Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65238/Gau-26215.inp -scrdir=/home/scan-user-1/run/65238/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26216. 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 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861420.cx1b/rwf --------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/14=-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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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 1.48884 1.15245 -0.20097 C 0.25551 0.75785 -0.94813 C 0.22814 -0.74186 -0.93927 C 1.47027 -1.14438 -0.18168 O 2.11074 -0.0021 0.29163 H 0.14352 1.27727 -1.89664 H 0.1788 -1.2383 -1.90839 O 1.891 -2.24223 0.05421 O 1.9367 2.24187 0.02491 C -1.05161 -0.80906 1.40859 C -1.05594 0.74591 1.4631 C -1.27099 1.33615 0.06639 C -2.38241 0.68821 -0.66096 C -2.35035 -0.65771 -0.71349 C -1.19444 -1.30898 -0.04168 H -1.86801 1.09907 2.10965 H -0.1285 1.13412 1.89645 H -0.14358 -1.21951 1.86216 H -1.89258 -1.20916 1.98491 H -3.13395 1.28163 -1.17576 H -3.07795 -1.24363 -1.26909 H -1.17493 -2.397 -0.1104 H -1.23233 2.42367 0.02972 The following ModRedundant input section has been read: B 2 12 D B 3 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.495 estimate D2E/DX2 ! ! R2 R(1,5) 1.4009 estimate D2E/DX2 ! ! R3 R(1,9) 1.1994 estimate D2E/DX2 ! ! R4 R(2,3) 1.5 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(2,12) 1.9219 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.5096 estimate D2E/DX2 ! ! R8 R(3,7) 1.09 estimate D2E/DX2 ! ! R9 R(3,15) 1.7751 calc D2E/DXDY, step= 0.0026 ! ! R10 R(4,5) 1.3925 estimate D2E/DX2 ! ! R11 R(4,8) 1.1991 estimate D2E/DX2 ! ! R12 R(10,11) 1.5559 estimate D2E/DX2 ! ! R13 R(10,15) 1.5407 estimate D2E/DX2 ! ! R14 R(10,18) 1.0949 estimate D2E/DX2 ! ! R15 R(10,19) 1.0952 estimate D2E/DX2 ! ! R16 R(11,12) 1.5315 estimate D2E/DX2 ! ! R17 R(11,16) 1.0964 estimate D2E/DX2 ! ! R18 R(11,17) 1.0948 estimate D2E/DX2 ! ! R19 R(12,13) 1.4779 estimate D2E/DX2 ! ! R20 R(12,23) 1.0888 estimate D2E/DX2 ! ! R21 R(13,14) 1.3473 estimate D2E/DX2 ! ! R22 R(13,20) 1.0872 estimate D2E/DX2 ! ! R23 R(14,15) 1.4871 estimate D2E/DX2 ! ! R24 R(14,21) 1.0869 estimate D2E/DX2 ! ! R25 R(15,22) 1.0904 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9318 estimate D2E/DX2 ! ! A2 A(2,1,9) 129.936 estimate D2E/DX2 ! ! A3 A(5,1,9) 121.1065 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.0213 estimate D2E/DX2 ! ! A5 A(1,2,6) 113.2591 estimate D2E/DX2 ! ! A6 A(1,2,12) 108.1801 estimate D2E/DX2 ! ! A7 A(3,2,6) 118.7468 estimate D2E/DX2 ! ! A8 A(3,2,12) 106.4528 estimate D2E/DX2 ! ! A9 A(6,2,12) 103.589 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.7468 estimate D2E/DX2 ! ! A11 A(2,3,7) 116.804 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.6963 estimate D2E/DX2 ! ! A13 A(4,3,7) 111.2232 estimate D2E/DX2 ! ! A14 A(4,3,15) 108.6914 estimate D2E/DX2 ! ! A15 A(7,3,15) 105.5329 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.2869 estimate D2E/DX2 ! ! A17 A(3,4,8) 129.1641 estimate D2E/DX2 ! ! A18 A(5,4,8) 121.5194 estimate D2E/DX2 ! ! A19 A(1,5,4) 110.6325 estimate D2E/DX2 ! ! A20 A(11,10,15) 110.9165 estimate D2E/DX2 ! ! A21 A(11,10,18) 111.2509 estimate D2E/DX2 ! ! A22 A(11,10,19) 110.1531 estimate D2E/DX2 ! ! A23 A(15,10,18) 110.1945 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.7956 estimate D2E/DX2 ! ! A25 A(18,10,19) 106.3728 estimate D2E/DX2 ! ! A26 A(10,11,12) 110.708 estimate D2E/DX2 ! ! A27 A(10,11,16) 110.1582 estimate D2E/DX2 ! ! A28 A(10,11,17) 111.4616 estimate D2E/DX2 ! ! A29 A(12,11,16) 108.038 estimate D2E/DX2 ! ! A30 A(12,11,17) 110.0767 estimate D2E/DX2 ! ! A31 A(16,11,17) 106.2475 estimate D2E/DX2 ! ! A32 