65 -0.84927 -0.00377 -0.00721 -0.01239 -0.01955 -0.86883 D66 -3.13505 -0.00179 -0.00581 -0.00428 -0.01008 3.13805 D67 -0.93608 -0.00090 -0.01138 -0.00916 -0.02054 -0.95662 D68 -2.99865 -0.00200 -0.00886 -0.01485 -0.02370 -3.02235 D69 0.99876 -0.00001 -0.00746 -0.00674 -0.01423 0.98453 D70 -2.95324 0.00024 -0.01530 -0.00340 -0.01883 -2.97207 D71 1.26738 -0.00085 -0.01278 -0.00910 -0.02199 1.24539 D72 -1.01840 0.00113 -0.01138 -0.00099 -0.01252 -1.03092 D73 -1.14022 -0.00097 0.00051 -0.01197 -0.01147 -1.15169 D74 0.85318 0.00242 -0.00578 -0.00950 -0.01533 0.83784 D75 -3.06151 -0.00010 -0.00921 -0.00395 -0.01319 -3.07470 D76 3.03848 -0.00145 -0.00079 -0.01366 -0.01443 3.02405 D77 -1.25131 0.00194 -0.00707 -0.01119 -0.01829 -1.26960 D78 1.11718 -0.00058 -0.01051 -0.00564 -0.01615 1.10103 D79 1.01973 -0.00134 -0.00014 -0.01379 -0.01393 1.00580 D80 3.01312 0.00205 -0.00643 -0.01133 -0.01779 2.99533 D81 -0.90157 -0.00047 -0.00986 -0.00577 -0.01564 -0.91722 D82 -0.89188 -0.00327 -0.00207 0.00342 0.00137 -0.89051 D83 2.31586 -0.00143 -0.00426 0.00677 0.00253 2.31839 D84 3.03891 -0.00043 0.00139 0.00012 0.00149 3.04040 D85 -0.03653 0.00141 -0.00080 0.00347 0.00265 -0.03388 D86 0.99281 -0.00027 0.00758 -0.00282 0.00473 0.99754 D87 -2.06415 -0.00013 0.00369 -0.00296 0.00070 -2.06345 D88 -0.01694 0.00145 0.00542 -0.00388 0.00153 -0.01541 D89 -3.07390 0.00159 0.00153 -0.00402 -0.00249 -3.07640 D90 3.05724 -0.00035 0.00759 -0.00738 0.00020 3.05745 D91 0.00028 -0.00021 0.00371 -0.00752 -0.00382 -0.00354 D92 -1.54522 -0.00086 -0.00424 0.00191 -0.00234 -1.54756 D93 0.90566 0.00281 -0.00111 0.00590 0.00476 0.91042 D94 -3.11328 0.00010 -0.00248 -0.00444 -0.00695 -3.12022 D95 1.51343 -0.00101 -0.00042 0.00204 0.00161 1.51504 D96 -2.31888 0.00267 0.00271 0.00602 0.00871 -2.31016 D97 -0.05463 -0.00005 0.00134 -0.00432 -0.00300 -0.05762 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.052267 0.001800 NO RMS Displacement 0.009739 0.001200 NO Predicted change in Energy=-7.262235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432708 1.204957 0.173798 2 6 0 0.818020 0.051120 0.902011 3 6 0 -0.654021 0.324294 0.937380 4 6 0 -0.817302 1.662830 0.260980 5 8 0 0.415226 2.074667 -0.241071 6 1 0 1.320729 -0.182055 1.841019 7 1 0 -1.141102 0.304737 1.911849 8 8 0 -1.811477 2.313405 0.097746 9 8 0 2.581746 1.423697 -0.091666 10 6 0 -0.995461 -0.793857 -1.467918 11 6 0 0.518029 -1.142590 -1.552991 12 6 0 1.058901 -1.523961 -0.172685 13 6 0 0.196100 -2.503397 0.522268 14 6 0 -1.112426 -2.195141 0.592376 15 6 0 -1.509138 -0.900752 -0.021309 16 1 0 0.674733 -1.993494 -2.226479 17 1 0 1.098646 -0.312246 -1.968098 18 1 0 -1.191209 0.211394 -1.861331 19 1 0 -1.579635 -1.483039 -2.086317 20 1 0 0.621219 -3.382909 0.999442 21 1 0 -1.834618 -2.805823 1.128056 22 1 0 -2.568651 -0.656785 0.062618 23 1 0 2.130229 -1.716783 -0.149074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496488 0.000000 3 C 2.390201 1.497591 0.000000 4 C 2.297781 2.383864 1.508595 0.000000 5 O 1.401350 2.358733 2.365553 1.393122 0.000000 6 H 2.171628 1.090332 2.229930 3.235940 3.201223 7 H 3.233530 2.218616 1.089597 2.162090 3.192158 8 O 3.429166 3.560762 2.449746 1.199282 2.264950 9 O 1.199419 2.445832 3.569007 3.425649 2.267133 10 C 3.547745 3.101494 2.674379 3.009343 3.423978 11 C 3.054409 2.746265 3.118877 3.597774 3.475981 12 C 2.776108 1.921946 2.753614 3.723418 3.656381 13 C 3.924605 2.656417 2.981755 4.295662 4.646437 14 C 4.267737 2.977949 2.583934 3.883409 4.610815 15 C 3.623056 2.678478 1.775119 2.670258 3.550294 16 H 4.070128 3.740110 4.140982 4.667154 4.534217 17 H 2.645983 2.906598 3.452365 3.541267 3.024408 18 H 3.466101 3.420343 2.852035 2.598206 2.945787 19 H 4.626841 4.127044 3.642246 3.998431 4.476793 20 H 4.731672 3.441043 3.920898 5.298505 5.600575 21 H 5.260455 3.905088 3.350791 4.664292 5.545764 22 H 4.414671 3.560232 2.322398 2.913277 4.056670 23 H 3.021150 2.439703 3.619174 4.503096 4.162306 6 7 8 9 10 6 H 0.000000 7 H 2.510498 0.000000 8 O 4.367727 2.788390 0.000000 9 O 2.811384 4.373299 4.486409 0.000000 10 C 4.085108 3.556817 3.573831 4.428095 0.000000 11 C 3.617493 4.105190 4.482793 3.602808 1.555476 12 C 2.433982 3.539695 4.799748 3.318781 2.535958 13 C 2.896985 3.406562 5.235663 4.635763 2.881525 14 C 3.395860 2.826875 4.589152 5.216398 2.494411 15 C 3.463082 2.307760 3.230540 4.705672 1.538820 16 H 4.499240 5.069999 5.489321 4.457726 2.191824 17 H 3.817806 4.522293 4.430640 2.955348 2.206221 18 H 4.491328 3.774667 2.939586 4.340113 1.097097 19 H 5.052587 4.401567 4.385986 5.453883 1.094828 20 H 3.382755 4.187720 6.259317 5.304493 3.924883 21 H 4.165176 3.281903 5.221932 6.235450 3.389878 22 H 4.302948 2.526277 3.065383 5.556870 2.199149 23 H 2.640293 4.362976 5.642728 3.173291 3.515833 11 12 13 14 15 11 C 0.000000 12 C 1.530761 0.000000 13 C 2.502425 1.478743 0.000000 14 C 2.892895 2.398012 1.346171 0.000000 15 C 2.552242 2.646909 2.402454 1.486416 0.000000 16 H 1.096440 2.141522 2.836318 3.343732 3.290312 17 H 1.094943 2.166412 3.437681 3.871712 3.307092 18 H 2.202235 3.305447 3.869918 3.437775 2.173391 19 H 2.191013 3.259683 3.316486 2.810830 2.146692 20 H 3.397733 2.240789 1.087180 2.140565 3.426581 21 H 3.935645 3.421630 2.140621 1.086944 2.248616 22 H 3.517640 3.737178 3.356353 2.183524 1.090473 23 H 2.213564 1.088798 2.193243 3.360563 3.731919 16 17 18 19 20 16 H 0.000000 17 H 1.753013 0.000000 18 H 2.911461 2.351389 0.000000 19 H 2.315682 2.925392 1.752883 0.000000 20 H 3.512820 4.296882 4.938414 4.239713 0.000000 21 H 4.267274 4.940459 4.295813 3.485249 2.526006 22 H 4.188830 4.206136 2.520449 2.505747 4.299379 23 H 2.551597 2.519074 4.204954 4.191734 2.524317 21 22 23 21 H 0.000000 22 H 2.508452 0.000000 23 H 4.305471 4.821606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.458502 1.169949 -0.208494 2 6 0 0.241842 0.738969 -0.965772 3 6 0 0.240835 -0.758061 -0.924822 4 6 0 1.497915 -1.127277 -0.176965 5 8 0 2.108668 0.033798 0.291731 6 1 0 0.143432 1.227185 -1.935712 7 1 0 0.171626 -1.282477 -1.877407 8 8 0 1.947374 -2.213524 0.060372 9 8 0 1.873868 2.272084 0.018169 10 6 0 -1.017790 -0.767544 1.434855 11 6 0 -1.085386 0.786459 1.438013 12 6 0 -1.304398 1.316608 0.018786 13 6 0 -2.396760 0.611967 -0.686130 14 6 0 -2.331828 -0.732637 -0.685091 15 6 0 -1.158490 -1.326255 0.007966 16 1 0 -1.919595 1.129345 2.061476 17 1 0 -0.179979 1.226836 1.868371 18 1 0 -0.082508 -1.122472 1.885295 19 1 0 -1.827191 -1.184418 2.042912 20 1 0 -3.162966 1.165015 -1.223743 21 1 0 -3.042646 -1.358119 -1.218907 22 1 0 -1.110338 -2.415341 -0.018573 23 1 0 -1.295778 2.402519 -0.059969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401930 0.8739832 0.6608375 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.3913140567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721753558 A.U. after 11 cycles Convg = 0.9700D-08 -V/T = 2.0096 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 -0.000130462 0.000356518 0.000423970 2 6 0.007362892 -0.038190183 -0.024746332 3 6 -0.020185678 -0.026107888 -0.020427239 4 6 -0.000165587 -0.000327487 -0.000295788 5 8 0.000142648 -0.000004914 0.000146213 6 1 -0.000105808 -0.000292634 -0.002217932 7 1 0.000653297 0.000877059 0.000362997 8 8 0.000491839 0.000016206 0.000024621 9 8 -0.000361925 -0.000023555 0.000100389 10 6 -0.000430141 0.002225091 -0.001555800 11 6 0.000049949 0.000414867 0.000363649 12 6 -0.005657864 0.037294775 0.027123212 13 6 0.001312685 -0.000390435 -0.000248954 14 6 -0.001022054 0.000026509 0.000060745 15 6 0.017947779 0.025751630 0.020504466 16 1 -0.000115098 -0.000098590 0.000135308 17 1 -0.000126212 -0.000027688 -0.000009824 18 1 0.000113232 -0.001276399 0.000227647 19 1 0.000017600 -0.000417932 0.000017339 20 1 0.000131700 0.000033591 0.000013071 21 1 -0.000011466 -0.000024973 -0.000047064 22 1 0.000060065 0.000096217 0.000028881 23 1 0.000028608 0.000090213 0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.038190183 RMS 0.010226322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023682763 RMS 0.003102586 Search for a local minimum. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -6.60D-05 DEPred=-7.26D-05 R= 9.09D-01 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.2613D+00 4.9001D-01 Trust test= 9.09D-01 RLast= 1.63D-01 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00626 0.00723 0.00744 0.00959 Eigenvalues --- 0.01219 0.01310 0.01367 0.01506 0.01996 Eigenvalues --- 0.02193 0.02486 0.02701 0.02829 0.03328 Eigenvalues --- 0.03731 0.03809 0.04201 0.04303 0.04763 Eigenvalues --- 0.05162 0.05403 0.05693 0.06223 0.06543 Eigenvalues --- 0.07189 0.07331 0.07911 0.08757 0.09495 Eigenvalues --- 0.10156 0.11351 0.12130 0.12495 0.13827 Eigenvalues --- 0.14672 0.16910 0.18768 0.21385 0.23012 Eigenvalues --- 0.24073 0.24296 0.25161 0.27305 0.28117 Eigenvalues --- 0.30198 0.31105 0.31744 0.32416 0.33668 Eigenvalues --- 0.34555 0.35400 0.35754 0.35867 0.35979 Eigenvalues --- 0.36983 0.41737 0.47732 0.57229 0.92558 Eigenvalues --- 0.975151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.59460365D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89016 0.67457 -0.84985 0.07530 0.20982 Iteration 1 RMS(Cart)= 0.00367138 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003609 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82795 -0.00046 -0.00023 -0.00069 -0.00091 2.82704 R2 2.64817 0.00043 -0.00036 0.00001 -0.00035 2.64782 R3 2.26657 -0.00038 -0.00007 -0.00013 -0.00020 2.26638 R4 2.83004 0.00509 0.00206 0.00046 0.00251 2.83255 R5 2.06043 0.00582 -0.00152 -0.00092 -0.00244 2.05799 R6 3.63195 -0.02368 -0.00001 0.00000 0.00000 3.63195 R7 2.85083 -0.00036 0.00073 0.00133 0.00206 2.85289 R8 2.05904 0.00397 0.00016 -0.00036 -0.00023 2.05881 R9 5.05384 -0.00823 -0.00267 0.00377 0.00111 5.05496 R10 3.35449 -0.01750 0.00000 0.00000 -0.00001 3.35448 R11 5.38956 -0.00173 -0.00322 0.01027 0.00704 5.39660 R12 2.63262 0.00064 0.00015 -0.00056 -0.00042 2.63220 R13 2.26631 -0.00040 0.00006 -0.00043 -0.00037 2.26595 R14 4.59956 -0.01196 -0.00349 -0.00204 -0.00552 4.59404 R15 5.47451 -0.00688 -0.00076 -0.00020 -0.00094 5.47357 R16 4.36103 -0.00861 0.00243 0.00206 0.00452 4.36555 R17 2.93942 -0.00234 -0.00086 0.00102 0.00015 2.93957 R18 2.90795 0.00229 0.00021 0.00130 0.00150 2.90945 R19 2.07321 -0.00286 0.00041 -0.00252 -0.00202 2.07119 R20 2.06892 0.00024 0.00027 0.00025 0.00052 2.06944 R21 2.89272 0.00073 0.00008 -0.00003 0.00005 2.89277 R22 2.07197 -0.00003 -0.00002 -0.00004 -0.00005 2.07192 R23 2.06914 -0.00008 -0.00013 0.00002 -0.00012 2.06903 R24 2.79442 0.00173 0.00111 -0.00077 0.00035 2.79477 R25 2.05753 0.00001 0.00004 -0.00001 0.00003 2.05756 R26 2.54389 -0.00106 0.00085 0.00065 0.00153 2.54542 R27 2.05447 0.00003 0.00005 -0.00014 -0.00009 2.05439 R28 2.80892 0.00007 0.00190 -0.00017 0.00173 2.81064 R29 2.05403 0.00000 -0.00001 0.00001 0.00000 2.05403 R30 2.06070 -0.00004 0.00005 -0.00003 0.00002 2.06072 A1 1.90111 -0.00001 -0.00005 0.00050 0.00043 1.90155 A2 2.26766 0.00003 0.00066 -0.00038 0.00028 2.26794 A3 2.11398 0.00000 -0.00066 -0.00012 -0.00077 2.11321 A4 1.84897 -0.00045 0.00080 -0.00028 0.00051 1.84948 A5 1.97641 -0.00113 -0.00249 -0.00016 -0.00262 1.97379 A6 2.06220 -0.00128 -0.00007 0.00118 0.00110 2.06330 A7 1.83138 -0.00046 -0.00139 -0.00010 -0.00148 1.82990 A8 2.04570 -0.00163 -0.00396 -0.00226 -0.00620 2.03950 A9 1.59879 -0.00038 -0.00002 0.00159 0.00158 1.60037 A10 1.72616 -0.00040 0.00042 0.00176 0.00221 1.72838 A11 1.94822 0.00036 0.00053 0.00111 0.00162 1.94984 A12 1.52468 -0.00250 0.00289 -0.00125 0.00164 1.52631 A13 1.13156 -0.00209 0.00265 0.00005 0.00268 1.13424 A14 2.40354 0.00387 0.00251 0.00097 0.00347 2.40701 A15 2.48604 0.00282 0.00333 0.00039 0.00379 2.48983 A16 1.90511 -0.00008 0.00098 -0.00030 0.00066 1.90577 A17 2.25502 0.00032 0.00007 0.00028 0.00036 2.25538 A18 2.12233 -0.00023 -0.00092 0.00004 -0.00087 2.12146 A19 1.93073 0.00098 0.00043 -0.00006 0.00034 1.93108 A20 0.87082 -0.00574 0.00138 0.00080 0.00219 0.87301 A21 1.15965 -0.00391 0.00214 0.00104 0.00320 1.16285 A22 0.83860 -0.00444 -0.00108 -0.00098 -0.00206 0.83655 A23 1.58950 -0.00214 0.00070 -0.00341 -0.00271 1.58679 A24 0.68593 -0.00358 0.00081 -0.00100 -0.00018 0.68575 A25 2.56682 -0.00189 -0.00044 -0.00083 -0.00119 2.56564 A26 1.93975 -0.00295 0.00046 -0.00301 -0.00250 1.93725 A27 1.93845 -0.00027 0.00071 -0.00010 0.00063 1.93907 A28 1.92533 0.00292 0.00037 -0.00156 -0.00114 1.92419 A29 1.91899 0.00087 0.00009 0.00255 0.00259 1.92158 A30 1.88509 0.00163 -0.00095 -0.00051 -0.00151 1.88358 A31 1.85359 -0.00207 -0.00078 0.00288 0.00208 1.85567 A32 1.92873 0.00153 0.00048 0.00189 0.00236 1.93109 A33 1.92479 -0.00022 0.00000 -0.00169 -0.00170 1.92309 A34 1.94623 -0.00072 -0.00072 0.00076 0.00004 1.94627 A35 1.88602 -0.00023 0.00032 -0.00007 0.00024 1.88627 A36 1.92135 -0.00073 -0.00021 -0.00136 -0.00157 1.91978 A37 1.85445 0.00032 0.00016 0.00037 0.00053 1.85498 A38 2.27400 0.00407 -0.00004 -0.00075 -0.00078 2.27322 A39 1.54464 -0.00220 0.00199 -0.00121 0.00080 1.54544 A40 1.96343 -0.00173 -0.00104 0.00021 -0.00083 1.96260 A41 1.99472 -0.00049 -0.00123 0.00068 -0.00055 1.99417 A42 2.03378 -0.00004 0.00050 -0.00008 0.00042 2.03420 A43 1.74178 0.00065 -0.00065 -0.00213 -0.00277 1.73902 A44 1.87197 -0.00060 0.00331 -0.00399 -0.00065 1.87132 A45 2.02635 -0.00237 -0.00059 -0.00072 -0.00130 2.02505 A46 2.11057 0.00190 -0.00009 -0.00010 -0.00020 2.11037 A47 2.14419 0.00035 0.00085 0.00030 0.00116 2.14534 A48 2.02343 0.00048 0.00045 0.00010 0.00054 2.02397 A49 2.14463 -0.00033 -0.00023 0.00032 0.00009 2.14473 A50 2.11226 -0.00016 -0.00020 -0.00016 -0.00036 2.11191 A51 2.34334 0.00411 -0.00175 0.00094 -0.00083 2.34251 A52 1.63732 -0.00105 0.00105 -0.00137 -0.00030 1.63701 A53 1.54441 -0.00072 -0.00065 -0.00073 -0.00139 1.54301 A54 1.93855 -0.00089 -0.00102 0.00138 0.00036 1.93891 A55 1.96183 -0.00113 0.00271 -0.00069 0.00201 1.96384 A56 2.00685 -0.00009 -0.00070 0.00018 -0.00049 2.00636 D1 -0.03672 -0.00058 0.00112 -0.00366 -0.00256 -0.03928 D2 -2.32394 0.00233 0.00241 -0.00488 -0.00246 -2.32640 D3 3.13668 -0.00106 0.00277 -0.00344 -0.00068 3.13601 D4 0.84946 0.00185 0.00406 -0.00465 -0.00057 0.84889 D5 0.09954 0.00054 -0.00435 0.00348 -0.00085 0.09869 D6 -3.07055 0.00098 -0.00581 0.00327 -0.00252 -3.07307 D7 -0.03317 0.00044 0.00222 0.00249 0.00472 -0.02845 D8 -2.20556 0.00145 0.00527 0.00264 0.00795 -2.19762 D9 1.49735 -0.00226 0.00520 0.00162 0.00680 1.50415 D10 1.12207 -0.00184 0.00501 0.00293 0.00790 1.12997 D11 2.20417 -0.00252 -0.00055 0.00295 0.00242 2.20659 D12 0.03177 -0.00152 0.00250 0.00310 0.00565 0.03743 D13 -2.54850 -0.00522 0.00243 0.00208 0.00451 -2.54399 D14 -2.92378 -0.00481 0.00224 0.00339 0.00561 -2.91817 D15 -2.04493 -0.00031 -0.00240 -0.00080 -0.00318 -2.04811 D16 -2.58123 -0.00219 -0.00163 -0.00007 -0.00170 -2.58293 D17 2.06244 0.00256 -0.00113 -0.00130 -0.00241 2.06003 D18 1.52613 0.00067 -0.00035 -0.00057 -0.00093 1.52521 D19 0.09353 -0.00020 -0.00488 -0.00055 -0.00544 0.08810 D20 -3.08912 0.00002 -0.00092 -0.00003 -0.00095 -3.09007 D21 2.32642 -0.00235 -0.01042 -0.00274 -0.01321 2.31320 D22 -0.85623 -0.00212 -0.00647 -0.00221 -0.00873 -0.86496 D23 -1.49395 0.00083 -0.00571 -0.00187 -0.00757 -1.50152 D24 1.60658 0.00106 -0.00175 -0.00135 -0.00308 1.60350 D25 -1.52895 0.00055 -0.00669 -0.00260 -0.00926 -1.53821 D26 1.57159 0.00078 -0.00273 -0.00207 -0.00477 1.56682 D27 -2.12373 -0.00160 0.00156 -0.00041 0.00110 -2.12263 D28 2.04711 -0.00001 0.00597 0.00053 0.00653 2.05364 D29 0.10573 0.00050 -0.00177 0.00037 -0.00144 0.10429 D30 0.71341 0.00272 0.00104 -0.00097 -0.00027 0.71314 D31 0.02512 -0.00035 -0.00031 -0.00174 -0.00204 0.02309 D32 2.17425 0.00035 -0.00103 -0.00132 -0.00237 2.17189 D33 2.32684 -0.00073 0.00178 -0.01364 -0.01194 2.31489 D34 1.85555 -0.00083 -0.00166 -0.00192 -0.00355 1.85200 D35 -2.27850 -0.00014 -0.00238 -0.00150 -0.00388 -2.28238 D36 -2.12592 -0.00121 0.00042 -0.01382 -0.01346 -2.13938 D37 -2.33606 -0.00114 0.00421 -0.00114 0.00311 -2.33295 D38 -0.18692 -0.00044 0.00349 -0.00072 0.00278 -0.18415 D39 -0.03434 -0.00152 0.00630 -0.01304 -0.00680 -0.04114 D40 -0.12178 -0.00028 0.00572 -0.00178 0.00396 -0.11782 D41 3.05716 -0.00050 0.00210 -0.00226 -0.00015 3.05702 D42 0.15770 0.00014 -0.00277 -0.00045 -0.00319 0.15451 D43 2.27217 -0.00073 -0.00252 -0.00105 -0.00356 2.26860 D44 -1.13137 -0.00116 -0.00052 -0.00091 -0.00146 -1.13282 D45 2.89935 -0.00163 -0.00280 0.00179 -0.00099 2.89836 D46 -0.17319 -0.00036 0.00391 -0.00063 0.00322 -0.16997 D47 2.00176 0.00004 0.00221 0.00058 0.00279 2.00456 D48 -2.27532 -0.00009 0.00151 0.00071 0.00222 -2.27310 D49 0.62673 -0.00282 0.00004 0.00271 0.00277 0.62951 D50 2.71091 -0.00228 0.00073 0.00274 0.00349 2.71440 D51 -1.51632 -0.00247 0.00048 0.00258 0.00308 -1.51324 D52 0.02186 0.00130 -0.00111 0.00455 0.00344 0.02530 D53 2.10604 0.00185 -0.00041 0.00457 0.00416 2.11019 D54 -2.12119 0.00166 -0.00066 0.00442 0.00375 -2.11744 D55 2.16421 0.00014 -0.00018 0.00563 0.00544 2.16965 D56 -2.03480 0.00069 0.00052 0.00565 0.00616 -2.02864 D57 0.02116 0.00050 0.00027 0.00550 0.00575 0.02691 D58 -2.06857 -0.00075 -0.00046 0.00815 0.00769 -2.06089 D59 0.01560 -0.00020 0.00023 0.00818 0.00840 0.02400 D60 2.07156 -0.00039 -0.00002 0.00802 0.00799 2.07956 D61 0.08253 0.00050 -0.00196 0.00025 -0.00168 0.08085 D62 -1.98320 -0.00052 -0.00069 -0.00014 -0.00084 -1.98404 D63 2.02368 0.00134 -0.00118 -0.00099 -0.00220 2.02148 D64 1.19690 -0.00267 -0.00061 -0.00254 -0.00310 1.19380 D65 -0.86883 -0.00368 0.00066 -0.00293 -0.00226 -0.87109 D66 3.13805 -0.00182 0.00016 -0.00379 -0.00362 3.13443 D67 -0.95662 -0.00090 -0.00190 -0.00214 -0.00400 -0.96062 D68 -3.02235 -0.00191 -0.00063 -0.00253 -0.00315 -3.02551 D69 0.98453 -0.00006 -0.00112 -0.00338 -0.00452 0.98001 D70 -2.97207 0.00019 -0.00048 -0.00664 -0.00701 -2.97907 D71 1.24539 -0.00083 0.00079 -0.00703 -0.00616 1.23923 D72 -1.03092 0.00103 0.00029 -0.00788 -0.00752 -1.03844 D73 -1.15169 -0.00078 0.00189 -0.00343 -0.00156 -1.15324 D74 0.83784 0.00232 0.00179 -0.00252 -0.00074 0.83711 D75 -3.07470 -0.00011 0.00013 -0.00170 -0.00157 -3.07627 D76 3.02405 -0.00129 0.00141 -0.00245 -0.00105 3.02300 D77 -1.26960 0.00181 0.00131 -0.00153 -0.00023 -1.26983 D78 1.10103 -0.00062 -0.00035 -0.00072 -0.00106 1.09997 D79 1.00580 -0.00115 0.00114 -0.00211 -0.00097 1.00483 D80 2.99533 0.00195 0.00105 -0.00119 -0.00015 2.99518 D81 -0.91722 -0.00048 -0.00061 -0.00038 -0.00098 -0.91820 D82 -0.89051 -0.00335 -0.00089 -0.00241 -0.00331 -0.89382 D83 2.31839 -0.00141 -0.00381 0.00588 0.00206 2.32045 D84 3.04040 -0.00062 0.00163 -0.00361 -0.00198 3.03842 D85 -0.03388 0.00131 -0.00129 0.00468 0.00339 -0.03050 D86 0.99754 -0.00023 -0.00110 0.00361 0.00249 1.00003 D87 -2.06345 -0.00006 -0.00136 -0.00012 -0.00148 -2.06493 D88 -0.01541 0.00162 0.00026 0.00529 0.00554 -0.00987 D89 -3.07640 0.00179 0.00000 0.00157 0.00156 -3.07483 D90 3.05745 -0.00030 0.00320 -0.00319 -0.00001 3.05744 D91 -0.00354 -0.00013 0.00294 -0.00691 -0.00398 -0.00752 D92 -1.54756 -0.00092 0.00180 -0.00279 -0.00099 -1.54855 D93 0.91042 0.00284 -0.00019 -0.00180 -0.00200 0.90842 D94 -3.12022 0.00037 0.00208 -0.00136 0.00073 -3.11950 D95 1.51504 -0.00110 0.00205 0.00088 0.00293 1.51797 D96 -2.31016 0.00267 0.00006 0.00187 0.00191 -2.30825 D97 -0.05762 0.00020 0.00233 0.00231 0.00464 -0.05298 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.020037 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-2.714546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435293 1.208041 0.180072 2 6 0 0.818056 0.051490 0.900799 3 6 0 -0.655262 0.325308 0.934311 4 6 0 -0.815158 1.665221 0.257399 5 8 0 0.419849 2.079213 -0.236101 6 1 0 1.319443 -0.184280 1.838365 7 1 0 -1.137121 0.307133 1.911265 8 8 0 -1.807708 2.317203 0.091349 9 8 0 2.585038 1.427704 -0.081064 10 6 0 -0.998846 -0.796190 -1.469778 11 6 0 0.515538 -1.141911 -1.552605 12 6 0 1.058057 -1.524220 -0.173174 13 6 0 0.196534 -2.506173 0.520210 14 6 0 -1.112247 -2.196237 0.593625 15 6 0 -1.510433 -0.901937 -0.021502 16 1 0 0.673293 -1.991400 -2.227587 17 1 0 1.095301 -0.309958 -1.965514 18 1 0 -1.197113 0.205888 -1.867028 19 1 0 -1.580479 -1.491466 -2.084224 20 1 0 0.623265 -3.384870 0.997339 21 1 0 -1.834190 -2.807010 1.129540 22 1 0 -2.569501 -0.657337 0.066252 23 1 0 2.129635 -1.715943 -0.151345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496007 0.000000 3 C 2.391341 1.498921 0.000000 4 C 2.297721 2.384424 1.509683 0.000000 5 O 1.401167 2.358553 2.366836 1.392901 0.000000 6 H 2.168389 1.089040 2.230797 3.236762 3.199388 7 H 3.228927 2.215651 1.089475 2.164101 3.189922 8 O 3.428582 3.561363 2.450789 1.199087 2.264039 9 O 1.199316 2.445455 3.570128 3.425245 2.266395 10 C 3.558649 3.104727 2.674968 3.012545 3.435491 11 C 3.061110 2.744980 3.115807 3.595394 3.481089 12 C 2.780708 1.921948 2.753677 3.723823 3.660055 13 C 3.930089 2.659470 2.985686 4.300362 4.652703 14 C 4.272013 2.978708 2.585167 3.887437 4.616843 15 C 3.629041 2.679836 1.775113 2.674227 3.557990 16 H 4.076014 3.739139 4.138815 4.664925 4.538738 17 H 2.650180 2.902286 3.446306 3.534478 3.025764 18 H 3.482024 3.427187 2.855760 2.605519 2.963754 19 H 4.637807 4.128444 3.642561 4.004196 4.490726 20 H 4.735202 3.443230 3.924796 5.302828 5.605262 21 H 5.264184 3.906117 3.352521 4.669036 5.551652 22 H 4.419385 3.560118 2.320221 2.916938 4.064030 23 H 3.023513 2.439481 3.619531 4.502349 4.163384 6 7 8 9 10 6 H 0.000000 7 H 2.506294 0.000000 8 O 4.369046 2.793235 0.000000 9 O 2.807923 4.368011 4.485216 0.000000 10 C 4.085672 3.559198 3.575555 4.440548 0.000000 11 C 3.614139 4.102365 4.479457 3.612643 1.555553 12 C 2.431060 3.538014 4.799908 3.324758 2.538121 13 C 2.896489 3.410038 5.240789 4.641323 2.883232 14 C 3.392708 2.829073 4.594246 5.220927 2.496123 15 C 3.461551 2.310152 3.234806 4.712076 1.539612 16 H 4.496127 5.068624 5.486064 4.466834 2.190628 17 H 3.812550 4.515963 4.422684 2.964784 2.206270 18 H 4.496135 3.780125 2.943759 4.357428 1.096028 19 H 5.050247 4.404027 4.392120 5.466786 1.095103 20 H 3.381681 4.191074 6.264510 5.307766 3.926726 21 H 4.162517 3.285557 5.228394 6.239226 3.390818 22 H 4.299774 2.527051 3.070643 5.562227 2.201278 23 H 2.638437 4.361065 5.641617 3.177240 3.517330 11 12 13 14 15 11 C 0.000000 12 C 1.530789 0.000000 13 C 2.501906 1.478930 0.000000 14 C 2.892679 2.397876 1.346981 0.000000 15 C 2.550768 2.647145 2.404321 1.487329 0.000000 16 H 1.096412 2.141708 2.835961 3.345049 3.289741 17 H 1.094881 2.165249 3.436563 3.870467 3.304462 18 H 2.201954 3.308807 3.872523 3.439800 2.175180 19 H 2.190456 3.258076 3.312172 2.808349 2.146456 20 H 3.397747 2.240795 1.087134 2.141923 3.428653 21 H 3.935438 3.421652 2.141407 1.086944 2.249227 22 H 3.517524 3.737377 3.357859 2.184016 1.090484 23 H 2.213222 1.088813 2.193702 3.360872 3.732232 16 17 18 19 20 16 H 0.000000 17 H 1.753288 0.000000 18 H 2.908006 2.351800 0.000000 19 H 2.313002 2.927431 1.753612 0.000000 20 H 3.513461 4.296091 4.940842 4.235269 0.000000 21 H 4.268839 4.939286 4.296840 3.481853 2.527940 22 H 4.190124 4.204702 2.523128 2.509678 4.301176 23 H 2.550997 2.517508 4.207643 4.189434 2.524667 21 22 23 21 H 0.000000 22 H 2.508457 0.000000 23 H 4.306158 4.821812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.464775 1.167977 -0.207205 2 6 0 0.244313 0.742312 -0.960412 3 6 0 0.239339 -0.756169 -0.924478 4 6 0 1.496477 -1.129320 -0.176477 5 8 0 2.112915 0.029470 0.289770 6 1 0 0.145537 1.234548 -1.926825 7 1 0 0.172166 -1.271207 -1.882173 8 8 0 1.944158 -2.216461 0.059141 9 8 0 1.884220 2.268189 0.020737 10 6 0 -1.025631 -0.774569 1.432420 11 6 0 -1.085616 0.779805 1.440587 12 6 0 -1.302158 1.318979 0.024355 13 6 0 -2.398003 0.622509 -0.683661 14 6 0 -2.335140 -0.722979 -0.691999 15 6 0 -1.164700 -1.324492 0.001109 16 1 0 -1.918038 1.122999 2.066216 17 1 0 -0.177946 1.214374 1.871923 18 1 0 -0.095617 -1.135942 1.886028 19 1 0 -1.842244 -1.188526 2.033280 20 1 0 -3.160928 1.181650 -1.219541 21 1 0 -3.047149 -1.343708 -1.229760 22 1 0 -1.118738 -2.413434 -0.034236 23 1 0 -1.289324 2.405342 -0.047526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406071 0.8718359 0.6595843 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0280752093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721788119 A.U. after 10 cycles Convg = 0.9147D-08 -V/T = 2.0096 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 -0.000235248 0.000110236 -0.000325907 2 6 0.006466544 -0.038311083 -0.025170575 3 6 -0.018894762 -0.026226799 -0.020482600 4 6 -0.000031647 -0.000491921 0.000289787 5 8 0.000043607 -0.000151955 0.000133835 6 1 0.000056050 -0.000479216 -0.001315922 7 1 0.000110593 0.000999289 0.000219353 8 8 0.000083765 -0.000025283 -0.000099344 9 8 -0.000035112 0.000010130 0.000231038 10 6 -0.000275576 0.000969175 -0.000604981 11 6 0.000257973 0.000437889 -0.000001906 12 6 -0.005761580 0.037408568 0.026677720 13 6 0.000610694 0.000547199 0.000238048 14 6 -0.000363039 -0.000002868 -0.000484160 15 6 0.018084145 0.026158191 0.020844102 16 1 0.000033114 -0.000071136 0.000101283 17 1 -0.000146984 0.000011997 -0.000141865 18 1 -0.000089021 -0.000679404 0.000158922 19 1 0.000059178 -0.000134918 -0.000004193 20 1 0.000018864 -0.000041090 -0.000018106 21 1 -0.000008021 -0.000010108 -0.000045732 22 1 0.000007145 -0.000072515 -0.000199586 23 1 0.000009318 0.000045622 0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.038311083 RMS 0.010218319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023892310 RMS 0.003119873 Search for a local minimum. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 DE= -3.46D-05 DEPred=-2.71D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 4.86D-02 DXNew= 1.2613D+00 1.4566D-01 Trust test= 1.27D+00 RLast= 4.86D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00577 0.00775 0.00869 0.00975 Eigenvalues --- 0.01233 0.01311 0.01440 0.01484 0.01911 Eigenvalues --- 0.02181 0.02477 0.02661 0.03025 0.03339 Eigenvalues --- 0.03728 0.03842 0.04156 0.04384 0.04832 Eigenvalues --- 0.05101 0.05409 0.05754 0.06236 0.06508 Eigenvalues --- 0.07164 0.07319 0.08133 0.08813 0.09479 Eigenvalues --- 0.10450 0.11357 0.12233 0.12585 0.14089 Eigenvalues --- 0.14474 0.16728 0.18668 0.20966 0.23039 Eigenvalues --- 0.24138 0.24653 0.25363 0.27046 0.28128 Eigenvalues --- 0.29526 0.31205 0.31738 0.32310 0.33457 Eigenvalues --- 0.34726 0.35394 0.35465 0.35957 0.35989 Eigenvalues --- 0.36057 0.41280 0.47295 0.51065 0.92513 Eigenvalues --- 0.966321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.53972641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28232 -0.08393 -0.24337 -0.13529 0.18027 Iteration 1 RMS(Cart)= 0.00374547 RMS(Int)= 0.00001995 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82704 -0.00035 0.00016 -0.00014 0.00002 2.82706 R2 2.64782 0.00049 0.00014 -0.00074 -0.00061 2.64721 R3 2.26638 -0.00009 -0.00017 0.00006 -0.00011 2.26627 R4 2.83255 0.00457 0.00188 0.00058 0.00246 2.83501 R5 2.05799 0.00640 -0.00106 -0.00137 -0.00244 2.05555 R6 3.63195 -0.02389 0.00000 0.00000 0.00000 3.63195 R7 2.85289 -0.00079 0.00075 -0.00223 -0.00149 2.85140 R8 2.05881 0.00409 0.00027 -0.00158 -0.00132 2.05749 R9 5.05496 -0.00836 0.00156 0.00151 0.00309 5.05804 R10 3.35448 -0.01761 0.00000 0.00000 0.00000 3.35448 R11 5.39660 -0.00179 0.00602 0.00450 0.01055 5.40715 R12 2.63220 0.00069 -0.00057 0.00015 -0.00043 2.63177 R13 2.26595 -0.00007 -0.00021 0.00026 0.00005 2.26600 R14 4.59404 -0.01162 -0.00179 -0.00539 -0.00716 4.58688 R15 5.47357 -0.00719 -0.00006 -0.00331 -0.00336 5.47021 R16 4.36555 -0.00860 0.00144 0.00250 0.00396 4.36951 R17 2.93957 -0.00227 -0.00041 -0.00032 -0.00073 2.93884 R18 2.90945 0.00200 0.00111 0.00048 0.00158 2.91103 R19 2.07119 -0.00233 -0.00079 -0.00093 -0.00171 2.06948 R20 2.06944 0.00006 0.00030 -0.00002 0.00028 2.06972 R21 2.89277 0.00069 0.00000 0.00075 0.00075 2.89353 R22 2.07192 -0.00001 -0.00008 -0.00003 -0.00010 2.07182 R23 2.06903 -0.00001 -0.00012 -0.00006 -0.00018 2.06884 R24 2.79477 0.00182 0.00040 0.00020 0.00060 2.79538 R25 2.05756 0.00000 0.00003 -0.00001 0.00002 2.05758 R26 2.54542 -0.00191 0.00071 0.00070 0.00142 2.54685 R27 2.05439 0.00003 -0.00005 0.00013 0.00009 2.05447 R28 2.81064 -0.00046 0.00086 -0.00053 0.00034 2.81098 R29 2.05403 -0.00001 -0.00003 -0.00004 -0.00006 2.05396 R30 2.06072 -0.00004 -0.00009 -0.00019 -0.00029 2.06043 A1 1.90155 -0.00020 0.00023 0.00002 0.00025 1.90179 A2 2.26794 -0.00001 0.00024 -0.00024 0.00000 2.26794 A3 2.11321 0.00023 -0.00049 0.00032 -0.00017 2.11304 A4 1.84948 -0.00039 0.00003 -0.00047 -0.00044 1.84904 A5 1.97379 -0.00095 0.00013 0.00032 0.00045 1.97424 A6 2.06330 -0.00148 -0.00082 0.00106 0.00025 2.06355 A7 1.82990 -0.00028 -0.00082 0.00036 -0.00046 1.82944 A8 2.03950 -0.00149 -0.00091 -0.00016 -0.00107 2.03843 A9 1.60037 -0.00047 0.00012 0.00003 0.00017 1.60054 A10 1.72838 -0.00040 0.00079 0.00104 0.00185 1.73023 A11 1.94984 0.00024 -0.00039 -0.00303 -0.00344 1.94640 A12 1.52631 -0.00253 0.00125 0.00096 0.00221 1.52852 A13 1.13424 -0.00223 0.00196 0.00156 0.00352 1.13777 A14 2.40701 0.00382 0.00078 0.00203 0.00281 2.40982 A15 2.48983 0.00270 -0.00004 -0.00034 -0.00035 2.48947 A16 1.90577 -0.00012 0.00081 0.00025 0.00105 1.90682 A17 2.25538 0.00013 -0.00036 -0.00015 -0.00051 2.25487 A18 2.12146 -0.00001 -0.00044 -0.00010 -0.00054 2.12092 A19 1.93108 0.00096 0.00017 0.00006 0.00021 1.93129 A20 0.87301 -0.00594 0.00068 0.00225 0.00293 0.87594 A21 1.16285 -0.00408 0.00155 0.00206 0.00362 1.16646 A22 0.83655 -0.00447 -0.00061 -0.00133 -0.00194 0.83460 A23 1.58679 -0.00195 -0.00146 -0.00061 -0.00208 1.58470 A24 0.68575 -0.00361 -0.00035 -0.00041 -0.00076 0.68499 A25 2.56564 -0.00194 -0.00233 -0.00029 -0.00257 2.56307 A26 1.93725 -0.00269 -0.00068 0.00028 -0.00040 1.93685 A27 1.93907 -0.00028 0.00026 0.00206 0.00234 1.94141 A28 1.92419 0.00284 0.00108 -0.00045 0.00057 1.92476 A29 1.92158 0.00070 0.00109 -0.00079 0.00029 1.92187 A30 1.88358 0.00161 -0.00217 -0.00011 -0.00227 1.88131 A31 1.85567 -0.00206 0.00038 -0.00110 -0.00066 1.85500 A32 1.93109 0.00110 0.00061 0.00044 0.00105 1.93214 A33 1.92309 -0.00008 -0.00035 0.00017 -0.00018 1.92291 A34 1.94627 -0.00059 -0.00006 -0.00114 -0.00120 1.94507 A35 1.88627 -0.00011 0.00020 -0.00113 -0.00094 1.88532 A36 1.91978 -0.00055 -0.00059 0.00142 0.00084 1.92062 A37 1.85498 0.00020 0.00018 0.00023 0.00040 1.85538 A38 2.27322 0.00437 -0.00113 0.00024 -0.00088 2.27234 A39 1.54544 -0.00223 0.00013 0.00249 0.00262 1.54806 A40 1.96260 -0.00170 0.00035 -0.00137 -0.00103 1.96157 A41 1.99417 -0.00057 -0.00068 -0.00037 -0.00104 1.99312 A42 2.03420 0.00004 0.00096 -0.00080 0.00017 2.03437 A43 1.73902 0.00075 -0.00109 0.00173 0.00064 1.73966 A44 1.87132 -0.00069 -0.00144 0.00845 0.00700 1.87832 A45 2.02505 -0.00226 -0.00053 0.00033 -0.00021 2.02484 A46 2.11037 0.00195 -0.00030 0.00021 -0.00009 2.11028 A47 2.14534 0.00019 0.00060 0.00027 0.00083 2.14618 A48 2.02397 0.00058 0.00001 0.00029 0.00030 2.02427 A49 2.14473 -0.00037 0.00007 -0.00081 -0.00075 2.14398 A50 2.11191 -0.00022 0.00007 0.00046 0.00052 2.11243 A51 2.34251 0.00423 0.00016 -0.00043 -0.00027 2.34224 A52 1.63701 -0.00101 0.00130 0.00358 0.00488 1.64189 A53 1.54301 -0.00064 0.00134 0.00097 0.00232 1.54533 A54 1.93891 -0.00102 -0.00089 -0.00306 -0.00395 1.93496 A55 1.96384 -0.00124 -0.00122 -0.00041 -0.00164 1.96220 A56 2.00636 -0.00001 -0.00013 0.00048 0.00034 2.00669 D1 -0.03928 -0.00050 0.00055 -0.00053 0.00002 -0.03926 D2 -2.32640 0.00249 0.00149 -0.00178 -0.00029 -2.32669 D3 3.13601 -0.00119 0.00098 -0.00359 -0.00261 3.13339 D4 0.84889 0.00180 0.00191 -0.00484 -0.00293 0.84596 D5 0.09869 0.00048 -0.00250 -0.00089 -0.00338 0.09530 D6 -3.07307 0.00109 -0.00286 0.00184 -0.00102 -3.07409 D7 -0.02845 0.00037 0.00143 0.00156 0.00299 -0.02546 D8 -2.19762 0.00127 0.00320 0.00532 0.00854 -2.18908 D9 1.50415 -0.00238 0.00275 0.00256 0.00531 1.50946 D10 1.12997 -0.00204 0.00359 0.00343 0.00702 1.13699 D11 2.20659 -0.00245 0.00100 0.00240 0.00341 2.21000 D12 0.03743 -0.00155 0.00277 0.00617 0.00896 0.04639 D13 -2.54399 -0.00520 0.00232 0.00341 0.00573 -2.53826 D14 -2.91817 -0.00486 0.00316 0.00427 0.00744 -2.91074 D15 -2.04811 -0.00011 -0.00191 -0.00060 -0.00249 -2.05060 D16 -2.58293 -0.00211 -0.00097 -0.00054 -0.00151 -2.58444 D17 2.06003 0.00267 -0.00136 -0.00116 -0.00251 2.05752 D18 1.52521 0.00067 -0.00041 -0.00111 -0.00153 1.52368 D19 0.08810 -0.00016 -0.00295 -0.00215 -0.00510 0.08300 D20 -3.09007 -0.00013 -0.00281 -0.00213 -0.00494 -3.09500 D21 2.31320 -0.00207 -0.00492 -0.00403 -0.00894 2.30426 D22 -0.86496 -0.00204 -0.00478 -0.00401 -0.00878 -0.87374 D23 -1.50152 0.00098 -0.00345 -0.00242 -0.00587 -1.50740 D24 1.60350 0.00101 -0.00330 -0.00240 -0.00571 1.59779 D25 -1.53821 0.00070 -0.00468 -0.00353 -0.00823 -1.54644 D26 1.56682 0.00073 -0.00454 -0.00352 -0.00807 1.55874 D27 -2.12263 -0.00155 0.00031 -0.00194 -0.00162 -2.12425 D28 2.05364 -0.00024 0.00244 0.00019 0.00264 2.05628 D29 0.10429 0.00049 0.00017 0.00087 0.00103 0.10532 D30 0.71314 0.00287 -0.00022 0.00144 0.00117 0.71431 D31 0.02309 -0.00053 -0.00204 -0.00111 -0.00315 0.01994 D32 2.17189 0.00038 -0.00083 0.00059 -0.00024 2.17164 D33 2.31489 -0.00072 -0.00587 -0.00382 -0.00963 2.30527 D34 1.85200 -0.00083 -0.00283 -0.00073 -0.00358 1.84843 D35 -2.28238 0.00008 -0.00161 0.00097 -0.00067 -2.28305 D36 -2.13938 -0.00102 -0.00666 -0.00344 -0.01005 -2.14943 D37 -2.33295 -0.00136 -0.00146 -0.00319 -0.00465 -2.33760 D38 -0.18415 -0.00045 -0.00025 -0.00149 -0.00174 -0.18589 D39 -0.04114 -0.00155 -0.00530 -0.00590 -0.01113 -0.05227 D40 -0.11782 -0.00026 0.00341 0.00190 0.00531 -0.11251 D41 3.05702 -0.00029 0.00328 0.00189 0.00517 3.06218 D42 0.15451 0.00016 -0.00198 -0.00097 -0.00295 0.15156 D43 2.26860 -0.00071 -0.00332 0.00105 -0.00228 2.26632 D44 -1.13282 -0.00125 -0.00147 0.00197 0.00050 -1.13233 D45 2.89836 -0.00155 -0.00088 -0.00324 -0.00414 2.89422 D46 -0.16997 -0.00039 -0.00008 -0.00099 -0.00111 -0.17108 D47 2.00456 -0.00006 0.00020 -0.00177 -0.00159 2.00296 D48 -2.27310 -0.00011 0.00016 -0.00123 -0.00110 -2.27420 D49 0.62951 -0.00283 0.00293 0.00106 0.00400 0.63350 D50 2.71440 -0.00232 0.00334 0.00004 0.00337 2.71777 D51 -1.51324 -0.00249 0.00330 -0.00028 0.00301 -1.51022 D52 0.02530 0.00134 0.00396 0.00209 0.00605 0.03135 D53 2.11019 0.00185 0.00437 0.00108 0.00543 2.11562 D54 -2.11744 0.00168 0.00433 0.00075 0.00507 -2.11237 D55 2.16965 0.00014 0.00506 0.00273 0.00779 2.17745 D56 -2.02864 0.00065 0.00547 0.00171 0.00717 -2.02147 D57 0.02691 0.00048 0.00543 0.00139 0.00681 0.03372 D58 -2.06089 -0.00080 0.00639 0.00235 0.00878 -2.05211 D59 0.02400 -0.00029 0.00680 0.00133 0.00816 0.03216 D60 2.07956 -0.00046 0.00676 0.00101 0.00780 2.08735 D61 0.08085 0.00051 0.00001 0.00033 0.00036 0.08120 D62 -1.98404 -0.00052 -0.00117 -0.00131 -0.00246 -1.98649 D63 2.02148 0.00145 0.00087 0.00105 0.00192 2.02340 D64 1.19380 -0.00273 -0.00207 -0.00169 -0.00373 1.19007 D65 -0.87109 -0.00375 -0.00324 -0.00332 -0.00655 -0.87763 D66 3.13443 -0.00178 -0.00121 -0.00097 -0.00217 3.13226 D67 -0.96062 -0.00101 -0.00270 -0.00394 -0.00664 -0.96726 D68 -3.02551 -0.00203 -0.00387 -0.00558 -0.00945 -3.03496 D69 0.98001 -0.00006 -0.00184 -0.00322 -0.00508 0.97493 D70 -2.97907 0.00017 -0.00255 -0.00214 -0.00473 -2.98381 D71 1.23923 -0.00086 -0.00372 -0.00378 -0.00754 1.23168 D72 -1.03844 0.00112 -0.00169 -0.00142 -0.00317 -1.04161 D73 -1.15324 -0.00076 -0.00237 -0.00057 -0.00294 -1.15618 D74 0.83711 0.00218 -0.00208 -0.00109 -0.00319 0.83392 D75 -3.07627 -0.00019 -0.00096 -0.00417 -0.00513 -3.08140 D76 3.02300 -0.00126 -0.00244 -0.00032 -0.00276 3.02025 D77 -1.26983 0.00168 -0.00215 -0.00085 -0.00300 -1.27283 D78 1.09997 -0.00069 -0.00103 -0.00392 -0.00495 1.09503 D79 1.00483 -0.00113 -0.00243 -0.00073 -0.00316 1.00167 D80 2.99518 0.00180 -0.00215 -0.00125 -0.00340 2.99178 D81 -0.91820 -0.00056 -0.00103 -0.00432 -0.00535 -0.92355 D82 -0.89382 -0.00334 -0.00058 0.00160 0.00103 -0.89279 D83 2.32045 -0.00156 0.00292 -0.01050 -0.00759 2.31287 D84 3.03842 -0.00061 -0.00095 0.00456 0.00361 3.04203 D85 -0.03050 0.00118 0.00255 -0.00755 -0.00500 -0.03550 D86 1.00003 -0.00015 0.00013 -0.00341 -0.00328 0.99675 D87 -2.06493 0.00006 -0.00194 -0.00247 -0.00440 -2.06934 D88 -0.00987 0.00141 0.00128 -0.00317 -0.00190 -0.01178 D89 -3.07483 0.00162 -0.00079 -0.00224 -0.00303 -3.07787 D90 3.05744 -0.00034 -0.00233 0.00919 0.00686 3.06430 D91 -0.00752 -0.00013 -0.00439 0.01013 0.00574 -0.00178 D92 -1.54855 -0.00090 -0.00020 0.00388 0.00369 -1.54486 D93 0.90842 0.00297 0.00039 0.00406 0.00444 0.91286 D94 -3.11950 0.00028 -0.00227 0.00111 -0.00117 -3.12067 D95 1.51797 -0.00111 0.00183 0.00290 0.00473 1.52270 D96 -2.30825 0.00275 0.00241 0.00308 0.00548 -2.30277 D97 -0.05298 0.00006 -0.00025 0.00013 -0.00012 -0.05311 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.017831 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-1.715280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437627 1.211089 0.183062 2 6 0 0.819532 0.052708 0.900127 3 6 0 -0.654866 0.327855 0.933393 4 6 0 -0.812885 1.667161 0.256591 5 8 0 0.423236 2.083916 -0.231118 6 1 0 1.319626 -0.186271 1.836072 7 1 0 -1.134578 0.315153 1.910711 8 8 0 -1.805684 2.317734 0.086340 9 8 0 2.587789 1.432172 -0.074752 10 6 0 -1.000490 -0.799689 -1.469394 11 6 0 0.514553 -1.141001 -1.551244 12 6 0 1.058358 -1.524328 -0.172160 13 6 0 0.196339 -2.507053 0.520192 14 6 0 -1.113215 -2.196940 0.592862 15 6 0 -1.510964 -0.901000 -0.019519 16 1 0 0.675063 -1.989347 -2.226927 17 1 0 1.091135 -0.306525 -1.963261 18 1 0 -1.204553 0.198225 -1.871659 19 1 0 -1.581046 -1.500902 -2.078349 20 1 0 0.622149 -3.390097 0.990170 21 1 0 -1.835438 -2.809962 1.125753 22 1 0 -2.570154 -0.657004 0.066546 23 1 0 2.129714 -1.717622 -0.152832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496018 0.000000 3 C 2.391992 1.500220 0.000000 4 C 2.297437 2.384404 1.508897 0.000000 5 O 1.400843 2.358510 2.366883 1.392673 0.000000 6 H 2.167714 1.087749 2.231092 3.236908 3.198521 7 H 3.225478 2.215559 1.088777 2.160445 3.184766 8 O 3.428277 3.561509 2.449795 1.199116 2.263523 9 O 1.199257 2.445412 3.570809 3.424849 2.265946 10 C 3.566267 3.107039 2.676602 3.016549 3.446085 11 C 3.064672 2.743570 3.114242 3.593903 3.485852 12 C 2.784338 1.921947 2.754626 3.724376 3.664188 13 C 3.934341 2.661785 2.988644 4.302567 4.657568 14 C 4.276611 2.981751 2.588559 3.890315 4.622267 15 C 3.632650 2.680768 1.775113 2.675630 3.563091 16 H 4.078277 3.737557 4.138328 4.663893 4.542922 17 H 2.651399 2.898587 3.441156 3.528239 3.026651 18 H 3.496983 3.435243 2.861341 2.615459 2.982768 19 H 4.645564 4.128898 3.643179 4.009817 4.503368 20 H 4.742082 3.449634 3.931560 5.307855 5.612123 21 H 5.269770 3.910838 3.358072 4.673937 5.558124 22 H 4.423309 3.562095 2.321573 2.919907 4.069598 23 H 3.028061 2.441182 3.621843 4.503695 4.167719 6 7 8 9 10 6 H 0.000000 7 H 2.506015 0.000000 8 O 4.370259 2.790885 0.000000 9 O 2.806928 4.364150 4.484727 0.000000 10 C 4.084767 3.561735 3.575888 4.449941 0.000000 11 C 3.610203 4.101847 4.475269 3.619331 1.555168 12 C 2.427273 3.539916 4.799062 3.330096 2.539049 13 C 2.894709 3.416099 5.241650 4.646556 2.882003 14 C 3.392208 2.836863 4.595471 5.226241 2.493575 15 C 3.459232 2.312245 3.233931 4.716621 1.540450 16 H 4.491604 5.070065 5.482358 4.471819 2.190118 17 H 3.808097 4.510868 4.413520 2.971449 2.204996 18 H 4.501842 3.784823 2.947446 4.374170 1.095122 19 H 5.046270 4.405676 4.395261 5.476907 1.095249 20 H 3.386225 4.202662 6.268223 5.315268 3.923343 21 H 4.164461 3.297530 5.232067 6.245146 3.387200 22 H 4.299209 2.531188 3.071461 5.566776 2.200754 23 H 2.637616 4.364170 5.641689 3.183885 3.517685 11 12 13 14 15 11 C 0.000000 12 C 1.531188 0.000000 13 C 2.501641 1.479249 0.000000 14 C 2.891683 2.398624 1.347733 0.000000 15 C 2.550785 2.648254 2.405323 1.487506 0.000000 16 H 1.096358 2.141314 2.836170 3.345481 3.291787 17 H 1.094785 2.166139 3.436644 3.868668 3.301886 18 H 2.202616 3.313042 3.873239 3.437880 2.175455 19 H 2.190640 3.255850 3.305126 2.799769 2.145595 20 H 3.395408 2.241068 1.087180 2.143121 3.430051 21 H 3.933726 3.422206 2.141630 1.086911 2.249682 22 H 3.516663 3.738359 3.358863 2.184281 1.090333 23 H 2.212870 1.088825 2.194106 3.361903 3.733521 16 17 18 19 20 16 H 0.000000 17 H 1.753432 0.000000 18 H 2.905966 2.352307 0.000000 19 H 2.313154 2.929220 1.752569 0.000000 20 H 3.509218 4.295476 4.939935 4.223617 0.000000 21 H 4.268078 4.937006 4.293213 3.470537 2.528770 22 H 4.191251 4.200951 2.520500 2.508201 4.302753 23 H 2.547884 2.519423 4.212145 4.186206 2.525149 21 22 23 21 H 0.000000 22 H 2.509373 0.000000 23 H 4.307020 4.823048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.470778 1.165347 -0.204773 2 6 0 0.247686 0.745024 -0.956733 3 6 0 0.239387 -0.754831 -0.924649 4 6 0 1.494478 -1.131796 -0.176708 5 8 0 2.117019 0.024198 0.287684 6 1 0 0.147812 1.239651 -1.920355 7 1 0 0.177418 -1.265926 -1.884012 8 8 0 1.937146 -2.220692 0.060420 9 8 0 1.894829 2.263682 0.023388 10 6 0 -1.034151 -0.777046 1.429454 11 6 0 -1.085109 0.777243 1.441140 12 6 0 -1.299488 1.322476 0.026468 13 6 0 -2.397580 0.630901 -0.683527 14 6 0 -2.338646 -0.715496 -0.694792 15 6 0 -1.168824 -1.322366 -0.004936 16 1 0 -1.915509 1.123637 2.067596 17 1 0 -0.174677 1.204312 1.873898 18 1 0 -0.111028 -1.147091 1.887932 19 1 0 -1.857930 -1.188361 2.022563 20 1 0 -3.163097 1.193993 -1.211609 21 1 0 -3.054337 -1.332355 -1.232050 22 1 0 -1.126698 -2.411267 -0.041625 23 1 0 -1.285100 2.409179 -0.039933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411119 0.8703938 0.6585584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7794833440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721804369 A.U. after 9 cycles Convg = 0.9731D-08 -V/T = 2.0096 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 -0.000143538 0.000042595 -0.000149236 2 6 0.005530873 -0.038534176 -0.025628791 3 6 -0.018027597 -0.026784516 -0.020766788 4 6 -0.000242659 -0.000208220 -0.000215261 5 8 0.000038821 -0.000203982 -0.000002608 6 1 0.000388531 -0.000429174 -0.000486732 7 1 -0.000203460 0.000625186 0.000657230 8 8 0.000008191 0.000038813 -0.000021006 9 8 0.000113265 -0.000048779 0.000137850 10 6 -0.000594845 0.000423292 -0.000016148 11 6 0.000281065 0.000306441 -0.000173118 12 6 -0.006081140 0.037793154 0.026336306 13 6 -0.000104002 0.000773927 -0.000162400 14 6 0.000552134 0.000019447 0.000033728 15 6 0.018342539 0.026148799 0.020375215 16 1 0.000029092 -0.000029915 -0.000031452 17 1 0.000030004 -0.000001146 -0.000108527 18 1 0.000041784 -0.000051485 0.000011165 19 1 0.000181472 -0.000099773 -0.000027755 20 1 -0.000029984 0.000104479 0.000170082 21 1 -0.000059687 -0.000005104 -0.000054054 22 1 -0.000062867 -0.000019716 -0.000009956 23 1 0.000012009 0.000139853 0.000132258 ------------------------------------------------------------------- Cartesian Forces: Max 0.038534176 RMS 0.010246084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024155351 RMS 0.003154322 Search for a local minimum. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 DE= -1.63D-05 DEPred=-1.72D-05 R= 9.47D-01 SS= 1.41D+00 RLast= 5.43D-02 DXNew= 1.2613D+00 1.6281D-01 Trust test= 9.47D-01 RLast= 5.43D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.00641 0.00806 0.00829 0.00951 Eigenvalues --- 0.01301 0.01380 0.01437 0.01577 0.02018 Eigenvalues --- 0.02165 0.02425 0.02549 0.02833 0.03292 Eigenvalues --- 0.03730 0.03801 0.04217 0.04372 0.04828 Eigenvalues --- 0.04861 0.05445 0.05885 0.06233 0.06848 Eigenvalues --- 0.07100 0.07299 0.08121 0.08964 0.09531 Eigenvalues --- 0.10593 0.11331 0.11991 0.12628 0.14192 Eigenvalues --- 0.15040 0.16687 0.18487 0.20980 0.22954 Eigenvalues --- 0.23982 0.24409 0.25636 0.26823 0.28987 Eigenvalues --- 0.29156 0.31216 0.31672 0.32423 0.33419 Eigenvalues --- 0.34267 0.34945 0.35445 0.35935 0.35971 Eigenvalues --- 0.36001 0.41002 0.48735 0.51990 0.92530 Eigenvalues --- 0.968251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.26137235D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81885 0.61482 -0.30732 -0.39361 0.26727 Iteration 1 RMS(Cart)= 0.00239340 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82706 -0.00038 -0.00003 0.00002 -0.00001 2.82705 R2 2.64721 0.00062 0.00017 -0.00085 -0.00067 2.64654 R3 2.26627 0.00006 -0.00011 0.00004 -0.00007 2.26620 R4 2.83501 0.00399 0.00103 0.00039 0.00140 2.83641 R5 2.05555 0.00685 -0.00027 -0.00036 -0.00063 2.05492 R6 3.63195 -0.02416 0.00000 0.00000 0.00000 3.63196 R7 2.85140 -0.00032 0.00093 0.00027 0.00121 2.85261 R8 2.05749 0.00457 0.00031 0.00093 0.00123 2.05872 R9 5.05804 -0.00856 -0.00004 0.00036 0.00034 5.05838 R10 3.35448 -0.01784 -0.00001 0.00000 -0.00001 3.35447 R11 5.40715 -0.00180 -0.00154 0.00615 0.00462 5.41177 R12 2.63177 0.00078 -0.00025 0.00054 0.00029 2.63207 R13 2.26600 0.00002 -0.00026 0.00001 -0.00024 2.26576 R14 4.58688 -0.01131 -0.00011 -0.00398 -0.00410 4.58278 R15 5.47021 -0.00738 0.00368 -0.00755 -0.00385 5.46636 R16 4.36951 -0.00863 0.00295 0.00146 0.00443 4.37394 R17 2.93884 -0.00228 0.00015 -0.00017 -0.00003 2.93881 R18 2.91103 0.00195 0.00096 0.00089 0.00183 2.91286 R19 2.06948 -0.00182 -0.00115 0.00038 -0.00077 2.06871 R20 2.06972 -0.00002 0.00023 0.00014 0.00037 2.07010 R21 2.89353 0.00061 -0.00023 0.00033 0.00009 2.89361 R22 2.07182 0.00004 -0.00002 0.00010 0.00008 2.07190 R23 2.06884 0.00006 -0.00006 -0.00001 -0.00006 2.06878 R24 2.79538 0.00193 0.00002 -0.00067 -0.00065 2.79472 R25 2.05758 -0.00001 0.00003 0.00002 0.00005 2.05763 R26 2.54685 -0.00272 0.00029 -0.00026 0.00005 2.54689 R27 2.05447 -0.00002 -0.00007 0.00004 -0.00003 2.05444 R28 2.81098 -0.00055 0.00027 0.00014 0.00042 2.81140 R29 2.05396 0.00001 -0.00001 0.00002 0.00001 2.05398 R30 2.06043 0.00005 -0.00002 0.00003 0.00000 2.06043 A1 1.90179 -0.00025 0.00022 0.00019 0.00041 1.90220 A2 2.26794 -0.00004 -0.00004 -0.00052 -0.00056 2.26738 A3 2.11304 0.00030 -0.00018 0.00032 0.00014 2.11318 A4 1.84904 -0.00021 -0.00001 -0.00006 -0.00007 1.84896 A5 1.97424 -0.00101 -0.00045 -0.00035 -0.00079 1.97345 A6 2.06355 -0.00155 0.00060 0.00291 0.00350 2.06705 A7 1.82944 -0.00024 -0.00043 -0.00013 -0.00054 1.82890 A8 2.03843 -0.00158 -0.00125 -0.00036 -0.00160 2.03684 A9 1.60054 -0.00036 0.00021 0.00039 0.00059 1.60113 A10 1.73023 -0.00030 -0.00008 0.00164 0.00156 1.73179 A11 1.94640 0.00040 -0.00006 -0.00001 -0.00011 1.94630 A12 1.52852 -0.00267 -0.00079 -0.00067 -0.00145 1.52707 A13 1.13777 -0.00246 -0.00064 -0.00016 -0.00082 1.13694 A14 2.40982 0.00374 0.00203 0.00061 0.00266 2.41249 A15 2.48947 0.00268 0.00173 -0.00119 0.00059 2.49007 A16 1.90682 -0.00028 0.00019 -0.00016 0.00002 1.90684 A17 2.25487 0.00017 0.00000 0.00051 0.00052 2.25539 A18 2.12092 0.00011 -0.00019 -0.00032 -0.00051 2.12042 A19 1.93129 0.00094 0.00008 0.00008 0.00015 1.93144 A20 0.87594 -0.00617 0.00002 0.00174 0.00178 0.87772 A21 1.16646 -0.00422 -0.00023 0.00191 0.00169 1.16815 A22 0.83460 -0.00451 -0.00128 -0.00054 -0.00183 0.83277 A23 1.58470 -0.00194 -0.00082 -0.00018 -0.00100 1.58370 A24 0.68499 -0.00364 0.00011 -0.00002 0.00009 0.68509 A25 2.56307 -0.00191 0.00088 -0.00020 0.00071 2.56377 A26 1.93685 -0.00269 -0.00128 0.00102 -0.00022 1.93662 A27 1.94141 -0.00038 -0.00022 0.00045 0.00022 1.94163 A28 1.92476 0.00280 -0.00071 -0.00030 -0.00098 1.92378 A29 1.92187 0.00076 0.00030 0.00105 0.00135 1.92322 A30 1.88131 0.00167 0.00079 -0.00034 0.00041 1.88172 A31 1.85500 -0.00202 0.00126 -0.00203 -0.00080 1.85421 A32 1.93214 0.00085 0.00067 -0.00108 -0.00040 1.93174 A33 1.92291 -0.00007 -0.00077 0.00028 -0.00050 1.92241 A34 1.94507 -0.00039 0.00039 0.00009 0.00048 1.94555 A35 1.88532 0.00007 0.00029 0.00031 0.00060 1.88592 A36 1.92062 -0.00060 -0.00084 0.00086 0.00001 1.92064 A37 1.85538 0.00012 0.00024 -0.00042 -0.00018 1.85520 A38 2.27234 0.00463 -0.00098 0.00086 -0.00012 2.27222 A39 1.54806 -0.00237 -0.00120 -0.00203 -0.00323 1.54483 A40 1.96157 -0.00156 0.00026 0.00150 0.00175 1.96332 A41 1.99312 -0.00061 -0.00006 -0.00043 -0.00050 1.99262 A42 2.03437 -0.00002 0.00032 0.00122 0.00155 2.03592 A43 1.73966 0.00080 -0.00080 0.00068 -0.00012 1.73955 A44 1.87832 -0.00092 -0.00211 -0.00280 -0.00491 1.87340 A45 2.02484 -0.00221 -0.00055 0.00036 -0.00018 2.02466 A46 2.11028 0.00203 -0.00017 -0.00038 -0.00055 2.10973 A47 2.14618 0.00007 0.00042 -0.00009 0.00033 2.14651 A48 2.02427 0.00056 -0.00006 -0.00007 -0.00013 2.02414 A49 2.14398 -0.00032 0.00032 0.00015 0.00046 2.14444 A50 2.11243 -0.00026 -0.00011 -0.00004 -0.00016 2.11227 A51 2.34224 0.00437 -0.00096 -0.00028 -0.00125 2.34099 A52 1.64189 -0.00121 0.00010 0.00090 0.00101 1.64290 A53 1.54533 -0.00075 0.00024 0.00096 0.00121 1.54654 A54 1.93496 -0.00090 0.00110 -0.00070 0.00039 1.93535 A55 1.96220 -0.00120 -0.00049 -0.00065 -0.00113 1.96108 A56 2.00669 -0.00007 -0.00017 0.00020 0.00002 2.00671 D1 -0.03926 -0.00057 0.00002 -0.00283 -0.00281 -0.04207 D2 -2.32669 0.00241 -0.00042 -0.00637 -0.00678 -2.33347 D3 3.13339 -0.00112 -0.00012 -0.00245 -0.00258 3.13082 D4 0.84596 0.00186 -0.00056 -0.00599 -0.00655 0.83941 D5 0.09530 0.00056 -0.00032 0.00212 0.00181 0.09711 D6 -3.07409 0.00105 -0.00018 0.00177 0.00158 -3.07251 D7 -0.02546 0.00041 0.00028 0.00240 0.00267 -0.02279 D8 -2.18908 0.00111 0.00154 0.00274 0.00428 -2.18479 D9 1.50946 -0.00245 -0.00049 0.00180 0.00131 1.51077 D10 1.13699 -0.00222 -0.00044 0.00258 0.00213 1.13911 D11 2.21000 -0.00239 0.00011 0.00415 0.00426 2.21427 D12 0.04639 -0.00168 0.00138 0.00449 0.00588 0.05226 D13 -2.53826 -0.00525 -0.00066 0.00355 0.00290 -2.53536 D14 -2.91074 -0.00502 -0.00060 0.00433 0.00372 -2.90702 D15 -2.05060 0.00002 -0.00035 0.00225 0.00191 -2.04869 D16 -2.58444 -0.00203 0.00007 0.00199 0.00204 -2.58239 D17 2.05752 0.00266 -0.00043 0.00008 -0.00035 2.05717 D18 1.52368 0.00061 -0.00001 -0.00018 -0.00022 1.52346 D19 0.08300 -0.00015 -0.00048 -0.00127 -0.00175 0.08125 D20 -3.09500 -0.00009 -0.00024 -0.00033 -0.00058 -3.09558 D21 2.30426 -0.00203 -0.00240 -0.00181 -0.00418 2.30008 D22 -0.87374 -0.00196 -0.00217 -0.00087 -0.00301 -0.87675 D23 -1.50740 0.00092 -0.00049 -0.00150 -0.00199 -1.50939 D24 1.59779 0.00099 -0.00026 -0.00056 -0.00082 1.59697 D25 -1.54644 0.00067 -0.00039 -0.00314 -0.00356 -1.54999 D26 1.55874 0.00073 -0.00015 -0.00220 -0.00238 1.55636 D27 -2.12425 -0.00153 -0.00061 0.00004 -0.00054 -2.12479 D28 2.05628 -0.00035 0.00099 0.00049 0.00148 2.05776 D29 0.10532 0.00047 0.00072 0.00113 0.00182 0.10715 D30 0.71431 0.00294 0.00207 0.00088 0.00291 0.71722 D31 0.01994 -0.00059 0.00039 -0.00335 -0.00295 0.01699 D32 2.17164 0.00036 -0.00070 -0.00128 -0.00197 2.16967 D33 2.30527 -0.00076 -0.00154 -0.00466 -0.00624 2.29903 D34 1.84843 -0.00086 -0.00003 -0.00351 -0.00354 1.84488 D35 -2.28305 0.00008 -0.00113 -0.00143 -0.00256 -2.28561 D36 -2.14943 -0.00104 -0.00197 -0.00481 -0.00683 -2.15626 D37 -2.33760 -0.00135 0.00002 -0.00400 -0.00396 -2.34156 D38 -0.18589 -0.00041 -0.00108 -0.00193 -0.00298 -0.18887 D39 -0.05227 -0.00153 -0.00192 -0.00531 -0.00725 -0.05952 D40 -0.11251 -0.00030 0.00050 -0.00052 -0.00002 -0.11253 D41 3.06218 -0.00036 0.00028 -0.00139 -0.00111 3.06108 D42 0.15156 0.00022 0.00137 0.00113 0.00251 0.15408 D43 2.26632 -0.00070 -0.00035 -0.00103 -0.00139 2.26494 D44 -1.13233 -0.00143 0.00012 0.00092 0.00104 -1.13129 D45 2.89422 -0.00150 0.00107 0.00199 0.00307 2.89729 D46 -0.17108 -0.00038 -0.00050 -0.00164 -0.00215 -0.17323 D47 2.00296 0.00001 0.00062 -0.00185 -0.00124 2.00173 D48 -2.27420 -0.00012 0.00046 -0.00159 -0.00112 -2.27533 D49 0.63350 -0.00290 0.00067 0.00239 0.00307 0.63657 D50 2.71777 -0.00232 0.00096 0.00226 0.00324 2.72101 D51 -1.51022 -0.00246 0.00100 0.00198 0.00300 -1.50723 D52 0.03135 0.00129 0.00043 0.00307 0.00349 0.03484 D53 2.11562 0.00188 0.00072 0.00295 0.00366 2.11929 D54 -2.11237 0.00173 0.00076 0.00266 0.00342 -2.10895 D55 2.17745 0.00009 -0.00024 0.00547 0.00522 2.18267 D56 -2.02147 0.00067 0.00005 0.00534 0.00539 -2.01608 D57 0.03372 0.00053 0.00009 0.00506 0.00515 0.03887 D58 -2.05211 -0.00088 0.00073 0.00304 0.00375 -2.04836 D59 0.03216 -0.00030 0.00102 0.00291 0.00393 0.03609 D60 2.08735 -0.00044 0.00107 0.00263 0.00368 2.09103 D61 0.08120 0.00053 0.00014 0.00077 0.00091 0.08211 D62 -1.98649 -0.00044 -0.00053 0.00043 -0.00011 -1.98660 D63 2.02340 0.00146 -0.00081 0.00131 0.00048 2.02388 D64 1.19007 -0.00273 0.00064 -0.00118 -0.00053 1.18954 D65 -0.87763 -0.00369 -0.00003 -0.00152 -0.00155 -0.87918 D66 3.13226 -0.00180 -0.00031 -0.00064 -0.00096 3.13130 D67 -0.96726 -0.00091 0.00157 -0.00320 -0.00160 -0.96886 D68 -3.03496 -0.00188 0.00091 -0.00354 -0.00262 -3.03758 D69 0.97493 0.00002 0.00063 -0.00266 -0.00204 0.97290 D70 -2.98381 0.00015 -0.00051 -0.00115 -0.00160 -2.98541 D71 1.23168 -0.00081 -0.00117 -0.00149 -0.00262 1.22906 D72 -1.04161 0.00108 -0.00146 -0.00061 -0.00203 -1.04365 D73 -1.15618 -0.00081 -0.00185 -0.00248 -0.00434 -1.16052 D74 0.83392 0.00215 0.00013 -0.00259 -0.00247 0.83145 D75 -3.08140 -0.00019 0.00083 0.00040 0.00122 -3.08018 D76 3.02025 -0.00127 -0.00150 -0.00237 -0.00387 3.01638 D77 -1.27283 0.00168 0.00048 -0.00248 -0.00200 -1.27483 D78 1.09503 -0.00066 0.00119 0.00051 0.00170 1.09672 D79 1.00167 -0.00113 -0.00149 -0.00251 -0.00399 0.99768 D80 2.99178 0.00182 0.00049 -0.00262 -0.00213 2.98965 D81 -0.92355 -0.00052 0.00120 0.00038 0.00157 -0.92198 D82 -0.89279 -0.00343 -0.00131 0.00040 -0.00090 -0.89369 D83 2.31287 -0.00155 0.00340 0.00223 0.00563 2.31849 D84 3.04203 -0.00073 -0.00184 -0.00189 -0.00374 3.03830 D85 -0.03550 0.00115 0.00286 -0.00006 0.00279 -0.03271 D86 0.99675 0.00009 0.00052 0.00144 0.00197 0.99872 D87 -2.06934 0.00025 -0.00157 0.00088 -0.00068 -2.07002 D88 -0.01178 0.00143 0.00216 0.00017 0.00233 -0.00944 D89 -3.07787 0.00159 0.00007 -0.00039 -0.00032 -3.07819 D90 3.06430 -0.00042 -0.00267 -0.00171 -0.00438 3.05992 D91 -0.00178 -0.00026 -0.00476 -0.00227 -0.00704 -0.00882 D92 -1.54486 -0.00103 -0.00075 -0.00052 -0.00127 -1.54613 D93 0.91286 0.00292 -0.00122 -0.00065 -0.00187 0.91099 D94 -3.12067 0.00036 -0.00106 -0.00201 -0.00307 -3.12374 D95 1.52270 -0.00120 0.00131 0.00004 0.00136 1.52406 D96 -2.30277 0.00276 0.00085 -0.00008 0.00076 -2.30201 D97 -0.05311 0.00020 0.00101 -0.00145 -0.00044 -0.05355 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.010906 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-1.114162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438870 1.210031 0.185331 2 6 0 0.819318 0.051525 0.900920 3 6 0 -0.655612 0.327976 0.933154 4 6 0 -0.811632 1.666778 0.253474 5 8 0 0.425856 2.082238 -0.232314 6 1 0 1.321276 -0.190373 1.834726 7 1 0 -1.134164 0.318560 1.911801 8 8 0 -1.803160 2.318373 0.080656 9 8 0 2.589791 1.431031 -0.068981 10 6 0 -1.002182 -0.800194 -1.469402 11 6 0 0.513518 -1.138414 -1.551589 12 6 0 1.056948 -1.524527 -0.173082 13 6 0 0.196228 -2.507943 0.519171 14 6 0 -1.113145 -2.197580 0.594458 15 6 0 -1.511937 -0.901868 -0.018268 16 1 0 0.675387 -1.984497 -2.229849 17 1 0 1.089108 -0.302028 -1.961022 18 1 0 -1.208855 0.195961 -1.873580 19 1 0 -1.580729 -1.503754 -2.077918 20 1 0 0.623954 -3.388438 0.992138 21 1 0 -1.835068 -2.811010 1.127298 22 1 0 -2.571420 -0.658924 0.067203 23 1 0 2.128896 -1.714654 -0.153722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496011 0.000000 3 C 2.392512 1.500961 0.000000 4 C 2.297394 2.385001 1.509535 0.000000 5 O 1.400489 2.358565 2.367557 1.392829 0.000000 6 H 2.166902 1.087414 2.233743 3.240165 3.199874 7 H 3.224271 2.215690 1.089427 2.161427 3.184565 8 O 3.427848 3.562138 2.450571 1.198987 2.263233 9 O 1.199222 2.445060 3.571224 3.424796 2.265692 10 C 3.569017 3.108330 2.676781 3.015056 3.446462 11 C 3.064043 2.743040 3.113055 3.589342 3.481490 12 C 2.784266 1.921950 2.754704 3.722630 3.662041 13 C 3.934328 2.661738 2.989891 4.302868 4.656954 14 C 4.276912 2.981075 2.588916 3.891072 4.622653 15 C 3.634396 2.681160 1.775110 2.676231 3.564513 16 H 4.076887 3.737354 4.138077 4.659391 4.537702 17 H 2.648677 2.896291 3.437617 3.520370 3.018785 18 H 3.503984 3.439797 2.863785 2.616380 2.987320 19 H 4.648108 4.129480 3.643849 4.009885 4.504663 20 H 4.739298 3.446714 3.930968 5.306764 5.609530 21 H 5.270175 3.910387 3.358876 4.675637 5.559155 22 H 4.425988 3.563275 2.322533 2.922403 4.072756 23 H 3.024049 2.438575 3.620376 4.499621 4.162080 6 7 8 9 10 6 H 0.000000 7 H 2.508813 0.000000 8 O 4.374091 2.792830 0.000000 9 O 2.803958 4.362216 4.484170 0.000000 10 C 4.085046 3.563926 3.573473 4.454416 0.000000 11 C 3.608100 4.102768 4.469966 3.620923 1.555151 12 C 2.425105 3.541848 4.797133 3.331032 2.538724 13 C 2.892671 3.420305 5.242439 4.646566 2.882189 14 C 3.390214 2.840211 4.597167 5.226730 2.494898 15 C 3.459322 2.314590 3.234896 4.719022 1.541421 16 H 4.489635 5.072653 5.476889 4.472150 2.189770 17 H 3.804481 4.508529 4.404562 2.972434 2.205302 18 H 4.505814 3.788103 2.945652 4.383114 1.094715 19 H 5.045334 4.408868 4.395176 5.481062 1.095448 20 H 3.379916 4.204593 6.268124 5.312041 3.924603 21 H 4.163016 3.301655 5.235175 6.245428 3.388205 22 H 4.300786 2.534506 3.074849 5.569968 2.200822 23 H 2.632414 4.364390 5.637491 3.180399 3.517229 11 12 13 14 15 11 C 0.000000 12 C 1.531235 0.000000 13 C 2.502864 1.478904 0.000000 14 C 2.893680 2.398213 1.347759 0.000000 15 C 2.551372 2.647800 2.405441 1.487728 0.000000 16 H 1.096401 2.141833 2.839137 3.349770 3.293564 17 H 1.094752 2.166164 3.437244 3.869563 3.301446 18 H 2.202454 3.314459 3.874353 3.439391 2.176987 19 H 2.190061 3.253640 3.303157 2.800290 2.146895 20 H 3.397846 2.240399 1.087162 2.143317 3.430158 21 H 3.935718 3.421957 2.141923 1.086917 2.249791 22 H 3.516708 3.737922 3.359021 2.184496 1.090335 23 H 2.212585 1.088850 2.194834 3.362116 3.732912 16 17 18 19 20 16 H 0.000000 17 H 1.753321 0.000000 18 H 2.903738 2.352930 0.000000 19 H 2.311765 2.930161 1.751878 0.000000 20 H 3.514954 4.296912 4.941604 4.223495 0.000000 21 H 4.272698 4.937968 4.294100 3.470882 2.529522 22 H 4.192296 4.200064 2.520724 2.509333 4.303042 23 H 2.548687 2.518532 4.212950 4.184296 2.525748 21 22 23 21 H 0.000000 22 H 2.509481 0.000000 23 H 4.307670 4.822483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.472585 1.163880 -0.204553 2 6 0 0.247933 0.746681 -0.955699 3 6 0 0.237780 -0.753963 -0.926531 4 6 0 1.492139 -1.133269 -0.177259 5 8 0 2.116223 0.021734 0.287995 6 1 0 0.146123 1.246565 -1.916022 7 1 0 0.177960 -1.261894 -1.888445 8 8 0 1.933848 -2.222523 0.059361 9 8 0 1.899122 2.261364 0.022885 10 6 0 -1.035777 -0.780778 1.427718 11 6 0 -1.080479 0.773645 1.444064 12 6 0 -1.297081 1.323291 0.031388 13 6 0 -2.397230 0.637231 -0.680056 14 6 0 -2.340603 -0.709224 -0.697565 15 6 0 -1.172199 -1.321248 -0.009383 16 1 0 -1.907599 1.121024 2.074377 17 1 0 -0.167255 1.196288 1.875197 18 1 0 -0.115543 -1.156045 1.886787 19 1 0 -1.862073 -1.189639 2.019388 20 1 0 -3.158810 1.204541 -1.209279 21 1 0 -3.058056 -1.322830 -1.236208 22 1 0 -1.133374 -2.410191 -0.048462 23 1 0 -1.277322 2.410115 -0.031994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410000 0.8703111 0.6586100 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7495761277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721815644 A.U. after 9 cycles Convg = 0.6157D-08 -V/T = 2.0096 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 -0.000187480 -0.000197777 -0.000118534 2 6 0.005134959 -0.038261774 -0.026024554 3 6 -0.017709936 -0.026705822 -0.020358465 4 6 0.000018520 -0.000319940 -0.000024217 5 8 -0.000103744 -0.000185010 0.000008964 6 1 0.000193727 -0.000387572 -0.000158917 7 1 -0.000194670 0.000577898 0.000202654 8 8 -0.000164388 -0.000000706 -0.000033830 9 8 0.000280928 0.000012455 0.000087593 10 6 -0.000614178 -0.000069840 0.000206031 11 6 0.000171663 0.000122325 -0.000121303 12 6 -0.005701946 0.038118695 0.026114296 13 6 -0.000046257 0.000949141 0.000191706 14 6 0.000475765 0.000044122 -0.000348046 15 6 0.018410765 0.026210693 0.019966706 16 1 0.000066039 -0.000027184 0.000006204 17 1 0.000021981 0.000014009 -0.000086129 18 1 -0.000007020 0.000239704 0.000090603 19 1 0.000159882 -0.000055708 0.000153601 20 1 -0.000103031 -0.000028352 0.000019821 21 1 -0.000015358 0.000043000 0.000026799 22 1 -0.000045058 0.000008866 0.000093009 23 1 -0.000041164 -0.000101221 0.000106010 ------------------------------------------------------------------- Cartesian Forces: Max 0.038261774 RMS 0.010217900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024087273 RMS 0.003145285 Search for a local minimum. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 DE= -1.13D-05 DEPred=-1.11D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.2613D+00 1.0099D-01 Trust test= 1.01D+00 RLast= 3.37D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00129 0.00604 0.00769 0.00830 0.00963 Eigenvalues --- 0.01169 0.01326 0.01483 0.01956 0.01986 Eigenvalues --- 0.02083 0.02278 0.02567 0.02774 0.03279 Eigenvalues --- 0.03730 0.03823 0.04228 0.04275 0.04663 Eigenvalues --- 0.04830 0.05460 0.05850 0.06281 0.06779 Eigenvalues --- 0.06969 0.07452 0.08014 0.09218 0.09726 Eigenvalues --- 0.10315 0.11336 0.12039 0.12775 0.14286 Eigenvalues --- 0.15127 0.16847 0.18641 0.21761 0.22588 Eigenvalues --- 0.23983 0.24408 0.25587 0.27561 0.28623 Eigenvalues --- 0.28883 0.31107 0.31674 0.32542 0.33342 Eigenvalues --- 0.33962 0.35089 0.35434 0.35904 0.35980 Eigenvalues --- 0.36124 0.41282 0.49190 0.56108 0.92528 Eigenvalues --- 0.979171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.13834971D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49781 -0.21103 -0.46020 0.07358 0.09984 Iteration 1 RMS(Cart)= 0.00239750 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000634 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82705 -0.00046 0.00002 -0.00086 -0.00083 2.82622 R2 2.64654 0.00068 -0.00065 0.00128 0.00064 2.64718 R3 2.26620 0.00025 0.00004 0.00000 0.00004 2.26624 R4 2.83641 0.00367 0.00058 0.00006 0.00063 2.83704 R5 2.05492 0.00697 -0.00069 -0.00027 -0.00097 2.05395 R6 3.63196 -0.02409 0.00000 0.00000 0.00000 3.63196 R7 2.85261 -0.00055 -0.00029 0.00038 0.00008 2.85269 R8 2.05872 0.00424 0.00042 0.00020 0.00061 2.05933 R9 5.05838 -0.00859 -0.00038 0.00250 0.00214 5.06052 R10 3.35447 -0.01778 0.00000 0.00000 0.00000 3.35447 R11 5.41177 -0.00185 -0.00066 0.00782 0.00717 5.41894 R12 2.63207 0.00071 0.00013 -0.00110 -0.00097 2.63110 R13 2.26576 0.00014 0.00001 -0.00006 -0.00006 2.26570 R14 4.58278 -0.01121 -0.00340 -0.00409 -0.00748 4.57530 R15 5.46636 -0.00739 -0.00176 -0.00702 -0.00878 5.45757 R16 4.37394 -0.00872 0.00341 0.00142 0.00484 4.37878 R17 2.93881 -0.00220 0.00000 0.00088 0.00088 2.93969 R18 2.91286 0.00154 0.00094 -0.00020 0.00074 2.91361 R19 2.06871 -0.00156 -0.00052 -0.00056 -0.00108 2.06763 R20 2.07010 -0.00014 0.00013 -0.00012 0.00001 2.07011 R21 2.89361 0.00051 0.00054 -0.00017 0.00036 2.89398 R22 2.07190 0.00002 0.00006 -0.00002 0.00004 2.07193 R23 2.06878 0.00006 -0.00003 -0.00001 -0.00004 2.06874 R24 2.79472 0.00195 -0.00020 -0.00054 -0.00075 2.79398 R25 2.05763 -0.00002 0.00000 -0.00002 -0.00002 2.05761 R26 2.54689 -0.00280 0.00013 -0.00036 -0.00023 2.54667 R27 2.05444 -0.00001 0.00003 -0.00001 0.00002 2.05446 R28 2.81140 -0.00074 -0.00022 -0.00048 -0.00070 2.81070 R29 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R30 2.06043 0.00005 -0.00005 0.00009 0.00004 2.06047 A1 1.90220 -0.00035 0.00031 -0.00023 0.00007 1.90228 A2 2.26738 0.00005 -0.00053 0.00051 -0.00003 2.26736 A3 2.11318 0.00032 0.00025 -0.00026 -0.00001 2.11318 A4 1.84896 -0.00011 -0.00040 0.00019 -0.00022 1.84875 A5 1.97345 -0.00098 -0.00089 0.00150 0.00061 1.97406 A6 2.06705 -0.00170 0.00242 0.00123 0.00365 2.07070 A7 1.82890 -0.00023 0.00007 -0.00010 -0.00003 1.82887 A8 2.03684 -0.00149 -0.00022 0.00104 0.00082 2.03765 A9 1.60113 -0.00040 -0.00015 0.00031 0.00015 1.60128 A10 1.73179 -0.00032 0.00034 0.00037 0.00072 1.73251 A11 1.94630 0.00035 -0.00129 0.00036 -0.00092 1.94537 A12 1.52707 -0.00262 -0.00102 -0.00227 -0.00328 1.52379 A13 1.13694 -0.00247 -0.00089 -0.00156 -0.00245 1.13449 A14 2.41249 0.00368 0.00226 -0.00002 0.00223 2.41472 A15 2.49007 0.00262 0.00057 -0.00123 -0.00067 2.48940 A16 1.90684 -0.00021 0.00000 0.00010 0.00010 1.90695 A17 2.25539 0.00001 0.00021 -0.00081 -0.00060 2.25479 A18 2.12042 0.00021 -0.00020 0.00063 0.00043 2.12084 A19 1.93144 0.00087 -0.00004 -0.00005 -0.00008 1.93136 A20 0.87772 -0.00618 0.00145 0.00180 0.00326 0.88098 A21 1.16815 -0.00423 0.00079 0.00199 0.00278 1.17093 A22 0.83277 -0.00448 -0.00147 -0.00062 -0.00209 0.83069 A23 1.58370 -0.00192 0.00017 -0.00121 -0.00102 1.58268 A24 0.68509 -0.00365 0.00022 -0.00078 -0.00056 0.68452 A25 2.56377 -0.00199 0.00017 -0.00177 -0.00157 2.56221 A26 1.93662 -0.00265 0.00029 -0.00108 -0.00076 1.93586 A27 1.94163 -0.00037 0.00066 -0.00019 0.00046 1.94209 A28 1.92378 0.00283 -0.00008 -0.00085 -0.00092 1.92286 A29 1.92322 0.00069 -0.00036 0.00190 0.00154 1.92475 A30 1.88172 0.00160 0.00003 -0.00132 -0.00131 1.88041 A31 1.85421 -0.00195 -0.00060 0.00161 0.00101 1.85521 A32 1.93174 0.00082 -0.00034 0.00071 0.00038 1.93212 A33 1.92241 -0.00003 -0.00006 -0.00043 -0.00048 1.92193 A34 1.94555 -0.00039 -0.00013 0.00012 -0.00002 1.94553 A35 1.88592 0.00006 -0.00036 -0.00041 -0.00078 1.88515 A36 1.92064 -0.00060 0.00093 -0.00028 0.00065 1.92129 A37 1.85520 0.00012 -0.00005 0.00025 0.00020 1.85540 A38 2.27222 0.00465 -0.00006 0.00068 0.00061 2.27284 A39 1.54483 -0.00227 -0.00144 0.00042 -0.00102 1.54381 A40 1.96332 -0.00165 0.00028 0.00032 0.00060 1.96393 A41 1.99262 -0.00054 -0.00006 0.00052 0.00046 1.99308 A42 2.03592 -0.00006 0.00064 -0.00093 -0.00029 2.03563 A43 1.73955 0.00074 0.00086 0.00042 0.00128 1.74083 A44 1.87340 -0.00083 -0.00007 -0.00106 -0.00113 1.87228 A45 2.02466 -0.00224 0.00009 0.00011 0.00021 2.02487 A46 2.10973 0.00207 -0.00010 0.00015 0.00005 2.10977 A47 2.14651 0.00005 0.00003 -0.00028 -0.00025 2.14625 A48 2.02414 0.00062 0.00013 0.00015 0.00029 2.02443 A49 2.14444 -0.00037 -0.00012 0.00001 -0.00011 2.14433 A50 2.11227 -0.00027 0.00002 -0.00019 -0.00017 2.11210 A51 2.34099 0.00441 -0.00129 0.00105 -0.00024 2.34075 A52 1.64290 -0.00121 0.00177 -0.00008 0.00169 1.64459 A53 1.54654 -0.00078 0.00117 -0.00227 -0.00111 1.54543 A54 1.93535 -0.00093 -0.00046 0.00026 -0.00020 1.93514 A55 1.96108 -0.00116 -0.00095 0.00113 0.00019 1.96126 A56 2.00671 -0.00010 0.00026 -0.00068 -0.00042 2.00629 D1 -0.04207 -0.00056 -0.00209 -0.00251 -0.00459 -0.04666 D2 -2.33347 0.00252 -0.00429 -0.00542 -0.00971 -2.34318 D3 3.13082 -0.00116 -0.00310 -0.00312 -0.00622 3.12460 D4 0.83941 0.00192 -0.00530 -0.00603 -0.01133 0.82808 D5 0.09711 0.00055 0.00146 0.00199 0.00346 0.10057 D6 -3.07251 0.00108 0.00235 0.00256 0.00491 -3.06759 D7 -0.02279 0.00040 0.00185 0.00207 0.00392 -0.01887 D8 -2.18479 0.00111 0.00361 0.00100 0.00461 -2.18019 D9 1.51077 -0.00242 0.00076 -0.00019 0.00057 1.51134 D10 1.13911 -0.00224 0.00100 0.00054 0.00153 1.14064 D11 2.21427 -0.00239 0.00216 0.00530 0.00745 2.22172 D12 0.05226 -0.00169 0.00392 0.00422 0.00814 0.06040 D13 -2.53536 -0.00521 0.00106 0.00303 0.00410 -2.53126 D14 -2.90702 -0.00503 0.00131 0.00376 0.00507 -2.90195 D15 -2.04869 0.00008 0.00102 0.00193 0.00295 -2.04574 D16 -2.58239 -0.00198 0.00072 0.00176 0.00247 -2.57992 D17 2.05717 0.00269 0.00028 -0.00087 -0.00060 2.05657 D18 1.52346 0.00063 -0.00001 -0.00105 -0.00107 1.52239 D19 0.08125 -0.00014 -0.00108 -0.00095 -0.00203 0.07923 D20 -3.09558 -0.00013 -0.00063 -0.00351 -0.00414 -3.09972 D21 2.30008 -0.00194 -0.00212 0.00050 -0.00161 2.29846 D22 -0.87675 -0.00193 -0.00168 -0.00205 -0.00373 -0.88048 D23 -1.50939 0.00095 -0.00064 -0.00069 -0.00132 -1.51071 D24 1.59697 0.00096 -0.00020 -0.00324 -0.00344 1.59353 D25 -1.54999 0.00070 -0.00120 -0.00105 -0.00227 -1.55226 D26 1.55636 0.00071 -0.00076 -0.00361 -0.00438 1.55198 D27 -2.12479 -0.00156 -0.00108 -0.00095 -0.00203 -2.12682 D28 2.05776 -0.00041 0.00005 -0.00189 -0.00184 2.05591 D29 0.10715 0.00045 0.00159 0.00157 0.00317 0.11032 D30 0.71722 0.00297 0.00310 0.00035 0.00343 0.72065 D31 0.01699 -0.00056 -0.00078 -0.00095 -0.00173 0.01526 D32 2.16967 0.00043 -0.00065 -0.00048 -0.00114 2.16854 D33 2.29903 -0.00071 -0.00027 -0.00769 -0.00796 2.29106 D34 1.84488 -0.00083 -0.00072 -0.00111 -0.00183 1.84305 D35 -2.28561 0.00016 -0.00059 -0.00064 -0.00124 -2.28685 D36 -2.15626 -0.00098 -0.00021 -0.00785 -0.00806 -2.16433 D37 -2.34156 -0.00138 -0.00273 -0.00342 -0.00616 -2.34772 D38 -0.18887 -0.00039 -0.00260 -0.00295 -0.00556 -0.19444 D39 -0.05952 -0.00153 -0.00222 -0.01016 -0.01239 -0.07191 D40 -0.11253 -0.00030 -0.00022 -0.00061 -0.00084 -0.11337 D41 3.06108 -0.00031 -0.00063 0.00174 0.00111 3.06218 D42 0.15408 0.00008 0.00232 -0.00056 0.00177 0.15585 D43 2.26494 -0.00065 0.00081 0.00090 0.00172 2.26665 D44 -1.13129 -0.00141 0.00212 0.00099 0.00312 -1.12817 D45 2.89729 -0.00149 0.00166 0.00158 0.00325 2.90054 D46 -0.17323 -0.00037 -0.00187 -0.00284 -0.00469 -0.17793 D47 2.00173 0.00001 -0.00140 -0.00173 -0.00313 1.99860 D48 -2.27533 -0.00015 -0.00105 -0.00257 -0.00362 -2.27894 D49 0.63657 -0.00291 0.00073 0.00085 0.00159 0.63816 D50 2.72101 -0.00234 0.00004 0.00051 0.00056 2.72157 D51 -1.50723 -0.00246 -0.00014 0.00062 0.00049 -1.50674 D52 0.03484 0.00130 0.00053 0.00201 0.00253 0.03737 D53 2.11929 0.00187 -0.00017 0.00167 0.00150 2.12079 D54 -2.10895 0.00175 -0.00034 0.00178 0.00143 -2.10752 D55 2.18267 0.00003 0.00074 0.00355 0.00429 2.18696 D56 -2.01608 0.00060 0.00005 0.00321 0.00326 -2.01282 D57 0.03887 0.00048 -0.00013 0.00332 0.00319 0.04206 D58 -2.04836 -0.00084 0.00035 0.00488 0.00524 -2.04312 D59 0.03609 -0.00026 -0.00034 0.00455 0.00421 0.04030 D60 2.09103 -0.00038 -0.00051 0.00466 0.00414 2.09518 D61 0.08211 0.00051 0.00077 0.00134 0.00209 0.08421 D62 -1.98660 -0.00046 -0.00037 0.00012 -0.00026 -1.98687 D63 2.02388 0.00146 0.00046 -0.00012 0.00033 2.02421 D64 1.18954 -0.00277 0.00084 -0.00008 0.00076 1.19029 D65 -0.87918 -0.00375 -0.00030 -0.00130 -0.00160 -0.88078 D66 3.13130 -0.00183 0.00053 -0.00154 -0.00100 3.13030 D67 -0.96886 -0.00094 0.00004 -0.00042 -0.00038 -0.96925 D68 -3.03758 -0.00191 -0.00110 -0.00164 -0.00274 -3.04032 D69 0.97290 0.00001 -0.00027 -0.00188 -0.00214 0.97075 D70 -2.98541 0.00013 0.00094 -0.00261 -0.00166 -2.98707 D71 1.22906 -0.00085 -0.00020 -0.00383 -0.00402 1.22504 D72 -1.04365 0.00108 0.00063 -0.00407 -0.00342 -1.04707 D73 -1.16052 -0.00067 -0.00159 -0.00072 -0.00230 -1.16282 D74 0.83145 0.00214 -0.00049 -0.00193 -0.00241 0.82904 D75 -3.08018 -0.00028 0.00073 -0.00244 -0.00171 -3.08189 D76 3.01638 -0.00117 -0.00109 -0.00036 -0.00145 3.01493 D77 -1.27483 0.00165 0.00001 -0.00157 -0.00156 -1.27639 D78 1.09672 -0.00078 0.00122 -0.00209 -0.00086 1.09586 D79 0.99768 -0.00102 -0.00133 -0.00027 -0.00161 0.99607 D80 2.98965 0.00180 -0.00023 -0.00148 -0.00171 2.98794 D81 -0.92198 -0.00063 0.00098 -0.00200 -0.00102 -0.92300 D82 -0.89369 -0.00343 0.00028 0.00077 0.00105 -0.89264 D83 2.31849 -0.00162 0.00001 0.00101 0.00103 2.31952 D84 3.03830 -0.00068 -0.00063 0.00061 -0.00003 3.03827 D85 -0.03271 0.00112 -0.00090 0.00085 -0.00005 -0.03275 D86 0.99872 0.00009 -0.00086 0.00126 0.00039 0.99912 D87 -2.07002 0.00031 -0.00142 0.00176 0.00035 -2.06967 D88 -0.00944 0.00141 -0.00050 0.00030 -0.00020 -0.00964 D89 -3.07819 0.00163 -0.00105 0.00080 -0.00025 -3.07843 D90 3.05992 -0.00035 -0.00023 0.00007 -0.00016 3.05976 D91 -0.00882 -0.00013 -0.00079 0.00057 -0.00021 -0.00903 D92 -1.54613 -0.00099 0.00083 -0.00095 -0.00011 -1.54624 D93 0.91099 0.00300 0.00021 0.00043 0.00064 0.91163 D94 -3.12374 0.00045 -0.00130 0.00165 0.00035 -3.12339 D95 1.52406 -0.00121 0.00137 -0.00144 -0.00006 1.52400 D96 -2.30201 0.00278 0.00075 -0.00006 0.00069 -2.30131 D97 -0.05355 0.00023 -0.00076 0.00116 0.00040 -0.05315 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.013767 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-7.848301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439552 1.209017 0.187531 2 6 0 0.819536 0.050665 0.902046 3 6 0 -0.655507 0.328312 0.934426 4 6 0 -0.811007 1.665150 0.250680 5 8 0 0.426440 2.079403 -0.234777 6 1 0 1.323836 -0.195841 1.832785 7 1 0 -1.134201 0.323104 1.913397 8 8 0 -1.803113 2.314628 0.073475 9 8 0 2.591170 1.432278 -0.061695 10 6 0 -1.003632 -0.799513 -1.469330 11 6 0 0.512915 -1.136049 -1.551658 12 6 0 1.056915 -1.524209 -0.173737 13 6 0 0.196432 -2.507212 0.518554 14 6 0 -1.112759 -2.196765 0.594536 15 6 0 -1.511998 -0.901191 -0.017291 16 1 0 0.675298 -1.981437 -2.230692 17 1 0 1.087559 -0.298707 -1.960409 18 1 0 -1.212228 0.194831 -1.875422 19 1 0 -1.580867 -1.506330 -2.075325 20 1 0 0.624060 -3.387916 0.991243 21 1 0 -1.834424 -2.810406 1.127482 22 1 0 -2.571494 -0.658663 0.069428 23 1 0 2.128759 -1.714878 -0.154643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495570 0.000000 3 C 2.392230 1.501295 0.000000 4 C 2.297185 2.385269 1.509578 0.000000 5 O 1.400825 2.358530 2.367269 1.392318 0.000000 6 H 2.166535 1.086903 2.235975 3.244056 3.202634 7 H 3.222989 2.216786 1.089752 2.161058 3.183526 8 O 3.427866 3.562351 2.450243 1.198957 2.263020 9 O 1.199243 2.444655 3.570982 3.424415 2.266006 10 C 3.570508 3.109689 2.677914 3.011661 3.443455 11 C 3.063130 2.742803 3.112905 3.584397 3.475742 12 C 2.783424 1.921949 2.755404 3.720386 3.658858 13 C 3.932591 2.660462 2.989807 4.300615 4.653756 14 C 4.275429 2.979810 2.588555 3.888917 4.619795 15 C 3.634085 2.680906 1.775111 2.673818 3.562131 16 H 4.075645 3.736883 4.138110 4.654450 4.531669 17 H 2.647787 2.896126 3.436787 3.514285 3.011692 18 H 3.509456 3.444296 2.867577 2.615937 2.988069 19 H 4.649360 4.129274 3.644284 4.007651 4.502708 20 H 4.737380 3.445288 3.930760 5.304840 5.606582 21 H 5.268604 3.908971 3.358373 4.674053 5.556751 22 H 4.426135 3.563072 2.322359 2.921006 4.071505 23 H 3.023449 2.438811 3.621164 4.497899 4.159432 6 7 8 9 10 6 H 0.000000 7 H 2.513513 0.000000 8 O 4.378977 2.792656 0.000000 9 O 2.801064 4.360005 4.484032 0.000000 10 C 4.084787 3.566533 3.566131 4.459252 0.000000 11 C 3.605002 4.104720 4.462311 3.624284 1.555619 12 C 2.421144 3.545375 4.793490 3.332763 2.539605 13 C 2.888023 3.424451 5.238933 4.646616 2.882372 14 C 3.387322 2.844222 4.593557 5.226823 2.494747 15 C 3.458649 2.317151 3.230245 4.720491 1.541814 16 H 4.485621 5.075301 5.468810 4.475328 2.189846 17 H 3.801937 4.508796 4.395702 2.976956 2.205685 18 H 4.509439 3.791793 2.939538 4.391664 1.094141 19 H 5.042618 4.410923 4.389357 5.485983 1.095454 20 H 3.374496 4.208744 6.265180 5.311542 3.924746 21 H 4.160290 3.305581 5.232389 6.245030 3.387822 22 H 4.300840 2.535725 3.070975 5.571565 2.201319 23 H 2.627782 4.367730 5.634587 3.182303 3.518262 11 12 13 14 15 11 C 0.000000 12 C 1.531427 0.000000 13 C 2.503203 1.478509 0.000000 14 C 2.893801 2.397928 1.347639 0.000000 15 C 2.551414 2.648006 2.405237 1.487359 0.000000 16 H 1.096420 2.141437 2.839737 3.350437 3.293985 17 H 1.094730 2.166792 3.437565 3.869337 3.300968 18 H 2.202767 3.316600 3.875110 3.439523 2.178021 19 H 2.189808 3.251806 3.299812 2.797138 2.146262 20 H 3.398471 2.240077 1.087171 2.143072 3.429823 21 H 3.935895 3.421595 2.141751 1.086917 2.249348 22 H 3.517016 3.738134 3.358610 2.183896 1.090354 23 H 2.213062 1.088838 2.194282 3.361684 3.733103 16 17 18 19 20 16 H 0.000000 17 H 1.753451 0.000000 18 H 2.902604 2.353683 0.000000 19 H 2.310876 2.931221 1.752086 0.000000 20 H 3.515917 4.297708 4.942246 4.219704 0.000000 21 H 4.273550 4.937782 4.293718 3.467402 2.529075 22 H 4.193083 4.199819 2.521607 2.509949 4.302340 23 H 2.548251 2.520005 4.215478 4.182563 2.525120 21 22 23 21 H 0.000000 22 H 2.508535 0.000000 23 H 4.307069 4.822673 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.474398 1.162073 -0.203496 2 6 0 0.248719 0.749390 -0.954584 3 6 0 0.236636 -0.751662 -0.930359 4 6 0 1.488401 -1.134936 -0.178688 5 8 0 2.113802 0.017444 0.289758 6 1 0 0.143512 1.255890 -1.910485 7 1 0 0.179641 -1.257309 -1.894014 8 8 0 1.925552 -2.225852 0.058586 9 8 0 1.905816 2.257990 0.022398 10 6 0 -1.036405 -0.785023 1.425374 11 6 0 -1.076089 0.769940 1.446964 12 6 0 -1.293827 1.325578 0.036600 13 6 0 -2.395112 0.644247 -0.676808 14 6 0 -2.341119 -0.702121 -0.699387 15 6 0 -1.173993 -1.319224 -0.014379 16 1 0 -1.901587 1.117380 2.079400 17 1 0 -0.161107 1.188164 1.878623 18 1 0 -0.119061 -1.165135 1.884871 19 1 0 -1.866229 -1.192277 2.013214 20 1 0 -3.155886 1.214792 -1.203726 21 1 0 -3.060121 -1.312210 -1.239956 22 1 0 -1.137783 -2.408093 -0.058260 23 1 0 -1.272406 2.412571 -0.023025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407363 0.8710930 0.6591152 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8697448063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721826302 A.U. after 9 cycles Convg = 0.8073D-08 -V/T = 2.0096 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 -0.000058168 0.000011855 0.000026167 2 6 0.004966985 -0.038147424 -0.026300972 3 6 -0.017520550 -0.026641335 -0.020362439 4 6 0.000040078 -0.000520400 -0.000062718 5 8 0.000155278 -0.000109820 -0.000016065 6 1 0.000100302 -0.000196001 0.000271382 7 1 -0.000133887 0.000335999 -0.000005306 8 8 -0.000244562 0.000154163 0.000015446 9 8 0.000209245 -0.000018023 -0.000036263 10 6 -0.000291471 -0.000657681 0.000611073 11 6 0.000045774 -0.000060482 -0.000146021 12 6 -0.005844808 0.038271545 0.025911009 13 6 -0.000034226 0.000711543 0.000182102 14 6 0.000373307 -0.000096338 -0.000269382 15 6 0.018234787 0.026320811 0.019981294 16 1 0.000068928 0.000028600 -0.000059162 17 1 0.000047443 0.000010236 -0.000044106 18 1 -0.000085287 0.000542031 0.000033819 19 1 0.000127208 0.000046189 0.000094558 20 1 -0.000089757 -0.000023896 0.000013983 21 1 -0.000010489 0.000044278 0.000045247 22 1 -0.000035156 0.000025278 0.000040361 23 1 -0.000020975 -0.000031129 0.000075992 ------------------------------------------------------------------- Cartesian Forces: Max 0.038271545 RMS 0.010215462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024049628 RMS 0.003135765 Search for a local minimum. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 DE= -1.07D-05 DEPred=-7.85D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.2613D+00 1.1910D-01 Trust test= 1.36D+00 RLast= 3.97D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00124 0.00616 0.00687 0.00815 0.00983 Eigenvalues --- 0.01089 0.01344 0.01497 0.01897 0.01982 Eigenvalues --- 0.02123 0.02280 0.02603 0.02929 0.03273 Eigenvalues --- 0.03733 0.03822 0.04208 0.04253 0.04729 Eigenvalues --- 0.04915 0.05480 0.05856 0.06284 0.06564 Eigenvalues --- 0.06952 0.07471 0.07941 0.09443 0.09642 Eigenvalues --- 0.10204 0.11328 0.12052 0.12706 0.14084 Eigenvalues --- 0.14572 0.17042 0.19075 0.21379 0.22347 Eigenvalues --- 0.23958 0.24397 0.25388 0.27986 0.28832 Eigenvalues --- 0.29402 0.30770 0.31788 0.32498 0.33573 Eigenvalues --- 0.33778 0.34970 0.35484 0.35860 0.35978 Eigenvalues --- 0.36083 0.41751 0.48685 0.55439 0.92762 Eigenvalues --- 0.980311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.02215155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29397 0.04830 -0.35101 -0.24804 0.25678 Iteration 1 RMS(Cart)= 0.00225499 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82622 -0.00032 -0.00002 -0.00019 -0.00021 2.82601 R2 2.64718 0.00057 0.00005 -0.00086 -0.00081 2.64637 R3 2.26624 0.00020 0.00004 0.00021 0.00025 2.26649 R4 2.83704 0.00344 0.00000 -0.00170 -0.00170 2.83533 R5 2.05395 0.00701 0.00015 -0.00045 -0.00030 2.05365 R6 3.63196 -0.02405 0.00000 0.00000 0.00000 3.63196 R7 2.85269 -0.00046 -0.00008 -0.00035 -0.00043 2.85226 R8 2.05933 0.00419 0.00067 -0.00046 0.00021 2.05954 R9 5.06052 -0.00864 0.00043 -0.00036 0.00008 5.06061 R10 3.35447 -0.01767 0.00000 0.00000 0.00000 3.35448 R11 5.41894 -0.00188 0.00179 0.00220 0.00399 5.42293 R12 2.63110 0.00091 -0.00007 0.00093 0.00085 2.63195 R13 2.26570 0.00029 -0.00001 0.00018 0.00018 2.26588 R14 4.57530 -0.01104 -0.00212 -0.00191 -0.00402 4.57128 R15 5.45757 -0.00729 -0.00363 -0.00394 -0.00757 5.45001 R16 4.37878 -0.00885 0.00174 0.00059 0.00235 4.38113 R17 2.93969 -0.00236 0.00022 0.00031 0.00053 2.94022 R18 2.91361 0.00152 0.00045 -0.00073 -0.00029 2.91332 R19 2.06763 -0.00123 -0.00005 0.00071 0.00068 2.06830 R20 2.07011 -0.00015 0.00000 -0.00023 -0.00024 2.06987 R21 2.89398 0.00041 0.00012 0.00014 0.00025 2.89423 R22 2.07193 0.00002 0.00005 0.00000 0.00005 2.07198 R23 2.06874 0.00005 0.00000 0.00011 0.00011 2.06885 R24 2.79398 0.00210 -0.00054 -0.00070 -0.00124 2.79274 R25 2.05761 -0.00001 0.00000 -0.00002 -0.00002 2.05758 R26 2.54667 -0.00274 -0.00046 0.00040 -0.00006 2.54661 R27 2.05446 -0.00001 0.00002 0.00001 0.00002 2.05448 R28 2.81070 -0.00063 -0.00051 -0.00019 -0.00070 2.81000 R29 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R30 2.06047 0.00004 0.00001 0.00002 0.00003 2.06050 A1 1.90228 -0.00038 0.00005 -0.00016 -0.00011 1.90216 A2 2.26736 0.00012 -0.00027 -0.00027 -0.00054 2.26681 A3 2.11318 0.00028 0.00025 0.00040 0.00065 2.11383 A4 1.84875 0.00003 -0.00022 0.00042 0.00020 1.84895 A5 1.97406 -0.00104 0.00058 -0.00047 0.00009 1.97415 A6 2.07070 -0.00176 0.00199 0.00145 0.00344 2.07414 A7 1.82887 -0.00032 0.00019 0.00021 0.00041 1.82927 A8 2.03765 -0.00149 0.00129 -0.00102 0.00027 2.03792 A9 1.60128 -0.00034 -0.00016 0.00125 0.00108 1.60236 A10 1.73251 -0.00026 0.00016 0.00197 0.00213 1.73463 A11 1.94537 0.00038 -0.00069 0.00000 -0.00068 1.94469 A12 1.52379 -0.00253 -0.00190 -0.00071 -0.00261 1.52118 A13 1.13449 -0.00244 -0.00172 -0.00061 -0.00233 1.13216 A14 2.41472 0.00358 0.00065 0.00038 0.00102 2.41574 A15 2.48940 0.00254 -0.00096 -0.00074 -0.00171 2.48769 A16 1.90695 -0.00017 -0.00014 -0.00035 -0.00049 1.90646 A17 2.25479 0.00003 -0.00009 0.00065 0.00056 2.25536 A18 2.12084 0.00014 0.00018 -0.00021 -0.00002 2.12082 A19 1.93136 0.00080 -0.00006 -0.00016 -0.00022 1.93114 A20 0.88098 -0.00624 0.00098 0.00079 0.00178 0.88276 A21 1.17093 -0.00420 0.00054 0.00103 0.00157 1.17250 A22 0.83069 -0.00437 -0.00069 -0.00033 -0.00102 0.82966 A23 1.58268 -0.00191 0.00007 -0.00069 -0.00061 1.58207 A24 0.68452 -0.00360 -0.00008 0.00002 -0.00006 0.68447 A25 2.56221 -0.00196 0.00011 0.00007 0.00019 2.56240 A26 1.93586 -0.00259 0.00034 0.00038 0.00073 1.93659 A27 1.94209 -0.00041 0.00003 0.00000 0.00002 1.94211 A28 1.92286 0.00283 -0.00032 -0.00021 -0.00052 1.92235 A29 1.92475 0.00067 0.00024 0.00008 0.00032 1.92507 A30 1.88041 0.00159 0.00016 -0.00010 0.00006 1.88047 A31 1.85521 -0.00194 -0.00050 -0.00016 -0.00067 1.85454 A32 1.93212 0.00078 -0.00064 -0.00036 -0.00100 1.93113 A33 1.92193 -0.00001 0.00013 0.00030 0.00042 1.92236 A34 1.94553 -0.00038 0.00016 0.00011 0.00027 1.94580 A35 1.88515 0.00013 -0.00008 0.00025 0.00018 1.88532 A36 1.92129 -0.00062 0.00059 0.00007 0.00067 1.92195 A37 1.85540 0.00009 -0.00014 -0.00037 -0.00051 1.85489 A38 2.27284 0.00473 0.00035 0.00079 0.00113 2.27396 A39 1.54381 -0.00230 -0.00163 -0.00082 -0.00245 1.54136 A40 1.96393 -0.00158 0.00100 -0.00004 0.00097 1.96489 A41 1.99308 -0.00058 0.00011 0.00076 0.00087 1.99394 A42 2.03563 -0.00010 0.00034 -0.00017 0.00016 2.03578 A43 1.74083 0.00075 0.00104 0.00038 0.00142 1.74224 A44 1.87228 -0.00086 -0.00191 0.00022 -0.00168 1.87059 A45 2.02487 -0.00230 0.00034 0.00016 0.00050 2.02537 A46 2.10977 0.00213 -0.00012 0.00055 0.00042 2.11020 A47 2.14625 0.00005 -0.00027 -0.00065 -0.00092 2.14533 A48 2.02443 0.00054 -0.00010 -0.00006 -0.00016 2.02426 A49 2.14433 -0.00033 0.00011 -0.00015 -0.00004 2.14429 A50 2.11210 -0.00022 -0.00002 0.00011 0.00010 2.11219 A51 2.34075 0.00435 -0.00028 -0.00020 -0.00049 2.34025 A52 1.64459 -0.00121 0.00088 0.00117 0.00205 1.64664 A53 1.54543 -0.00074 0.00043 -0.00006 0.00037 1.54580 A54 1.93514 -0.00091 0.00002 -0.00112 -0.00110 1.93404 A55 1.96126 -0.00118 -0.00083 -0.00015 -0.00098 1.96028 A56 2.00629 -0.00010 0.00001 0.00087 0.00087 2.00716 D1 -0.04666 -0.00054 -0.00165 -0.00212 -0.00377 -0.05042 D2 -2.34318 0.00256 -0.00454 -0.00403 -0.00857 -2.35175 D3 3.12460 -0.00108 -0.00251 -0.00094 -0.00345 3.12115 D4 0.82808 0.00202 -0.00540 -0.00286 -0.00826 0.81982 D5 0.10057 0.00054 0.00188 0.00133 0.00321 0.10377 D6 -3.06759 0.00102 0.00264 0.00026 0.00291 -3.06469 D7 -0.01887 0.00038 0.00083 0.00198 0.00281 -0.01606 D8 -2.18019 0.00111 0.00071 0.00249 0.00320 -2.17699 D9 1.51134 -0.00234 -0.00118 0.00158 0.00041 1.51174 D10 1.14064 -0.00223 -0.00091 0.00179 0.00088 1.14152 D11 2.22172 -0.00245 0.00300 0.00288 0.00588 2.22760 D12 0.06040 -0.00172 0.00288 0.00339 0.00626 0.06667 D13 -2.53126 -0.00516 0.00099 0.00248 0.00347 -2.52778 D14 -2.90195 -0.00505 0.00126 0.00269 0.00394 -2.89801 D15 -2.04574 0.00008 0.00236 0.00135 0.00371 -2.04203 D16 -2.57992 -0.00194 0.00187 0.00141 0.00329 -2.57664 D17 2.05657 0.00264 0.00034 -0.00012 0.00021 2.05678 D18 1.52239 0.00061 -0.00014 -0.00007 -0.00021 1.52218 D19 0.07923 -0.00011 0.00025 -0.00130 -0.00105 0.07817 D20 -3.09972 -0.00004 -0.00113 0.00157 0.00044 -3.09928 D21 2.29846 -0.00195 0.00157 -0.00243 -0.00087 2.29760 D22 -0.88048 -0.00187 0.00019 0.00044 0.00063 -0.87985 D23 -1.51071 0.00089 0.00092 -0.00240 -0.00147 -1.51218 D24 1.59353 0.00097 -0.00045 0.00047 0.00003 1.59356 D25 -1.55226 0.00061 0.00056 -0.00328 -0.00272 -1.55498 D26 1.55198 0.00069 -0.00081 -0.00041 -0.00122 1.55075 D27 -2.12682 -0.00158 -0.00105 -0.00079 -0.00184 -2.12866 D28 2.05591 -0.00035 -0.00174 -0.00030 -0.00204 2.05388 D29 0.11032 0.00043 0.00192 0.00061 0.00253 0.11285 D30 0.72065 0.00297 0.00207 0.00077 0.00280 0.72345 D31 0.01526 -0.00058 -0.00097 -0.00221 -0.00318 0.01207 D32 2.16854 0.00048 -0.00040 -0.00055 -0.00096 2.16758 D33 2.29106 -0.00064 -0.00133 -0.00399 -0.00532 2.28574 D34 1.84305 -0.00093 -0.00081 -0.00207 -0.00287 1.84018 D35 -2.28685 0.00013 -0.00024 -0.00041 -0.00065 -2.28750 D36 -2.16433 -0.00099 -0.00117 -0.00384 -0.00501 -2.16933 D37 -2.34772 -0.00141 -0.00392 -0.00275 -0.00668 -2.35440 D38 -0.19444 -0.00035 -0.00335 -0.00109 -0.00445 -0.19889 D39 -0.07191 -0.00147 -0.00428 -0.00452 -0.00882 -0.08073 D40 -0.11337 -0.00032 -0.00132 0.00000 -0.00131 -0.11468 D41 3.06218 -0.00038 -0.00006 -0.00263 -0.00269 3.05950 D42 0.15585 -0.00001 0.00223 -0.00082 0.00141 0.15726 D43 2.26665 -0.00079 0.00097 -0.00019 0.00077 2.26743 D44 -1.12817 -0.00151 0.00164 0.00017 0.00182 -1.12636 D45 2.90054 -0.00156 0.00230 0.00061 0.00291 2.90345 D46 -0.17793 -0.00033 -0.00293 -0.00091 -0.00383 -0.18176 D47 1.99860 0.00005 -0.00205 -0.00139 -0.00343 1.99517 D48 -2.27894 -0.00011 -0.00201 -0.00051 -0.00252 -2.28146 D49 0.63816 -0.00292 0.00077 0.00122 0.00198 0.64014 D50 2.72157 -0.00228 0.00035 0.00149 0.00184 2.72341 D51 -1.50674 -0.00240 0.00035 0.00129 0.00165 -1.50509 D52 0.03737 0.00126 0.00100 0.00185 0.00284 0.04022 D53 2.12079 0.00190 0.00058 0.00213 0.00270 2.12349 D54 -2.10752 0.00178 0.00058 0.00193 0.00251 -2.10501 D55 2.18696 -0.00003 0.00158 0.00221 0.00379 2.19075 D56 -2.01282 0.00061 0.00116 0.00249 0.00365 -2.00917 D57 0.04206 0.00049 0.00116 0.00229 0.00345 0.04552 D58 -2.04312 -0.00090 0.00077 0.00187 0.00264 -2.04047 D59 0.04030 -0.00025 0.00035 0.00215 0.00250 0.04280 D60 2.09518 -0.00038 0.00036 0.00195 0.00231 2.09748 D61 0.08421 0.00051 0.00136 0.00038 0.00173 0.08594 D62 -1.98687 -0.00045 0.00012 0.00006 0.00017 -1.98670 D63 2.02421 0.00147 0.00081 -0.00004 0.00076 2.02497 D64 1.19029 -0.00282 0.00087 -0.00149 -0.00062 1.18967 D65 -0.88078 -0.00378 -0.00036 -0.00182 -0.00218 -0.88296 D66 3.13030 -0.00186 0.00033 -0.00192 -0.00160 3.12870 D67 -0.96925 -0.00095 0.00042 -0.00180 -0.00138 -0.97063 D68 -3.04032 -0.00191 -0.00081 -0.00213 -0.00294 -3.04326 D69 0.97075 0.00001 -0.00012 -0.00223 -0.00235 0.96840 D70 -2.98707 0.00011 0.00080 -0.00159 -0.00078 -2.98785 D71 1.22504 -0.00084 -0.00043 -0.00192 -0.00234 1.22270 D72 -1.04707 0.00107 0.00026 -0.00202 -0.00176 -1.04882 D73 -1.16282 -0.00065 -0.00174 -0.00038 -0.00211 -1.16494 D74 0.82904 0.00222 -0.00134 -0.00104 -0.00238 0.82667 D75 -3.08189 -0.00024 0.00036 -0.00055 -0.00018 -3.08207 D76 3.01493 -0.00119 -0.00146 -0.00069 -0.00215 3.01278 D77 -1.27639 0.00169 -0.00106 -0.00135 -0.00241 -1.27880 D78 1.09586 -0.00078 0.00064 -0.00086 -0.00021 1.09565 D79 0.99607 -0.00104 -0.00156 -0.00043 -0.00199 0.99408 D80 2.98794 0.00184 -0.00116 -0.00109 -0.00226 2.98568 D81 -0.92300 -0.00063 0.00054 -0.00060 -0.00006 -0.92305 D82 -0.89264 -0.00347 0.00084 0.00028 0.00112 -0.89152 D83 2.31952 -0.00165 0.00177 -0.00064 0.00113 2.32065 D84 3.03827 -0.00069 -0.00081 -0.00067 -0.00148 3.03679 D85 -0.03275 