A(2,12,11) 104.7093 estimate D2E/DX2 ! ! A33 A(2,12,13) 101.8643 estimate D2E/DX2 ! ! A34 A(2,12,23) 104.7469 estimate D2E/DX2 ! ! A35 A(11,12,13) 112.6738 estimate D2E/DX2 ! ! A36 A(11,12,23) 114.2467 estimate D2E/DX2 ! ! A37 A(13,12,23) 116.6174 estimate D2E/DX2 ! ! A38 A(12,13,14) 116.0568 estimate D2E/DX2 ! ! A39 A(12,13,20) 120.9043 estimate D2E/DX2 ! ! A40 A(14,13,20) 122.9046 estimate D2E/DX2 ! ! A41 A(13,14,15) 115.9992 estimate D2E/DX2 ! ! A42 A(13,14,21) 122.8544 estimate D2E/DX2 ! ! A43 A(15,14,21) 121.0077 estimate D2E/DX2 ! ! A44 A(3,15,10) 107.3388 estimate D2E/DX2 ! ! A45 A(3,15,14) 104.7479 estimate D2E/DX2 ! ! A46 A(3,15,22) 105.8182 estimate D2E/DX2 ! ! A47 A(10,15,14) 110.8055 estimate D2E/DX2 ! ! A48 A(10,15,22) 112.4237 estimate D2E/DX2 ! ! A49 A(14,15,22) 114.9887 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -3.4238 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -135.3414 estimate D2E/DX2 ! ! D3 D(5,1,2,12) 110.4331 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 178.4429 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 46.5253 estimate D2E/DX2 ! ! D6 D(9,1,2,12) -67.7002 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 6.1451 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -175.5265 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.2863 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -123.8166 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 116.2143 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 128.4778 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 4.9475 estimate D2E/DX2 ! ! D14 D(6,2,3,15) -115.0216 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -115.3276 estimate D2E/DX2 ! ! D16 D(12,2,3,7) 121.142 estimate D2E/DX2 ! ! D17 D(12,2,3,15) 1.173 estimate D2E/DX2 ! ! D18 D(1,2,12,11) -53.3044 estimate D2E/DX2 ! ! D19 D(1,2,12,13) -170.8462 estimate D2E/DX2 ! ! D20 D(1,2,12,23) 67.2358 estimate D2E/DX2 ! ! D21 D(3,2,12,11) 60.2663 estimate D2E/DX2 ! ! D22 D(3,2,12,13) -57.2755 estimate D2E/DX2 ! ! D23 D(3,2,12,23) -179.1934 estimate D2E/DX2 ! ! D24 D(6,2,12,11) -173.768 estimate D2E/DX2 ! ! D25 D(6,2,12,13) 68.6902 estimate D2E/DX2 ! ! D26 D(6,2,12,23) -53.2277 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 3.9404 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -178.0486 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 130.9855 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -51.0035 estimate D2E/DX2 ! ! D31 D(15,3,4,5) -113.2514 estimate D2E/DX2 ! ! D32 D(15,3,4,8) 64.7596 estimate D2E/DX2 ! ! D33 D(2,3,15,10) -62.0662 estimate D2E/DX2 ! ! D34 D(2,3,15,14) 55.7714 estimate D2E/DX2 ! ! D35 D(2,3,15,22) 177.6825 estimate D2E/DX2 ! ! D36 D(4,3,15,10) 51.9207 estimate D2E/DX2 ! ! D37 D(4,3,15,14) 169.7584 estimate D2E/DX2 ! ! D38 D(4,3,15,22) -68.3305 estimate D2E/DX2 ! ! D39 D(7,3,15,10) 171.3058 estimate D2E/DX2 ! ! D40 D(7,3,15,14) -70.8565 estimate D2E/DX2 ! ! D41 D(7,3,15,22) 51.0546 estimate D2E/DX2 ! ! D42 D(3,4,5,1) -6.3533 estimate D2E/DX2 ! ! D43 D(8,4,5,1) 175.4557 estimate D2E/DX2 ! ! D44 D(15,10,11,12) 2.8158 estimate D2E/DX2 ! ! D45 D(15,10,11,16) 122.249 estimate D2E/DX2 ! ! D46 D(15,10,11,17) -120.0685 estimate D2E/DX2 ! ! D47 D(18,10,11,12) 125.8512 estimate D2E/DX2 ! ! D48 D(18,10,11,16) -114.7156 estimate D2E/DX2 ! ! D49 D(18,10,11,17) 2.9668 estimate D2E/DX2 ! ! D50 D(19,10,11,12) -116.4449 estimate D2E/DX2 ! ! D51 D(19,10,11,16) 2.9883 estimate D2E/DX2 ! ! D52 D(19,10,11,17) 120.6707 estimate D2E/DX2 ! ! D53 D(11,10,15,3) 62.9326 estimate D2E/DX2 ! ! D54 D(11,10,15,14) -50.8909 estimate D2E/DX2 ! ! D55 D(11,10,15,22) 178.8932 estimate D2E/DX2 ! ! D56 D(18,10,15,3) -60.7104 estimate D2E/DX2 ! ! D57 D(18,10,15,14) -174.5338 estimate D2E/DX2 ! ! D58 D(18,10,15,22) 55.2503 estimate D2E/DX2 ! ! D59 D(19,10,15,3) -176.4006 estimate D2E/DX2 ! ! D60 D(19,10,15,14) 69.776 estimate D2E/DX2 ! ! D61 D(19,10,15,22) -60.44 estimate D2E/DX2 ! ! D62 D(10,11,12,2) -62.968 estimate D2E/DX2 ! ! D63 D(10,11,12,13) 46.9112 estimate D2E/DX2 ! ! D64 D(10,11,12,23) -176.9767 estimate D2E/DX2 ! ! D65 D(16,11,12,2) 176.3306 estimate D2E/DX2 ! ! D66 D(16,11,12,13) -73.7902 estimate D2E/DX2 ! ! D67 D(16,11,12,23) 62.3219 estimate D2E/DX2 ! ! D68 D(17,11,12,2) 60.7165 estimate D2E/DX2 ! ! D69 D(17,11,12,13) 170.5956 estimate D2E/DX2 ! ! D70 D(17,11,12,23) -53.2922 estimate D2E/DX2 ! ! D71 D(2,12,13,14) 60.6914 estimate D2E/DX2 ! ! D72 D(2,12,13,20) -115.2154 estimate D2E/DX2 ! ! D73 D(11,12,13,14) -50.9599 estimate D2E/DX2 ! ! D74 D(11,12,13,20) 133.1334 estimate D2E/DX2 ! ! D75 D(23,12,13,14) 174.0336 estimate D2E/DX2 ! ! D76 D(23,12,13,20) -1.8731 estimate D2E/DX2 ! ! D77 D(12,13,14,15) -0.4825 estimate D2E/DX2 ! ! D78 D(12,13,14,21) -176.2347 estimate D2E/DX2 ! ! D79 D(20,13,14,15) 175.3341 estimate D2E/DX2 ! ! D80 D(20,13,14,21) -0.4181 estimate D2E/DX2 ! ! D81 D(13,14,15,3) -63.1954 estimate D2E/DX2 ! ! D82 D(13,14,15,10) 52.2528 estimate D2E/DX2 ! ! D83 D(13,14,15,22) -178.8961 estimate D2E/DX2 ! ! D84 D(21,14,15,3) 112.6415 estimate D2E/DX2 ! ! D85 D(21,14,15,10) -131.9103 estimate D2E/DX2 ! ! D86 D(21,14,15,22) -3.0592 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495004 0.000000 3 C 2.392240 1.499983 0.000000 4 C 2.296983 2.383606 1.509588 0.000000 5 O 1.400854 2.357196 2.367804 1.392485 0.000000 6 H 2.168121 1.087206 2.236200 3.250500 3.208619 7 H 3.216695 2.216439 1.089999 2.158302 3.178150 8 O 3.427925 3.560897 2.450147 1.199135 2.263364 9 O 1.199353 2.444483 3.570913 3.424461 2.266460 10 C 3.590556 3.117352 2.674831 3.000221 3.449530 11 C 3.067625 2.744825 3.103818 3.558129 3.458285 12 C 2.778829 1.921946 2.752606 3.705280 3.643862 13 C 3.926018 2.654413 2.989566 4.293164 4.644597 14 C 4.275357 2.974786 2.589723 3.888038 4.619671 15 C 3.644719 2.682496 1.775114 2.673465 3.569767 16 H 4.075565 3.738413 4.132640 4.628972 4.510897 17 H 2.648645 2.894938 3.418739 3.473657 2.980044 18 H 3.542242 3.459325 2.866062 2.605272 3.005096 19 H 4.667898 4.133537 3.642339 4.000889 4.511183 20 H 4.726206 3.437233 3.931164 5.298355 5.595345 21 H 5.266647 3.901394 3.360176 4.677461 5.558748 22 H 4.438739 3.563849 2.322739 2.927663 4.085675 23 H 3.012302 2.438196 3.618350 4.481041 4.138723 6 7 8 9 10 6 H 0.000000 7 H 2.515838 0.000000 8 O 4.387069 2.791298 0.000000 9 O 2.799694 4.351943 4.484428 0.000000 10 C 4.087254 3.563785 3.542217 4.489182 0.000000 11 C 3.606787 4.102273 4.427010 3.641730 1.555928 12 C 2.420288 3.553790 4.775262 3.333366 2.539987 13 C 2.873009 3.439084 5.230771 4.641003 2.880256 14 C 3.370955 2.856829 4.592291 5.227957 2.492560 15 C 3.452489 2.318493 3.224922 4.734660 1.540654 16 H 4.486461 5.079109 5.433160 4.486416 2.190644 17 H 3.805527 4.494402 4.344188 2.999140 2.205920 18 H 4.521604 3.784357 2.907599 4.436689 1.094863 19 H 5.039291 4.410134 4.371535 5.514945 1.095196 20 H 3.355809 4.226233 6.259433 5.298593 3.922495 21 H 4.138426 3.318907 5.238206 6.242579 3.385982 22 H 4.292925 2.531395 3.074240 5.587453 2.200931 23 H 2.630222 4.376936 5.614835 3.174238 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 2.895372 2.397639 1.347325 0.000000 15 C 2.550710 2.648438 2.404898 1.487145 0.000000 16 H 1.096446 2.141853 2.847749 3.359913 3.298575 17 H 1.094826 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 3.292504 2.791956 2.145794 20 H 3.401280 2.239757 1.087187 2.142133 3.429147 21 H 3.938483 3.421087 2.141404 1.086921 2.249087 22 H 3.516809 3.738566 3.358524 