0.00113 0.00012 -0.00159 -0.00147 -0.03422 D86 0.99912 0.00010 0.00018 0.00018 0.00035 0.99947 D87 -2.06967 0.00033 0.00029 0.00168 0.00197 -2.06771 D88 -0.00964 0.00139 -0.00066 -0.00056 -0.00123 -0.01087 D89 -3.07843 0.00162 -0.00056 0.00094 0.00038 -3.07805 D90 3.05976 -0.00038 -0.00161 0.00043 -0.00118 3.05858 D91 -0.00903 -0.00014 -0.00150 0.00193 0.00044 -0.00860 D92 -1.54624 -0.00094 -0.00025 0.00122 0.00098 -1.54527 D93 0.91163 0.00299 0.00002 0.00114 0.00116 0.91279 D94 -3.12339 0.00044 -0.00112 0.00066 -0.00046 -3.12385 D95 1.52400 -0.00118 -0.00035 -0.00027 -0.00061 1.52339 D96 -2.30131 0.00276 -0.00007 -0.00035 -0.00043 -2.30174 D97 -0.05315 0.00020 -0.00122 -0.00082 -0.00205 -0.05519 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.011501 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-5.336728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440467 1.207400 0.189622 2 6 0 0.818852 0.049821 0.903768 3 6 0 -0.655134 0.328346 0.934929 4 6 0 -0.810176 1.663047 0.247412 5 8 0 0.428367 2.075747 -0.237864 6 1 0 1.324868 -0.199998 1.832505 7 1 0 -1.134320 0.326751 1.913796 8 8 0 -1.801734 2.313011 0.068287 9 8 0 2.593088 1.430612 -0.055609 10 6 0 -1.005192 -0.800058 -1.468323 11 6 0 0.512194 -1.133700 -1.552235 12 6 0 1.056435 -1.523222 -0.174646 13 6 0 0.196953 -2.505915 0.517924 14 6 0 -1.112446 -2.196612 0.594451 15 6 0 -1.512536 -0.901099 -0.016043 16 1 0 0.676158 -1.977623 -2.232753 17 1 0 1.085271 -0.294785 -1.960113 18 1 0 -1.216498 0.193424 -1.876083 19 1 0 -1.581199 -1.508649 -2.073186 20 1 0 0.624683 -3.386389 0.990982 21 1 0 -1.833223 -2.810581 1.128237 22 1 0 -2.572131 -0.658760 0.070166 23 1 0 2.128497 -1.712497 -0.154621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495459 0.000000 3 C 2.391602 1.500394 0.000000 4 C 2.297030 2.384750 1.509352 0.000000 5 O 1.400399 2.358003 2.367030 1.392768 0.000000 6 H 2.166378 1.086745 2.237231 3.246825 3.204553 7 H 3.221466 2.216241 1.089863 2.160461 3.182863 8 O 3.427676 3.561955 2.450439 1.199052 2.263487 9 O 1.199374 2.444362 3.570309 3.424625 2.266149 10 C 3.572102 3.110666 2.677958 3.008100 3.440839 11 C 3.062108 2.743485 3.112269 3.578992 3.469171 12 C 2.781451 1.921949 2.754802 3.716811 3.653908 13 C 3.929735 2.658462 2.988810 4.297410 4.649344 14 C 4.274172 2.978599 2.588527 3.887000 4.617348 15 C 3.634321 2.680610 1.775112 2.671622 3.560607 16 H 4.073872 3.737466 4.138121 4.649181 4.524466 17 H 2.646523 2.896816 3.434905 3.506992 3.002846 18 H 3.514932 3.448310 2.869690 2.614215 2.988726 19 H 4.650557 4.129325 3.644297 4.004910 4.500517 20 H 4.733980 3.442796 3.929418 5.301746 5.602100 21 H 5.267087 3.907145 3.358292 4.672882 5.554928 22 H 4.426936 3.563109 2.323159 2.920049 4.071290 23 H 3.019550 2.437442 3.619498 4.493520 4.153091 6 7 8 9 10 6 H 0.000000 7 H 2.516283 0.000000 8 O 4.382159 2.792235 0.000000 9 O 2.798615 4.357825 4.484243 0.000000 10 C 4.084693 3.567226 3.561860 4.463101 0.000000 11 C 3.603984 4.105763 4.456475 3.625701 1.555897 12 C 2.419015 3.547308 4.790076 3.331758 2.539069 13 C 2.884020 3.427060 5.236313 4.643991 2.881021 14 C 3.385225 2.847544 4.592240 5.225928 2.493372 15 C 3.458256 2.318392 3.228197 4.721715 1.541663 16 H 4.484094 5.077581 5.462991 4.475561 2.190422 17 H 3.801360 4.507777 4.387459 2.979537 2.206171 18 H 4.512976 3.793113 2.935255 4.399740 1.094498 19 H 5.041053 4.411849 4.386300 5.489494 1.095328 20 H 3.369199 4.211066 6.262748 5.307869 3.923491 21 H 4.157484 3.308839 5.232178 6.243512 3.386733 22 H 4.301500 2.537223 3.070006 5.573220 2.200503 23 H 2.623383 4.368392 5.630374 3.178802 3.518290 11 12 13 14 15 11 C 0.000000 12 C 1.531560 0.000000 13 C 2.503580 1.477853 0.000000 14 C 2.894391 2.397710 1.347609 0.000000 15 C 2.552160 2.647981 2.404768 1.486986 0.000000 16 H 1.096446 2.141704 2.841647 3.352632 3.295919 17 H 1.094788 2.167437 3.437859 3.869458 3.300852 18 H 2.203296 3.317829 3.874990 3.438988 2.178386 19 H 2.189582 3.249889 3.297001 2.794514 2.146082 20 H 3.399296 2.239752 1.087184 2.142527 3.429062 21 H 3.936729 3.421245 2.141708 1.086924 2.249075 22 H 3.517217 3.738144 3.358615 2.184158 1.090368 23 H 2.213767 1.088826 2.193785 3.361427 3.732920 16 17 18 19 20 16 H 0.000000 17 H 1.753183 0.000000 18 H 2.902207 2.354475 0.000000 19 H 2.311072 2.931947 1.751830 0.000000 20 H 3.518485 4.298734 4.942172 4.216746 0.000000 21 H 4.276337 4.938091 4.293056 3.465206 2.528179 22 H 4.194546 4.198941 2.520286 2.509625 4.302032 23 H 2.549159 2.521513 4.217222 4.181422 2.525030 21 22 23 21 H 0.000000 22 H 2.509150 0.000000 23 H 4.306592 4.822530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.475904 1.160242 -0.203011 2 6 0 0.249636 0.750389 -0.954467 3 6 0 0.235454 -0.749784 -0.932975 4 6 0 1.484422 -1.136646 -0.178945 5 8 0 2.111020 0.014559 0.292121 6 1 0 0.142282 1.262028 -1.907209 7 1 0 0.180638 -1.253944 -1.897660 8 8 0 1.919859 -2.228580 0.057274 9 8 0 1.909962 2.255510 0.021663 10 6 0 -1.038068 -0.788522 1.422466 11 6 0 -1.071581 0.766773 1.449867 12 6 0 -1.289769 1.327100 0.041285 13 6 0 -2.392112 0.650858 -0.673967 14 6 0 -2.342062 -0.695556 -0.700707 15 6 0 -1.176245 -1.317762 -0.018901 16 1 0 -1.894534 1.115573 2.084912 17 1 0 -0.154366 1.180079 1.881673 18 1 0 -0.122861 -1.174185 1.882450 19 1 0 -1.870061 -1.194095 2.008164 20 1 0 -3.151550 1.224415 -1.199567 21 1 0 -3.062560 -1.301814 -1.243604 22 1 0 -1.142533 -2.406626 -0.065164 23 1 0 -1.264653 2.414110 -0.016341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405361 0.8719973 0.6596856 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0326720781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721832203 A.U. after 9 cycles Convg = 0.7516D-08 -V/T = 2.0096 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 0.000154899 -0.000121904 0.000116166 2 6 0.005497120 -0.037981181 -0.026641812 3 6 -0.018038957 -0.026549162 -0.020237329 4 6 0.000204990 -0.000086887 0.000011105 5 8 -0.000088374 0.000045659 -0.000052906 6 1 -0.000081201 -0.000104496 0.000456719 7 1 -0.000167744 0.000215550 -0.000080317 8 8 -0.000034408 -0.000058111 -0.000011247 9 8 0.000064763 0.000025151 -0.000072402 10 6 -0.000159453 -0.000328370 0.000239726 11 6 -0.000055200 -0.000089571 0.000030185 12 6 -0.005633554 0.038381720 0.025855076 13 6 -0.000198891 0.000280288 0.000202886 14 6 0.000287260 -0.000117250 -0.000033665 15 6 0.018225064 0.026173104 0.019793975 16 1 0.000006969 0.000017813 -0.000030040 17 1 0.000019639 0.000002171 0.000044848 18 1 0.000001003 0.000365853 0.000143397 19 1 0.000052711 -0.000029675 0.000102820 20 1 -0.000031941 -0.000016344 -0.000016078 21 1 0.000002995 0.000032963 0.000041390 22 1 -0.000007901 0.000027756 0.000154546 23 1 -0.000019789 -0.000085079 -0.000017044 ------------------------------------------------------------------- Cartesian Forces: Max 0.038381720 RMS 0.010219231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023988891 RMS 0.003125904 Search for a local minimum. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 DE= -5.90D-06 DEPred=-5.34D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.2613D+00 9.4257D-02 Trust test= 1.11D+00 RLast= 3.14D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00131 0.00543 0.00699 0.00822 0.00976 Eigenvalues --- 0.01051 0.01363 0.01536 0.01947 0.01984 Eigenvalues --- 0.02104 0.02314 0.02646 0.03011 0.03315 Eigenvalues --- 0.03735 0.03827 0.04175 0.04350 0.04889 Eigenvalues --- 0.05034 0.05476 0.05860 0.06286 0.06305 Eigenvalues --- 0.06974 0.07457 0.07808 0.09517 0.09742 Eigenvalues --- 0.09969 0.11331 0.12394 0.12819 0.13912 Eigenvalues --- 0.14600 0.17481 0.18854 0.21032 0.22286 Eigenvalues --- 0.24080 0.24355 0.24923 0.27611 0.29178 Eigenvalues --- 0.29973 0.30426 0.31721 0.32328 0.33469 Eigenvalues --- 0.33746 0.35022 0.35479 0.35847 0.35976 Eigenvalues --- 0.36095 0.42410 0.47182 0.51777 0.92916 Eigenvalues --- 0.969131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.79281815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13373 0.10983 -0.48171 0.08863 0.14952 Iteration 1 RMS(Cart)= 0.00098774 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82601 -0.00028 -0.00023 0.00011 -0.00012 2.82588 R2 2.64637 0.00073 0.00030 0.00025 0.00055 2.64692 R3 2.26649 0.00008 0.00008 -0.00003 0.00005 2.26653 R4 2.83533 0.00367 -0.00077 -0.00010 -0.00088 2.83446 R5 2.05365 0.00701 0.00024 0.00006 0.00029 2.05394 R6 3.63196 -0.02399 0.00000 0.00000 -0.00001 3.63195 R7 2.85226 -0.00031 -0.00010 -0.00007 -0.00017 2.85209 R8 2.05954 0.00418 0.00008 0.00032 0.00039 2.05994 R9 5.06061 -0.00859 -0.00001 -0.00076 -0.00076 5.05984 R10 3.35448 -0.01760 0.00000 0.00000 0.00000 3.35448 R11 5.42293 -0.00191 -0.00040 0.00032 -0.00008 5.42285 R12 2.63195 0.00076 -0.00013 -0.00025 -0.00038 2.63158 R13 2.26588 0.00000 0.00006 0.00004 0.00010 2.26598 R14 4.57128 -0.01104 -0.00031 -0.00032 -0.00063 4.57065 R15 5.45001 -0.00712 -0.00173 -0.00206 -0.00379 5.44622 R16 4.38113 -0.00890 -0.00015 0.00053 0.00038 4.38151 R17 2.94022 -0.00244 0.00040 -0.00018 0.00023 2.94045 R18 2.91332 0.00164 -0.00053 -0.00003 -0.00056 2.91276 R19 2.06830 -0.00137 0.00027 0.00046 0.00072 2.06902 R20 2.06987 -0.00007 -0.00016 -0.00003 -0.00019 2.06968 R21 2.89423 0.00031 -0.00001 -0.00014 -0.00016 2.89407 R22 2.07198 0.00000 0.00001 -0.00001 0.00000 2.07198 R23 2.06885 0.00000 0.00005 0.00000 0.00004 2.06889 R24 2.79274 0.00232 -0.00028 -0.00006 -0.00034 2.79239 R25 2.05758 0.00000 -0.00002 0.00000 -0.00002 2.05756 R26 2.54661 -0.00262 -0.00029 -0.00016 -0.00045 2.54617 R27 2.05448 -0.00001 0.00000 0.00001 0.00001 2.05449 R28 2.81000 -0.00044 -0.00041 0.00026 -0.00016 2.80984 R29 2.05399 0.00000 0.00001 -0.00001 0.00000 2.05398 R30 2.06050 0.00002 0.00005 0.00003 0.00009 2.06058 A1 1.90216 -0.00037 -0.00013 -0.00013 -0.00026 1.90191 A2 2.26681 0.00022 0.00005 0.00027 0.00032 2.26713 A3 2.11383 0.00017 0.00008 -0.00015 -0.00007 2.11376 A4 1.84895 0.00003 0.00006 0.00013 0.00019 1.84914 A5 1.97415 -0.00101 0.00028 0.00019 0.00047 1.97462 A6 2.07414 -0.00180 0.00048 0.00013 0.00061 2.07475 A7 1.82927 -0.00043 0.00024 -0.00012 0.00013 1.82940 A8 2.03792 -0.00143 0.00077 -0.00005 0.00073 2.03865 A9 1.60236 -0.00038 0.00002 0.00048 0.00049 1.60285 A10 1.73463 -0.00032 -0.00019 0.00097 0.00079 1.73542 A11 1.94469 0.00040 0.00022 -0.00061 -0.00039 1.94431 A12 1.52118 -0.00246 -0.00113 -0.00003 -0.00116 1.52002 A13 1.13216 -0.00234 -0.00124 -0.00003 -0.00128 1.13088 A14 2.41574 0.00354 -0.00037 0.00026 -0.00012 2.41562 A15 2.48769 0.00252 -0.00048 -0.00071 -0.00119 2.48649 A16 1.90646 -0.00005 -0.00020 0.00028 0.00008 1.90653 A17 2.25536 -0.00005 -0.00012 -0.00035 -0.00047 2.25489 A18 2.12082 0.00010 0.00030 0.00006 0.00036 2.12118 A19 1.93114 0.00078 -0.00012 -0.00006 -0.00018 1.93096 A20 0.88276 -0.00622 0.00017 0.00014 0.00032 0.88307 A21 1.17250 -0.00413 -0.00006 0.00060 0.00055 1.17305 A22 0.82966 -0.00431 0.00008 -0.00020 -0.00012 0.82954 A23 1.58207 -0.00196 0.00022 -0.00031 -0.00009 1.58198 A24 0.68447 -0.00358 -0.00005 0.00022 0.00017 0.68464 A25 2.56240 -0.00196 -0.00014 0.00024 0.00011 2.56251 A26 1.93659 -0.00267 0.00003 0.00021 0.00024 1.93684 A27 1.94211 -0.00038 -0.00029 0.00004 -0.00025 1.94186 A28 1.92235 0.00286 -0.00015 -0.00003 -0.00018 1.92217 A29 1.92507 0.00070 0.00005 0.00010 0.00015 1.92522 A30 1.88047 0.00157 -0.00007 -0.00003 -0.00010 1.88037 A31 1.85454 -0.00192 0.00044 -0.00031 0.00013 1.85468 A32 1.93113 0.00093 -0.00010 -0.00008 -0.00018 1.93095 A33 1.92236 -0.00008 0.00009 0.00014 0.00022 1.92258 A34 1.94580 -0.00042 0.00010 -0.00011 -0.00001 1.94579 A35 1.88532 0.00008 -0.00017 0.00024 0.00007 1.88539 A36 1.92195 -0.00069 0.00012 -0.00011 0.00001 1.92196 A37 1.85489 0.00015 -0.00004 -0.00006 -0.00010 1.85479 A38 2.27396 0.00467 0.00046 0.00001 0.00047 2.27443 A39 1.54136 -0.00224 -0.00020 0.00041 0.00021 1.54157 A40 1.96489 -0.00158 0.00001 0.00036 0.00038 1.96527 A41 1.99394 -0.00058 0.00050 -0.00022 0.00029 1.99423 A42 2.03578 -0.00011 -0.00044 0.00013 -0.00032 2.03547 A43 1.74224 0.00073 0.00043 -0.00014 0.00029 1.74253 A44 1.87059 -0.00083 -0.00038 -0.00027 -0.00064 1.86995 A45 2.02537 -0.00234 0.00019 0.00017 0.00036 2.02573 A46 2.11020 0.00211 0.00021 -0.00015 0.00006 2.11026 A47 2.14533 0.00011 -0.00039 -0.00001 -0.00040 2.14493 A48 2.02426 0.00052 0.00003 -0.00007 -0.00003 2.02423 A49 2.14429 -0.00034 -0.00003 0.00003 0.00000 2.14429 A50 2.11219 -0.00019 -0.00007 0.00003 -0.00004 2.11215 A51 2.34025 0.00431 0.00021 -0.00050 -0.00029 2.33996 A52 1.64664 -0.00122 -0.00028 0.00078 0.00050 1.64714 A53 1.54580 -0.00079 -0.00085 -0.00071 -0.00157 1.54424 A54 1.93404 -0.00085 0.00030 -0.00019 0.00011 1.93416 A55 1.96028 -0.00110 0.00043 0.00071 0.00114 1.96142 A56 2.00716 -0.00017 -0.00004 -0.00023 -0.00027 2.00688 D1 -0.05042 -0.00051 -0.00096 -0.00009 -0.00105 -0.05147 D2 -2.35175 0.00263 -0.00185 -0.00052 -0.00238 -2.35412 D3 3.12115 -0.00108 -0.00097 0.00026 -0.00072 3.12043 D4 0.81982 0.00207 -0.00187 -0.00017 -0.00204 0.81778 D5 0.10377 0.00053 0.00135 -0.00058 0.00077 0.10454 D6 -3.06469 0.00104 0.00136 -0.00088 0.00048 -3.06421 D7 -0.01606 0.00035 0.00025 0.00066 0.00090 -0.01516 D8 -2.17699 0.00110 -0.00075 0.00157 0.00083 -2.17616 D9 1.51174 -0.00230 -0.00091 0.00075 -0.00016 1.51158 D10 1.14152 -0.00217 -0.00107 0.00083 -0.00024 1.14128 D11 2.22760 -0.00248 0.00108 0.00115 0.00223 2.22982 D12 0.06667 -0.00173 0.00008 0.00206 0.00215 0.06882 D13 -2.52778 -0.00514 -0.00009 0.00124 0.00116 -2.52662 D14 -2.89801 -0.00500 -0.00024 0.00132 0.00108 -2.89692 D15 -2.04203 -0.00001 0.00113 0.00033 0.00146 -2.04057 D16 -2.57664 -0.00202 0.00078 0.00047 0.00126 -2.57538 D17 2.05678 0.00257 0.00034 -0.00017 0.00017 2.05696 D18 1.52218 0.00056 -0.00001 -0.00003 -0.00003 1.52215 D19 0.07817 -0.00009 0.00054 -0.00100 -0.00046 0.07771 D20 -3.09928 -0.00007 -0.00007 -0.00146 -0.00153 -3.10081 D21 2.29760 -0.00191 0.00182 -0.00153 0.00030 2.29789 D22 -0.87985 -0.00190 0.00121 -0.00198 -0.00078 -0.88063 D23 -1.51218 0.00093 0.00083 -0.00149 -0.00066 -1.51284 D24 1.59356 0.00095 0.00022 -0.00195 -0.00173 1.59183 D25 -1.55498 0.00063 0.00116 -0.00215 -0.00099 -1.55598 D26 1.55075 0.00065 0.00054 -0.00261 -0.00207 1.54869 D27 -2.12866 -0.00155 -0.00037 -0.00034 -0.00071 -2.12937 D28 2.05388 -0.00023 -0.00147 0.00035 -0.00112 2.05276 D29 0.11285 0.00045 0.00052 0.00100 0.00151 0.11436 D30 0.72345 0.00290 0.00034 0.00122 0.00156 0.72502 D31 0.01207 -0.00049 0.00033 -0.00136 -0.00103 0.01104 D32 2.16758 0.00050 0.00010 -0.00071 -0.00061 2.16697 D33 2.28574 -0.00058 0.00028 -0.00174 -0.00147 2.28427 D34 1.84018 -0.00095 0.00055 -0.00150 -0.00095 1.83923 D35 -2.28750 0.00004 0.00032 -0.00085 -0.00053 -2.28803 D36 -2.16933 -0.00104 0.00050 -0.00188 -0.00139 -2.17072 D37 -2.35440 -0.00135 -0.00075 -0.00236 -0.00311 -2.35751 D38 -0.19889 -0.00036 -0.00098 -0.00172 -0.00269 -0.20158 D39 -0.08073 -0.00144 -0.00081 -0.00274 -0.00355 -0.08427 D40 -0.11468 -0.00033 -0.00117 0.00099 -0.00018 -0.11486 D41 3.05950 -0.00033 -0.00060 0.00142 0.00082 3.06031 D42 0.15726 -0.00010 0.00046 -0.00109 -0.00063 0.15663 D43 2.26743 -0.00087 0.00119 -0.00100 0.00019 2.26762 D44 -1.12636 -0.00152 0.00068 -0.00085 -0.00017 -1.12653 D45 2.90345 -0.00165 0.00107 -0.00063 0.00044 2.90389 D46 -0.18176 -0.00034 -0.00098 -0.00146 -0.00244 -0.18420 D47 1.99517 0.00010 -0.00069 -0.00117 -0.00186 1.99331 D48 -2.28146 -0.00014 -0.00079 -0.00146 -0.00224 -2.28371 D49 0.64014 -0.00290 -0.00068 0.00111 0.00044 0.64058 D50 2.72341 -0.00226 -0.00089 0.00144 0.00055 2.72396 D51 -1.50509 -0.00238 -0.00082 0.00138 0.00056 -1.50453 D52 0.04022 0.00124 -0.00074 0.00116 0.00042 0.04064 D53 2.12349 0.00188 -0.00096 0.00149 0.00053 2.12402 D54 -2.10501 0.00176 -0.00089 0.00144 0.00055 -2.10446 D55 2.19075 -0.00004 -0.00086 0.00146 0.00061 2.19135 D56 -2.00917 0.00060 -0.00107 0.00179 0.00072 -2.00845 D57 0.04552 0.00048 -0.00101 0.00174 0.00073 0.04625 D58 -2.04047 -0.00085 -0.00058 0.00108 0.00051 -2.03997 D59 0.04280 -0.00021 -0.00079 0.00141 0.00062 0.04342 D60 2.09748 -0.00033 -0.00073 0.00136 0.00063 2.09812 D61 0.08594 0.00052 0.00047 0.00067 0.00114 0.08708 D62 -1.98670 -0.00046 0.00035 0.00007 0.00043 -1.98627 D63 2.02497 0.00143 -0.00022 -0.00004 -0.00026 2.02471 D64 1.18967 -0.00276 0.00079 -0.00002 0.00078 1.19045 D65 -0.88296 -0.00374 0.00066 -0.00061 0.00006 -0.88291 D66 3.12870 -0.00185 0.00010 -0.00072 -0.00063 3.12807 D67 -0.97063 -0.00090 0.00110 -0.00028 0.00082 -0.96981 D68 -3.04326 -0.00188 0.00098 -0.00087 0.00010 -3.04316 D69 0.96840 0.00001 0.00041 -0.00099 -0.00058 0.96782 D70 -2.98785 0.00014 0.00058 0.00006 0.00064 -2.98721 D71 1.22270 -0.00084 0.00046 -0.00054 -0.00008 1.22262 D72 -1.04882 0.00105 -0.00011 -0.00065 -0.00076 -1.04959 D73 -1.16494 -0.00065 0.00063 -0.00029 0.00034 -1.16460 D74 0.82667 0.00221 0.00016 -0.00104 -0.00088 0.82579 D75 -3.08207 -0.00028 0.00004 -0.00069 -0.00065 -3.08272 D76 3.01278 -0.00116 0.00069 -0.00056 0.00013 3.01292 D77 -1.27880 0.00170 0.00022 -0.00130 -0.00108 -1.27988 D78 1.09565 -0.00079 0.00010 -0.00095 -0.00086 1.09479 D79 0.99408 -0.00102 0.00077 -0.00056 0.00021 0.99429 D80 2.98568 0.00184 0.00030 -0.00131 -0.00101 2.98467 D81 -0.92305 -0.00065 0.00017 -0.00096 -0.00078 -0.92384 D82 -0.89152 -0.00344 0.00047 0.00027 0.00074 -0.89078 D83 2.32065 -0.00161 0.00020 0.00024 0.00044 2.32109 D84 3.03679 -0.00064 0.00015 0.00006 0.00021 3.03700 D85 -0.03422 0.00118 -0.00013 0.00004 -0.00009 -0.03431 D86 0.99947 0.00009 0.00016 0.00067 0.00083 1.00030 D87 -2.06771 0.00029 0.00117 0.00082 0.00198 -2.06572 D88 -0.01087 0.00145 -0.00048 0.00017 -0.00031 -0.01118 D89 -3.07805 0.00164 0.00052 0.00032 0.00084 -3.07721 D90 3.05858 -0.00033 -0.00018 0.00019 0.00001 3.05859 D91 -0.00860 -0.00014 0.00083 0.00034 0.00116 -0.00743 D92 -1.54527 -0.00100 -0.00015 -0.00005 -0.00020 -1.54547 D93 0.91279 0.00291 0.00009 -0.00023 -0.00014 0.91265 D94 -3.12385 0.00046 0.00093 0.00039 0.00132 -3.12253 D95 1.52339 -0.00120 -0.00113 -0.00020 -0.00133 1.52206 D96 -2.30174 0.00271 -0.00089 -0.00038 -0.00127 -2.30301 D97 -0.05519 0.00026 -0.00005 0.00024 0.00019 -0.05500 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006049 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-2.179518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440905 1.206377 0.190421 2 6 0 0.818421 0.049299 0.904483 3 6 0 -0.655035 0.328200 0.934994 4 6 0 -0.809709 1.662112 0.246062 5 8 0 0.428881 2.074380 -0.238891 6 1 0 1.324400 -0.201807 1.833074 7 1 0 -1.135251 0.327898 1.913589 8 8 0 -1.801681 2.311032 0.065086 9 8 0 2.593734 1.429646 -0.053904 10 6 0 -1.005654 -0.799753 -1.467938 11 6 0 0.511964 -1.132744 -1.552466 12 6 0 1.056460 -1.522789 -0.175217 13 6 0 0.197256 -2.505171 0.517752 14 6 0 -1.112017 -2.196430 0.594537 15 6 0 -1.512673 -0.901152 -0.015885 16 1 0 0.676340 -1.976114 -2.233569 17 1 0 1.084601 -0.293282 -1.959900 18 1 0 -1.217375 0.194011 -1.875818 19 1 0 -1.581361 -1.508567 -2.072641 20 1 0 0.625036 -3.385583 0.990888 21 1 0 -1.832257 -2.810112 1.129371 22 1 0 -2.572198 -0.658832 0.071809 23 1 0 2.128459 -1.712350 -0.155232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495393 0.000000 3 C 2.391349 1.499929 0.000000 4 C 2.296967 2.384426 1.509262 0.000000 5 O 1.400689 2.357964 2.366859 1.392570 0.000000 6 H 2.166764 1.086900 2.237324 3.247649 3.205623 7 H 3.221431 2.216472 1.090072 2.160266 3.182747 8 O 3.427877 3.561595 2.450135 1.199107 2.263585 9 O 1.199398 2.444504 3.570098 3.424535 2.266382 10 C 3.572165 3.110710 2.677553 3.006155 3.439344 11 C 3.061384 2.743672 3.111864 3.576694 3.466702 12 C 2.780259 1.921946 2.754623 3.715328 3.652059 13 C 3.928027 2.657202 2.988056 4.295816 4.647412 14 C 4.273151 2.977576 2.588146 3.886022 4.616144 15 C 3.634263 2.680379 1.775112 2.670786 3.559938 16 H 4.072903 3.737627 4.137900 4.646891 4.521779 17 H 2.645716 2.897051 3.434091 3.504032 2.999611 18 H 3.515776 3.448981 2.869650 2.612256 2.987554 19 H 4.650427 4.129063 3.643852 4.003128 4.499025 20 H 4.732070 3.441407 3.928599 5.300234 5.600181 21 H 5.265681 3.905496 3.357474 4.671897 5.553660 22 H 4.426971 3.562456 2.322678 2.919506 4.071052 23 H 3.018472 2.437746 3.619430 4.492311 4.151492 6 7 8 9 10 6 H 0.000000 7 H 2.517331 0.000000 8 O 4.383210 2.791758 0.000000 9 O 2.798845 4.357775 4.484492 0.000000 10 C 4.084528 3.566948 3.558203 4.463777 0.000000 11 C 3.603966 4.106133 4.452979 3.625644 1.556017 12 C 2.418681 3.548487 4.787996 3.330886 2.538941 13 C 2.882015 3.427859 5.234163 4.642486 2.880695 14 C 3.383581 2.848275 4.590552 5.225083 2.493155 15 C 3.457848 2.318595 3.226176 4.721932 1.541366 16 H 4.483942 5.078312 5.459306 4.475103 2.190689 17 H 3.801647 4.507497 4.383337 2.979729 2.206288 18 H 4.513664 3.792660 2.930921 4.401217 1.094878 19 H 5.040404 4.411536 4.382666 5.489974 1.095227 20 H 3.366722 4.211880 6.260790 5.306015 3.923199 21 H 4.154868 3.308764 5.230655 6.242201 3.386861 22 H 4.300511 2.535864 3.068198 5.573544 2.201077 23 H 2.623283 4.369719 5.628690 3.177874 3.518337 11 12 13 14 15 11 C 0.000000 12 C 1.531478 0.000000 13 C 2.503677 1.477671 0.000000 14 C 2.894540 2.397626 1.347373 0.000000 15 C 2.552228 2.648068 2.404475 1.486904 0.000000 16 H 1.096447 2.141683 2.842391 3.353348 3.296277 17 H 1.094812 2.167388 3.437818 3.869399 3.300687 18 H 2.203507 3.318097 3.875040 3.439180 2.178516 19 H 2.189483 3.249388 3.296487 2.794150 2.145673 20 H 3.399517 2.239627 1.087189 2.142086 3.428671 21 H 3.937154 3.421087 2.141492 1.086921 2.248971 22 H 3.517799 3.738262 3.358229 2.183936 1.090414 23 H 2.213880 1.088813 2.193404 3.361127 3.733002 16 17 18 19 20 16 H 0.000000 17 H 1.753139 0.000000 18 H 2.902341 2.354489 0.000000 19 H 2.311214 2.932061 1.752141 0.000000 20 H 3.519426 4.298915 4.942263 4.216228 0.000000 21 H 4.277613 4.938227 4.293482 3.465522 2.527574 22 H 4.195592 4.199244 2.521138 2.510472 4.301416 23 H 2.549060 2.521947 4.217728 4.180999 2.524596 21 22 23 21 H 0.000000 22 H 2.508775 0.000000 23 H 4.306107 4.822616 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.476189 1.159700 -0.203229 2 6 0 0.249698 0.750678 -0.954641 3 6 0 0.234772 -0.749036 -0.934091 4 6 0 1.482888 -1.137134 -0.179466 5 8 0 2.110136 0.013189 0.292305 6 1 0 0.141205 1.263638 -1.906719 7 1 0 0.180333 -1.253377 -1.898939 8 8 0 1.916343 -2.229805 0.057274 9 8 0 1.911317 2.254543 0.021582 10 6 0 -1.037764 -0.789923 1.421387 11 6 0 -1.069371 0.765490 1.451097 12 6 0 -1.287991 1.327857 0.043484 13 6 0 -2.390701 0.653454 -0.672563 14 6 0 -2.342246 -0.692746 -0.701042 15 6 0 -1.177069 -1.317118 -0.020302 16 1 0 -1.891267 1.114583 2.087349 17 1 0 -0.151237 1.177052 1.882675 18 1 0 -0.122543 -1.177261 1.880842 19 1 0 -1.870066 -1.195126 2.006713 20 1 0 -3.149759 1.228210 -1.197411 21 1 0 -3.062952 -1.297417 -1.245426 22 1 0 -1.144183 -2.405937 -0.069221 23 1 0 -1.262321 2.414903 -0.012962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404158 0.8726005 0.6600497 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1365905898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721834985 A.U. after 8 cycles Convg = 0.6448D-08 -V/T = 2.0096 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 0.000152065 0.000005576 0.000121722 2 6 0.005854984 -0.037948787 -0.026594858 3 6 -0.018296581 -0.026453532 -0.020107428 4 6 0.000091507 -0.000111577 -0.000044877 5 8 0.000030758 0.000047914 -0.000027817 6 1 -0.000140084 -0.000036890 0.000365151 7 1 -0.000061466 0.000163754 -0.000179039 8 8 0.000039064 -0.000007627 0.000012890 9 8 -0.000030783 -0.000001702 -0.000054015 10 6 -0.000164614 -0.000092550 0.000018457 11 6 -0.000085705 -0.000058204 0.000072450 12 6 -0.005657354 0.038301371 0.025924439 13 6 -0.000038562 0.000012076 0.000157191 14 6 0.000064032 -0.000047979 0.000018230 15 6 0.018197638 0.026157673 0.019995735 16 1 -0.000017638 0.000012540 -0.000024458 17 1 0.000004924 -0.000009238 0.000048914 18 1 0.000024380 0.000125709 0.000227799 19 1 0.000015456 -0.000053887 0.000046705 20 1 0.000001504 -0.000004789 -0.000007201 21 1 -0.000002684 0.000016103 0.000018723 22 1 0.000020944 0.000022132 0.000034273 23 1 -0.000001784 -0.000038085 -0.000022986 ------------------------------------------------------------------- Cartesian Forces: Max 0.038301371 RMS 0.010220241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023951676 RMS 0.003119315 Search for a local minimum. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.78D-06 DEPred=-2.18D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.2613D+00 3.7730D-02 Trust test= 1.28D+00 RLast= 1.26D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 -1 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00516 0.00712 0.00831 0.00966 Eigenvalues --- 0.01001 0.01364 0.01488 0.01969 0.01997 Eigenvalues --- 0.02144 0.02295 0.02650 0.03185 0.03340 Eigenvalues --- 0.03593 0.03759 0.04056 0.04374 0.04741 Eigenvalues --- 0.05086 0.05627 0.05940 0.06006 0.06312 Eigenvalues --- 0.06970 0.07450 0.07671 0.09069 0.09691 Eigenvalues --- 0.09825 0.11333 0.12432 0.12503 0.13652 Eigenvalues --- 0.15036 0.16872 0.18429 0.21881 0.22370 Eigenvalues --- 0.24194 0.24487 0.24566 0.26848 0.29042 Eigenvalues --- 0.29737 0.30878 0.31721 0.32651 0.33716 Eigenvalues --- 0.34214 0.35091 0.35628 0.35868 0.35978 Eigenvalues --- 0.36181 0.40608 0.48429 0.51925 0.92951 Eigenvalues --- 0.980621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.71764502D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62674 -0.46313 -0.25551 0.03897 0.05293 Iteration 1 RMS(Cart)= 0.00162550 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82588 -0.00027 -0.00003 -0.00017 -0.00021 2.82568 R2 2.64692 0.00066 0.00019 0.00001 0.00020 2.64712 R3 2.26653 -0.00002 0.00007 0.00003 0.00010 2.26663 R4 2.83446 0.00385 -0.00096 0.00014 -0.00083 2.83363 R5 2.05394 0.00689 0.00026 0.00005 0.00029 2.05424 R6 3.63195 -0.02395 0.00000 0.00000 0.00000 3.63195 R7 2.85209 -0.00024 -0.00025 0.00034 0.00009 2.85218 R8 2.05994 0.00409 0.00016 -0.00010 0.00005 2.05999 R9 5.05984 -0.00852 -0.00068 0.00016 -0.00051 5.05933 R10 3.35448 -0.01755 0.00000 0.00000 0.00000 3.35448 R11 5.42285 -0.00192 -0.00030 0.00082 0.00052 5.42337 R12 2.63158 0.00083 -0.00002 0.00017 0.00015 2.63172 R13 2.26598 -0.00004 0.00011 0.00000 0.00011 2.26610 R14 4.57065 -0.01107 -0.00015 -0.00004 -0.00018 4.57047 R15 5.44622 -0.00704 -0.00260 -0.00217 -0.00476 5.44146 R16 4.38151 -0.00893 -0.00006 0.00026 0.00022 4.38173 R17 2.94045 -0.00247 0.00015 -0.00001 0.00014 2.94059 R18 2.91276 0.00171 -0.00056 -0.00025 -0.00081 2.91194 R19 2.06902 -0.00157 0.00070 -0.00016 0.00055 2.06957 R20 2.06968 0.00000 -0.00018 -0.00003 -0.00021 2.06947 R21 2.89407 0.00035 -0.00009 -0.00010 -0.00020 2.89388 R22 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R23 2.06889 -0.00002 0.00005 -0.00001 0.00004 2.06893 R24 2.79239 0.00235 -0.00032 0.00007 -0.00025 2.79215 R25 2.05756 0.00001 -0.00002 0.00000 -0.00002 2.05754 R26 2.54617 -0.00238 -0.00027 0.00002 -0.00025 2.54591 R27 2.05449 0.00000 0.00001 -0.00001 0.00000 2.05449 R28 2.80984 -0.00038 -0.00017 0.00022 0.00005 2.80989 R29 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R30 2.06058 -0.00001 0.00005 -0.00002 0.00003 2.06062 A1 1.90191 -0.00033 -0.00021 -0.00019 -0.00040 1.90151 A2 2.26713 0.00019 0.00015 0.00014 0.00028 2.26742 A3 2.11376 0.00015 0.00005 0.00005 0.00010 2.11386 A4 1.84914 0.00000 0.00018 0.00044 0.00062 1.84976 A5 1.97462 -0.00102 0.00030 0.00027 0.00057 1.97519 A6 2.07475 -0.00177 0.00042 -0.00026 0.00017 2.07491 A7 1.82940 -0.00047 0.00018 -0.00040 -0.00022 1.82918 A8 2.03865 -0.00144 0.00051 0.00013 0.00064 2.03929 A9 1.60285 -0.00036 0.00044 0.00066 0.00110 1.60396 A10 1.73542 -0.00032 0.00069 0.00089 0.00159 1.73701 A11 1.94431 0.00041 -0.00026 -0.00021 -0.00048 1.94383 A12 1.52002 -0.00244 -0.00077 -0.00039 -0.00116 1.51886 A13 1.13088 -0.00228 -0.00091 -0.00025 -0.00116 1.12972 A14 2.41562 0.00354 -0.00025 -0.00004 -0.00029 2.41533 A15 2.48649 0.00252 -0.00100 -0.00083 -0.00184 2.48465 A16 1.90653 -0.00006 -0.00004 0.00014 0.00009 1.90662 A17 2.25489 0.00002 -0.00018 0.00000 -0.00018 2.25471 A18 2.12118 0.00004 0.00021 -0.00011 0.00010 2.12128 A19 1.93096 0.00081 -0.00015 0.00008 -0.00007 1.93090 A20 0.88307 -0.00620 0.00010 0.00001 0.00011 0.88319 A21 1.17305 -0.00410 0.00026 0.00073 0.00099 1.17404 A22 0.82954 -0.00428 0.00005 -0.00014 -0.00009 0.82945 A23 1.58198 -0.00199 -0.00001 -0.00059 -0.00060 1.58139 A24 0.68464 -0.00357 0.00014 -0.00008 0.00007 0.68471 A25 2.56251 -0.00194 0.00020 -0.00004 0.00016 2.56267 A26 1.93684 -0.00270 0.00035 -0.00019 0.00016 1.93700 A27 1.94186 -0.00036 -0.00021 -0.00043 -0.00064 1.94122 A28 1.92217 0.00287 -0.00006 -0.00009 -0.00015 1.92202 A29 1.92522 0.00070 -0.00007 0.00018 0.00011 1.92533 A30 1.88037 0.00158 0.00005 -0.00005 -0.00001 1.88036 A31 1.85468 -0.00194 -0.00008 0.00063 0.00055 1.85523 A32 1.93095 0.00100 -0.00029 0.00021 -0.00008 1.93087 A33 1.92258 -0.00010 0.00028 0.00000 0.00028 1.92285 A34 1.94579 -0.00045 0.00001 -0.00006 -0.00005 1.94574 A35 1.88539 0.00006 0.00011 0.00014 0.00025 1.88565 A36 1.92196 -0.00071 0.00005 -0.00027 -0.00021 1.92175 A37 1.85479 0.00017 -0.00015 -0.00003 -0.00018 1.85461 A38 2.27443 0.00464 0.00043 0.00032 0.00074 2.27517 A39 1.54157 -0.00225 -0.00001 0.00050 0.00050 1.54206 A40 1.96527 -0.00158 0.00025 0.00013 0.00038 1.96565 A41 1.99423 -0.00057 0.00031 0.00002 0.00032 1.99455 A42 2.03547 -0.00011 -0.00023 -0.00010 -0.00033 2.03513 A43 1.74253 0.00072 0.00030 -0.00032 -0.00002 1.74251 A44 1.86995 -0.00082 -0.00032 -0.00040 -0.00071 1.86924 A45 2.02573 -0.00239 0.00030 -0.00011 0.00019 2.02592 A46 2.11026 0.00212 0.00013 0.00011 0.00024 2.11050 A47 2.14493 0.00016 -0.00040 -0.00001 -0.00041 2.14452 A48 2.02423 0.00051 -0.00007 0.00005 -0.00002 2.02421 A49 2.14429 -0.00034 -0.00002 0.00001 -0.00001 2.14428 A50 2.11215 -0.00018 0.00001 -0.00004 -0.00003 2.11212 A51 2.33996 0.00427 -0.00017 0.00000 -0.00018 2.33978 A52 1.64714 -0.00121 0.00044 0.00065 0.00109 1.64824 A53 1.54424 -0.00073 -0.00088 -0.00036 -0.00125 1.54299 A54 1.93416 -0.00083 -0.00011 -0.00019 -0.00030 1.93385 A55 1.96142 -0.00117 0.00059 -0.00007 0.00053 1.96195 A56 2.00688 -0.00014 0.00001 0.00003 0.00004 2.00692 D1 -0.05147 -0.00050 -0.00070 -0.00073 -0.00143 -0.05290 D2 -2.35412 0.00264 -0.00164 -0.00096 -0.00261 -2.35673 D3 3.12043 -0.00107 -0.00031 -0.00061 -0.00091 3.11952 D4 0.81778 0.00207 -0.00124 -0.00084 -0.00209 0.81569 D5 0.10454 0.00052 0.00059 -0.00004 0.00055 0.10510 D6 -3.06421 0.00103 0.00024 -0.00015 0.00009 -3.06412 D7 -0.01516 0.00034 0.00052 0.00115 0.00167 -0.01348 D8 -2.17616 0.00112 0.00039 0.00165 0.00204 -2.17412 D9 1.51158 -0.00229 -0.00016 0.00091 0.00075 1.51234 D10 1.14128 -0.00212 -0.00026 0.00106 0.00080 1.14208 D11 2.22982 -0.00251 0.00145 0.00173 0.00318 2.23300 D12 0.06882 -0.00172 0.00131 0.00223 0.00355 0.07237 D13 -2.52662 -0.00514 0.00077 0.00149 0.00226 -2.52436 D14 -2.89692 -0.00497 0.00066 0.00164 0.00230 -2.89462 D15 -2.04057 -0.00006 0.00115 0.00020 0.00135 -2.03922 D16 -2.57538 -0.00205 0.00099 0.00046 0.00146 -2.57392 D17 2.05696 0.00254 0.00022 -0.00048 -0.00026 2.05670 D18 1.52215 0.00055 0.00006 -0.00021 -0.00016 1.52199 D19 0.07771 -0.00009 -0.00018 -0.00122 -0.00140 0.07631 D20 -3.10081 -0.00003 -0.00048 -0.00052 -0.00100 -3.10181 D21 2.29789 -0.00195 0.00041 -0.00147 -0.00105 2.29684 D22 -0.88063 -0.00190 0.00012 -0.00077 -0.00065 -0.88128 D23 -1.51284 0.00091 -0.00043 -0.00182 -0.00225 -1.51508 D24 1.59183 0.00096 -0.00072 -0.00112 -0.00184 1.58998 D25 -1.55598 0.00060 -0.00067 -0.00235 -0.00302 -1.55900 D26 1.54869 0.00066 -0.00097 -0.00165 -0.00262 1.54607 D27 -2.12937 -0.00157 -0.00053 -0.00053 -0.00106 -2.13043 D28 2.05276 -0.00019 -0.00094 0.00008 -0.00086 2.05190 D29 0.11436 0.00046 0.00098 0.00108 0.00206 0.11642 D30 0.72502 0.00284 0.00097 0.00083 0.00179 0.72680 D31 0.01104 -0.00047 -0.00085 -0.00125 -0.00210 0.00894 D32 2.16697 0.00050 -0.00033 -0.00066 -0.00099 2.16598 D33 2.28427 -0.00057 -0.00073 -0.00269 -0.00342 2.28086 D34 1.83923 -0.00097 -0.00071 -0.00168 -0.00239 1.83684 D35 -2.28803 0.00000 -0.00019 -0.00109 -0.00128 -2.28931 D36 -2.17072 -0.00106 -0.00059 -0.00312 -0.00371 -2.17443 D37 -2.35751 -0.00134 -0.00227 -0.00254 -0.00480 -2.36231 D38 -0.20158 -0.00037 -0.00174 -0.00195 -0.00369 -0.20527 D39 -0.08427 -0.00144 -0.00214 -0.00399 -0.00612 -0.09040 D40 -0.11486 -0.00032 -0.00025 0.00078 0.00054 -0.11432 D41 3.06031 -0.00037 0.00003 0.00015 0.00018 3.06049 D42 0.15663 -0.00013 -0.00046 -0.00195 -0.00242 0.15421 D43 2.26762 -0.00091 0.00016 -0.00129 -0.00113 2.26648 D44 -1.12653 -0.00150 -0.00015 -0.00107 -0.00122 -1.12775 D45 2.90389 -0.00168 0.00029 -0.00070 -0.00040 2.90348 D46 -0.18420 -0.00035 -0.00161 -0.00179 -0.00340 -0.18759 D47 1.99331 0.00012 -0.00137 -0.00130 -0.00267 1.99064 D48 -2.28371 -0.00009 -0.00143 -0.00129 -0.00272 -2.28642 D49 0.64058 -0.00290 0.00029 0.00085 0.00114 0.64172 D50 2.72396 -0.00225 0.00042 0.00116 0.00158 2.72555 D51 -1.50453 -0.00238 0.00042 0.00109 0.00151 -1.50302 D52 0.04064 0.00124 0.00031 0.00124 0.00155 0.04219 D53 2.12402 0.00189 0.00045 0.00155 0.00199 2.12601 D54 -2.10446 0.00176 0.00044 0.00147 0.00191 -2.10255 D55 2.19135 -0.00005 0.00033 0.00102 0.00135 2.19271 D56 -2.00845 0.00060 0.00046 0.00133 0.00179 -2.00665 D57 0.04625 0.00047 0.00046 0.00126 0.00172 0.04797 D58 -2.03997 -0.00086 0.00007 0.00148 0.00155 -2.03842 D59 0.04342 -0.00021 0.00020 0.00179 0.00199 0.04541 D60 2.09812 -0.00034 0.00020 0.00171 0.00191 2.10003 D61 0.08708 0.00052 0.00076 0.00083 0.00159 0.08867 D62 -1.98627 -0.00047 0.00032 -0.00002 0.00031 -1.98596 D63 2.02471 0.00143 -0.00009 0.00016 0.00007 2.02478 D64 1.19045 -0.00276 0.00034 -0.00008 0.00027 1.19072 D65 -0.88291 -0.00375 -0.00009 -0.00092 -0.00101 -0.88392 D66 3.12807 -0.00186 -0.00051 -0.00074 -0.00125 3.12682 D67 -0.96981 -0.00090 0.00041 0.00048 0.00089 -0.96891 D68 -3.04316 -0.00189 -0.00003 -0.00037 -0.00039 -3.04355 D69 0.96782 0.00001 -0.00044 -0.00018 -0.00063 0.96719 D70 -2.98721 0.00015 0.00051 -0.00033 0.00018 -2.98703 D71 1.22262 -0.00084 0.00008 -0.00118 -0.00110 1.22152 D72 -1.04959 0.00105 -0.00034 -0.00100 -0.00134 -1.05093 D73 -1.16460 -0.00066 0.00031 0.00018 0.00049 -1.16411 D74 0.82579 0.00224 -0.00059 -0.00085 -0.00144 0.82435 D75 -3.08272 -0.00025 -0.00034 -0.00085 -0.00119 -3.08392 D76 3.01292 -0.00117 0.00007 -0.00003 0.00004 3.01296 D77 -1.27988 0.00172 -0.00082 -0.00107 -0.00189 -1.28177 D78 1.09479 -0.00077 -0.00058 -0.00107 -0.00165 1.09315 D79 0.99429 -0.00104 0.00016 0.00006 0.00022 0.99451 D80 2.98467 0.00186 -0.00073 -0.00097 -0.00171 2.98296 D81 -0.92384 -0.00063 -0.00049 -0.00097 -0.00146 -0.92530 D82 -0.89078 -0.00343 0.00060 0.00017 0.00077 -0.89002 D83 2.32109 -0.00159 0.00007 0.00036 0.00043 2.32152 D84 3.03700 -0.00064 0.00009 0.00011 0.00020 3.03720 D85 -0.03431 0.00120 -0.00044 0.00030 -0.00014 -0.03445 D86 1.00030 0.00007 0.00044 0.00081 0.00125 1.00155 D87 -2.06572 0.00025 0.00157 0.00068 0.00225 -2.06347 D88 -0.01118 0.00147 -0.00050 0.00022 -0.00029 -0.01147 D89 -3.07721 0.00164 0.00063 0.00009 0.00072 -3.07649 D90 3.05859 -0.00033 0.00006 0.00002 0.00008 3.05868 D91 -0.00743 -0.00015 0.00119 -0.00010 0.00109 -0.00634 D92 -1.54547 -0.00099 0.00011 -0.00015 -0.00003 -1.54550 D93 0.91265 0.00290 0.00014 0.00019 0.00033 0.91298 D94 -3.12253 0.00040 0.00088 -0.00005 0.00083 -3.12170 D95 1.52206 -0.00117 -0.00100 -0.00002 -0.00102 1.52104 D96 -2.30301 0.00272 -0.00097 0.00032 -0.00066 -2.30367 D97 -0.05500 0.00022 -0.00023 0.00007 -0.00016 -0.05516 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008937 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-1.640680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442251 1.205360 0.192314 2 6 0 0.817943 0.048844 0.905463 3 6 0 -0.655009 0.328175 0.934723 4 6 0 -0.808546 1.661181 0.243681 5 8 0 0.430928 2.073088 -0.239539 6 1 0 1.322982 -0.204046 1.834265 7 1 0 -1.136340 0.329958 1.912801 8 8 0 -1.800365 2.309789 0.060357 9 8 0 2.595599 1.428336 -0.050066 10 6 0 -1.007093 -0.800308 -1.467444 11 6 0 0.510985 -1.131322 -1.552810 12 6 0 1.056312 -1.521879 -0.176150 13 6 0 0.197934 -2.504389 0.517382 14 6 0 -1.111368 -2.196496 0.594748 15 6 0 -1.513075 -0.901415 -0.015466 16 1 0 0.676528 -1.973567 -2.235031 17 1 0 1.082432 -0.290593 -1.959357 18 1 0 -1.219782 0.193351 -1.875851 19 1 0 -1.582061 -1.510266 -2.071303 20 1 0 0.626054 -3.384707 0.990387 21 1 0 -1.830820 -2.810173 1.130644 22 1 0 -2.572572 -0.659316 0.073385 23 1 0 2.128328 -1.711333 -0.156529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495283 0.000000 3 C 2.391469 1.499490 0.000000 4 C 2.297063 2.383916 1.509311 0.000000 5 O 1.400793 2.357620 2.367039 1.392647 0.000000 6 H 2.167177 1.087056 2.237160 3.248453 3.206519 7 H 3.221107 2.216523 1.090100 2.159992 3.182357 8 O 3.428080 3.561125 2.450133 1.199168 2.263766 9 O 1.199449 2.444605 3.570241 3.424720 2.266584 10 C 3.574463 3.111673 2.677283 3.004380 3.439777 11 C 3.061502 2.744107 3.110867 3.573040 3.464006 12 C 2.778947 1.921947 2.754153 3.712927 3.649508 13 C 3.926351 2.655940 2.987491 4.294169 4.645483 14 C 4.272651 2.976632 2.588012 3.885437 4.615632 15 C 3.635329 2.680438 1.775113 2.670284 3.560480 16 H 4.072335 3.738028 4.137433 4.643366 4.518598 17 H 2.645190 2.896958 3.431804 3.498371 2.994866 18 H 3.519643 3.450930 2.869926 2.610758 2.989276 19 H 4.652424 4.129405 3.643554 4.001944 4.499768 20 H 4.729885 3.439957 3.928067 5.298739 5.598063 21 H 5.264785 3.903925 3.357103 4.671697 5.553300 22 H 4.428314 3.562224 2.322518 2.919845 4.072464 23 H 3.016536 2.437860 3.619031 4.489905 4.148481 6 7 8 9 10 6 H 0.000000 7 H 2.517854 0.000000 8 O 4.384223 2.791453 0.000000 9 O 2.799095 4.357367 4.484824 0.000000 10 C 4.084857 3.566547 3.554737 4.467125 0.000000 11 C 3.604366 4.106029 4.448133 3.627079 1.556091 12 C 2.418587 3.549751 4.785208 3.330026 2.538847 13 C 2.879495 3.429432 5.232435 4.640811 2.880194 14 C 3.381171 2.849711 4.589868 5.224633 2.492559 15 C 3.457028 2.318711 3.224920 4.723360 1.540934 16 H 4.484225 5.079097 5.454442 4.475472 2.190960 17 H 3.802226 4.505734 4.376271 2.981574 2.206333 18 H 4.515367 3.792032 2.926651 4.406337 1.095167 19 H 5.039737 4.411142 4.380006 5.493052 1.095114 20 H 3.363694 4.213741 6.259372 5.303492 3.922655 21 H 4.151318 3.309757 5.230722 6.241171 3.386465 22 H 4.299222 2.534734 3.067907 5.575260 2.201081 23 H 2.623692 4.371161 5.625930 3.176035 3.518427 11 12 13 14 15 11 C 0.000000 12 C 1.531375 0.000000 13 C 2.503798 1.477540 0.000000 14 C 2.894586 2.397546 1.347240 0.000000 15 C 2.552078 2.648120 2.404372 1.486931 0.000000 16 H 1.096452 2.141787 2.843695 3.354686 3.297019 17 H 1.094833 2.167159 3.437654 3.868938 3.299768 18 H 2.203331 3.318373 3.874956 3.439038 2.178432 19 H 2.189355 3.248500 3.295141 2.792901 2.145210 20 H 3.399828 2.239655 1.087189 2.141731 3.428462 21 H 3.937451 3.420956 2.141363 1.086920 2.248975 22 H 3.517901 3.738326 3.358144 2.184001 1.090432 23 H 2.214003 1.088805 2.193061 3.360868 3.733052 16 17 18 19 20 16 H 0.000000 17 H 1.753042 0.000000 18 H 2.901816 2.354010 0.000000 19 H 2.311423 2.932518 1.752644 0.000000 20 H 3.520964 4.299164 4.942158 4.214647 0.000000 21 H 4.279541 4.937958 4.293430 3.464695 2.527052 22 H 4.196748 4.198458 2.521231 2.510959 4.301146 23 H 2.548855 2.522417 4.218261 4.180164 2.524366 21 22 23 21 H 0.000000 22 H 2.508821 0.000000 23 H 4.305708 4.822662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.477723 1.158565 -0.203080 2 6 0 0.250590 0.751352 -0.954207 3 6 0 0.233551 -0.747925 -0.935512 4 6 0 1.480340 -1.138379 -0.179812 5 8 0 2.109520 0.010761 0.292499 6 1 0 0.140940 1.265897 -1.905475 7 1 0 0.179926 -1.251651 -1.900759 8 8 0 1.911568 -2.231996 0.056930 9 8 0 1.914661 2.252691 0.021981 10 6 0 -1.039545 -0.792868 1.419281 11 6 0 -1.066476 0.762622 1.453143 12 6 0 -1.284658 1.329221 0.047273 13 6 0 -2.388553 0.659025 -0.670623 14 6 0 -2.343234 -0.687075 -0.702523 15 6 0 -1.179445 -1.315864 -0.023418 16 1 0 -1.886403 1.112767 2.091362 17 1 0 -0.146539 1.170259 1.884661 18 1 0 -0.125253 -1.183646 1.878361 19 1 0 -1.873412 -1.196928 2.002955 20 1 0 -3.146529 1.236496 -1.194054 21 1 0 -3.064844 -1.288634 -1.249150 22 1 0 -1.148604 -2.404602 -0.075770 23 1 0 -1.257027 2.416344 -0.006549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402817 0.8730393 0.6603100 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2095097717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721836750 A.U. after 8 cycles Convg = 0.7108D-08 -V/T = 2.0096 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 0.000127520 0.000091790 0.000125408 2 6 0.006186640 -0.038003747 -0.026520538 3 6 -0.018506267 -0.026278678 -0.020209036 4 6 0.000055188 0.000001534 0.000001716 5 8 0.000009984 0.000041229 -0.000031853 6 1 -0.000170725 0.000011519 0.000253721 7 1 -0.000014175 0.000116694 -0.000170967 8 8 0.000140657 -0.000049095 0.000005204 9 8 -0.000145258 -0.000023859 -0.000024857 10 6 -0.000058329 0.000165597 -0.000205042 11 6 -0.000073387 -0.000007646 0.000107433 12 6 -0.005646743 0.038151977 0.026060823 13 6 -0.000003394 -0.000191501 0.000093383 14 6 -0.000091497 0.000032220 0.000094029 15 6 0.018197911 0.026071200 0.020184242 16 1 -0.000037302 0.000000251 -0.000002173 17 1 -0.000012805 -0.000015600 0.000037506 18 1 -0.000002346 -0.000073959 0.000266365 19 1 -0.000035403 -0.000062023 -0.000014802 20 1 0.000039515 0.000009212 -0.000002025 21 1 -0.000006620 0.000000147 -0.000000888 22 1 0.000033746 0.000011946 -0.000008362 23 1 0.000013092 0.000000791 -0.000039286 ------------------------------------------------------------------- Cartesian Forces: Max 0.038151977 RMS 0.010224102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023914932 RMS 0.003114811 Search for a local minimum. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.76D-06 DEPred=-1.64D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.2613D+00 5.6955D-02 Trust test= 1.08D+00 RLast= 1.90D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 0 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00106 0.00457 0.00712 0.00833 0.00963 Eigenvalues --- 0.00981 0.01365 0.01466 0.01986 0.02027 Eigenvalues --- 0.02104 0.02381 0.02608 0.02718 0.03313 Eigenvalues --- 0.03377 0.03757 0.04020 0.04324 0.04586 Eigenvalues --- 0.05082 0.05649 0.05916 0.06313 0.06641 Eigenvalues --- 0.06969 0.07463 0.07734 0.08902 0.09614 Eigenvalues --- 0.09968 0.11334 0.12160 0.12557 0.13596 Eigenvalues --- 0.15265 0.15985 0.18658 0.21921 0.22850 Eigenvalues --- 0.24063 0.24251 0.25153 0.26625 0.28578 Eigenvalues --- 0.29369 0.30576 0.31738 0.32628 0.33758 Eigenvalues --- 0.33935 0.35003 0.35692 0.35867 0.35979 Eigenvalues --- 0.36118 0.40675 0.48700 0.57107 0.92987 Eigenvalues --- 1.019951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.68920179D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80292 -0.70740 -0.22153 0.08059 0.04542 Iteration 1 RMS(Cart)= 0.00274372 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82568 -0.00027 -0.00011 0.00005 -0.00006 2.82561 R2 2.64712 0.00063 0.00028 -0.00002 0.00027 2.64738 R3 2.26663 -0.00014 0.00005 -0.00006 -0.00001 2.26662 R4 2.83363 0.00400 -0.00056 -0.00003 -0.00060 2.83302 R5 2.05424 0.00680 0.00035 -0.00002 0.00032 2.05455 R6 3.63195 -0.02391 0.00000 0.00000 0.00000 3.63195 R7 2.85218 -0.00021 0.00011 0.00001 0.00012 2.85230 R8 2.05999 0.00411 0.00003 0.00008 0.00010 2.06009 R9 5.05933 -0.00848 -0.00059 -0.00067 -0.00126 5.05808 R10 3.35448 -0.01753 0.00000 0.00000 0.00000 3.35448 R11 5.42337 -0.00192 -0.00042 0.00110 0.00069 5.42406 R12 2.63172 0.00077 0.00002 -0.00008 -0.00006 2.63166 R13 2.26610 -0.00014 0.00008 -0.00001 0.00007 2.26617 R14 4.57047 -0.01112 0.00064 -0.00015 0.00051 4.57098 R15 5.44146 -0.00697 -0.00283 -0.00246 -0.00529 5.43617 R16 4.38173 -0.00895 -0.00030 0.00005 -0.00024 4.38149 R17 2.94059 -0.00247 0.00003 -0.00007 -0.00004 2.94054 R18 2.91194 0.00187 -0.00071 0.00023 -0.00048 2.91146 R19 2.06957 -0.00172 0.00047 0.00012 0.00060 2.07016 R20 2.06947 0.00007 -0.00016 0.00005 -0.00011 2.06935 R21 2.89388 0.00039 -0.00022 -0.00004 -0.00026 2.89362 R22 2.07199 -0.00001 0.00000 -0.00001 -0.00001 2.07199 R23 2.06893 -0.00003 0.00002 0.00001 0.00003 2.06897 R24 2.79215 0.00238 -0.00004 -0.00003 -0.00007 2.79207 R25 2.05754 0.00001 -0.00001 0.00001 0.00000 2.05755 R26 2.54591 -0.00222 -0.00023 0.00006 -0.00017 2.54575 R27 2.05449 0.00001 0.00000 0.00001 0.00000 2.05449 R28 2.80989 -0.00035 0.00015 0.00017 0.00032 2.81021 R29 2.05398 0.00000 0.00000 0.00000 -0.00001 2.05397 R30 2.06062 -0.00003 0.00003 -0.00001 0.00002 2.06063 A1 1.90151 -0.00026 -0.00033 0.00001 -0.00033 1.90118 A2 2.26742 0.00015 0.00033 0.00004 0.00036 2.26778 A3 2.11386 0.00012 0.00000 -0.00005 -0.00006 2.11380 A4 1.84976 -0.00009 0.00050 0.00003 0.00054 1.85029 A5 1.97519 -0.00099 0.00046 0.00023 0.00069 1.97588 A6 2.07491 -0.00172 -0.00041 0.00026 -0.00014 2.07478 A7 1.82918 -0.00046 -0.00021 -0.00010 -0.00031 1.82887 A8 2.03929 -0.00147 0.00052 -0.00039 0.00013 2.03943 A9 1.60396 -0.00035 0.00079 0.00121 0.00200 1.60596 A10 1.73701 -0.00031 0.00105 0.00225 0.00330 1.74031 A11 1.94383 0.00040 -0.00029 -0.00055 -0.00085 1.94298 A12 1.51886 -0.00242 -0.00057 -0.00020 -0.00077 1.51809 A13 1.12972 -0.00222 -0.00065 -0.00001 -0.00065 1.12907 A14 2.41533 0.00355 -0.00048 0.00003 -0.00046 2.41487 A15 2.48465 0.00252 -0.00134 -0.00166 -0.00301 2.48164 A16 1.90662 -0.00006 0.00014 0.00018 0.00032 1.90695 A17 2.25471 0.00005 -0.00023 -0.00013 -0.00036 2.25435 A18 2.12128 0.00000 0.00010 -0.00005 0.00005 2.12133 A19 1.93090 0.00081 -0.00004 -0.00009 -0.00013 1.93077 A20 0.88319 -0.00617 -0.00025 0.00005 -0.00019 0.88300 A21 1.17404 -0.00407 0.00052 0.00090 0.00142 1.17547 A22 0.82945 -0.00426 0.00014 -0.00002 0.00012 0.82957 A23 1.58139 -0.00202 -0.00036 -0.00108 -0.00145 1.57994 A24 0.68471 -0.00356 0.00010 0.00022 0.00033 0.68503 A25 2.56267 -0.00193 0.00019 0.00018 0.00037 2.56304 A26 1.93700 -0.00275 0.00010 -0.00022 -0.00012 1.93688 A27 1.94122 -0.00031 -0.00056 0.00062 0.00006 1.94128 A28 1.92202 0.00288 -0.00003 0.00003 0.00000 1.92202 A29 1.92533 0.00071 -0.00001 -0.00008 -0.00009 1.92524 A30 1.88036 0.00159 0.00004 -0.00016 -0.00012 1.88024 A31 1.85523 -0.00197 0.00049 -0.00021 0.00029 1.85551 A32 1.93087 0.00107 0.00003 0.00024 0.00026 1.93113 A33 1.92285 -0.00013 0.00021 -0.00012 0.00009 1.92294 A34 1.94574 -0.00048 -0.00007 0.00002 -0.00005 1.94569 A35 1.88565 0.00003 0.00022 0.00011 0.00033 1.88598 A36 1.92175 -0.00071 -0.00028 -0.00016 -0.00045 1.92130 A37 1.85461 0.00019 -0.00010 -0.00010 -0.00020 1.85442 A38 2.27517 0.00459 0.00047 -0.00008 0.00038 2.27555 A39 1.54206 -0.00225 0.00077 0.00060 0.00137 1.54344 A40 1.96565 -0.00158 0.00019 0.00042 0.00061 1.96626 A41 1.99455 -0.00058 0.00016 -0.00016 0.00000 1.99455 A42 2.03513 -0.00009 -0.00030 0.00011 -0.00020 2.03494 A43 1.74251 0.00070 -0.00022 -0.00062 -0.00085 1.74166 A44 1.86924 -0.00080 -0.00037 -0.00006 -0.00043 1.86881 A45 2.02592 -0.00241 0.00012 -0.00002 0.00010 2.02602 A46 2.11050 0.00209 0.00014 -0.00010 0.00004 2.11053 A47 2.14452 0.00020 -0.00024 0.00012 -0.00012 2.14440 A48 2.02421 0.00051 -0.00001 0.00006 0.00004 2.02425 A49 2.14428 -0.00034 0.00000 0.00001 0.00001 2.14429 A50 2.11212 -0.00018 -0.00003 -0.00003 -0.00006 2.11206 A51 2.33978 0.00423 -0.00010 -0.00060 -0.00071 2.33908 A52 1.64824 -0.00118 0.00059 0.00125 0.00184 1.65008 A53 1.54299 -0.00071 -0.00115 -0.00055 -0.00170 1.54130 A54 1.93385 -0.00081 -0.00008 -0.00026 -0.00034 1.93351 A55 1.96195 -0.00118 0.00065 0.00019 0.00084 1.96279 A56 2.00692 -0.00015 -0.00009 0.00000 -0.00008 2.00684 D1 -0.05290 -0.00049 -0.00057 -0.00114 -0.00170 -0.05461 D2 -2.35673 0.00264 -0.00080 -0.00170 -0.00250 -2.35923 D3 3.11952 -0.00106 -0.00008 -0.00066 -0.00074 3.11878 D4 0.81569 0.00207 -0.00032 -0.00122 -0.00154 0.81415 D5 0.10510 0.00053 -0.00004 0.00034 0.00030 0.10539 D6 -3.06412 0.00104 -0.00047 -0.00008 -0.00056 -3.06467 D7 -0.01348 0.00033 0.00090 0.00141 0.00231 -0.01117 D8 -2.17412 0.00113 0.00111 0.00246 0.00357 -2.17055 D9 1.51234 -0.00228 0.00051 0.00152 0.00204 1.51437 D10 1.14208 -0.00208 0.00044 0.00189 0.00232 1.14440 D11 2.23300 -0.00253 0.00169 0.00198 0.00367 2.23668 D12 0.07237 -0.00173 0.00190 0.00303 0.00493 0.07730 D13 -2.52436 -0.00514 0.00130 0.00209 0.00340 -2.52096 D14 -2.89462 -0.00493 0.00123 0.00246 0.00369 -2.89093 D15 -2.03922 -0.00014 0.00062 0.00014 0.00077 -2.03845 D16 -2.57392 -0.00212 0.00077 0.00053 0.00130 -2.57262 D17 2.05670 0.00254 -0.00019 -0.00037 -0.00057 2.05612 D18 1.52199 0.00056 -0.00005 0.00001 -0.00004 1.52195 D19 0.07631 -0.00007 -0.00094 -0.00126 -0.00220 0.07411 D20 -3.10181 -0.00002 -0.00082 -0.00120 -0.00202 -3.10382 D21 2.29684 -0.00196 -0.00063 -0.00216 -0.00279 2.29405 D22 -0.88128 -0.00192 -0.00051 -0.00209 -0.00260 -0.88388 D23 -1.51508 0.00091 -0.00162 -0.00247 -0.00409 -1.51917 D24 1.58998 0.00096 -0.00149 -0.00240 -0.00390 1.58608 D25 -1.55900 0.00060 -0.00207 -0.00385 -0.00592 -1.56492 D26 1.54607 0.00064 -0.00195 -0.00379 -0.00573 1.54033 D27 -2.13043 -0.00154 -0.00060 -0.00035 -0.00094 -2.13137 D28 2.05190 -0.00015 -0.00045 0.00052 0.00007 2.05197 D29 0.11642 0.00048 0.00133 0.00160 0.00293 0.11935 D30 0.72680 0.00280 0.00107 0.00135 0.00241 0.72921 D31 0.00894 -0.00046 -0.00130 -0.00251 -0.00381 0.00513 D32 2.16598 0.00047 -0.00068 -0.00148 -0.00216 2.16382 D33 2.28086 -0.00056 -0.00185 -0.00439 -0.00624 2.27462 D34 1.83684 -0.00095 -0.00157 -0.00266 -0.00423 1.83261 D35 -2.28931 -0.00002 -0.00094 -0.00164 -0.00258 -2.29189 D36 -2.17443 -0.00106 -0.00212 -0.00454 -0.00666 -2.18109 D37 -2.36231 -0.00132 -0.00303 -0.00380 -0.00682 -2.36914 D38 -0.20527 -0.00039 -0.00241 -0.00277 -0.00518 -0.21045 D39 -0.09040 -0.00142 -0.00358 -0.00567 -0.00925 -0.09965 D40 -0.11432 -0.00034 0.00062 0.00059 0.00121 -0.11312 D41 3.06049 -0.00038 0.00051 0.00054 0.00105 3.06153 D42 0.15421 -0.00012 -0.00226 -0.00217 -0.00443 0.14978 D43 2.26648 -0.00093 -0.00107 -0.00184 -0.00291 2.26358 D44 -1.12775 -0.00147 -0.00137 -0.00159 -0.00295 -1.13070 D45 2.90348 -0.00170 -0.00080 -0.00136 -0.00216 2.90133 D46 -0.18759 -0.00036 -0.00227 -0.00244 -0.00471 -0.19230 D47 1.99064 0.00014 -0.00175 -0.00177 -0.00352 1.98712 D48 -2.28642 -0.00007 -0.00191 -0.00180 -0.00372 -2.29014 D49 0.64172 -0.00288 0.00064 0.00210 0.00274 0.64446 D50 2.72555 -0.00224 0.00107 0.00231 0.00338 2.72893 D51 -1.50302 -0.00238 0.00103 0.00213 0.00317 -1.49985 D52 0.04219 0.00125 0.00081 0.00244 0.00325 0.04544 D53 2.12601 0.00188 0.00124 0.00265 0.00389 2.12990 D54 -2.10255 0.00174 0.00121 0.00247 0.00367 -2.09888 D55 2.19271 -0.00003 0.00047 0.00262 0.00309 2.19579 D56 -2.00665 0.00061 0.00090 0.00283 0.00373 -2.00293 D57 0.04797 0.00046 0.00087 0.00264 0.00351 0.05148 D58 -2.03842 -0.00084 0.00072 0.00276 0.00348 -2.03494 D59 0.04541 -0.00021 0.00115 0.00297 0.00412 0.04952 D60 2.10003 -0.00035 0.00112 0.00278 0.00390 2.10393 D61 0.08867 0.00053 0.00107 0.00113 0.00220 0.09088 D62 -1.98596 -0.00049 0.00028 -0.00007 0.00021 -1.98575 D63 2.02478 0.00142 -0.00008 -0.00001 -0.00009 2.02468 D64 1.19072 -0.00272 0.00033 -0.00035 -0.00002 1.19070 D65 -0.88392 -0.00374 -0.00046 -0.00155 -0.00201 -0.88593 D66 3.12682 -0.00184 -0.00082 -0.00150 -0.00231 3.12451 D67 -0.96891 -0.00090 0.00099 -0.00093 0.00006 -0.96886 D68 -3.04355 -0.00192 0.00019 -0.00213 -0.00194 -3.04549 D69 0.96719 -0.00002 -0.00017 -0.00207 -0.00224 0.96495 D70 -2.98703 0.00017 0.00038 -0.00055 -0.00017 -2.98720 D71 1.22152 -0.00085 -0.00041 -0.00175 -0.00216 1.21936 D72 -1.05093 0.00105 -0.00077 -0.00169 -0.00246 -1.05339 D73 -1.16411 -0.00068 0.00080 -0.00071 0.00009 -1.16402 D74 0.82435 0.00224 -0.00083 -0.00185 -0.00268 0.82166 D75 -3.08392 -0.00024 -0.00092 -0.00140 -0.00232 -3.08624 D76 3.01296 -0.00118 0.00038 -0.00078 -0.00039 3.01256 D77 -1.28177 0.00173 -0.00125 -0.00191 -0.00317 -1.28494 D78 1.09315 -0.00074 -0.00134 -0.00147 -0.00280 1.09035 D79 0.99451 -0.00105 0.00052 -0.00063 -0.00011 0.99440 D80 2.98296 0.00187 -0.00111 -0.00177 -0.00288 2.98008 D81 -0.92530 -0.00061 -0.00119 -0.00132 -0.00252 -0.92782 D82 -0.89002 -0.00343 0.00050 0.00010 0.00060 -0.88941 D83 2.32152 -0.00157 0.00020 0.00012 0.00033 2.32185 D84 3.03720 -0.00064 0.00037 -0.00024 0.00013 3.03733 D85 -0.03445 0.00122 0.00007 -0.00022 -0.00015 -0.03460 D86 1.00155 0.00005 0.00102 0.00132 0.00234 1.00389 D87 -2.06347 0.00020 0.00174 0.00073 0.00246 -2.06101 D88 -0.01147 0.00150 -0.00010 0.00082 0.00072 -0.01075 D89 -3.07649 0.00165 0.00062 0.00023 0.00085 -3.07564 D90 3.05868 -0.00032 0.00022 0.00079 0.00102 3.05969 D91 -0.00634 -0.00016 0.00094 0.00020 0.00114 -0.00520 D92 -1.54550 -0.00099 -0.00016 -0.00023 -0.00039 -1.54590 D93 0.91298 0.00288 0.00008 -0.00025 -0.00017 0.91281 D94 -3.12170 0.00036 0.00083 -0.00021 0.00063 -3.12107 D95 1.52104 -0.00115 -0.00087 0.00035 -0.00051 1.52053 D96 -2.30367 0.00271 -0.00062 0.00034 -0.00029 -2.30395 D97 -0.05516 0.00020 0.00013 0.00038 0.00051 -0.05465 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014811 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-1.495719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444682 1.204347 0.195586 2 6 0 0.817495 0.048186 0.906710 3 6 0 -0.654991 0.328522 0.933414 4 6 0 -0.806164 1.660586 0.239904 5 8 0 0.434766 2.072228 -0.239696 6 1 0 1.320327 -0.206964 1.836287 7 1 0 -1.137633 0.333448 1.910891 8 8 0 -1.797604 2.308680 0.052519 9 8 0 2.598750 1.426782 -0.043828 10 6 0 -1.009469 -0.801594 -1.466893 11 6 0 0.509349 -1.128904 -1.552952 12 6 0 1.055962 -1.520837 -0.177347 13 6 0 0.198821 -2.503992 0.516716 14 6 0 -1.110492 -2.196918 0.595604 15 6 0 -1.513887 -0.902165 -0.014604 16 1 0 0.676981 -1.969027 -2.237271 17 1 0 1.078835 -0.285874 -1.957528 18 1 0 -1.225049 0.191357 -1.876351 19 1 0 -1.583082 -1.513856 -2.069218 20 1 0 0.627810 -3.384402 0.988765 21 1 0 -1.828872 -2.810798 1.132696 22 1 0 -2.573343 -0.660534 0.076094 23 1 0 2.128052 -1.710000 -0.158894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495249 0.000000 3 C 2.391671 1.499172 0.000000 4 C 2.297047 2.383429 1.509373 0.000000 5 O 1.400934 2.357429 2.367334 1.392614 0.000000 6 H 2.167756 1.087223 2.236919 3.249330 3.207591 7 H 3.220107 2.216366 1.090151 2.159483 3.181323 8 O 3.428183 3.560649 2.450014 1.199205 2.263797 9 O 1.199445 2.444773 3.570435 3.424705 2.266669 10 C 3.579175 3.113505 2.676619 3.002802 3.442482 11 C 3.062073 2.744163 3.108342 3.567375 3.460845 12 C 2.777915 1.921947 2.753412 3.709861 3.646901 13 C 3.925184 2.654894 2.987602 4.293056 4.644310 14 C 4.272884 2.975637 2.588328 3.885805 4.616401 15 C 3.637953 2.680919 1.775113 2.670831 3.562994 16 H 4.071665 3.738116 4.135955 4.637910 4.514501 17 H 2.643956 2.895472 3.426541 3.488644 2.987712 18 H 3.527965 3.455129 2.870289 2.610103 2.995213 19 H 4.656750 4.130241 3.643008 4.001591 4.503206 20 H 4.727900 3.438804 3.928670 5.298017 5.596534 21 H 5.264573 3.902323 3.357535 4.672932 5.554409 22 H 4.431319 3.562301 2.322348 2.921876 4.076326 23 H 3.014311 2.438091 3.618568 4.486593 4.144755 6 7 8 9 10 6 H 0.000000 7 H 2.517772 0.000000 8 O 4.385406 2.791174 0.000000 9 O 2.799701 4.356244 4.484969 0.000000 10 C 4.085649 3.565693 3.550151 4.473256 0.000000 11 C 3.604802 4.104781 4.440332 3.629680 1.556068 12 C 2.418858 3.551193 4.781305 3.329636 2.538946 13 C 2.876696 3.432331 5.230966 4.639488 2.879727 14 C 3.377587 2.851924 4.589933 5.224802 2.492194 15 C 3.455701 2.318585 3.224054 4.726375 1.540680 16 H 4.484711 5.079514 5.446603 4.476148 2.191004 17 H 3.802312 4.501217 4.364161 2.984222 2.206288 18 H 4.518991 3.790915 2.920859 4.416543 1.095483 19 H 5.038921 4.410468 4.377165 5.498843 1.095055 20 H 3.360652 4.217762 6.258624 5.300787 3.921969 21 H 4.146378 3.312051 5.232286 6.240603 3.386176 22 H 4.297054 2.532932 3.068968 5.578693 2.201456 23 H 2.625315 4.373143 5.621855 3.173987 3.518537 11 12 13 14 15 11 C 0.000000 12 C 1.531237 0.000000 13 C 2.504160 1.477500 0.000000 14 C 2.894967 2.397512 1.347152 0.000000 15 C 2.551746 2.648276 2.404479 1.487101 0.000000 16 H 1.096449 2.141912 2.845921 3.357406 3.298234 17 H 1.094850 2.166726 3.437492 3.868298 3.298026 18 H 2.203591 3.319825 3.875446 3.439120 2.178376 19 H 2.189289 3.247119 3.292811 2.791271 2.144853 20 H 3.400240 2.239644 1.087191 2.141586 3.428574 21 H 3.938115 3.420889 2.141285 1.086916 2.249088 22 H 3.517975 3.738477 3.358181 2.184102 1.090440 23 H 2.213881 1.088806 2.192898 3.360733 3.733247 16 17 18 19 20 16 H 0.000000 17 H 1.752925 0.000000 18 H 2.900903 2.354192 0.000000 19 H 2.311560 2.933635 1.753037 0.000000 20 H 3.523211 4.299412 4.942473 4.211681 0.000000 21 H 4.283055 4.937559 4.293240 3.463341 2.526861 22 H 4.198621 4.196951 2.521044 2.512199 4.301140 23 H 2.548010 2.522712 4.219965 4.178556 2.524177 21 22 23 21 H 0.000000 22 H 2.508840 0.000000 23 H 4.305486 4.822832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.480823 1.156618 -0.202798 2 6 0 0.252053 0.752784 -0.953006 3 6 0 0.231617 -0.746163 -0.936963 4 6 0 1.476856 -1.140317 -0.180505 5 8 0 2.109653 0.006696 0.292043 6 1 0 0.141104 1.269239 -1.903279 7 1 0 0.179132 -1.248246 -1.903186 8 8 0 1.904344 -2.235418 0.056352 9 8 0 1.920727 2.249398 0.023001 10 6 0 -1.043169 -0.797702 1.416025 11 6 0 -1.061810 0.757735 1.456179 12 6 0 -1.279731 1.331449 0.053307 13 6 0 -2.386072 0.668315 -0.667298 14 6 0 -2.345429 -0.677682 -0.705471 15 6 0 -1.184011 -1.313823 -0.028785 16 1 0 -1.878182 1.109720 2.097929 17 1 0 -0.138671 1.158738 1.887116 18 1 0 -0.131253 -1.195409 1.874632 19 1 0 -1.880023 -1.199625 1.996781 20 1 0 -3.142412 1.250720 -1.187624 21 1 0 -3.068826 -1.274163 -1.255283 22 1 0 -1.156732 -2.402376 -0.086817 23 1 0 -1.248687 2.418716 0.004459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402557 0.8732653 0.6604410 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2489603791 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721838317 A.U. after 9 cycles Convg = 0.4372D-08 -V/T = 2.0096 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 0.000048100 0.000129004 0.000095490 2 6 0.006436531 -0.038029444 -0.026462432 3 6 -0.018670001 -0.026167960 -0.020140432 4 6 -0.000042570 0.000038395 -0.000027510 5 8 0.000019187 -0.000006035 0.000000576 6 1 -0.000179057 0.000052388 0.000117012 7 1 0.000030737 0.000077473 -0.000158795 8 8 0.000179451 -0.000034001 0.000010007 9 8 -0.000168451 -0.000037679 0.000018505 10 6 -0.000108939 0.000360760 -0.000337828 11 6 -0.000058596 0.000047309 0.000062160 12 6 -0.005641457 0.038008515 0.026222775 13 6 0.000030961 -0.000305513 0.000021143 14 6 -0.000203830 0.000148158 0.000096617 15 6 0.018309230 0.026052735 0.020315477 16 1 -0.000042085 -0.000014550 0.000014996 17 1 -0.000031058 -0.000023910 0.000006799 18 1 0.000038523 -0.000274361 0.000316808 19 1 -0.000052257 -0.000068747 -0.000063708 20 1 0.000053943 0.000028407 0.000023397 21 1 -0.000013156 -0.000014911 -0.000021715 22 1 0.000044268 0.000003113 -0.000076247 23 1 0.000020526 0.000030854 -0.000033094 ------------------------------------------------------------------- Cartesian Forces: Max 0.038029444 RMS 0.010228202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023895151 RMS 0.003113639 Search for a local minimum. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.57D-06 DEPred=-1.50D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.2613D+00 9.2056D-02 Trust test= 1.05D+00 RLast= 3.07D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 0 ITU= 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.00385 0.00701 0.00830 0.00897 Eigenvalues --- 0.00984 0.01366 0.01479 0.01887 0.01973 Eigenvalues --- 0.02070 0.02271 0.02394 0.02655 0.03349 Eigenvalues --- 0.03405 0.03759 0.04008 0.04291 0.04575 Eigenvalues --- 0.05113 0.05726 0.05927 0.06318 0.06540 Eigenvalues --- 0.06975 0.07418 0.07666 0.09021 0.09696 Eigenvalues --- 0.10088 0.11331 0.12182 0.12584 0.13660 Eigenvalues --- 0.15293 0.15506 0.18744 0.21450 0.22799 Eigenvalues --- 0.24052 0.24295 0.25171 0.27010 0.28280 Eigenvalues --- 0.29239 0.30463 0.31770 0.32468 0.33761 Eigenvalues --- 0.33795 0.35092 0.35796 0.35850 0.35977 Eigenvalues --- 0.36136 0.42257 0.48237 0.62110 0.92984 Eigenvalues --- 1.028821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.70352866D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01887 -0.53956 -1.23762 0.61186 0.14645 Iteration 1 RMS(Cart)= 0.00355523 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82561 -0.00031 -0.00004 -0.00026 -0.00030 2.82531 R2 2.64738 0.00061 0.00007 0.00008 0.00015 2.64753 R3 2.26662 -0.00018 -0.00003 -0.00001 -0.00005 2.26658 R4 2.83302 0.00414 -0.00009 0.00045 0.00035 2.83338 R5 2.05455 0.00669 0.00029 -0.00012 0.00016 2.05471 R6 3.63195 -0.02390 0.00000 0.00000 0.00000 3.63195 R7 2.85230 -0.00018 0.00035 0.00010 0.00045 2.85275 R8 2.06009 0.00409 -0.00021 0.00005 -0.00016 2.05993 R9 5.05808 -0.00842 -0.00096 -0.00065 -0.00160 5.05647 R10 3.35448 -0.01754 0.00000 0.00000 0.00000 3.35448 R11 5.42406 -0.00192 0.00042 -0.00231 -0.00189 5.42217 R12 2.63166 0.00074 0.00017 -0.00025 -0.00008 2.63158 R13 2.26617 -0.00017 0.00002 -0.00002 0.00000 2.26617 R14 4.57098 -0.01115 0.00150 -0.00038 0.00114 4.57212 R15 5.43617 -0.00694 -0.00369 -0.00226 -0.00594 5.43023 R16 4.38149 -0.00894 -0.00077 0.00071 -0.00004 4.38145 R17 2.94054 -0.00244 -0.00023 0.00000 -0.00022 2.94032 R18 2.91146 0.00192 -0.00041 -0.00003 -0.00044 2.91102 R19 2.07016 -0.00189 0.00023 -0.00031 -0.00008 2.07008 R20 2.06935 0.00011 -0.00004 0.00005 0.00001 2.06936 R21 2.89362 0.00046 -0.00028 0.00017 -0.00011 2.89351 R22 2.07199 -0.00001 -0.00001 0.00001 0.00000 2.07199 R23 2.06897 -0.00003 0.00000 -0.00002 -0.00002 2.06895 R24 2.79207 0.00237 0.00025 0.00001 0.00025 2.79233 R25 2.05755 0.00002 0.00002 0.00000 0.00001 2.05756 R26 2.54575 -0.00213 0.00006 -0.00003 0.00003 2.54578 R27 2.05449 0.00001 0.00000 0.00000 0.00000 2.05449 R28 2.81021 -0.00040 0.00057 -0.00011 0.00046 2.81067 R29 2.05397 0.00000 -0.00001 0.00000 -0.00001 2.05397 R30 2.06063 -0.00005 -0.00004 -0.00001 -0.00005 2.06059 A1 1.90118 -0.00022 -0.00031 0.00002 -0.00030 1.90088 A2 2.26778 0.00010 0.00034 0.00002 0.00036 2.26814 A3 2.11380 0.00013 -0.00005 -0.00004 -0.00009 2.11371 A4 1.85029 -0.00015 0.00067 -0.00002 0.00065 1.85094 A5 1.97588 -0.00097 0.00061 0.00002 0.00064 1.97652 A6 2.07478 -0.00169 -0.00103 -0.00004 -0.00106 2.07372 A7 1.82887 -0.00044 -0.00058 -0.00014 -0.00072 1.82815 A8 2.03943 -0.00149 -0.00015 0.00013 -0.00001 2.03941 A9 1.60596 -0.00035 0.00204 0.00043 0.00246 1.60842 A10 1.74031 -0.00032 0.00321 0.00069 0.00390 1.74420 A11 1.94298 0.00040 -0.00070 -0.00050 -0.00120 1.94178 A12 1.51809 -0.00243 -0.00008 -0.00057 -0.00064 1.51745 A13 1.12907 -0.00220 0.00009 -0.00063 -0.00052 1.12855 A14 2.41487 0.00356 -0.00067 0.00040 -0.00027 2.41460 A15 2.48164 0.00253 -0.00279 -0.00050 -0.00330 2.47835 A16 1.90695 -0.00010 0.00039 0.00009 0.00047 1.90742 A17 2.25435 0.00011 -0.00018 -0.00008 -0.00026 2.25409 A18 2.12133 -0.00001 -0.00018 -0.00001 -0.00018 2.12114 A19 1.93077 0.00086 0.00000 0.00005 0.00005 1.93081 A20 0.88300 -0.00616 -0.00064 0.00014 -0.00050 0.88250 A21 1.17547 -0.00408 0.00128 0.00068 0.00196 1.17742 A22 0.82957 -0.00427 0.00032 -0.00032 0.00000 0.82957 A23 1.57994 -0.00201 -0.00161 -0.00002 -0.00162 1.57832 A24 0.68503 -0.00357 0.00024 0.00019 0.00043 0.68546 A25 2.56304 -0.00193 0.00035 0.00060 0.00095 2.56399 A26 1.93688 -0.00277 -0.00033 -0.00006 -0.00039 1.93649 A27 1.94128 -0.00030 -0.00006 -0.00013 -0.00019 1.94109 A28 1.92202 0.00287 0.00014 -0.00002 0.00012 1.92214 A29 1.92524 0.00072 -0.00020 -0.00040 -0.00060 1.92464 A30 1.88024 0.00160 -0.00006 0.00045 0.00039 1.88063 A31 1.85551 -0.00198 0.00055 0.00019 0.00074 1.85626 A32 1.93113 0.00108 0.00051 0.00006 0.00057 1.93170 A33 1.92294 -0.00013 0.00000 0.00001 0.00001 1.92295 A34 1.94569 -0.00050 -0.00011 -0.00015 -0.00026 1.94543 A35 1.88598 0.00001 0.00038 -0.00018 0.00020 1.88618 A36 1.92130 -0.00069 -0.00066 0.00023 -0.00043 1.92088 A37 1.85442 0.00020 -0.00014 0.00003 -0.00011 1.85430 A38 2.27555 0.00457 0.00022 0.00032 0.00052 2.27607 A39 1.54344 -0.00225 0.00184 0.00043 0.00228 1.54571 A40 1.96626 -0.00160 0.00038 0.00005 0.00043 1.96669 A41 1.99455 -0.00058 -0.00019 -0.00011 -0.00030 1.99425 A42 2.03494 -0.00007 -0.00014 0.00016 0.00002 2.03496 A43 1.74166 0.00069 -0.00130 -0.00021 -0.00152 1.74014 A44 1.86881 -0.00080 -0.00004 -0.00072 -0.00076 1.86805 A45 2.02602 -0.00242 -0.00015 0.00001 -0.00014 2.02588 A46 2.11053 0.00208 0.00005 -0.00011 -0.00007 2.11047 A47 2.14440 0.00022 0.00012 0.00007 0.00019 2.14459 A48 2.02425 0.00052 0.00008 0.00005 0.00013 2.02438 A49 2.14429 -0.00035 0.00001 -0.00003 -0.00001 2.14427 A50 2.11206 -0.00018 -0.00006 -0.00001 -0.00006 2.11199 A51 2.33908 0.00424 -0.00052 -0.00061 -0.00114 2.33794 A52 1.65008 -0.00117 0.00172 0.00091 0.00264 1.65272 A53 1.54130 -0.00069 -0.00119 -0.00046 -0.00165 1.53964 A54 1.93351 -0.00081 -0.00042 0.00016 -0.00025 1.93326 A55 1.96279 -0.00121 0.00039 0.00004 0.00043 1.96323 A56 2.00684 -0.00015 0.00001 -0.00011 -0.00009 2.00674 D1 -0.05461 -0.00049 -0.00108 -0.00150 -0.00258 -0.05718 D2 -2.35923 0.00264 -0.00074 -0.00145 -0.00220 -2.36144 D3 3.11878 -0.00108 -0.00014 -0.00162 -0.00176 3.11701 D4 0.81415 0.00205 0.00019 -0.00157 -0.00139 0.81276 D5 0.10539 0.00053 -0.00049 0.00074 0.00025 0.10564 D6 -3.06467 0.00106 -0.00131 0.00085 -0.00047 -3.06514 D7 -0.01117 0.00033 0.00206 0.00163 0.00369 -0.00748 D8 -2.17055 0.00112 0.00352 0.00230 0.00582 -2.16473 D9 1.51437 -0.00229 0.00250 0.00116 0.00366 1.51803 D10 1.14440 -0.00205 0.00280 0.00112 0.00392 1.14832 D11 2.23668 -0.00254 0.00272 0.00161 0.00434 2.24102 D12 0.07730 -0.00174 0.00418 0.00228 0.00647 0.08377 D13 -2.52096 -0.00515 0.00316 0.00114 0.00430 -2.51666 D14 -2.89093 -0.00491 0.00346 0.00110 0.00457 -2.88636 D15 -2.03845 -0.00018 -0.00022 -0.00025 -0.00048 -2.03893 D16 -2.57262 -0.00215 0.00058 -0.00009 0.00050 -2.57213 D17 2.05612 0.00254 -0.00087 -0.00021 -0.00109 2.05504 D18 1.52195 0.00056 -0.00006 -0.00005 -0.00011 1.52184 D19 0.07411 -0.00007 -0.00241 -0.00126 -0.00368 0.07043 D20 -3.10382 -0.00002 -0.00144 -0.00119 -0.00263 -3.10645 D21 2.29405 -0.00198 -0.00344 -0.00151 -0.00494 2.28911 D22 -0.88388 -0.00192 -0.00246 -0.00144 -0.00389 -0.88777 D23 -1.51917 0.00091 -0.00453 -0.00156 -0.00609 -1.52526 D24 1.58608 0.00097 -0.00355 -0.00149 -0.00504 1.58104 D25 -1.56492 0.00060 -0.00633 -0.00196 -0.00829 -1.57321 D26 1.54033 0.00066 -0.00535 -0.00189 -0.00724 1.53309 D27 -2.13137 -0.00153 -0.00066 -0.00034 -0.00099 -2.13236 D28 2.05197 -0.00015 0.00080 0.00015 0.00096 2.05293 D29 0.11935 0.00049 0.00245 0.00146 0.00391 0.12326 D30 0.72921 0.00275 0.00171 0.00184 0.00354 0.73275 D31 0.00513 -0.00046 -0.00364 -0.00085 -0.00449 0.00065 D32 2.16382 0.00046 -0.00208 -0.00108 -0.00315 2.16067 D33 2.27462 -0.00056 -0.00610 -0.00015 -0.00625 2.26837 D34 1.83261 -0.00094 -0.00431 -0.00102 -0.00533 1.82728 D35 -2.29189 -0.00002 -0.00275 -0.00125 -0.00400 -2.29588 D36 -2.18109 -0.00104 -0.00678 -0.00032 -0.00710 -2.18818 D37 -2.36914 -0.00132 -0.00592 -0.00230 -0.00822 -2.37736 D38 -0.21045 -0.00040 -0.00436 -0.00253 -0.00689 -0.21734 D39 -0.09965 -0.00142 -0.00838 -0.00160 -0.00999 -0.10964 D40 -0.11312 -0.00033 0.00181 0.00035 0.00216 -0.11095 D41 3.06153 -0.00038 0.00093 0.00029 0.00121 3.06275 D42 0.14978 -0.00011 -0.00540 -0.00157 -0.00697 0.14281 D43 2.26358 -0.00093 -0.00376 -0.00116 -0.00491 2.25866 D44 -1.13070 -0.00143 -0.00373 -0.00080 -0.00452 -1.13522 D45 2.90133 -0.00168 -0.00315 -0.00042 -0.00357 2.89776 D46 -0.19230 -0.00036 -0.00401 -0.00215 -0.00616 -0.19846 D47 1.98712 0.00017 -0.00295 -0.00124 -0.00419 1.98294 D48 -2.29014 -0.00003 -0.00302 -0.00137 -0.00439 -2.29453 D49 0.64446 -0.00287 0.00272 0.00032 0.00304 0.64750 D50 2.72893 -0.00225 0.00352 0.00014 0.00366 2.73259 D51 -1.49985 -0.00240 0.00328 0.00008 0.00336 -1.49649 D52 0.04544 0.00125 0.00332 0.00007 0.00339 0.04882 D53 2.12990 0.00188 0.00412 -0.00011 0.00401 2.13391 D54 -2.09888 0.00173 0.00388 -0.00016 0.00371 -2.09517 D55 2.19579 -0.00001 0.00278 -0.00058 0.00220 2.19799 D56 -2.00293 0.00061 0.00358 -0.00076 0.00282 -2.00011 D57 0.05148 0.00046 0.00334 -0.00081 0.00252 0.05400 D58 -2.03494 -0.00084 0.00351 -0.00044 0.00307 -2.03187 D59 0.04952 -0.00022 0.00431 -0.00062 0.00369 0.05322 D60 2.10393 -0.00037 0.00407 -0.00067 0.00340 2.10733 D61 0.09088 0.00055 0.00189 0.00097 0.00286 0.09373 D62 -1.98575 -0.00051 0.00001 -0.00020 -0.00018 -1.98593 D63 2.02468 0.00142 0.00002 -0.00022 -0.00020 2.02448 D64 1.19070 -0.00270 -0.00038 0.00123 0.00085 1.19155 D65 -0.88593 -0.00376 -0.00225 0.00006 -0.00219 -0.88812 D66 3.12451 -0.00183 -0.00225 0.00004 -0.00221 3.12230 D67 -0.96886 -0.00089 0.00007 0.00172 0.00179 -0.96707 D68 -3.04549 -0.00194 -0.00181 0.00055 -0.00125 -3.04674 D69 0.96495 -0.00002 -0.00180 0.00053 -0.00127 0.96368 D70 -2.98720 0.00018 -0.00045 0.00145 0.00100 -2.98620 D71 1.21936 -0.00087 -0.00232 0.00028 -0.00204 1.21732 D72 -1.05339 0.00105 -0.00232 0.00026 -0.00206 -1.05545 D73 -1.16402 -0.00068 0.00038 0.00076 0.00113 -1.16289 D74 0.82166 0.00223 -0.00241 -0.00021 -0.00262 0.81904 D75 -3.08624 -0.00023 -0.00242 -0.00004 -0.00245 -3.08869 D76 3.01256 -0.00118 -0.00017 0.00082 0.00065 3.01321 D77 -1.28494 0.00173 -0.00296 -0.00014 -0.00310 -1.28804 D78 1.09035 -0.00073 -0.00296 0.00003 -0.00293 1.08741 D79 0.99440 -0.00105 0.00013 0.00077 0.00090 0.99530 D80 2.98008 0.00186 -0.00265 -0.00020 -0.00285 2.97723 D81 -0.92782 -0.00060 -0.00266 -0.00002 -0.00268 -0.93050 D82 -0.88941 -0.00344 0.00026 0.00015 0.00041 -0.88900 D83 2.32185 -0.00156 0.00004 0.00068 0.00073 2.32258 D84 3.03733 -0.00066 0.00028 0.00010 0.00038 3.03771 D85 -0.03460 0.00122 0.00006 0.00064 0.00070 -0.03390 D86 1.00389 0.00003 0.00230 0.00061 0.00290 1.00679 D87 -2.06101 0.00018 0.00179 0.00032 0.00211 -2.05890 D88 -0.01075 0.00152 0.00102 0.00008 0.00110 -0.00965 D89 -3.07564 0.00166 0.00051 -0.00021 0.00031 -3.07534 D90 3.05969 -0.00033 0.00124 -0.00047 0.00076 3.06046 D91 -0.00520 -0.00019 0.00074 -0.00077 -0.00003 -0.00524 D92 -1.54590 -0.00100 -0.00041 -0.00010 -0.00051 -1.54640 D93 0.91281 0.00288 -0.00008 -0.00011 -0.00020 0.91261 D94 -3.12107 0.00032 0.00011 -0.00001 0.00010 -3.12097 D95 1.52053 -0.00115 0.00009 0.00018 0.00028 1.52080 D96 -2.30395 0.00273 0.00041 0.00017 0.00058 -2.30337 D97 -0.05465 0.00018 0.00060 0.00028 0.00088 -0.05376 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.019471 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-1.281300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448018 1.203802 0.200436 2 6 0 0.817271 0.047496 0.907835 3 6 0 -0.655209 0.329137 0.931456 4 6 0 -0.803023 1.660266 0.234912 5 8 0 0.440032 2.071975 -0.238972 6 1 0 1.316542 -0.210235 1.838714 7 1 0 -1.139100 0.338332 1.908189 8 8 0 -1.793638 2.308064 0.042215 9 8 0 2.603060 1.426105 -0.034231 10 6 0 -1.012775 -0.803433 -1.466289 11 6 0 0.506769 -1.126531 -1.553335 12 6 0 1.055551 -1.519639 -0.178992 13 6 0 0.200154 -2.503942 0.515881 14 6 0 -1.109256 -2.197762 0.596842 15 6 0 -1.514868 -0.903441 -0.013406 16 1 0 0.676518 -1.964534 -2.239726 17 1 0 1.073709 -0.280991 -1.956220 18 1 0 -1.231193 0.188779 -1.875922 19 1 0 -1.585028 -1.517955 -2.067239 20 1 0 0.630644 -3.384111 0.987008 21 1 0 -1.826392 -2.812264 1.134879 22 1 0 -2.574337 -0.662689 0.079174 23 1 0 2.127795 -1.708157 -0.162602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495092 0.000000 3 C 2.392278 1.499358 0.000000 4 C 2.297115 2.383109 1.509612 0.000000 5 O 1.401014 2.357115 2.367898 1.392572 0.000000 6 H 2.168120 1.087306 2.236480 3.250156 3.208354 7 H 3.218485 2.216458 1.090066 2.158776 3.179540 8 O 3.428231 3.560381 2.450087 1.199205 2.263645 9 O 1.199420 2.444809 3.571023 3.424715 2.266663 10 C 3.586429 3.116025 2.675771 3.001316 3.447452 11 C 3.064656 2.744469 3.105374 3.560845 3.458676 12 C 2.777612 1.921948 2.752774 3.706401 3.644469 13 C 3.924798 2.654110 2.988425 4.292545 4.643960 14 C 4.274042 2.974796 2.589082 3.887050 4.618391 15 C 3.642100 2.681760 1.775113 2.672261 3.567297 16 H 4.072832 3.738344 4.134104 4.631636 4.511358 17 H 2.644974 2.894214 3.420539 3.477307 2.981097 18 H 3.538320 3.459114 2.869291 2.608491 3.003169 19 H 4.663655 4.131917 3.642593 4.001564 4.508993 20 H 4.726071 3.437590 3.929976 5.297810 5.595376 21 H 5.265333 3.901119 3.358787 4.675548 5.556971 22 H 4.435970 3.562870 2.322317 2.925393 4.082404 23 H 3.012208 2.438365 3.618375 4.482632 4.140504 6 7 8 9 10 6 H 0.000000 7 H 2.517128 0.000000 8 O 4.386623 2.791079 0.000000 9 O 2.800118 4.354310 4.484937 0.000000 10 C 4.086643 3.564645 3.544961 4.482845 0.000000 11 C 3.605736 4.103275 4.431038 3.635666 1.555950 12 C 2.419461 3.553151 4.776832 3.330638 2.539302 13 C 2.873552 3.436663 5.230198 4.639165 2.879570 14 C 3.372982 2.855223 4.591128 5.226085 2.491982 15 C 3.453660 2.318562 3.224061 4.731231 1.540444 16 H 4.485630 5.079849 5.437281 4.480202 2.190906 17 H 3.803354 4.495971 4.349556 2.991177 2.205990 18 H 4.522023 3.788185 2.913240 4.429933 1.095441 19 H 5.038423 4.410066 4.373984 5.508239 1.095059 20 H 3.356985 4.223406 6.258645 5.298258 3.921657 21 H 4.140528 3.316118 5.235718 6.241045 3.385772 22 H 4.294140 2.531253 3.071844 5.584027 2.201532 23 H 2.628149 4.375946 5.616905 3.172689 3.518708 11 12 13 14 15 11 C 0.000000 12 C 1.531181 0.000000 13 C 2.504582 1.477635 0.000000 14 C 2.895227 2.397532 1.347166 0.000000 15 C 2.551111 2.648428 2.404798 1.487344 0.000000 16 H 1.096447 2.142014 2.848026 3.359986 3.299180 17 H 1.094840 2.166360 3.437425 3.867490 3.295861 18 H 2.203319 3.320762 3.875593 3.438751 2.177700 19 H 2.189274 3.246249 3.291133 2.790309 2.144943 20 H 3.400788 2.239723 1.087189 2.141707 3.428962 21 H 3.938506 3.420926 2.141287 1.086913 2.249269 22 H 3.517591 3.738596 3.358382 2.184237 1.090416 23 H 2.213629 1.088814 2.193037 3.360799 3.733473 16 17 18 19 20 16 H 0.000000 17 H 1.752841 0.000000 18 H 2.899736 2.353658 0.000000 19 H 2.311660 2.934499 1.753494 0.000000 20 H 3.525496 4.299797 4.942505 4.209533 0.000000 21 H 4.286160 4.936884 4.292487 3.462233 2.527035 22 H 4.200018 4.194850 2.520205 2.513424 4.301419 23 H 2.546837 2.522888 4.220975 4.177185 2.524260 21 22 23 21 H 0.000000 22 H 2.508905 0.000000 23 H 4.305590 4.823018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.485608 1.154027 -0.201967 2 6 0 0.254292 0.755315 -0.950425 3 6 0 0.229202 -0.743788 -0.938673 4 6 0 1.472522 -1.142956 -0.181212 5 8 0 2.110470 0.001168 0.291290 6 1 0 0.142185 1.273908 -1.899491 7 1 0 0.178702 -1.242946 -1.906421 8 8 0 1.895418 -2.239869 0.055505 9 8 0 1.929995 2.244827 0.024492 10 6 0 -1.048803 -0.804631 1.411380 11 6 0 -1.057191 0.750524 1.460404 12 6 0 -1.273584 1.334415 0.061561 13 6 0 -2.383189 0.681074 -0.663234 14 6 0 -2.348569 -0.664829 -0.710185 15 6 0 -1.190532 -1.310891 -0.036577 16 1 0 -1.869799 1.104174 2.106003 17 1 0 -0.130522 1.142763 1.891806 18 1 0 -0.139765 -1.210759 1.868217 19 1 0 -1.889108 -1.204424 1.988622 20 1 0 -3.136739 1.270418 -1.179776 21 1 0 -3.074564 -1.254449 -1.263953 22 1 0 -1.168253 -2.399119 -0.101921 23 1 0 -1.237748 2.421852 0.020190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402889 0.8730692 0.6603274 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2178973539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721839990 A.U. after 9 cycles Convg = 0.6177D-08 -V/T = 2.0096 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 -0.000056306 0.000154847 0.000017079 2 6 0.006342361 -0.038085406 -0.026328025 3 6 -0.018557799 -0.026086973 -0.020256014 4 6 -0.000097827 0.000046292 0.000005688 5 8 0.000013521 -0.000062077 0.000002473 6 1 -0.000108539 0.000049074 0.000002406 7 1 0.000038986 0.000016150 -0.000056160 8 8 0.000141044 -0.000021270 0.000000697 9 8 -0.000144503 -0.000051531 0.000052835 10 6 -0.000082167 0.000388597 -0.000328743 11 6 -0.000009332 0.000077444 0.000014914 12 6 -0.005672301 0.037866776 0.026386278 13 6 0.000026148 -0.000253921 -0.000045486 14 6 -0.000212728 0.000222879 0.000061832 15 6 0.018409722 0.026067312 0.020402403 16 1 -0.000028201 -0.000023996 0.000029680 17 1 -0.000021307 -0.000021481 -0.000029855 18 1 0.000006000 -0.000297912 0.000232360 19 1 -0.000062891 -0.000038680 -0.000070260 20 1 0.000041253 0.000029594 0.000032758 21 1 -0.000015621 -0.000015466 -0.000022700 22 1 0.000030557 -0.000004064 -0.000103745 23 1 0.000019930 0.000043813 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.038085406 RMS 0.010227006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023900298 RMS 0.003116150 Search for a local minimum. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.67D-06 DEPred=-1.28D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.2613D+00 1.1122D-01 Trust test= 1.31D+00 RLast= 3.71D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 ITU= 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00076 0.00343 0.00704 0.00833 0.00875 Eigenvalues --- 0.00988 0.01357 0.01527 0.01653 0.01961 Eigenvalues --- 0.02092 0.02270 0.02432 0.02655 0.03326 Eigenvalues --- 0.03382 0.03760 0.04086 0.04284 0.04559 Eigenvalues --- 0.05090 0.05599 0.05924 0.06198 0.06321 Eigenvalues --- 0.06976 0.07328 0.07585 0.09066 0.09721 Eigenvalues --- 0.10074 0.11348 0.12424 0.12957 0.13847 Eigenvalues --- 0.14952 0.15363 0.18933 0.20886 0.22762 Eigenvalues --- 0.24149 0.24394 0.25070 0.27174 0.28719 Eigenvalues --- 0.29448 0.30458 0.31774 0.32367 0.33662 Eigenvalues --- 0.33898 0.35205 0.35784 0.35864 0.35977 Eigenvalues --- 0.36151 0.43104 0.47423 0.58235 0.92988 Eigenvalues --- 0.985751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.69222458D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91550 -1.21799 -0.26617 0.65342 -0.08476 Iteration 1 RMS(Cart)= 0.00214740 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82531 -0.00032 -0.00015 0.00012 -0.00003 2.82528 R2 2.64753 0.00059 -0.00001 -0.00019 -0.00020 2.64734 R3 2.26658 -0.00016 -0.00009 -0.00001 -0.00010 2.26648 R4 2.83338 0.00409 0.00090 -0.00020 0.00070 2.83407 R5 2.05471 0.00665 -0.00010 0.00008 -0.00002 2.05469 R6 3.63195 -0.02390 0.00000 0.00000 0.00000 3.63195 R7 2.85275 -0.00020 0.00031 -0.00025 0.00007 2.85282 R8 2.05993 0.00418 -0.00017 0.00015 -0.00003 2.05990 R9 5.05647 -0.00843 -0.00086 -0.00069 -0.00154 5.05493 R10 3.35448 -0.01758 0.00000 0.00000 0.00000 3.35448 R11 5.42217 -0.00189 -0.00224 -0.00146 -0.00369 5.41848 R12 2.63158 0.00071 -0.00017 0.00015 -0.00002 2.63156 R13 2.26617 -0.00013 -0.00008 0.00000 -0.00007 2.26610 R14 4.57212 -0.01119 0.00094 0.00026 0.00120 4.57332 R15 5.43023 -0.00696 -0.00145 -0.00077 -0.00221 5.42801 R16 4.38145 -0.00894 -0.00006 -0.00002 -0.00007 4.38138 R17 2.94032 -0.00238 -0.00025 0.00017 -0.00008 2.94024 R18 2.91102 0.00196 0.00015 -0.00003 0.00012 2.91114 R19 2.07008 -0.00188 -0.00050 -0.00016 -0.00067 2.06941 R20 2.06936 0.00010 0.00015 0.00001 0.00016 2.06952 R21 2.89351 0.00051 0.00008 0.00022 0.00030 2.89381 R22 2.07199 -0.00001 -0.00001 -0.00001 -0.00001 2.07197 R23 2.06895 -0.00001 -0.00005 0.00003 -0.00001 2.06894 R24 2.79233 0.00230 0.00037 0.00002 0.00039 2.79271 R25 2.05756 0.00001 0.00002 0.00000 0.00002 2.05758 R26 2.54578 -0.00217 0.00018 0.00005 0.00023 2.54600 R27 2.05449 0.00001 -0.00001 0.00000 -0.00001 2.05448 R28 2.81067 -0.00049 0.00028 -0.00031 -0.00003 2.81064 R29 2.05397 0.00001 0.00000 0.00001 0.00000 2.05397 R30 2.06059 -0.00004 -0.00006 -0.00001 -0.00006 2.06052 A1 1.90088 -0.00018 0.00003 0.00008 0.00011 1.90100 A2 2.26814 0.00004 0.00009 -0.00020 -0.00011 2.26803 A3 2.11371 0.00015 -0.00013 0.00012 -0.00001 2.11371 A4 1.85094 -0.00021 0.00009 -0.00023 -0.00013 1.85081 A5 1.97652 -0.00094 0.00009 0.00034 0.00043 1.97695 A6 2.07372 -0.00165 -0.00097 0.00003 -0.00094 2.07278 A7 1.82815 -0.00037 -0.00043 0.00027 -0.00016 1.82799 A8 2.03941 -0.00153 -0.00036 -0.00025 -0.00061 2.03881 A9 1.60842 -0.00034 0.00106 0.00063 0.00170 1.61011 A10 1.74420 -0.00030 0.00174 0.00095 0.00269 1.74689 A11 1.94178 0.00039 -0.00060 -0.00011 -0.00071 1.94106 A12 1.51745 -0.00244 0.00021 -0.00047 -0.00026 1.51719 A13 1.12855 -0.00221 0.00027 -0.00051 -0.00024 1.12831 A14 2.41460 0.00357 0.00005 -0.00002 0.00003 2.41464 A15 2.47835 0.00254 -0.00116 -0.00058 -0.00175 2.47660 A16 1.90742 -0.00014 0.00029 -0.00015 0.00014 1.90756 A17 2.25409 0.00012 -0.00007 0.00016 0.00009 2.25418 A18 2.12114 0.00002 -0.00021 -0.00001 -0.00021 2.12093 A19 1.93081 0.00086 0.00010 -0.00006 0.00004 1.93086 A20 0.88250 -0.00615 -0.00043 -0.00012 -0.00054 0.88196 A21 1.17742 -0.00410 0.00084 0.00020 0.00105 1.17847 A22 0.82957 -0.00428 0.00000 0.00002 0.00003 0.82960 A23 1.57832 -0.00202 -0.00072 -0.00027 -0.00098 1.57734 A24 0.68546 -0.00358 0.00027 0.00020 0.00048 0.68594 A25 2.56399 -0.00193 0.00067 0.00013 0.00080 2.56480 A26 1.93649 -0.00278 -0.00040 -0.00016 -0.00055 1.93594 A27 1.94109 -0.00028 0.00015 0.00030 0.00045 1.94154 A28 1.92214 0.00287 0.00018 0.00018 0.00035 1.92249 A29 1.92464 0.00073 -0.00057 -0.00037 -0.00095 1.92369 A30 1.88063 0.00161 0.00039 -0.00007 0.00032 1.88095 A31 1.85626 -0.00200 0.00029 0.00012 0.00041 1.85667 A32 1.93170 0.00106 0.00047 0.00007 0.00054 1.93224 A33 1.92295 -0.00011 -0.00016 -0.00008 -0.00024 1.92272 A34 1.94543 -0.00050 -0.00019 0.00013 -0.00007 1.94536 A35 1.88618 0.00000 -0.00005 -0.00020 -0.00025 1.88593 A36 1.92088 -0.00066 -0.00013 0.00010 -0.00003 1.92085 A37 1.85430 0.00019 0.00005 -0.00004 0.00001 1.85431 A38 2.27607 0.00457 -0.00001 0.00012 0.00010 2.27617 A39 1.54571 -0.00225 0.00140 -0.00005 0.00136 1.54707 A40 1.96669 -0.00161 0.00002 -0.00001 0.00002 1.96671 A41 1.99425 -0.00059 -0.00044 0.00028 -0.00016 1.99410 A42 2.03496 -0.00004 0.00024 -0.00003 0.00021 2.03517 A43 1.74014 0.00068 -0.00110 -0.00022 -0.00132 1.73882 A44 1.86805 -0.00080 -0.00022 -0.00034 -0.00056 1.86749 A45 2.02588 -0.00240 -0.00024 0.00000 -0.00024 2.02564 A46 2.11047 0.00206 -0.00020 0.00008 -0.00013 2.11034 A47 2.14459 0.00022 0.00041 -0.00011 0.00030 2.14490 A48 2.02438 0.00054 0.00011 0.00004 0.00015 2.02453 A49 2.14427 -0.00035 -0.00001 -0.00004 -0.00005 2.14422 A50 2.11199 -0.00019 -0.00002 0.00000 -0.00003 2.11197 A51 2.33794 0.00425 -0.00075 -0.00038 -0.00113 2.33681 A52 1.65272 -0.00115 0.00128 0.00035 0.00163 1.65434 A53 1.53964 -0.00069 -0.00042 0.00007 -0.00036 1.53929 A54 1.93326 -0.00083 0.00006 0.00022 0.00028 1.93354 A55 1.96323 -0.00122 -0.00007 -0.00038 -0.00044 1.96278 A56 2.00674 -0.00015 -0.00010 0.00018 0.00008 2.00682 D1 -0.05718 -0.00048 -0.00112 -0.00098 -0.00210 -0.05928 D2 -2.36144 0.00263 0.00002 -0.00109 -0.00107 -2.36250 D3 3.11701 -0.00109 -0.00093 -0.00100 -0.00193 3.11509 D4 0.81276 0.00202 0.00021 -0.00111 -0.00090 0.81187 D5 0.10564 0.00054 -0.00011 0.00100 0.00089 0.10653 D6 -3.06514 0.00107 -0.00027 0.00100 0.00073 -3.06441 D7 -0.00748 0.00032 0.00181 0.00059 0.00240 -0.00508 D8 -2.16473 0.00109 0.00316 0.00069 0.00384 -2.16089 D9 1.51803 -0.00231 0.00229 0.00028 0.00257 1.52060 D10 1.14832 -0.00207 0.00241 0.00028 0.00270 1.15103 D11 2.24102 -0.00254 0.00124 0.00087 0.00211 2.24313 D12 0.08377 -0.00176 0.00259 0.00097 0.00356 0.08733 D13 -2.51666 -0.00516 0.00172 0.00056 0.00229 -2.51437 D14 -2.88636 -0.00492 0.00185 0.00057 0.00242 -2.88395 D15 -2.03893 -0.00018 -0.00132 -0.00014 -0.00146 -2.04039 D16 -2.57213 -0.00216 -0.00066 -0.00003 -0.00068 -2.57281 D17 2.05504 0.00257 -0.00066 -0.00017 -0.00083 2.05421 D18 1.52184 0.00059 0.00000 -0.00005 -0.00005 1.52179 D19 0.07043 -0.00006 -0.00194 -0.00003 -0.00198 0.06845 D20 -3.10645 -0.00002 -0.00136 0.00007 -0.00129 -3.10774 D21 2.28911 -0.00197 -0.00306 -0.00023 -0.00328 2.28583 D22 -0.88777 -0.00193 -0.00247 -0.00013 -0.00260 -0.89036 D23 -1.52526 0.00092 -0.00312 -0.00055 -0.00368 -1.52894 D24 1.58104 0.00096 -0.00254 -0.00045 -0.00299 1.57805 D25 -1.57321 0.00062 -0.00416 -0.00087 -0.00503 -1.57824 D26 1.53309 0.00066 -0.00358 -0.00076 -0.00435 1.52875 D27 -2.13236 -0.00150 -0.00008 -0.00017 -0.00025 -2.13261 D28 2.05293 -0.00019 0.00125 -0.00026 0.00099 2.05393 D29 0.12326 0.00050 0.00166 0.00071 0.00237 0.12563 D30 0.73275 0.00274 0.00163 0.00074 0.00238 0.73513 D31 0.00065 -0.00047 -0.00185 -0.00062 -0.00247 -0.00183 D32 2.16067 0.00044 -0.00172 -0.00067 -0.00239 2.15827 D33 2.26837 -0.00058 -0.00202 -0.00059 -0.00261 2.26576 D34 1.82728 -0.00089 -0.00232 -0.00039 -0.00271 1.82457 D35 -2.29588 0.00002 -0.00220 -0.00044 -0.00263 -2.29852 D36 -2.18818 -0.00099 -0.00249 -0.00036 -0.00285 -2.19103 D37 -2.37736 -0.00131 -0.00299 -0.00117 -0.00416 -2.38152 D38 -0.21734 -0.00040 -0.00287 -0.00122 -0.00409 -0.22142 D39 -0.10964 -0.00141 -0.00316 -0.00114 -0.00430 -0.11394 D40 -0.11095 -0.00034 0.00130 -0.00059 0.00071 -0.11025 D41 3.06275 -0.00038 0.00076 -0.00069 0.00007 3.06282 D42 0.14281 -0.00007 -0.00372 -0.00099 -0.00471 0.13809 D43 2.25866 -0.00088 -0.00296 -0.00059 -0.00355 2.25511 D44 -1.13522 -0.00139 -0.00257 -0.00064 -0.00321 -1.13842 D45 2.89776 -0.00163 -0.00235 -0.00024 -0.00259 2.89517 D46 -0.19846 -0.00036 -0.00249 -0.00106 -0.00354 -0.20201 D47 1.98294 0.00019 -0.00141 -0.00056 -0.00197 1.98097 D48 -2.29453 -0.00001 -0.00154 -0.00037 -0.00191 -2.29644 D49 0.64750 -0.00286 0.00134 0.00032 0.00166 0.64917 D50 2.73259 -0.00226 0.00147 0.00007 0.00154 2.73413 D51 -1.49649 -0.00242 0.00131 0.00005 0.00136 -1.49513 D52 0.04882 0.00127 0.00127 0.00017 0.00144 0.05027 D53 2.13391 0.00186 0.00140 -0.00008 0.00132 2.13523 D54 -2.09517 0.00171 0.00124 -0.00010 0.00114 -2.09402 D55 2.19799 0.00002 0.00036 -0.00021 0.00016 2.19815 D56 -2.00011 0.00062 0.00049 -0.00046 0.00004 -2.00007 D57 0.05400 0.00046 0.00033 -0.00048 -0.00014 0.05386 D58 -2.03187 -0.00082 0.00093 0.00024 0.00117 -2.03070 D59 0.05322 -0.00022 0.00106 -0.00001 0.00105 0.05427 D60 2.10733 -0.00037 0.00090 -0.00003 0.00087 2.10820 D61 0.09373 0.00056 0.00114 0.00049 0.00163 0.09536 D62 -1.98593 -0.00053 -0.00037 -0.00003 -0.00040 -1.98633 D63 2.02448 0.00143 -0.00022 -0.00015 -0.00037 2.02411 D64 1.19155 -0.00268 0.00069 0.00044 0.00113 1.19268 D65 -0.88812 -0.00377 -0.00082 -0.00008 -0.00089 -0.88901 D66 3.12230 -0.00182 -0.00067 -0.00020 -0.00087 3.12143 D67 -0.96707 -0.00089 0.00118 0.00043 0.00161 -0.96546 D68 -3.04674 -0.00198 -0.00033 -0.00009 -0.00042 -3.04715 D69 0.96368 -0.00003 -0.00018 -0.00021 -0.00039 0.96329 D70 -2.98620 0.00019 0.00092 0.00052 0.00144 -2.98476 D71 1.21732 -0.00089 -0.00059 0.00000 -0.00059 1.21674 D72 -1.05545 0.00106 -0.00044 -0.00012 -0.00056 -1.05601 D73 -1.16289 -0.00068 0.00076 0.00031 0.00107 -1.16182 D74 0.81904 0.00222 -0.00084 -0.00026 -0.00111 0.81794 D75 -3.08869 -0.00023 -0.00092 -0.00001 -0.00093 -3.08962 D76 3.01321 -0.00118 0.00071 0.00048 0.00119 3.01440 D77 -1.28804 0.00172 -0.00090 -0.00009 -0.00099 -1.28903 D78 1.08741 -0.00072 -0.00097 0.00016 -0.00081 1.08660 D79 0.99530 -0.00104 0.00075 0.00059 0.00134 0.99664 D80 2.97723 0.00186 -0.00086 0.00002 -0.00084 2.97639 D81 -0.93050 -0.00059 -0.00093 0.00027 -0.00066 -0.93116 D82 -0.88900 -0.00347 -0.00018 0.00002 -0.00016 -0.88916 D83 2.32258 -0.00157 0.00036 0.00045 0.00081 2.32338 D84 3.03771 -0.00069 0.00021 -0.00038 -0.00016 3.03755 D85 -0.03390 0.00121 0.00075 0.00005 0.00080 -0.03310 D86 1.00679 0.00003 0.00131 0.00052 0.00183 1.00862 D87 -2.05890 0.00017 0.00007 0.00054 0.00061 -2.05829 D88 -0.00965 0.00153 0.00093 0.00026 0.00118 -0.00847 D89 -3.07534 0.00167 -0.00031 0.00028 -0.00004 -3.07538 D90 3.06046 -0.00033 0.00034 -0.00017 0.00018 3.06063 D91 -0.00524 -0.00020 -0.00089 -0.00014 -0.00104 -0.00627 D92 -1.54640 -0.00100 -0.00034 -0.00003 -0.00037 -1.54677 D93 0.91261 0.00290 -0.00033 -0.00011 -0.00044 0.91217 D94 -3.12097 0.00031 -0.00046 -0.00028 -0.00074 -3.12171 D95 1.52080 -0.00115 0.00087 -0.00005 0.00082 1.52162 D96 -2.30337 0.00275 0.00089 -0.00014 0.00075 -2.30262 D97 -0.05376 0.00016 0.00076 -0.00030 0.00045 -0.05331 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012963 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-7.263287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449951 1.204057 0.203515 2 6 0 0.817554 0.047077 0.908301 3 6 0 -0.655167 0.329586 0.929843 4 6 0 -0.801193 1.660139 0.231746 5 8 0 0.443104 2.071928 -0.238760 6 1 0 1.314277 -0.211851 1.840197 7 1 0 -1.139398 