2.184146 1.090365 23 H 2.213721 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 4.291369 3.463351 2.527600 22 H 4.198984 4.194194 2.518162 2.513226 4.301754 23 H 2.546515 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 4.823048 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 1.488837 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): 1.2404233 0.8725673 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 821.1464463326 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=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) = -612.721841472 A.U. after 14 cycles Convg = 0.9856D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -0.56445 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 0.06261 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 0.39667 0.41326 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 0.76488 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 2.20037 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 2.83778 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 4.83234 4.94959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.348641 0.300719 -0.036663 -0.015443 0.205309 -0.027806 2 C 0.300719 5.449337 0.248987 -0.038455 -0.094867 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 -0.094867 -0.093761 0.211321 8.351887 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 0.596145 -0.064734 -0.000032 9 O 0.602408 -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 0.602408 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 0.596145 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 7.981342 -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 4.971298 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 4.928556 0.399536 0.002200 0.000734 0.004535 15 C -0.041698 0.399536 4.961187 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 0.557995 -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 0.579799 -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 0.624714 2 C -0.243344 3 C -0.230080 4 C 0.625591 5 O -0.455135 6 H 0.181382 7 H 0.182970 8 O -0.444213 9 O -0.444626 10 C -0.294458 11 C -0.291544 12 C -0.131980 13 C -0.098173 14 C -0.103364 15 C -0.133935 16 H 0.158583 17 H 0.170738 18 H 0.170852 19 H 0.157286 20 H 0.142887 21 H 0.142560 22 H 0.155723 23 H 0.157567 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624714 2 C -0.061962 3 C -0.047110 4 C 0.625591 5 O -0.455135 8 O -0.444213 9 O -0.444626 10 C 0.033679 11 C 0.037777 12 C 0.025587 13 C 0.044713 14 C 0.039196 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= -0.0075 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= -1241.8329 YYYY= -843.4501 ZZZZ= -383.2132 XXXY= -2.9368 XXXZ= 7.9326 YYYX= -1.7741 YYYZ= 0.8763 ZZZX= -2.9515 ZZZY= 0.1050 XXYY= -370.4277 XXZZ= -254.1346 YYZZ= -185.5770 XXYZ= 0.5403 YYXZ= 1.4426 ZZXY= 0.3961 N-N= 8.211464463326D+02 E-N=-3.069427566788D+03 KE= 6.068799982750D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009365 -0.000006663 0.000038485 2 6 -0.036980847 0.014038597 0.024554503 3 6 -0.030327019 -0.012117250 0.019164924 4 6 -0.000015360 -0.000009768 0.000010805 5 8 -0.000008530 0.000020458 -0.000000045 6 1 -0.000006327 0.000000236 -0.000003262 7 1 0.000000399 -0.000003781 -0.000005953 8 8 0.000012037 -0.000004494 0.000006772 9 8 -0.000005402 0.000006511 -0.000005426 10 6 0.000015339 -0.000013602 0.000018006 11 6 -0.000004433 0.000009355 -0.000010311 12 6 0.036972376 -0.014000981 -0.024574192 13 6 0.000004383 0.000005280 0.000000715 14 6 0.000029298 -0.000040557 0.000008844 15 6 0.030321850 0.012147906 -0.019178287 16 1 -0.000007827 0.000000280 -0.000007724 17 1 -0.000007373 0.000002478 0.000003906 18 1 -0.000009996 -0.000009445 0.000003762 19 1 -0.000001579 -0.000007878 -0.000005786 20 1 0.000000848 -0.000007955 -0.000007716 21 1 0.000005402 -0.000005166 -0.000006501 22 1 0.000004906 -0.000002662 0.000002487 23 1 -0.000001511 -0.000000901 -0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.036980847 RMS 0.010217287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044282818 RMS 0.004676047 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059693 RMS(Int)= 0.00015056 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487834 1.152641 -0.200368 2 6 0 0.254515 0.758004 -0.947555 3 6 0 0.227683 -0.741819 -0.939027 4 6 0 1.469876 -1.144211 -0.181516 5 8 0 2.110025 -0.001856 0.292008 6 1 0 0.142358 1.277513 -1.896000 7 1 0 0.178469 -1.238106 -1.908240 8 8 0 1.890856 -2.242001 0.054193 9 8 0 1.935522 2.242108 0.025650 10 6 0 -1.051359 -0.809176 1.408525 11 6 0 -1.055216 0.745748 1.462682 12 6 0 -1.270076 1.335800 0.065836 13 6 0 -2.381803 0.688073 -0.661288 14 6 0 -2.350229 -0.657800 -0.713614 15 6 0 -1.194563 -1.309107 -0.041631 16 1 0 -1.867144 1.099223 2.109229 17 1 0 -0.127645 1.133828 1.895869 18 1 0 -0.143355 -1.219708 1.862085 19 1 0 -1.892331 -1.209091 1.984969 20 1 0 -3.133173 1.281665 -1.176133 21 1 0 -3.077953 -1.243606 -1.269174 22 1 0 -1.175245 -2.397141 -0.110228 23 1 0 -1.231111 2.423305 0.028983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495026 0.000000 3 C 2.392191 1.500087 0.000000 4 C 2.297000 2.383766 1.509565 0.000000 5 O 1.400864 2.357291 2.367742 1.392477 0.000000 6 H 2.168194 1.087206 2.236242 3.250617 3.208718 7 H 3.216666 2.216564 1.089999 2.158269 3.178099 8 O 3.427948 3.561059 2.450138 1.199135 2.263370 9 O 1.199353 2.444480 3.570874 3.424457 2.266445 10 C 3.589536 3.116484 2.674227 2.999518 3.448583 11 C 3.065682 2.743135 3.102724 3.556884 3.456608 12 C 2.776775 1.919684 2.751278 3.703914 3.642191 13 C 3.924584 2.652736 2.988502 4.292188 4.643413 14 C 4.274558 2.973873 2.589112 3.887535 4.619026 15 C 3.644264 2.682065 1.774801 2.673199 3.569387 16 H 4.073447 3.736548 4.131537 4.627765 4.509161 17 H 2.646570 2.893501 3.417740 3.472328 2.978139 18 H 3.541544 3.458861 2.865707 2.604710 3.004334 19 H 4.666797 4.132566 3.641779 4.000288 4.510253 20 H 4.724666 3.435535 3.930148 5.297377 5.594103 21 H 5.266000 3.900669 3.359764 4.677138 5.558268 22 H 4.438589 3.563744 2.322758 2.927726 4.085607 23 H 3.009958 2.435967 3.617061 4.479599 4.136879 6 7 8 9 10 6 H 0.000000 7 H 2.515908 0.000000 8 O 4.387194 2.791275 0.000000 9 O 2.799754 4.351904 4.484423 0.000000 10 C 4.086455 3.563340 3.541728 4.488222 0.000000 11 C 3.605233 4.101314 4.426040 3.639873 1.555871 12 C 2.418092 3.552500 4.774127 3.331497 2.539994 13 C 2.871122 3.438030 5.229996 4.639634 2.880270 14 C 3.369935 2.856257 4.591952 5.227203 2.492679 15 C 3.452049 2.318294 3.224793 4.734247 1.540581 16 H 4.484612 5.078159 5.432266 4.484167 2.190542 17 H 3.804184 4.493442 4.343080 2.997109 2.205905 18 H 4.521166 3.784080 2.907159 4.436034 1.094863 19 H 5.038361 4.409777 4.371191 5.513816 1.095196 20 H 3.353704 4.225187 6.258658 5.297019 3.922502 21 H 4.137554 3.318541 5.238049 6.241931 3.386131 22 H 4.292801 2.531551 3.074424 5.587304 2.200816 23 H 2.627702 4.375578 5.613590 3.171814 3.519144 11 12 13 14 15 11 C 0.000000 12 C 1.531505 0.000000 13 C 2.504877 1.477902 0.000000 14 C 2.895388 2.397648 1.347260 0.000000 15 C 2.550452 2.648166 2.404628 1.487052 0.000000 16 H 1.096446 2.141942 2.847750 3.359902 3.298274 17 H 1.094826 2.166786 3.437873 3.867714 3.295474 18 H 2.203187 3.320637 3.875266 3.438060 2.176503 19 H 2.189735 3.247575 3.292641 2.792121 2.145691 20 H 3.401244 2.239765 1.087187 2.142067 3.428907 21 H 3.938532 3.421112 2.141386 1.086921 2.249068 22 H 3.516561 3.738293 3.358272 2.184026 1.090365 23 H 2.213737 1.088827 2.193535 3.361114 3.733258 16 17 18 19 20 16 H 0.000000 17 H 1.752876 0.000000 18 H 2.899994 2.353832 0.000000 19 H 2.311793 2.934506 1.753320 0.000000 20 H 3.525581 4.300261 4.942333 4.211428 0.000000 21 H 4.285851 4.937004 4.291529 3.463573 2.527589 22 H 4.198722 4.193999 2.518166 2.513070 4.301541 23 H 2.546597 2.523023 4.220784 4.178204 2.524577 21 22 23 21 H 0.000000 22 H 2.508803 0.000000 23 H 4.306074 4.822779 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 1.488139 1.152338 -0.201024 2 6 0 0.254493 0.757885 -0.947768 3 6 0 0.227398 -0.741933 -0.939161 4 6 0 1.469780 -1.144510 -0.182057 5 8 0 2.110294 -0.002246 0.291192 6 1 0 0.142102 1.277369 -1.896199 7 1 0 0.177762 -1.238257 -1.908333 8 8 0 1.890647 -2.242364 0.053557 9 8 0 1.936098 2.241736 0.024790 10 6 0 -1.050849 -0.808953 1.408835 11 6 0 -1.054411 0.745973 1.462921 12 6 0 -1.269647 1.335998 0.066121 13 6 0 -2.381738 0.688434 -0.660590 14 6 0 -2.350422 -0.657447 -0.712864 15 6 0 -1.194640 -1.308927 -0.041249 16 1 0 -1.866053 1.099622 2.109730 17 1 0 -0.126622 1.133910 1.895769 18 1 0 -0.142761 -1.219626 1.862101 19 1 0 -1.891693 -1.208692 1.985586 20 1 0 -3.133181 1.282136 -1.175205 21 1 0 -3.078440 -1.243150 -1.268147 22 1 0 -1.175539 -2.396967 -0.109801 23 1 0 -1.230501 2.423495 0.029204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405480 0.8730499 0.6603127 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 821.2570434117 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) = -612.722062363 A.U. after 9 cycles Convg = 0.8264D-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 0.000117327 0.000005977 0.000016004 2 6 -0.037010555 0.014044853 0.024561518 3 6 -0.030326737 -0.012184537 0.019151263 4 6 -0.000012319 -0.000012269 -0.000010841 5 8 -0.000009219 0.000051872 -0.000003855 6 1 0.000059925 -0.000020706 -0.000033201 7 1 0.000009908 0.000007494 -0.000012589 8 8 0.000012837 0.000003660 0.000006632 9 8 -0.000025182 -0.000005307 -0.000001778 10 6 -0.000019363 -0.000009538 0.000039618 11 6 -0.000079540 0.000053414 0.000071004 12 6 0.037073087 -0.014024079 -0.024591514 13 6 -0.000116733 0.000032867 -0.000033090 14 6 -0.000032428 -0.000004027 0.000005902 15 6 0.030420216 0.012082307 -0.019188854 16 1 -0.000000343 0.000005100 -0.000007698 17 1 -0.000013382 -0.000003177 0.000015601 18 1 -0.000013222 -0.000024935 -0.000010558 19 1 -0.000004916 0.000011475 0.000007809 20 1 -0.000006135 -0.000007911 -0.000002759 21 1 0.000001773 -0.000005978 0.000004879 22 1 0.000021407 -0.000005722 -0.000008565 23 1 -0.000046406 0.000009169 0.000025073 ------------------------------------------------------------------- Cartesian Forces: Max 0.037073087 RMS 0.010229773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044154024 RMS 0.004666205 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059279 RMS(Int)= 0.00014998 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488438 1.152246 -0.200826 2 6 0 0.255045 0.757782 -0.947893 3 6 0 0.227146 -0.742031 -0.938712 4 6 0 1.469282 -1.144592 -0.181106 5 8 0 2.110030 -0.002368 0.291980 6 1 0 0.143175 1.277067 -1.896494 7 1 0 0.177641 -1.238566 -1.907783 8 8 0 1.889847 -2.242474 0.054916 9 8 0 1.936547 2.241607 0.024871 10 6 0 -1.050893 -0.808872 1.408187 11 6 0 -1.055695 0.746029 1.463035 12 6 0 -1.271105 1.336271 0.066450 13 6 0 -2.382281 0.688309 -0.661062 14 6 0 -2.349738 -0.657540 -0.713795 15 6 0 -1.193520 -1.308593 -0.042213 16 1 0 -1.867766 1.098990 2.109682 17 1 0 -0.128294 1.134331 1.896386 18 1 0 -0.142726 -1.219195 1.861611 19 1 0 -1.891728 -1.209288 1.984482 20 1 0 -3.133953 1.281593 -1.175823 21 1 0 -3.077167 -1.243626 -1.269445 22 1 0 -1.173701 -2.396599 -0.111108 23 1 0 -1.232649 2.423804 