0.341247 1.906367 8 8 0 -1.791197 2.307892 0.036018 9 8 0 2.605599 1.426899 -0.027371 10 6 0 -1.014802 -0.804317 -1.466052 11 6 0 0.505101 -1.125383 -1.553608 12 6 0 1.055398 -1.519176 -0.179892 13 6 0 0.200945 -2.504382 0.515295 14 6 0 -1.108541 -2.198385 0.597723 15 6 0 -1.515359 -0.904486 -0.012580 16 1 0 0.675556 -1.962636 -2.240729 17 1 0 1.070796 -0.278829 -1.956095 18 1 0 -1.234976 0.187536 -1.874665 19 1 0 -1.586698 -1.519625 -2.066556 20 1 0 0.632445 -3.384243 0.986065 21 1 0 -1.825059 -2.813381 1.136023 22 1 0 -2.574871 -0.664309 0.080589 23 1 0 2.127778 -1.707086 -0.164769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495076 0.000000 3 C 2.392441 1.499727 0.000000 4 C 2.297054 2.383283 1.509647 0.000000 5 O 1.400910 2.357113 2.368035 1.392560 0.000000 6 H 2.168394 1.087294 2.236204 3.250643 3.208840 7 H 3.216967 2.216378 1.090052 2.158290 3.178229 8 O 3.428053 3.560582 2.450139 1.199167 2.263467 9 O 1.199370 2.444687 3.571127 3.424584 2.266524 10 C 3.591105 3.117684 2.674956 3.000282 3.450293 11 C 3.067004 2.744683 3.103335 3.557109 3.457668 12 C 2.778250 1.921948 2.752356 3.704648 3.643404 13 C 3.925525 2.654168 2.989340 4.292775 4.644336 14 C 4.275265 2.974626 2.589689 3.888008 4.619835 15 C 3.644958 2.682532 1.775113 2.673393 3.570123 16 H 4.074551 3.738382 4.132510 4.628003 4.509946 17 H 2.647003 2.893978 3.417273 3.471396 2.978136 18 H 3.544148 3.460854 2.867338 2.606471 3.007170 19 H 4.668287 4.133371 3.642217 4.001263 4.512226 20 H 4.725801 3.437189 3.931111 5.298123 5.595163 21 H 5.266410 3.900959 3.359970 4.677435 5.558852 22 H 4.439043 3.563668 2.322569 2.927771 4.086215 23 H 3.011617 2.438289 3.618148 4.480436 4.138182 6 7 8 9 10 6 H 0.000000 7 H 2.516112 0.000000 8 O 4.387270 2.791189 0.000000 9 O 2.800147 4.352354 4.484638 0.000000 10 C 4.087409 3.563853 3.541871 4.489480 0.000000 11 C 3.606553 4.102049 4.425751 3.640829 1.555909 12 C 2.420099 3.553981 4.774533 3.332528 2.539874 13 C 2.872381 3.439361 5.230327 4.640240 2.879931 14 C 3.370476 2.857137 4.592174 5.227644 2.492263 15 C 3.452444 2.318524 3.224565 4.734751 1.540510 16 H 4.486332 5.079403 5.431929 4.484749 2.190693 17 H 3.804682 4.493113 4.341733 2.997516 2.205901 18 H 4.523097 3.785362 2.907920 4.438303 1.095087 19 H 5.038715 4.409880 4.371788 5.515037 1.095142 20 H 3.355370 4.226779 6.259156 5.297874 3.922030 21 H 4.137542 3.318922 5.238186 6.242130 3.385801 22 H 4.292600 2.530848 3.074104 5.587672 2.201254 23 H 2.630095 4.377181 5.614155 3.173178 3.519111 11 12 13 14 15 11 C 0.000000 12 C 1.531338 0.000000 13 C 2.504898 1.477839 0.000000 14 C 2.895410 2.397633 1.347287 0.000000 15 C 2.550651 2.648514 2.404999 1.487327 0.000000 16 H 1.096441 2.141959 2.848582 3.360861 3.299157 17 H 1.094834 2.166470 3.437659 3.867323 3.294980 18 H 2.203339 3.321285 3.875591 3.438212 2.176807 19 H 2.189558 3.246563 3.291105 2.790650 2.145298 20 H 3.401265 2.239826 1.087185 2.141986 3.429220 21 H 3.938667 3.421057 2.141372 1.086915 2.249240 22 H 3.517018 3.738650 3.358570 2.184247 1.090382 23 H 2.213671 1.088824 2.193366 3.361031 3.733601 16 17 18 19 20 16 H 0.000000 17 H 1.752837 0.000000 18 H 2.899547 2.353872 0.000000 19 H 2.311792 2.934970 1.753548 0.000000 20 H 3.526333 4.300238 4.942534 4.209500 0.000000 21 H 4.287108 4.936712 4.291613 3.462243 2.527389 22 H 4.199934 4.193754 2.518726 2.513620 4.301721 23 H 2.546345 2.523090 4.221547 4.177232 2.524538 21 22 23 21 H 0.000000 22 H 2.508918 0.000000 23 H 4.305911 4.823121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.489054 1.152230 -0.201104 2 6 0 0.255740 0.757539 -0.948370 3 6 0 0.227757 -0.741901 -0.939463 4 6 0 1.469794 -1.144662 -0.181727 5 8 0 2.110925 -0.002518 0.291220 6 1 0 0.143304 1.277271 -1.896762 7 1 0 0.178470 -1.238568 -1.908538 8 8 0 1.889991 -2.242695 0.054409 9 8 0 1.936851 2.241604 0.025237 10 6 0 -1.052246 -0.809233 1.408397 11 6 0 -1.054857 0.745710 1.463161 12 6 0 -1.270109 1.336381 0.066819 13 6 0 -2.381895 0.689216 -0.660584 14 6 0 -2.350642 -0.656671 -0.713457 15 6 0 -1.194885 -1.308833 -0.041853 16 1 0 -1.865816 1.099726 2.110618 17 1 0 -0.126533 1.132853 1.895591 18 1 0 -0.144898 -1.220721 1.862944 19 1 0 -1.894235 -1.208408 1.983765 20 1 0 -3.133485 1.283009 -1.174872 21 1 0 -3.078352 -1.242006 -1.269521 22 1 0 -1.175766 -2.396826 -0.111408 23 1 0 -1.231083 2.423895 0.030339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403886 0.8727088 0.6601277 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1638575273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721840772 A.U. after 8 cycles Convg = 0.8799D-08 -V/T = 2.0096 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 -0.000066058 0.000048367 -0.000002417 2 6 0.006020037 -0.038029584 -0.026320409 3 6 -0.018451305 -0.026179171 -0.020144919 4 6 -0.000059926 0.000036739 -0.000004406 5 8 -0.000010114 -0.000060808 0.000006166 6 1 -0.000032841 0.000030755 -0.000043926 7 1 0.000022035 -0.000006467 -0.000020738 8 8 0.000055865 -0.000005496 -0.000006535 9 8 -0.000041783 -0.000029052 0.000031859 10 6 -0.000051351 0.000156664 -0.000112174 11 6 0.000022909 0.000038964 -0.000020995 12 6 -0.005741643 0.037853544 0.026423153 13 6 -0.000008685 -0.000064197 -0.000038016 14 6 -0.000089517 0.000147519 0.000003299 15 6 0.018454059 0.026200092 0.020281324 16 1 -0.000005692 -0.000018325 0.000017534 17 1 -0.000013749 -0.000014103 -0.000032806 18 1 -0.000002402 -0.000131296 0.000070101 19 1 -0.000019520 -0.000004752 -0.000045910 20 1 0.000015037 0.000016872 0.000023737 21 1 -0.000011775 -0.000006222 -0.000011067 22 1 0.000010629 0.000000256 -0.000054407 23 1 0.000005790 0.000019698 0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.038029584 RMS 0.010221728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023907110 RMS 0.003118581 Search for a local minimum. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -7.82D-07 DEPred=-7.26D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.11D-02 DXMaxT set to 7.50D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00317 0.00734 0.00816 0.00865 Eigenvalues --- 0.00978 0.01354 0.01481 0.01604 0.02001 Eigenvalues --- 0.02100 0.02253 0.02445 0.02660 0.03242 Eigenvalues --- 0.03389 0.03756 0.04028 0.04280 0.04622 Eigenvalues --- 0.05015 0.05356 0.05983 0.06085 0.06323 Eigenvalues --- 0.06973 0.07288 0.07543 0.09091 0.09609 Eigenvalues --- 0.09789 0.11339 0.12511 0.13038 0.14016 Eigenvalues --- 0.14157 0.15390 0.18666 0.20422 0.22427 Eigenvalues --- 0.24144 0.24605 0.24739 0.26878 0.28940 Eigenvalues --- 0.29358 0.30592 0.31754 0.32187 0.33271 Eigenvalues --- 0.33814 0.35139 0.35383 0.35882 0.35939 Eigenvalues --- 0.35981 0.41195 0.47580 0.50554 0.93022 Eigenvalues --- 0.954931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.64876058D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51924 -0.68440 -0.26767 0.57434 -0.14151 Iteration 1 RMS(Cart)= 0.00059629 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82528 -0.00033 0.00003 -0.00017 -0.00014 2.82515 R2 2.64734 0.00062 -0.00022 0.00011 -0.00011 2.64723 R3 2.26648 -0.00006 -0.00003 -0.00001 -0.00003 2.26645 R4 2.83407 0.00396 0.00045 0.00004 0.00048 2.83456 R5 2.05469 0.00667 -0.00013 -0.00003 -0.00017 2.05452 R6 3.63195 -0.02391 0.00000 0.00000 0.00000 3.63195 R7 2.85282 -0.00020 -0.00008 -0.00004 -0.00011 2.85271 R8 2.05990 0.00420 -0.00002 -0.00008 -0.00010 2.05980 R9 5.05493 -0.00846 -0.00006 -0.00018 -0.00024 5.05470 R10 3.35448 -0.01761 0.00000 0.00000 0.00000 3.35448 R11 5.41848 -0.00183 -0.00183 -0.00058 -0.00241 5.41607 R12 2.63156 0.00072 0.00005 -0.00019 -0.00014 2.63141 R13 2.26610 -0.00005 -0.00005 -0.00001 -0.00006 2.26604 R14 4.57332 -0.01119 0.00019 0.00016 0.00036 4.57368 R15 5.42801 -0.00702 0.00145 -0.00027 0.00119 5.42920 R16 4.38138 -0.00893 0.00010 -0.00016 -0.00006 4.38132 R17 2.94024 -0.00239 0.00004 0.00000 0.00004 2.94028 R18 2.91114 0.00190 0.00023 0.00004 0.00027 2.91141 R19 2.06941 -0.00172 -0.00051 0.00010 -0.00042 2.06899 R20 2.06952 0.00004 0.00010 0.00000 0.00010 2.06962 R21 2.89381 0.00046 0.00026 0.00001 0.00027 2.89408 R22 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R23 2.06894 0.00000 -0.00001 0.00000 -0.00001 2.06892 R24 2.79271 0.00222 0.00016 -0.00010 0.00006 2.79277 R25 2.05758 0.00000 0.00001 0.00000 0.00000 2.05758 R26 2.54600 -0.00232 0.00015 -0.00008 0.00007 2.54608 R27 2.05448 0.00000 -0.00001 0.00001 0.00000 2.05449 R28 2.81064 -0.00051 -0.00022 -0.00012 -0.00034 2.81030 R29 2.05397 0.00000 0.00001 0.00000 0.00001 2.05398 R30 2.06052 -0.00002 -0.00003 0.00000 -0.00003 2.06049 A1 1.90100 -0.00022 0.00019 0.00003 0.00022 1.90122 A2 2.26803 0.00006 -0.00023 0.00002 -0.00022 2.26781 A3 2.11371 0.00017 0.00005 -0.00005 0.00000 2.11371 A4 1.85081 -0.00017 -0.00032 -0.00007 -0.00039 1.85042 A5 1.97695 -0.00097 -0.00010 -0.00010 -0.00021 1.97674 A6 2.07278 -0.00165 -0.00023 -0.00003 -0.00026 2.07252 A7 1.82799 -0.00036 0.00014 0.00004 0.00018 1.82818 A8 2.03881 -0.00152 -0.00028 0.00009 -0.00019 2.03861 A9 1.61011 -0.00037 -0.00023 -0.00004 -0.00027 1.60984 A10 1.74689 -0.00032 -0.00045 0.00002 -0.00043 1.74647 A11 1.94106 0.00039 0.00013 0.00002 0.00015 1.94121 A12 1.51719 -0.00245 0.00014 -0.00009 0.00006 1.51725 A13 1.12831 -0.00224 0.00008 -0.00014 -0.00007 1.12824 A14 2.41464 0.00357 0.00022 -0.00003 0.00018 2.41482 A15 2.47660 0.00254 0.00068 -0.00010 0.00059 2.47719 A16 1.90756 -0.00015 -0.00013 -0.00002 -0.00014 1.90742 A17 2.25418 0.00009 0.00022 -0.00007 0.00016 2.25434 A18 2.12093 0.00006 -0.00009 0.00007 -0.00002 2.12091 A19 1.93086 0.00085 0.00006 -0.00002 0.00005 1.93090 A20 0.88196 -0.00615 -0.00010 -0.00009 -0.00018 0.88177 A21 1.17847 -0.00412 -0.00025 -0.00006 -0.00031 1.17816 A22 0.82960 -0.00429 -0.00005 0.00005 0.00001 0.82961 A23 1.57734 -0.00199 0.00030 0.00013 0.00043 1.57777 A24 0.68594 -0.00359 0.00004 0.00005 0.00010 0.68604 A25 2.56480 -0.00193 0.00012 0.00032 0.00045 2.56524 A26 1.93594 -0.00275 -0.00015 0.00005 -0.00009 1.93586 A27 1.94154 -0.00030 0.00015 0.00001 0.00016 1.94169 A28 1.92249 0.00285 0.00014 -0.00009 0.00004 1.92253 A29 1.92369 0.00073 -0.00034 -0.00010 -0.00043 1.92326 A30 1.88095 0.00161 0.00015 0.00029 0.00044 1.88139 A31 1.85667 -0.00200 0.00005 -0.00016 -0.00011 1.85656 A32 1.93224 0.00101 0.00006 -0.00009 -0.00002 1.93222 A33 1.92272 -0.00009 -0.00012 0.00003 -0.00009 1.92262 A34 1.94536 -0.00048 0.00002 -0.00001 0.00001 1.94537 A35 1.88593 0.00001 -0.00027 -0.00004 -0.00031 1.88562 A36 1.92085 -0.00064 0.00022 0.00014 0.00035 1.92120 A37 1.85431 0.00017 0.00008 -0.00003 0.00006 1.85437 A38 2.27617 0.00459 -0.00010 0.00000 -0.00009 2.27609 A39 1.54707 -0.00224 -0.00019 0.00015 -0.00005 1.54703 A40 1.96671 -0.00161 -0.00027 0.00009 -0.00018 1.96653 A41 1.99410 -0.00061 0.00001 -0.00013 -0.00012 1.99398 A42 2.03517 -0.00004 0.00014 0.00005 0.00019 2.03536 A43 1.73882 0.00069 -0.00007 -0.00004 -0.00010 1.73871 A44 1.86749 -0.00080 -0.00008 -0.00010 -0.00018 1.86731 A45 2.02564 -0.00237 -0.00011 0.00004 -0.00007 2.02557 A46 2.11034 0.00205 -0.00004 -0.00012 -0.00016 2.11018 A47 2.14490 0.00019 0.00012 0.00008 0.00019 2.14509 A48 2.02453 0.00054 0.00004 -0.00001 0.00003 2.02457 A49 2.14422 -0.00035 -0.00003 0.00002 -0.00001 2.14421 A50 2.11197 -0.00020 0.00002 0.00000 0.00001 2.11198 A51 2.33681 0.00428 -0.00012 -0.00012 -0.00023 2.33658 A52 1.65434 -0.00114 -0.00023 0.00009 -0.00014 1.65420 A53 1.53929 -0.00072 0.00064 -0.00006 0.00058 1.53987 A54 1.93354 -0.00087 0.00029 0.00009 0.00038 1.93392 A55 1.96278 -0.00119 -0.00059 -0.00003 -0.00062 1.96216 A56 2.00682 -0.00015 0.00010 0.00001 0.00011 2.00693 D1 -0.05928 -0.00048 -0.00013 -0.00035 -0.00047 -0.05976 D2 -2.36250 0.00262 0.00052 -0.00017 0.00035 -2.36215 D3 3.11509 -0.00108 -0.00052 -0.00015 -0.00067 3.11442 D4 0.81187 0.00201 0.00014 0.00002 0.00015 0.81202 D5 0.10653 0.00053 0.00037 0.00035 0.00072 0.10725 D6 -3.06441 0.00106 0.00071 0.00018 0.00089 -3.06352 D7 -0.00508 0.00032 -0.00013 0.00022 0.00009 -0.00500 D8 -2.16089 0.00108 -0.00022 0.00010 -0.00012 -2.16101 D9 1.52060 -0.00232 -0.00004 0.00012 0.00008 1.52068 D10 1.15103 -0.00210 -0.00014 0.00008 -0.00006 1.15096 D11 2.24313 -0.00253 -0.00076 -0.00001 -0.00077 2.24236 D12 0.08733 -0.00177 -0.00085 -0.00012 -0.00098 0.08635 D13 -2.51437 -0.00517 -0.00067 -0.00011 -0.00078 -2.51515 D14 -2.88395 -0.00495 -0.00077 -0.00015 -0.00092 -2.88486 D15 -2.04039 -0.00012 -0.00082 -0.00003 -0.00085 -2.04124 D16 -2.57281 -0.00210 -0.00079 -0.00006 -0.00085 -2.57366 D17 2.05421 0.00259 -0.00004 0.00019 0.00015 2.05436 D18 1.52179 0.00061 -0.00001 0.00017 0.00015 1.52194 D19 0.06845 -0.00007 0.00034 -0.00002 0.00032 0.06877 D20 -3.10774 -0.00004 0.00050 -0.00029 0.00021 -3.10754 D21 2.28583 -0.00195 0.00017 0.00013 0.00030 2.28613 D22 -0.89036 -0.00192 0.00033 -0.00014 0.00018 -0.89018 D23 -1.52894 0.00094 0.00055 0.00005 0.00060 -1.52834 D24 1.57805 0.00097 0.00071 -0.00022 0.00048 1.57854 D25 -1.57824 0.00065 0.00089 0.00001 0.00090 -1.57734 D26 1.52875 0.00068 0.00105 -0.00026 0.00079 1.52954 D27 -2.13261 -0.00149 0.00029 0.00016 0.00045 -2.13216 D28 2.05393 -0.00020 0.00021 0.00002 0.00023 2.05416 D29 0.12563 0.00050 -0.00039 0.00017 -0.00022 0.12541 D30 0.73513 0.00277 -0.00014 0.00024 0.00012 0.73525 D31 -0.00183 -0.00048 0.00081 -0.00011 0.00070 -0.00112 D32 2.15827 0.00046 0.00008 -0.00024 -0.00016 2.15811 D33 2.26576 -0.00058 0.00190 0.00036 0.00226 2.26802 D34 1.82457 -0.00088 0.00096 -0.00006 0.00090 1.82547 D35 -2.29852 0.00005 0.00023 -0.00020 0.00003 -2.29849 D36 -2.19103 -0.00098 0.00205 0.00040 0.00245 -2.18858 D37 -2.38152 -0.00131 0.00147 -0.00016 0.00131 -2.38021 D38 -0.22142 -0.00038 0.00073 -0.00030 0.00044 -0.22098 D39 -0.11394 -0.00142 0.00256 0.00030 0.00286 -0.11107 D40 -0.11025 -0.00032 -0.00044 -0.00020 -0.00064 -0.11089 D41 3.06282 -0.00035 -0.00059 0.00005 -0.00054 3.06228 D42 0.13809 -0.00004 0.00028 -0.00004 0.00024 0.13834 D43 2.25511 -0.00084 0.00007 -0.00007 -0.00001 2.25511 D44 -1.13842 -0.00139 0.00019 -0.00013 0.00006 -1.13836 D45 2.89517 -0.00160 0.00012 -0.00015 -0.00002 2.89514 D46 -0.20201 -0.00035 0.00073 -0.00026 0.00047 -0.20154 D47 1.98097 0.00019 0.00081 -0.00009 0.00072 1.98169 D48 -2.29644 -0.00002 0.00096 -0.00008 0.00088 -2.29557 D49 0.64917 -0.00286 -0.00066 -0.00001 -0.00067 0.64850 D50 2.73413 -0.00227 -0.00104 -0.00009 -0.00113 2.73300 D51 -1.49513 -0.00242 -0.00100 -0.00011 -0.00111 -1.49624 D52 0.05027 0.00127 -0.00100 -0.00013 -0.00112 0.04914 D53 2.13523 0.00187 -0.00138 -0.00021 -0.00159 2.13365 D54 -2.09402 0.00172 -0.00134 -0.00023 -0.00157 -2.09559 D55 2.19815 0.00004 -0.00143 -0.00021 -0.00163 2.19652 D56 -2.00007 0.00063 -0.00181 -0.00029 -0.00209 -2.00216 D57 0.05386 0.00049 -0.00177 -0.00031 -0.00208 0.05178 D58 -2.03070 -0.00082 -0.00119 -0.00046 -0.00165 -2.03235 D59 0.05427 -0.00023 -0.00157 -0.00055 -0.00211 0.05215 D60 2.10820 -0.00037 -0.00153 -0.00057 -0.00209 2.10610 D61 0.09536 0.00056 -0.00035 0.00012 -0.00023 0.09513 D62 -1.98633 -0.00053 -0.00022 -0.00004 -0.00026 -1.98659 D63 2.02411 0.00143 -0.00011 -0.00011 -0.00022 2.02389 D64 1.19268 -0.00269 0.00049 0.00033 0.00083 1.19351 D65 -0.88901 -0.00378 0.00062 0.00017 0.00080 -0.88821 D66 3.12143 -0.00181 0.00074 0.00010 0.00085 3.12227 D67 -0.96546 -0.00089 0.00064 0.00035 0.00100 -0.96446 D68 -3.04715 -0.00198 0.00077 0.00019 0.00097 -3.04619 D69 0.96329 -0.00002 0.00089 0.00012 0.00101 0.96430 D70 -2.98476 0.00019 0.00068 0.00044 0.00112 -2.98364 D71 1.21674 -0.00090 0.00081 0.00028 0.00108 1.21782 D72 -1.05601 0.00106 0.00093 0.00021 0.00113 -1.05488 D73 -1.16182 -0.00067 0.00040 0.00013 0.00053 -1.16129 D74 0.81794 0.00223 0.00082 0.00000 0.00082 0.81875 D75 -3.08962 -0.00023 0.00076 0.00004 0.00079 -3.08883 D76 3.01440 -0.00118 0.00069 0.00017 0.00086 3.01526 D77 -1.28903 0.00172 0.00110 0.00004 0.00115 -1.28788 D78 1.08660 -0.00074 0.00104 0.00008 0.00112 1.08772 D79 0.99664 -0.00104 0.00062 0.00015 0.00078 0.99741 D80 2.97639 0.00186 0.00104 0.00002 0.00106 2.97746 D81 -0.93116 -0.00060 0.00098 0.00006 0.00104 -0.93012 D82 -0.88916 -0.00350 -0.00030 0.00004 -0.00026 -0.88942 D83 2.32338 -0.00161 0.00022 0.00002 0.00023 2.32362 D84 3.03755 -0.00069 -0.00017 0.00009 -0.00009 3.03746 D85 -0.03310 0.00120 0.00035 0.00006 0.00041 -0.03269 D86 1.00862 0.00004 -0.00036 0.00010 -0.00026 1.00836 D87 -2.05829 0.00019 -0.00078 -0.00003 -0.00081 -2.05909 D88 -0.00847 0.00151 0.00008 -0.00003 0.00005 -0.00842 D89 -3.07538 0.00167 -0.00033 -0.00016 -0.00050 -3.07588 D90 3.06063 -0.00034 -0.00046 -0.00001 -0.00047 3.06016 D91 -0.00627 -0.00019 -0.00087 -0.00015 -0.00102 -0.00730 D92 -1.54677 -0.00101 0.00006 -0.00008 -0.00003 -1.54680 D93 0.91217 0.00291 -0.00007 -0.00011 -0.00019 0.91198 D94 -3.12171 0.00033 -0.00055 -0.00006 -0.00062 -3.12232 D95 1.52162 -0.00117 0.00046 0.00005 0.00051 1.52213 D96 -2.30262 0.00275 0.00033 0.00003 0.00035 -2.30227 D97 -0.05331 0.00017 -0.00015 0.00007 -0.00008 -0.05339 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-3.773066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449532 1.204456 0.203360 2 6 0 0.817822 0.047096 0.907985 3 6 0 -0.655149 0.329630 0.929865 4 6 0 -0.801593 1.660244 0.232100 5 8 0 0.442448 2.071952 -0.238935 6 1 0 1.314583 -0.211240 1.839923 7 1 0 -1.139024 0.340868 1.906511 8 8 0 -1.791607 2.308070 0.036861 9 8 0 2.605117 1.427846 -0.027214 10 6 0 -1.014491 -0.803923 -1.466100 11 6 0 0.505206 -1.126028 -1.553745 12 6 0 1.055502 -1.519482 -0.179773 13 6 0 0.200899 -2.504609 0.515406 14 6 0 -1.108574 -2.198369 0.597761 15 6 0 -1.515136 -0.904600 -0.012541 16 1 0 0.674854 -1.964071 -2.240108 17 1 0 1.071332 -0.280229 -1.957194 18 1 0 -1.233982 0.188304 -1.873577 19 1 0 -1.586885 -1.518169 -2.067490 20 1 0 0.632491 -3.384239 0.986528 21 1 0 -1.825306 -2.813485 1.135651 22 1 0 -2.574693 -0.664448 0.079997 23 1 0 2.127900 -1.707302 -0.164666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495004 0.000000 3 C 2.392240 1.499982 0.000000 4 C 2.296983 2.383605 1.509588 0.000000 5 O 1.400854 2.357196 2.367804 1.392484 0.000000 6 H 2.168120 1.087206 2.236200 3.250500 3.208619 7 H 3.216695 2.216438 1.089999 2.158302 3.178151 8 O 3.427925 3.560896 2.450147 1.199135 2.263364 9 O 1.199352 2.444483 3.570913 3.424460 2.266459 10 C 3.590556 3.117352 2.674831 3.000222 3.449530 11 C 3.067625 2.744825 3.103818 3.558129 3.458286 12 C 2.778829 1.921946 2.752606 3.705280 3.643863 13 C 3.926019 2.654413 2.989566 4.293164 4.644598 14 C 4.275357 2.974786 2.589723 3.888038 4.619672 15 C 3.644720 2.682495 1.775114 2.673466 3.569768 16 H 4.075565 3.738412 4.132639 4.628971 4.510897 17 H 2.648645 2.894937 3.418739 3.473657 2.980045 18 H 3.542242 3.459325 2.866062 2.605273 3.005096 19 H 4.667899 4.133536 3.642339 4.000889 4.511184 20 H 4.726206 3.437233 3.931164 5.298355 5.595345 21 H 5.266648 3.901394 3.360176 4.677461 5.558748 22 H 4.438739 3.563848 2.322739 2.927664 4.085674 23 H 3.012302 2.438196 3.618350 4.481040 4.138723 6 7 8 9 10 6 H 0.000000 7 H 2.515838 0.000000 8 O 4.387069 2.791297 0.000000 9 O 2.799694 4.351943 4.484427 0.000000 10 C 4.087254 3.563784 3.542217 4.489182 0.000000 11 C 3.606787 4.102273 4.427009 3.641730 1.555929 12 C 2.420288 3.553790 4.775261 3.333366 2.539987 13 C 2.873009 3.439085 5.230771 4.641003 2.880256 14 C 3.370955 2.856829 4.592291 5.227957 2.492560 15 C 3.452489 2.318493 3.224923 4.734660 1.540654 16 H 4.486461 5.079109 5.433159 4.486415 2.190644 17 H 3.805527 4.494402 4.344188 2.999140 2.205921 18 H 4.521604 3.784357 2.907599 4.436689 1.094864 19 H 5.039291 4.410134 4.371535 5.514945 1.095195 20 H 3.355809 4.226233 6.259433 5.298593 3.922495 21 H 4.138427 3.318907 5.238206 6.242579 3.385981 22 H 4.292924 2.531395 3.074240 5.587452 2.200931 23 H 2.630222 4.376936 5.614835 3.174237 3.519155 11 12 13 14 15 11 C 0.000000 12 C 1.531480 0.000000 13 C 2.504891 1.477869 0.000000 14 C 2.895373 2.397639 1.347325 0.000000 15 C 2.550710 2.648438 2.404898 1.487145 0.000000 16 H 1.096445 2.141853 2.847749 3.359913 3.298574 17 H 1.094827 2.166847 3.437917 3.867693 3.295653 18 H 2.203301 3.320729 3.875294 3.437942 2.176451 19 H 2.189647 3.247412 3.292505 2.791956 2.145794 20 H 3.401280 2.239757 1.087187 2.142133 3.429147 21 H 3.938483 3.421087 2.141405 1.086921 2.249087 22 H 3.516809 3.738566 3.358524 2.184147 1.090366 23 H 2.213720 1.088827 2.193520 3.361132 3.733522 16 17 18 19 20 16 H 0.000000 17 H 1.752872 0.000000 18 H 2.900124 2.353930 0.000000 19 H 2.311729 2.934413 1.753338 0.000000 20 H 3.525599 4.300344 4.942366 4.211279 0.000000 21 H 4.285797 4.936961 4.291370 3.463351 2.527600 22 H 4.198984 4.194194 2.518162 2.513226 4.301754 23 H 2.546514 2.523100 4.220895 4.178055 2.524601 21 22 23 21 H 0.000000 22 H 2.508853 0.000000 23 H 4.306078 4.823047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.488837 1.152445 -0.200974 2 6 0 0.255509 0.757850 -0.948125 3 6 0 0.228140 -0.741857 -0.939265 4 6 0 1.470273 -1.144382 -0.181680 5 8 0 2.110736 -0.002102 0.291625 6 1 0 0.143518 1.277267 -1.896640 7 1 0 0.178799 -1.238296 -1.908394 8 8 0 1.891000 -2.242229 0.054214 9 8 0 1.936697 2.241870 0.024906 10 6 0 -1.051615 -0.809057 1.408592 11 6 0 -1.055943 0.745910 1.463102 12 6 0 -1.270993 1.336147 0.066390 13 6 0 -2.382406 0.688214 -0.660961 14 6 0 -2.350350 -0.657705 -0.713491 15 6 0 -1.194445 -1.308978 -0.041682 16 1 0 -1.868009 1.099069 2.109647 17 1 0 -0.128503 1.134121 1.896452 18 1 0 -0.143579 -1.219511 1.862160 19 1 0 -1.892584 -1.209161 1.984909 20 1 0 -3.133946 1.281629 -1.175764 21 1 0 -3.077949 -1.243627 -1.269092 22 1 0 -1.174926 -2.397001 -0.110397 23 1 0 -1.232327 2.423669 0.029724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404236 0.8725672 0.6600617 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1464771410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.721841467 A.U. after 7 cycles Convg = 0.9873D-08 -V/T = 2.0096 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 -0.000006483 0.000012221 -0.000037694 2 6 0.005787002 -0.037959073 -0.026329105 3 6 -0.018360393 -0.026304402 -0.020119907 4 6 -0.000013159 -0.000012748 -0.000011307 5 8 0.000018639 -0.000012684 -0.000000672 6 1 -0.000001170 -0.000006303 0.000002742 7 1 -0.000003494 0.000000863 0.000005996 8 8 -0.000002166 0.000013157 -0.000006180 9 8 0.000006457 -0.000006678 0.000004804 10 6 -0.000009921 0.000019051 -0.000017569 11 6 0.000008130 -0.000006557 0.000010010 12 6 -0.005751290 0.037941730 0.026348023 13 6 0.000005855 0.000003539 -0.000000678 14 6 -0.000033421 0.000037352 -0.000007001 15 6 0.018389181 0.026292935 0.020132753 16 1 -0.000001223 -0.000008274 0.000007270 17 1 0.000000800 -0.000007533 -0.000004204 18 1 -0.000011362 -0.000008038 -0.000003729 19 1 -0.000008001 -0.000000272 0.000005832 20 1 -0.000007458 0.000001989 0.000007959 21 1 -0.000003921 0.000006040 0.000006891 22 1 -0.000001572 0.000005353 -0.000002232 23 1 -0.000001030 -0.000001666 0.000007998 ------------------------------------------------------------------- Cartesian Forces: Max 0.037959073 RMS 0.010217295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023920977 RMS 0.003119733 Search for a local minimum. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.95D-07 DEPred=-3.77D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.89D-03 DXMaxT set to 7.50D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00081 0.00320 0.00731 0.00818 0.00874 Eigenvalues --- 0.00984 0.01351 0.01465 0.01600 0.01993 Eigenvalues --- 0.02071 0.02240 0.02451 0.02657 0.03259 Eigenvalues --- 0.03401 0.03759 0.04070 0.04298 0.04606 Eigenvalues --- 0.05132 0.05335 0.05998 0.06224 0.06336 Eigenvalues --- 0.06970 0.07259 0.07482 0.08824 0.09288 Eigenvalues --- 0.09710 0.11292 0.12380 0.12586 0.13872 Eigenvalues --- 0.14473 0.15331 0.18486 0.20278 0.22085 Eigenvalues --- 0.24039 0.24369 0.24786 0.26713 0.28694 Eigenvalues --- 0.29378 0.30569 0.31713 0.32068 0.32903 Eigenvalues --- 0.33822 0.34496 0.35336 0.35864 0.35912 Eigenvalues --- 0.35980 0.40373 0.48308 0.48866 0.93092 Eigenvalues --- 0.955691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-5.63341487D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87492 0.29031 -0.28688 0.12839 -0.00675 Iteration 1 RMS(Cart)= 0.00011067 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82515 -0.00026 0.00005 0.00001 0.00006 2.82521 R2 2.64723 0.00064 -0.00004 -0.00005 -0.00009 2.64714 R3 2.26645 0.00000 -0.00001 0.00001 0.00001 2.26645 R4 2.83456 0.00387 0.00001 0.00008 0.00008 2.83463 R5 2.05452 0.00674 0.00000 -0.00001 -0.00002 2.05451 R6 3.63195 -0.02392 0.00000 0.00000 0.00000 3.63195 R7 2.85271 -0.00019 -0.00003 0.00001 -0.00002 2.85269 R8 2.05980 0.00423 0.00003 0.00002 0.00004 2.05984 R9 5.05470 -0.00849 -0.00004 0.00008 0.00005 5.05475 R10 3.35448 -0.01761 0.00000 0.00000 0.00000 3.35448 R11 5.41607 -0.00181 -0.00007 0.00023 0.00016 5.41623 R12 2.63141 0.00077 0.00002 0.00006 0.00008 2.63149 R13 2.26604 0.00001 0.00000 0.00001 0.00000 2.26604 R14 4.57368 -0.01118 0.00002 -0.00004 -0.00001 4.57368 R15 5.42920 -0.00704 0.00017 -0.00028 -0.00010 5.42910 R16 4.38132 -0.00892 0.00000 0.00001 0.00002 4.38133 R17 2.94028 -0.00240 0.00001 0.00004 0.00006 2.94034 R18 2.91141 0.00186 0.00004 -0.00001 0.00003 2.91144 R19 2.06899 -0.00160 -0.00004 0.00000 -0.00005 2.06895 R20 2.06962 0.00000 0.00001 0.00000 0.00001 2.06963 R21 2.89408 0.00040 0.00003 0.00000 0.00003 2.89410 R22 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R23 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R24 2.79277 0.00222 0.00003 -0.00001 0.00001 2.79278 R25 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R26 2.54608 -0.00237 0.00002 0.00000 0.00003 2.54610 R27 2.05449 0.00000 0.00000 0.00000 0.00000 2.05448 R28 2.81030 -0.00045 -0.00002 -0.00008 -0.00009 2.81020 R29 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R30 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 A1 1.90122 -0.00025 0.00002 -0.00001 0.00001 1.90123 A2 2.26781 0.00011 -0.00003 -0.00002 -0.00006 2.26775 A3 2.11371 0.00017 0.00001 0.00004 0.00005 2.11376 A4 1.85042 -0.00011 -0.00005 0.00001 -0.00004 1.85038 A5 1.97674 -0.00099 0.00002 0.00012 0.00015 1.97689 A6 2.07252 -0.00167 0.00000 0.00000 0.00000 2.07252 A7 1.82818 -0.00038 0.00004 -0.00002 0.00002 1.82819 A8 2.03861 -0.00150 -0.00007 0.00010 0.00002 2.03864 A9 1.60984 -0.00037 0.00003 0.00006 0.00009 1.60993 A10 1.74647 -0.00033 0.00005 0.00012 0.00017 1.74663 A11 1.94121 0.00040 0.00000 -0.00001 0.00000 1.94121 A12 1.51725 -0.00244 0.00002 -0.00014 -0.00011 1.51714 A13 1.12824 -0.00226 0.00003 -0.00011 -0.00008 1.12816 A14 2.41482 0.00356 0.00001 -0.00004 -0.00004 2.41479 A15 2.47719 0.00254 0.00002 -0.00020 -0.00018 2.47700 A16 1.90742 -0.00013 -0.00001 -0.00002 -0.00003 1.90738 A17 2.25434 0.00006 0.00003 0.00004 0.00007 2.25441 A18 2.12091 0.00007 -0.00001 -0.00002 -0.00003 2.12088 A19 1.93090 0.00083 0.00000 0.00003 0.00003 1.93093 A20 0.88177 -0.00615 -0.00001 0.00000 0.00000 0.88178 A21 1.17816 -0.00412 -0.00002 0.00007 0.00006 1.17822 A22 0.82961 -0.00430 0.00000 -0.00001 0.00000 0.82961 A23 1.57777 -0.00199 -0.00003 -0.00005 -0.00008 1.57769 A24 0.68604 -0.00359 0.00002 -0.00003 -0.00001 0.68603 A25 2.56524 -0.00194 -0.00004 -0.00007 -0.00011 2.56514 A26 1.93586 -0.00274 -0.00003 -0.00006 -0.00009 1.93577 A27 1.94169 -0.00032 0.00008 0.00006 0.00014 1.94183 A28 1.92253 0.00286 0.00004 0.00002 0.00006 1.92259 A29 1.92326 0.00074 -0.00003 0.00002 -0.00001 1.92325 A30 1.88139 0.00160 -0.00005 -0.00005 -0.00010 1.88129 A31 1.85656 -0.00199 -0.00001 0.00000 0.00000 1.85656 A32 1.93222 0.00101 0.00003 0.00002 0.00004 1.93226 A33 1.92262 -0.00008 -0.00003 0.00000 -0.00003 1.92260 A34 1.94537 -0.00048 0.00002 -0.00002 0.00000 1.94537 A35 1.88562 0.00001 -0.00002 -0.00002 -0.00005 1.88557 A36 1.92120 -0.00065 0.00000 0.00004 0.00004 1.92124 A37 1.85437 0.00017 0.00001 -0.00001 0.00000 1.85436 A38 2.27609 0.00460 -0.00003 0.00007 0.00004 2.27613 A39 1.54703 -0.00224 -0.00004 0.00002 -0.00002 1.54701 A40 1.96653 -0.00161 -0.00002 -0.00001 -0.00003 1.96649 A41 1.99398 -0.00060 0.00003 0.00001 0.00003 1.99401 A42 2.03536 -0.00006 0.00001 0.00002 0.00002 2.03538 A43 1.73871 0.00070 -0.00003 -0.00001 -0.00004 1.73867 A44 1.86731 -0.00079 0.00002 -0.00007 -0.00005 1.86726 A45 2.02557 -0.00236 -0.00001 0.00001 0.00000 2.02558 A46 2.11018 0.00207 0.00001 0.00001 0.00002 2.11020 A47 2.14509 0.00017 0.00000 -0.00003 -0.00003 2.14506 A48 2.02457 0.00052 0.00001 -0.00003 -0.00002 2.02455 A49 2.14421 -0.00035 0.00000 -0.00001 -0.00001 2.14420 A50 2.11198 -0.00019 0.00000 0.00003 0.00003 2.11201 A51 2.33658 0.00428 -0.00002 0.00003 0.00001 2.33659 A52 1.65420 -0.00115 -0.00002 0.00012 0.00010 1.65430 A53 1.53987 -0.00074 0.00006 -0.00015 -0.00009 1.53978 A54 1.93392 -0.00088 0.00003 0.00001 0.00003 1.93396 A55 1.96216 -0.00115 -0.00004 0.00000 -0.00004 1.96212 A56 2.00693 -0.00016 0.00001 -0.00004 -0.00003 2.00690 D1 -0.05976 -0.00047 0.00001 -0.00014 -0.00013 -0.05989 D2 -2.36215 0.00262 0.00003 -0.00024 -0.00021 -2.36236 D3 3.11442 -0.00108 -0.00003 -0.00024 -0.00026 3.11415 D4 0.81202 0.00201 -0.00001 -0.00034 -0.00035 0.81167 D5 0.10725 0.00051 0.00003 0.00012 0.00015 0.10740 D6 -3.06352 0.00105 0.00006 0.00020 0.00027 -3.06325 D7 -0.00500 0.00032 -0.00005 0.00011 0.00006 -0.00493 D8 -2.16101 0.00107 -0.00003 0.00008 0.00004 -2.16097 D9 1.52068 -0.00232 -0.00002 -0.00001 -0.00003 1.52065 D10 1.15096 -0.00213 -0.00001 0.00002 0.00002 1.15098 D11 2.24236 -0.00252 -0.00006 0.00029 0.00023 2.24259 D12 0.08635 -0.00177 -0.00004 0.00025 0.00021 0.08656 D13 -2.51515 -0.00516 -0.00002 0.00016 0.00014 -2.51501 D14 -2.88486 -0.00497 -0.00002 0.00020 0.00019 -2.88468 D15 -2.04124 -0.00007 -0.00007 0.00010 0.00003 -2.04122 D16 -2.57366 -0.00205 -0.00006 0.00011 0.00006 -2.57360 D17 2.05436 0.00259 -0.00003 -0.00003 -0.00006 2.05430 D18 1.52194 0.00061 -0.00001 -0.00002 -0.00003 1.52191 D19 0.06877 -0.00007 0.00007 -0.00005 0.00001 0.06879 D20 -3.10754 -0.00004 0.00007 0.00007 0.00014 -3.10740 D21 2.28613 -0.00194 0.00000 0.00005 0.00005 2.28618 D22 -0.89018 -0.00191 0.00000 0.00017 0.00018 -0.89000 D23 -1.52834 0.00094 0.00003 -0.00008 -0.00005 -1.52839 D24 1.57854 0.00097 0.00003 0.00004 0.00007 1.57861 D25 -1.57734 0.00065 0.00002 -0.00017 -0.00015 -1.57749 D26 1.52954 0.00068 0.00003 -0.00005 -0.00003 1.52951 D27 -2.13216 -0.00151 0.00002 -0.00004 -0.00002 -2.13219 D28 2.05416 -0.00020 0.00002 -0.00008 -0.00006 2.05410 D29 0.12541 0.00049 -0.00004 0.00020 0.00017 0.12557 D30 0.73525 0.00280 -0.00004 0.00012 0.00009 0.73534 D31 -0.00112 -0.00046 0.00002 -0.00013 -0.00011 -0.00123 D32 2.15811 0.00048 -0.00001 -0.00014 -0.00014 2.15797 D33 2.26802 -0.00057 0.00001 -0.00028 -0.00028 2.26774 D34 1.82547 -0.00089 0.00006 -0.00016 -0.00010 1.82537 D35 -2.29849 0.00006 0.00003 -0.00016 -0.00013 -2.29862 D36 -2.18858 -0.00100 0.00004 -0.00031 -0.00027 -2.18885 D37 -2.38021 -0.00131 0.00010 -0.00037 -0.00027 -2.38048 D38 -0.22098 -0.00037 0.00007 -0.00037 -0.00030 -0.22128 D39 -0.11107 -0.00142 0.00008 -0.00052 -0.00044 -0.11151 D40 -0.11089 -0.00031 -0.00006 -0.00004 -0.00010 -0.11099 D41 3.06228 -0.00034 -0.00006 -0.00016 -0.00022 3.06206 D42 0.13834 -0.00004 0.00001 -0.00020 -0.00019 0.13815 D43 2.25511 -0.00084 -0.00001 -0.00013 -0.00014 2.25497 D44 -1.13836 -0.00140 -0.00001 -0.00011 -0.00011 -1.13848 D45 2.89514 -0.00159 -0.00001 -0.00003 -0.00003 2.89511 D46 -0.20154 -0.00034 0.00007 -0.00035 -0.00028 -0.20181 D47 1.98169 0.00018 0.00007 -0.00017 -0.00010 1.98159 D48 -2.29557 -0.00004 0.00008 -0.00021 -0.00013 -2.29570 D49 0.64850 -0.00287 0.00001 0.00006 0.00007 0.64856 D50 2.73300 -0.00227 -0.00003 0.00004 0.00001 2.73302 D51 -1.49624 -0.00241 -0.00002 0.00001 -0.00001 -1.49625 D52 0.04914 0.00127 -0.00001 0.00010 0.00008 0.04923 D53 2.13365 0.00187 -0.00004 0.00008 0.00003 2.13368 D54 -2.09559 0.00173 -0.00004 0.00005 0.00001 -2.09558 D55 2.19652 0.00004 -0.00002 0.00012 0.00011 2.19662 D56 -2.00216 0.00064 -0.00005 0.00011 0.00006 -2.00211 D57 0.05178 0.00050 -0.00005 0.00008 0.00003 0.05181 D58 -2.03235 -0.00082 0.00005 0.00018 0.00023 -2.03212 D59 0.05215 -0.00022 0.00002 0.00016 0.00018 0.05233 D60 2.10610 -0.00036 0.00002 0.00013 0.00015 2.10625 D61 0.09513 0.00056 -0.00003 0.00017 0.00013 0.09526 D62 -1.98659 -0.00051 -0.00001 -0.00008 -0.00009 -1.98668 D63 2.02389 0.00144 -0.00001 -0.00004 -0.00005 2.02384 D64 1.19351 -0.00270 -0.00002 0.00012 0.00011 1.19362 D65 -0.88821 -0.00377 0.00001 -0.00012 -0.00011 -0.88833 D66 3.12227 -0.00182 0.00000 -0.00008 -0.00007 3.12220 D67 -0.96446 -0.00090 -0.00008 0.00008 0.00000 -0.96446 D68 -3.04619 -0.00197 -0.00005 -0.00017 -0.00022 -3.04641 D69 0.96430 -0.00002 -0.00005 -0.00013 -0.00018 0.96412 D70 -2.98364 0.00018 -0.00002 0.00009 0.00006 -2.98358 D71 1.21782 -0.00089 0.00000 -0.00016 -0.00016 1.21766 D72 -1.05488 0.00106 0.00000 -0.00012 -0.00012 -1.05500 D73 -1.16129 -0.00066 -0.00003 0.00004 0.00002 -1.16127 D74 0.81875 0.00224 0.00002 -0.00007 -0.00006 0.81870 D75 -3.08883 -0.00024 0.00003 -0.00005 -0.00002 -3.08885 D76 3.01526 -0.00117 0.00001 0.00005 0.00006 3.01532 D77 -1.28788 0.00173 0.00005 -0.00006 -0.00002 -1.28790 D78 1.08772 -0.00075 0.00006 -0.00005 0.00002 1.08774 D79 0.99741 -0.00103 0.00001 0.00006 0.00007 0.99748 D80 2.97746 0.00187 0.00006 -0.00006 0.00000 2.97745 D81 -0.93012 -0.00061 0.00007 -0.00004 0.00003 -0.93010 D82 -0.88942 -0.00350 -0.00004 0.00000 -0.00004 -0.88946 D83 2.32362 -0.00162 0.00002 0.00004 0.00006 2.32368 D84 3.03746 -0.00069 -0.00006 -0.00002 -0.00008 3.03738 D85 -0.03269 0.00119 0.00000 0.00003 0.00002 -0.03267 D86 1.00836 0.00004 0.00000 0.00009 0.00009 1.00845 D87 -2.05909 0.00021 -0.00004 0.00011 0.00007 -2.05902 D88 -0.00842 0.00150 0.00006 0.00002 0.00007 -0.00835 D89 -3.07588 0.00167 0.00003 0.00003 0.00006 -3.07582 D90 3.06016 -0.00034 0.00000 -0.00003 -0.00002 3.06013 D91 -0.00730 -0.00017 -0.00003 -0.00001 -0.00004 -0.00734 D92 -1.54680 -0.00100 0.00000 -0.00006 -0.00006 -1.54686 D93 0.91198 0.00291 -0.00003 0.00007 0.00004 0.91202 D94 -3.12232 0.00036 -0.00005 0.00005 -0.00001 -3.12233 D95 1.52213 -0.00117 0.00004 -0.00008 -0.00004 1.52209 D96 -2.30227 0.00274 0.00001 0.00005 0.00005 -2.30221 D97 -0.05339 0.00019 -0.00002 0.00003 0.00001 -0.05338 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-8.118120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.495 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.4009 -DE/DX = 0.0006 ! ! R3 R(1,9) 1.1994 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5 -DE/DX = 0.0039 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0067 ! ! R6 R(2,12) 1.9219 -DE/DX = -0.0239 ! ! R7 R(3,4) 1.5096 -DE/DX = -0.0002 ! ! R8 R(3,7) 1.09 -DE/DX = 0.0042 ! ! R9 R(3,10) 2.6748 -DE/DX = -0.0085 ! ! R10 R(3,15) 1.7751 -DE/DX = -0.0176 ! ! R11 R(3,18) 2.8661 -DE/DX = -0.0018 ! ! R12 R(4,5) 1.3925 -DE/DX = 0.0008 ! ! R13 R(4,8) 1.1991 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4203 -DE/DX = -0.0112 ! ! R15 R(6,13) 2.873 -DE/DX = -0.007 ! ! R16 R(7,15) 2.3185 -DE/DX = -0.0089 ! ! R17 R(10,11) 1.5559 -DE/DX = -0.0024 ! ! R18 R(10,15) 1.5407 -DE/DX = 0.0019 ! ! R19 R(10,18) 1.0949 -DE/DX = -0.0016 ! ! R20 R(10,19) 1.0952 -DE/DX = 0.0 ! ! R21 R(11,12) 1.5315 -DE/DX = 0.0004 ! ! R22 R(11,16) 1.0964 -DE/DX = 0.0 ! ! R23 R(11,17) 1.0948 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4779 -DE/DX = 0.0022 ! ! R25 R(12,23) 1.0888 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3473 -DE/DX = -0.0024 ! ! R27 R(13,20) 1.0872 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4871 -DE/DX = -0.0004 ! ! R29 R(14,21) 1.0869 -DE/DX = 0.0 ! ! R30 R(15,22) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.9317 -DE/DX = -0.0003 ! ! A2 A(2,1,9) 129.936 -DE/DX = 0.0001 ! ! A3 A(5,1,9) 121.1065 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 106.0213 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 113.2591 -DE/DX = -0.001 ! ! A6 A(3,2,6) 118.7468 -DE/DX = -0.0017 ! ! A7 A(2,3,4) 104.7467 -DE/DX = -0.0004 ! ! A8 A(2,3,7) 116.804 -DE/DX = -0.0015 ! ! A9 A(2,3,10) 92.237 -DE/DX = -0.0004 ! ! A10 A(2,3,18) 100.0651 -DE/DX = -0.0003 ! ! A11 A(4,3,7) 111.2232 -DE/DX = 0.0004 ! ! A12 A(4,3,10) 86.9319 -DE/DX = -0.0024 ! ! A13 A(4,3,18) 64.6434 -DE/DX = -0.0023 ! ! A14 A(7,3,10) 138.3591 -DE/DX = 0.0036 ! ! A15 A(7,3,18) 141.9323 -DE/DX = 0.0025 ! ! A16 A(3,4,5) 109.2869 -DE/DX = -0.0001 ! ! A17 A(3,4,8) 129.164 -DE/DX = 0.0001 ! ! A18 A(5,4,8) 121.5194 -DE/DX = 0.0001 ! ! A19 A(1,5,4) 110.6325 -DE/DX = 0.0008 ! ! A20 A(2,6,12) 50.522 -DE/DX = -0.0061 ! ! A21 A(2,6,13) 67.5037 -DE/DX = -0.0041 ! ! A22 A(3,7,15) 47.5333 -DE/DX = -0.0043 ! ! A23 A(3,10,11) 90.3996 -DE/DX = -0.002 ! ! A24 A(3,10,15) 39.3073 -DE/DX = -0.0036 ! ! A25 A(3,10,19) 146.9777 -DE/DX = -0.0019 ! ! A26 A(11,10,15) 110.9165 -DE/DX = -0.0027 ! ! A27 A(11,10,18) 111.2508 -DE/DX = -0.0003 ! ! A28 A(11,10,19) 110.1531 -DE/DX = 0.0029 ! ! A29 A(15,10,18) 110.1945 -DE/DX = 0.0007 ! ! A30 A(15,10,19) 107.7956 -DE/DX = 0.0016 ! ! A31 A(18,10,19) 106.3728 -DE/DX = -0.002 ! ! A32 A(10,11,12) 110.7079 -DE/DX = 0.001 ! ! A33 A(10,11,16) 110.1582 -DE/DX = -0.0001 ! ! A34 A(10,11,17) 111.4617 -DE/DX = -0.0005 ! ! A35 A(12,11,16) 108.038 -DE/DX = 0.0 ! ! A36 A(12,11,17) 110.0767 -DE/DX = -0.0007 ! ! A37 A(16,11,17) 106.2475 -DE/DX = 0.0002 ! ! A38 A(6,12,11) 130.4103 -DE/DX = 0.0046 ! ! A39 A(6,12,23) 88.638 -DE/DX = -0.0022 ! ! A40 A(11,12,13) 112.6738 -DE/DX = -0.0016 ! ! A41 A(11,12,23) 114.2467 -DE/DX = -0.0006 ! ! A42 A(13,12,23) 116.6174 -DE/DX = -0.0001 ! ! A43 A(6,13,14) 99.6209 -DE/DX = 0.0007 ! ! A44 A(6,13,20) 106.989 -DE/DX = -0.0008 ! ! A45 A(12,13,14) 116.0568 -DE/DX = -0.0024 ! ! A46 A(12,13,20) 120.9043 -DE/DX = 0.0021 ! ! A47 A(14,13,20) 122.9046 -DE/DX = 0.0002 ! ! A48 A(13,14,15) 115.9992 -DE/DX = 0.0005 ! ! A49 A(13,14,21) 122.8544 -DE/DX = -0.0003 ! ! A50 A(15,14,21) 121.0077 -DE/DX = -0.0002 ! ! A51 A(7,15,10) 133.8764 -DE/DX = 0.0043 ! ! A52 A(7,15,14) 94.7786 -DE/DX = -0.0011 ! ! A53 A(7,15,22) 88.2279 -DE/DX = -0.0007 ! ! A54 A(10,15,14) 110.8056 -DE/DX = -0.0009 ! ! A55 A(10,15,22) 112.4237 -DE/DX = -0.0012 ! ! A56 A(14,15,22) 114.9887 -DE/DX = -0.0002 ! ! D1 D(5,1,2,3) -3.4237 -DE/DX = -0.0005 ! ! D2 D(5,1,2,6) -135.3414 -DE/DX = 0.0026 ! ! D3 D(9,1,2,3) 178.4429 -DE/DX = -0.0011 ! ! D4 D(9,1,2,6) 46.5253 -DE/DX = 0.002 ! ! D5 D(2,1,5,4) 6.1451 -DE/DX = 0.0005 ! ! D6 D(9,1,5,4) -175.5265 -DE/DX = 0.0011 ! ! D7 D(1,2,3,4) -0.2863 -DE/DX = 0.0003 ! ! D8 D(1,2,3,7) -123.8166 -DE/DX = 0.0011 ! ! D9 D(1,2,3,10) 87.1284 -DE/DX = -0.0023 ! ! D10 D(1,2,3,18) 65.9454 -DE/DX = -0.0021 ! ! D11 D(6,2,3,4) 128.4778 -DE/DX = -0.0025 ! ! D12 D(6,2,3,7) 4.9475 -DE/DX = -0.0018 ! ! D13 D(6,2,3,10) -144.1075 -DE/DX = -0.0052 ! ! D14 D(6,2,3,18) -165.2905 -DE/DX = -0.005 ! ! D15 D(1,2,6,12) -116.9545 -DE/DX = -0.0001 ! ! D16 D(1,2,6,13) -147.4598 -DE/DX = -0.002 ! ! D17 D(3,2,6,12) 117.7062 -DE/DX = 0.0026 ! ! D18 D(3,2,6,13) 87.201 -DE/DX = 0.0006 ! ! D19 D(2,3,4,5) 3.9404 -DE/DX = -0.0001 ! ! D20 D(2,3,4,8) -178.0487 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 130.9856 -DE/DX = -0.0019 ! ! D22 D(7,3,4,8) -51.0035 -DE/DX = -0.0019 ! ! D23 D(10,3,4,5) -87.5673 -DE/DX = 0.0009 ! ! D24 D(10,3,4,8) 90.4436 -DE/DX = 0.001 ! ! D25 D(18,3,4,5) -90.375 -DE/DX = 0.0006 ! ! D26 D(18,3,4,8) 87.6359 -DE/DX = 0.0007 ! ! D27 D(2,3,7,15) -122.164 -DE/DX = -0.0015 ! ! D28 D(4,3,7,15) 117.6945 -DE/DX = -0.0002 ! ! D29 D(10,3,7,15) 7.1853 -DE/DX = 0.0005 ! ! D30 D(18,3,7,15) 42.1267 -DE/DX = 0.0028 ! ! D31 D(2,3,10,11) -0.0642 -DE/DX = -0.0005 ! ! D32 D(2,3,10,15) 123.6505 -DE/DX = 0.0005 ! ! D33 D(2,3,10,19) 129.9479 -DE/DX = -0.0006 ! ! D34 D(4,3,10,11) 104.5916 -DE/DX = -0.0009 ! ! D35 D(4,3,10,15) -131.6936 -DE/DX = 0.0001 ! ! D36 D(4,3,10,19) -125.3963 -DE/DX = -0.001 ! ! D37 D(7,3,10,11) -136.376 -DE/DX = -0.0013 ! ! D38 D(7,3,10,15) -12.6613 -DE/DX = -0.0004 ! ! D39 D(7,3,10,19) -6.3639 -DE/DX = -0.0014 ! ! D40 D(3,4,5,1) -6.3533 -DE/DX = -0.0003 ! ! D41 D(8,4,5,1) 175.4558 -DE/DX = -0.0003 ! ! D42 D(2,6,12,11) 7.9261 -DE/DX = 0.0 ! ! D43 D(2,6,12,23) 129.2082 -DE/DX = -0.0008 ! ! D44 D(2,6,13,14) -65.2235 -DE/DX = -0.0014 ! ! D45 D(2,6,13,20) 165.8795 -DE/DX = -0.0016 ! ! D46 D(3,7,15,10) -11.5471 -DE/DX = -0.0003 ! ! D47 D(3,7,15,14) 113.5425 -DE/DX = 0.0002 ! ! D48 D(3,7,15,22) -131.5263 -DE/DX = 0.0 ! ! D49 D(3,10,11,12) 37.1563 -DE/DX = -0.0029 ! ! D50 D(3,10,11,16) 156.5895 -DE/DX = -0.0023 ! ! D51 D(3,10,11,17) -85.7281 -DE/DX = -0.0024 ! ! D52 D(15,10,11,12) 2.8158 -DE/DX = 0.0013 ! ! D53 D(15,10,11,16) 122.249 -DE/DX = 0.0019 ! ! D54 D(15,10,11,17) -120.0686 -DE/DX = 0.0017 ! ! D55 D(18,10,11,12) 125.8512 -DE/DX = 0.0 ! ! D56 D(18,10,11,16) -114.7156 -DE/DX = 0.0006 ! ! D57 D(18,10,11,17) 2.9668 -DE/DX = 0.0005 ! ! D58 D(19,10,11,12) -116.445 -DE/DX = -0.0008 ! ! D59 D(19,10,11,16) 2.9883 -DE/DX = -0.0002 ! ! D60 D(19,10,11,17) 120.6707 -DE/DX = -0.0004 ! ! D61 D(3,10,15,7) 5.4506 -DE/DX = 0.0006 ! ! D62 D(3,10,15,14) -113.8234 -DE/DX = -0.0005 ! ! D63 D(3,10,15,22) 115.9606 -DE/DX = 0.0014 ! ! D64 D(11,10,15,7) 68.3831 -DE/DX = -0.0027 ! ! D65 D(11,10,15,14) -50.8909 -DE/DX = -0.0038 ! ! D66 D(11,10,15,22) 178.8931 -DE/DX = -0.0018 ! ! D67 D(18,10,15,7) -55.2597 -DE/DX = -0.0009 ! ! D68 D(18,10,15,14) -174.5338 -DE/DX = -0.002 ! ! D69 D(18,10,15,22) 55.2502 -DE/DX = 0.0 ! ! D70 D(19,10,15,7) -170.95 -DE/DX = 0.0002 ! ! D71 D(19,10,15,14) 69.776 -DE/DX = -0.0009 ! ! D72 D(19,10,15,22) -60.44 -DE/DX = 0.0011 ! ! D73 D(10,11,12,6) -66.5369 -DE/DX = -0.0007 ! ! D74 D(10,11,12,13) 46.9112 -DE/DX = 0.0022 ! ! D75 D(10,11,12,23) -176.9767 -DE/DX = -0.0002 ! ! D76 D(16,11,12,6) 172.7616 -DE/DX = -0.0012 ! ! D77 D(16,11,12,13) -73.7902 -DE/DX = 0.0017 ! ! D78 D(16,11,12,23) 62.3219 -DE/DX = -0.0007 ! ! D79 D(17,11,12,6) 57.1475 -DE/DX = -0.001 ! ! D80 D(17,11,12,13) 170.5957 -DE/DX = 0.0019 ! ! D81 D(17,11,12,23) -53.2922 -DE/DX = -0.0006 ! ! D82 D(11,12,13,14) -50.9599 -DE/DX = -0.0035 ! ! D83 D(11,12,13,20) 133.1334 -DE/DX = -0.0016 ! ! D84 D(23,12,13,14) 174.0336 -DE/DX = -0.0007 ! ! D85 D(23,12,13,20) -1.8731 -DE/DX = 0.0012 ! ! D86 D(6,13,14,15) 57.7749 -DE/DX = 0.0 ! ! D87 D(6,13,14,21) -117.9774 -DE/DX = 0.0002 ! ! D88 D(12,13,14,15) -0.4825 -DE/DX = 0.0015 ! ! D89 D(12,13,14,21) -176.2348 -DE/DX = 0.0017 ! ! D90 D(20,13,14,15) 175.3341 -DE/DX = -0.0003 ! ! D91 D(20,13,14,21) -0.4182 -DE/DX = -0.0002 ! ! D92 D(13,14,15,7) -88.6253 -DE/DX = -0.001 ! ! D93 D(13,14,15,10) 52.2528 -DE/DX = 0.0029 ! ! D94 D(13,14,15,22) -178.896 -DE/DX = 0.0004 ! ! D95 D(21,14,15,7) 87.2116 -DE/DX = -0.0012 ! ! D96 D(21,14,15,10) -131.9103 -DE/DX = 0.0027 ! ! D97 D(21,14,15,22) -3.0591 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449532 1.204456 0.203360 2 6 0 0.817822 0.047096 0.907985 3 6 0 -0.655149 0.329630 0.929865 4 6 0 -0.801593 1.660244 0.232100 5 8 0 0.442448 2.071952 -0.238935 6 1 0 1.314583 -0.211240 1.839923 7 1 0 -1.139024 0.340868 1.906511 8 8 0 -1.791607 2.308070 0.036861 9 8 0 2.605117 1.427846 -0.027214 10 6 0 -1.014491 -0.803923 -1.466100 11 6 0 0.505206 -1.126028 -1.553745 12 6 0 1.055502 -1.519482 -0.179773 13 6 0 0.200899 -2.504609 0.515406 14 6 0 -1.108574 -2.198369 0.597761 15 6 0 -1.515136 -0.904600 -0.012541 16 1 0 0.674854 -1.964071 -2.240108 17 1 0 1.071332 -0.280229 -1.957194 18 1 0 -1.233982 0.188304 -1.873577 19 1 0 -1.586885 -1.518169 -2.067490 20 1 0 0.632491 -3.384239 0.986528 21 1 0 -1.825306 -2.813485 1.135651 22 1 0 -2.574693 -0.664448 0.079997 23 1 0 2.127900 -1.707302 -0.164666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495004 0.000000 3 C 2.392240 1.499982 0.000000 4 C 2.296983 2.383605 1.509588 0.000000 5 O 1.400854 2.357196 2.367804 1.392484 0.000000 6 H 2.168120 1.087206 2.236200 3.250500 3.208619 7 H 3.216695 2.216438 1.089999 2.158302 3.178151 8 O 3.427925 3.560896 2.450147 1.199135 2.263364 9 O 1.199352 2.444483 3.570913 3.424460 2.266459 10 C 3.590556 3.117352 2.674831 3.000222 3.449530 11 C 3.067625 2.744825 3.103818 3.558129 3.458286 12 C 2.778829 1.921946 2.752606 3.705280 3.643863 13 C 3.926019 2.654413 2.989566 4.293164 4.644598 14 C 4.275357 2.974786 2.589723 3.888038 4.619672 15 C 3.644720 2.682495 1.775114 2.673466 3.569768 16 H 4.075565 3.738412 4.132639 4.628971 4.510897 17 H 2.648645 2.894937 3.418739 3.473657 2.980045 18 H 3.542242 3.459325 2.866062 2.605273 3.005096 19 H 4.667899 4.133536 3.642339 4.000889 4.511184 20 H 4.726206 3.437233 3.931164 5.298355 5.595345 21 H 5.266648 3.901394 3.360176 4.677461 5.558748 22 H 4.438739 3.563848 2.322739 2.927664 4.085674 23 H 3.012302 2.438196 3.618350 4.481040 4.138723 6 7 8 9 10 6 H 0.000000 7 H 2.515838 0.000000 8 O 4.387069 2.791297 0.000000 9 O 2.799694 4.351943 4.484427 0.000000 10 C 4.087254 3.563784 3.542217 4.489182 0.000000 11 C 3.606787 4.102273 4.427009 3.641730 1.555929 12 C 2.420288 3.553790 4.775261 3.333366 2.539987 13 C 2.873009 3.439085 5.230771 4.641003 2.880256 14 C 3.370955 2.856829 4.592291 5.227957 2.492560 15 C 3.452489 2.318493 3.224923 4.734660 1.540654 16 H 4.486461 5.079109 5.433159 4.486415 2.190644 17 H 3.805527 4.494402 4.344188 2.999140 2.205921 18 H 4.521604 3.784357 2.907599 4.436689 1.094864 19 H 5.039291 4.410134 4.371535 5.514945 1.095195 20 H 3.355809 4.226233 6.259433 5.298593 3.922495 21 H 4.138427 3.318907 5.238206 6.242579 3.385981 22 H 4.292924 2.531395 3.074240 5.587452 2.200931 23 H 2.630222 4.376936 5.614835 3.174237 3.519155 11 12 13 14 15 11 C 0.000000 12 C 1.531480 0.000000 13 C 2.504891 1.477869 0.000000 14 C 2.895373 2.397639 1.347325 0.000000 15 C 2.550710 2.648438 2.404898 1.487145 0.000000 16 H 1.096445 2.141853 2.847749 3.359913 3.298574 17 H 1.094827 2.166847 3.437917 3.867693 3.295653 18 H 2.203301 3.320729 3.875294 3.437942 2.176451 19 H 2.189647 3.247412 3.292505 2.791956 2.145794 20 H 3.401280 2.239757 1.087187 2.142133 3.429147 21 H 3.938483 3.421087 2.141405 1.086921 2.249087 22 H 3.516809 3.738566 3.358524 2.184147 1.090366 23 H 2.213720 1.088827 2.193520 3.361132 3.733522 16 17 18 19 20 16 H 0.000000 17 H 1.752872 0.000000 18 H 2.900124 2.353930 0.000000 19 H 2.311729 2.934413 1.753338 0.000000 20 H 3.525599 4.300344 4.942366 4.211279 0.000000 21 H 4.285797 4.936961 4.291370 3.463351 2.527600 22 H 4.198984 4.194194 2.518162 2.513226 4.301754 23 H 2.546514 2.523100 4.220895 4.178055 2.524601 21 22 23 21 H 0.000000 22 H 2.508853 0.000000 23 H 4.306078 4.823047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.488837 1.152445 -0.200974 2 6 0 0.255509 0.757850 -0.948125 3 6 0 0.228140 -0.741857 -0.939265 4 6 0 1.470273 -1.144382 -0.181680 5 8 0 2.110736 -0.002102 0.291625 6 1 0 0.143518 1.277267 -1.896640 7 1 0 0.178799 -1.238296 -1.908394 8 8 0 1.891000 -2.242229 0.054214 9 8 0 1.936697 2.241870 0.024906 10 6 0 -1.051615 -0.809057 1.408592 11 6 0 -1.055943 0.745910 1.463102 12 6 0 -1.270993 1.336147 0.066390 13 6 0 -2.382406 0.688214 -0.660961 14 6 0 -2.350350 -0.657705 -0.713491 15 6 0 -1.194445 -1.308978 -0.041682 16 1 0 -1.868009 1.099069 2.109647 17 1 0 -0.128503 1.134121 1.896452 18 1 0 -0.143579 -1.219511 1.862160 19 1 0 -1.892584 -1.209161 1.984909 20 1 0 -3.133946 1.281629 -1.175764 21 1 0 -3.077949 -1.243627 -1.269092 22 1 0 -1.174926 -2.397001 -0.110397 23 1 0 -1.232327 2.423669 0.029724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404236 0.8725672 0.6600617 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21314 -19.15597 -19.15482 -10.33215 -10.33105 Alpha occ. eigenvalues -- -10.23658 -10.23186 -10.23111 -10.23066 -10.20569 Alpha occ. eigenvalues -- -10.20525 -10.20490 -10.20392 -1.13154 -1.06739 Alpha occ. eigenvalues -- -1.02826 -0.87507 -0.80283 -0.76394 -0.76297 Alpha occ. eigenvalues -- -0.68902 -0.63119 -0.62494 -0.61585 -0.56444 Alpha occ. eigenvalues -- -0.53235 -0.51269 -0.50712 -0.48207 -0.46306 Alpha occ. eigenvalues -- -0.45709 -0.43620 -0.43451 -0.42891 -0.41782 Alpha occ. eigenvalues -- -0.41486 -0.40884 -0.39547 -0.37689 -0.37229 Alpha occ. eigenvalues -- -0.34230 -0.33882 -0.32445 -0.30191 -0.29253 Alpha occ. eigenvalues -- -0.27265 -0.26112 Alpha virt. eigenvalues -- -0.04692 -0.01878 0.00842 0.06262 0.08238 Alpha virt. eigenvalues -- 0.10277 0.10893 0.12260 0.12677 0.14774 Alpha virt. eigenvalues -- 0.15229 0.15528 0.16424 0.17532 0.18546 Alpha virt. eigenvalues -- 0.18984 0.19492 0.20994 0.22404 0.23471 Alpha virt. eigenvalues -- 0.24674 0.27376 0.31798 0.33364 0.34542 Alpha virt. eigenvalues -- 0.38244 0.39668 0.41327 0.45191 0.46974 Alpha virt. eigenvalues -- 0.50231 0.52322 0.52937 0.53883 0.55833 Alpha virt. eigenvalues -- 0.56305 0.58130 0.58793 0.60293 0.60892 Alpha virt. eigenvalues -- 0.61614 0.63274 0.63689 0.65653 0.68209 Alpha virt. eigenvalues -- 0.69173 0.70023 0.71965 0.75130 0.76489 Alpha virt. eigenvalues -- 0.77559 0.78256 0.80664 0.81263 0.82611 Alpha virt. eigenvalues -- 0.82847 0.83559 0.83863 0.85138 0.85911 Alpha virt. eigenvalues -- 0.86459 0.87507 0.89279 0.90373 0.93561 Alpha virt. eigenvalues -- 0.95558 0.96834 0.97754 1.00316 1.01475 Alpha virt. eigenvalues -- 1.03191 1.06858 1.07296 1.07892 1.11917 Alpha virt. eigenvalues -- 1.12916 1.16903 1.18496 1.21368 1.22604 Alpha virt. eigenvalues -- 1.28874 1.32070 1.35543 1.37720 1.39216 Alpha virt. eigenvalues -- 1.43686 1.46178 1.51229 1.52734 1.54082 Alpha virt. eigenvalues -- 1.55900 1.56844 1.59495 1.61995 1.64652 Alpha virt. eigenvalues -- 1.67244 1.70278 1.72098 1.73309 1.75102 Alpha virt. eigenvalues -- 1.76043 1.77101 1.80527 1.80859 1.81887 Alpha virt. eigenvalues -- 1.84796 1.85656 1.86287 1.87095 1.89406 Alpha virt. eigenvalues -- 1.95429 1.95864 1.98533 1.99188 1.99847 Alpha virt. eigenvalues -- 2.00401 2.01254 2.05456 2.08422 2.11135 Alpha virt. eigenvalues -- 2.15573 2.16222 2.17664 2.20038 2.25574 Alpha virt. eigenvalues -- 2.26793 2.28872 2.31741 2.33370 2.35358 Alpha virt. eigenvalues -- 2.37954 2.42335 2.42913 2.48089 2.48588 Alpha virt. eigenvalues -- 2.50902 2.54043 2.57985 2.59525 2.64645 Alpha virt. eigenvalues -- 2.65583 2.67050 2.68899 2.70146 2.71910 Alpha virt. eigenvalues -- 2.74234 2.76468 2.80853 2.83779 2.88033 Alpha virt. eigenvalues -- 2.96324 2.99118 3.01631 3.13758 3.22726 Alpha virt. eigenvalues -- 4.04916 4.07981 4.10886 4.22293 4.24220 Alpha virt. eigenvalues -- 4.31261 4.37905 4.41034 4.49761 4.56302 Alpha virt. eigenvalues -- 4.62652 4.83235 4.94959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.348640 0.300720 -0.036663 -0.015443 0.205309 -0.027806 2 C 0.300720 5.449336 0.248987 -0.038455 -0.094868 0.359905 3 C -0.036663 0.248987 5.425268 0.294430 -0.093761 -0.028758 4 C -0.015443 -0.038455 0.294430 4.361239 0.211321 0.003616 5 O 0.205309 -0.094868 -0.093761 0.211321 8.351888 0.002410 6 H -0.027806 0.359905 -0.028758 0.003616 0.002410 0.528622 7 H 0.003433 -0.030212 0.360067 -0.027820 0.002338 -0.004675 8 O 0.000062 0.003509 -0.075145 0.596146 -0.064734 -0.000032 9 O 0.602409 -0.073821 0.003417 0.000020 -0.064884 -0.000270 10 C 0.001430 -0.018519 -0.029796 -0.005718 0.001526 0.000109 11 C -0.005478 -0.022284 -0.016391 0.001123 0.001178 0.001947 12 C -0.011675 0.265872 -0.024859 0.000359 -0.000879 -0.014844 13 C 0.001948 -0.028273 -0.023276 0.000752 -0.000060 -0.002843 14 C 0.000838 -0.026603 -0.035160 0.002615 -0.000078 0.000198 15 C 0.000630 -0.027956 0.291692 -0.017401 -0.000975 0.001793 16 H 0.000128 0.003848 0.000120 -0.000051 0.000024 -0.000069 17 H 0.007906 -0.009668 0.002021 -0.000520 -0.000023 0.000155 18 H -0.000401 0.001808 -0.009512 0.009379 -0.000716 -0.000017 19 H -0.000047 0.000143 0.004448 0.000111 0.000023 0.000008 20 H -0.000062 0.002256 -0.000064 0.000007 0.000000 0.000436 21 H 0.000006 -0.000062 0.002470 -0.000073 0.000000 0.000005 22 H -0.000040 0.003587 -0.032017 -0.001197 0.000059 -0.000091 23 H -0.000560 -0.025908 0.002565 -0.000028 0.000037 -0.001182 7 8 9 10 11 12 1 C 0.003433 0.000062 0.602409 0.001430 -0.005478 -0.011675 2 C -0.030212 0.003509 -0.073821 -0.018519 -0.022284 0.265872 3 C 0.360067 -0.075145 0.003417 -0.029796 -0.016391 -0.024859 4 C -0.027820 0.596146 0.000020 -0.005718 0.001123 0.000359 5 O 0.002338 -0.064734 -0.064884 0.001526 0.001178 -0.000879 6 H -0.004675 -0.000032 -0.000270 0.000109 0.001947 -0.014844 7 H 0.535338 -0.000378 -0.000029 0.002816 0.000050 0.001987 8 O -0.000378 7.981341 -0.000031 -0.002969 0.000044 -0.000006 9 O -0.000029 -0.000031 7.975949 0.000032 -0.002078 -0.000425 10 C 0.002816 -0.002969 0.000032 5.086242 0.337712 -0.037710 11 C 0.000050 0.000044 -0.002078 0.337712 5.074759 0.375652 12 C 0.001987 -0.000006 -0.000425 -0.037710 0.375652 4.971297 13 C -0.000038 -0.000005 0.000095 -0.029490 -0.033680 0.404269 14 C -0.004151 0.000123 -0.000003 -0.033385 -0.029794 -0.041622 15 C -0.020120 0.000740 -0.000008 0.376190 -0.037613 -0.015373 16 H 0.000010 -0.000001 -0.000024 -0.031727 0.372770 -0.035284 17 H -0.000020 -0.000015 0.001992 -0.029992 0.366004 -0.032609 18 H 0.000161 0.002498 -0.000010 0.365187 -0.030365 0.001522 19 H -0.000094 -0.000017 -0.000001 0.372691 -0.031082 0.001063 20 H 0.000013 0.000000 0.000000 -0.000186 0.004068 -0.048070 21 H 0.000550 0.000000 0.000000 0.004037 -0.000147 0.005516 22 H -0.002128 0.003079 0.000001 -0.039101 0.005092 0.000230 23 H -0.000068 0.000000 0.002296 0.005080 -0.039942 0.367569 13 14 15 16 17 18 1 C 0.001948 0.000838 0.000630 0.000128 0.007906 -0.000401 2 C -0.028273 -0.026603 -0.027956 0.003848 -0.009668 0.001808 3 C -0.023276 -0.035160 0.291692 0.000120 0.002021 -0.009512 4 C 0.000752 0.002615 -0.017401 -0.000051 -0.000520 0.009379 5 O -0.000060 -0.000078 -0.000975 0.000024 -0.000023 -0.000716 6 H -0.002843 0.000198 0.001793 -0.000069 0.000155 -0.000017 7 H -0.000038 -0.004151 -0.020120 0.000010 -0.000020 0.000161 8 O -0.000005 0.000123 0.000740 -0.000001 -0.000015 0.002498 9 O 0.000095 -0.000003 -0.000008 -0.000024 0.001992 -0.000010 10 C -0.029490 -0.033385 0.376190 -0.031727 -0.029992 0.365187 11 C -0.033680 -0.029794 -0.037613 0.372770 0.366004 -0.030365 12 C 0.404269 -0.041622 -0.015373 -0.035284 -0.032609 0.001522 13 C 4.908764 0.642860 -0.041698 -0.004641 0.004425 0.000765 14 C 0.642860 4.928557 0.399536 0.002200 0.000734 0.004535 15 C -0.041698 0.399536 4.961186 0.001685 0.000983 -0.032558 16 H -0.004641 0.002200 0.001685 0.575863 -0.034860 0.003733 17 H 0.004425 0.000734 0.000983 -0.034860 0.557996 -0.007883 18 H 0.000765 0.004535 -0.032558 0.003733 -0.007883 0.555990 19 H 0.002532 -0.004654 -0.033746 -0.010412 0.003989 -0.033668 20 H 0.369943 -0.045594 0.005526 0.000219 -0.000161 0.000015 21 H -0.045277 0.370136 -0.047063 0.000000 0.000014 -0.000164 22 H 0.006370 -0.034275 0.368360 -0.000124 -0.000132 -0.001029 23 H -0.035269 0.006351 0.000125 -0.001990 -0.001074 -0.000122 19 20 21 22 23 1 C -0.000047 -0.000062 0.000006 -0.000040 -0.000560 2 C 0.000143 0.002256 -0.000062 0.003587 -0.025908 3 C 0.004448 -0.000064 0.002470 -0.032017 0.002565 4 C 0.000111 0.000007 -0.000073 -0.001197 -0.000028 5 O 0.000023 0.000000 0.000000 0.000059 0.000037 6 H 0.000008 0.000436 0.000005 -0.000091 -0.001182 7 H -0.000094 0.000013 0.000550 -0.002128 -0.000068 8 O -0.000017 0.000000 0.000000 0.003079 0.000000 9 O -0.000001 0.000000 0.000000 0.000001 0.002296 10 C 0.372691 -0.000186 0.004037 -0.039101 0.005080 11 C -0.031082 0.004068 -0.000147 0.005092 -0.039942 12 C 0.001063 -0.048070 0.005516 0.000230 0.367569 13 C 0.002532 0.369943 -0.045277 0.006370 -0.035269 14 C -0.004654 -0.045594 0.370136 -0.034275 0.006351 15 C -0.033746 0.005526 -0.047063 0.368360 0.000125 16 H -0.010412 0.000219 0.000000 -0.000124 -0.001990 17 H 0.003989 -0.000161 0.000014 -0.000132 -0.001074 18 H -0.033668 0.000015 -0.000164 -0.001029 -0.000122 19 H 0.573788 -0.000008 0.000270 -0.002485 -0.000136 20 H -0.000008 0.581119 -0.006847 -0.000117 -0.005378 21 H 0.000270 -0.006847 0.579800 -0.005609 -0.000123 22 H -0.002485 -0.000117 -0.005609 0.575853 -0.000009 23 H -0.000136 -0.005378 -0.000123 -0.000009 0.570198 Mulliken atomic charges: 1 1 C 0.624715 2 C -0.243344 3 C -0.230080 4 C 0.625590 5 O -0.455135 6 H 0.181382 7 H 0.182970 8 O -0.444212 9 O -0.444626 10 C -0.294458 11 C -0.291544 12 C -0.131979 13 C -0.098173 14 C -0.103364 15 C -0.133934 16 H 0.158583 17 H 0.170738 18 H 0.170852 19 H 0.157286 20 H 0.142886 21 H 0.142559 22 H 0.155722 23 H 0.157566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624715 2 C -0.061962 3 C -0.047110 4 C 0.625590 5 O -0.455135 8 O -0.444212 9 O -0.444626 10 C 0.033679 11 C 0.037777 12 C 0.025587 13 C 0.044714 14 C 0.039195 15 C 0.021788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1878.3166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0149 Y= 0.0198 Z= -1.4826 Tot= 5.2295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.0699 YY= -82.3853 ZZ= -69.5306 XY= -0.3455 XZ= -2.1199 YZ= 0.2646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4080 YY= -4.7233 ZZ= 8.1313 XY= -0.3455 XZ= -2.1199 YZ= 0.2646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0759 YYY= 0.5013 ZZZ= -0.0074 XYY= -27.3881 XXY= -0.1572 XXZ= -9.5827 XZZ= 6.2374 YZZ= -0.0920 YYZ= -3.1322 XYZ= -0.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.8332 YYYY= -843.4501 ZZZZ= -383.2133 XXXY= -2.9367 XXXZ= 7.9325 YYYX= -1.7741 YYYZ= 0.8763 ZZZX= -2.9516 ZZZY= 0.1050 XXYY= -370.4277 XXZZ= -254.1347 YYZZ= -185.5770 XXYZ= 0.5403 YYXZ= 1.4426 ZZXY= 0.3961 N-N= 8.211464771410D+02 E-N=-3.069427615408D+03 KE= 6.068799975066D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\01-Nov- 2012\0\\# opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,1.4495319406,1.2044558066,0.2033599214\C,0. 8178216536,0.0470956187,0.9079850434\C,-0.6551491133,0.3296300094,0.92 98653508\C,-0.8015926205,1.660244451,0.2321003307\O,0.4424475726,2.071 9517713,-0.2389347252\H,1.3145825649,-0.2112402802,1.8399232589\H,-1.1 390236792,0.3408675654,1.9065109224\O,-1.7916068391,2.3080703714,0.036 8614613\O,2.6051173999,1.427845976,-0.0272143297\C,-1.0144914776,-0.80 39227356,-1.4661000352\C,0.5052061114,-1.1260278852,-1.5537451202\C,1. 055501666,-1.5194823637,-0.1797732497\C,0.2008986584,-2.5046093543,0.5 15406055\C,-1.1085743633,-2.1983688482,0.5977614209\C,-1.5151355861,-0 .9045995992,-0.0125413103\H,0.6748541068,-1.9640714092,-2.2401084838\H ,1.07133164,-0.2802291161,-1.9571944995\H,-1.2339820455,0.1883037551,- 1.8735772915\H,-1.5868852501,-1.5181694723,-2.0674900543\H,0.632490989 3,-3.3842386363,0.9865278712\H,-1.8253060296,-2.813484747,1.135651073\ H,-2.5746925452,-0.6644479876,0.0799967668\H,2.1279002758,-1.707302269 8,-0.1646659763\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.7218415\RM SD=9.873e-09\RMSF=1.022e-02\Dipole=-0.3929702,-1.9560788,0.5023294\Qua drupole=-3.5690262,-2.5946764,6.1637026,-0.0286793,0.2514107,1.2014758 \PG=C01 [X(C10H10O3)]\\@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 5 hours 8 minutes 35.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 16:57:47 2012.