0.029914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494981 0.000000 3 C 2.392408 1.500100 0.000000 4 C 2.297003 2.383561 1.509610 0.000000 5 O 1.400846 2.357134 2.367901 1.392496 0.000000 6 H 2.168087 1.087206 2.236326 3.250469 3.208565 7 H 3.216811 2.216481 1.089999 2.158374 3.178249 8 O 3.427923 3.560862 2.450143 1.199135 2.263350 9 O 1.199353 2.444474 3.571083 3.424486 2.266466 10 C 3.589305 3.116246 2.673160 2.998306 3.447869 11 C 3.066930 2.744221 3.102965 3.557128 3.457352 12 C 2.778557 1.921633 2.752171 3.704820 3.643473 13 C 3.925496 2.653787 2.988657 4.292368 4.643940 14 C 4.274348 2.973690 2.588061 3.886629 4.618480 15 C 3.643320 2.681138 1.772849 2.671460 3.568101 16 H 4.074971 3.737849 4.131673 4.627879 4.509977 17 H 2.648101 2.894592 3.418311 3.472998 2.979311 18 H 3.540914 3.458319 2.864664 2.603234 3.003218 19 H 4.666684 4.132411 3.640470 3.998793 4.509466 20 H 4.725870 3.436806 3.930428 5.297699 5.594851 21 H 5.265634 3.900342 3.358492 4.675948 5.557498 22 H 4.437267 3.562533 2.320538 2.925369 4.083835 23 H 3.012376 2.438231 3.618252 4.480894 4.138658 6 7 8 9 10 6 H 0.000000 7 H 2.515895 0.000000 8 O 4.387030 2.791356 0.000000 9 O 2.799672 4.352069 4.484424 0.000000 10 C 4.086301 3.562245 3.540410 4.488182 0.000000 11 C 3.606346 4.101482 4.426078 3.641233 1.555876 12 C 2.420092 3.553343 4.774847 3.333226 2.539762 13 C 2.872431 3.438076 5.230028 4.640637 2.880267 14 C 3.369881 2.854968 4.590970 5.227133 2.492530 15 C 3.451195 2.316320 3.223153 4.733469 1.540689 16 H 4.486095 5.078178 5.432043 4.486068 2.190734 17 H 3.805261 4.493989 4.343583 2.998699 2.205803 18 H 4.520666 3.783033 2.905614 4.435554 1.094863 19 H 5.038330 4.408273 4.369326 5.514022 1.095196 20 H 3.355437 4.225356 6.258781 5.298421 3.922537 21 H 4.137353 3.316818 5.236684 6.241749 3.385928 22 H 4.291572 2.528874 3.071912 5.586151 2.200958 23 H 2.630390 4.376819 5.614691 3.174432 3.518930 11 12 13 14 15 11 C 0.000000 12 C 1.531416 0.000000 13 C 2.504985 1.477782 0.000000 14 C 2.895366 2.397397 1.347275 0.000000 15 C 2.550733 2.648231 2.404942 1.487189 0.000000 16 H 1.096446 2.141753 2.847878 3.360018 3.298745 17 H 1.094826 2.166902 3.438014 3.867643 3.295565 18 H 2.203289 3.320580 3.875314 3.437888 2.176397 19 H 2.189549 3.247135 3.292479 2.791934 2.145891 20 H 3.401405 2.239740 1.087187 2.142126 3.429201 21 H 3.938467 3.420869 2.141348 1.086921 2.249099 22 H 3.516812 3.738359 3.358537 2.184174 1.090365 23 H 2.213612 1.088827 2.193410 3.360904 3.733299 16 17 18 19 20 16 H 0.000000 17 H 1.752857 0.000000 18 H 2.900222 2.353827 0.000000 19 H 2.311795 2.934282 1.753341 0.000000 20 H 3.525779 4.300482 4.942408 4.211311 0.000000 21 H 4.285907 4.936904 4.291277 3.463305 2.527592 22 H 4.199140 4.194088 2.518097 2.513318 4.301779 23 H 2.546358 2.523105 4.220722 4.177808 2.524561 21 22 23 21 H 0.000000 22 H 2.508839 0.000000 23 H 4.305883 4.822826 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 1.488293 1.152610 -0.201336 2 6 0 0.254751 0.757907 -0.948030 3 6 0 0.227179 -0.741912 -0.938895 4 6 0 1.469639 -1.144233 -0.181693 5 8 0 2.110289 -0.001888 0.291233 6 1 0 0.142472 1.277202 -1.896578 7 1 0 0.177477 -1.238424 -1.907968 8 8 0 1.890515 -2.242033 0.054157 9 8 0 1.936238 2.242059 0.024260 10 6 0 -1.050109 -0.809115 1.408402 11 6 0 -1.055230 0.745784 1.463309 12 6 0 -1.271206 1.336029 0.066813 13 6 0 -2.382470 0.687855 -0.660374 14 6 0 -2.349653 -0.657986 -0.713166 15 6 0 -1.193083 -1.308813 -0.041971 16 1 0 -1.867174 1.098546 2.110224 17 1 0 -0.127776 1.134270 1.896383 18 1 0 -0.141711 -1.219258 1.861527 19 1 0 -1.890678 -1.209733 1.984947 20 1 0 -3.134431 1.280995 -1.174877 21 1 0 -3.077130 -1.244208 -1.268609 22 1 0 -1.173052 -2.396813 -0.110912 23 1 0 -1.232995 2.423573 0.030305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405518 0.8730363 0.6603128 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 821.2592468128 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) = -612.722030296 A.U. after 9 cycles Convg = 0.7071D-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 0.000013692 -0.000008616 0.000016504 2 6 -0.036993786 0.014114028 0.024556432 3 6 -0.030216502 -0.012071944 0.019086252 4 6 0.000097062 -0.000017015 -0.000020944 5 8 -0.000009660 -0.000005725 -0.000001556 6 1 0.000001037 -0.000009198 -0.000009903 7 1 0.000075448 0.000021342 -0.000039365 8 8 -0.000003231 0.000003492 0.000009833 9 8 -0.000004929 0.000000495 -0.000004113 10 6 -0.000060733 -0.000059818 0.000091639 11 6 -0.000033972 0.000001935 0.000010614 12 6 0.037088802 -0.013944015 -0.024591114 13 6 -0.000053241 -0.000045440 -0.000007710 14 6 -0.000089378 -0.000066038 -0.000023895 15 6 0.030267323 0.012133487 -0.019103856 16 1 -0.000010220 -0.000019666 0.000005120 17 1 -0.000011003 0.000019340 -0.000008997 18 1 -0.000017960 -0.000003817 0.000015561 19 1 0.000005256 -0.000013287 -0.000005645 20 1 -0.000003798 -0.000009092 0.000003958 21 1 -0.000001251 -0.000005553 -0.000003074 22 1 -0.000051235 -0.000017219 0.000042242 23 1 0.000012281 0.000002323 -0.000017983 ------------------------------------------------------------------- Cartesian Forces: Max 0.037088802 RMS 0.010212884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044244144 RMS 0.004658866 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00084 0.00410 0.00677 0.00859 0.01022 Eigenvalues --- 0.01302 0.01500 0.01854 0.01932 0.02084 Eigenvalues --- 0.02555 0.03227 0.03264 0.03561 0.04063 Eigenvalues --- 0.04443 0.04876 0.04992 0.05245 0.05501 Eigenvalues --- 0.05572 0.05957 0.06441 0.07247 0.07771 Eigenvalues --- 0.08010 0.08073 0.08246 0.09218 0.10122 Eigenvalues --- 0.10175 0.12067 0.12328 0.15507 0.15963 Eigenvalues --- 0.16012 0.19339 0.22387 0.24697 0.24988 Eigenvalues --- 0.24992 0.26697 0.27640 0.28759 0.30294 Eigenvalues --- 0.30683 0.32276 0.33904 0.34079 0.34219 Eigenvalues --- 0.34257 0.34261 0.34774 0.34818 0.34950 Eigenvalues --- 0.35139 0.35140 0.35171 0.42345 0.45053 Eigenvalues --- 0.50278 1.05150 1.05260 RFO step: Lambda=-4.94892142D-02 EMin=-8.42168071D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.02168844 RMS(Int)= 0.00389212 Iteration 2 RMS(Cart)= 0.00631188 RMS(Int)= 0.00011678 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00011662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82515 0.00006 0.00000 0.00834 0.00839 2.83354 R2 2.64723 0.00006 0.00000 -0.00158 -0.00167 2.64556 R3 2.26645 0.00000 0.00000 -0.00102 -0.00102 2.26543 R4 2.83456 0.00353 0.00000 0.02378 0.02411 2.85866 R5 2.05452 0.00000 0.00000 0.00134 0.00134 2.05586 R6 3.63195 -0.04428 0.00000 -0.25304 -0.25301 3.37894 R7 2.85271 -0.00009 0.00000 0.00485 0.00486 2.85757 R8 2.05980 0.00001 0.00000 0.00131 0.00131 2.06111 R9 3.35448 -0.03793 0.00000 -0.14224 -0.14214 3.21234 R10 2.63142 0.00003 0.00000 0.00037 0.00025 2.63167 R11 2.26604 0.00001 0.00000 -0.00072 -0.00072 2.26532 R12 2.94028 -0.00173 0.00000 -0.00328 -0.00331 2.93697 R13 2.91141 -0.00079 0.00000 0.00685 0.00675 2.91816 R14 2.06899 0.00000 0.00000 -0.00072 -0.00072 2.06827 R15 2.06962 0.00000 0.00000 0.00010 0.00010 2.06972 R16 2.89408 -0.00047 0.00000 0.01056 0.01064 2.90472 R17 2.07198 0.00000 0.00000 -0.00032 -0.00032 2.07167 R18 2.06892 0.00000 0.00000 -0.00054 -0.00054 2.06838 R19 2.79277 -0.00065 0.00000 0.01807 0.01800 2.81077 R20 2.05758 0.00000 0.00000 0.00136 0.00136 2.05895 R21 2.54608 -0.00186 0.00000 -0.00792 -0.00809 2.53799 R22 2.05449 0.00000 0.00000 0.00010 0.00010 2.05459 R23 2.81030 -0.00103 0.00000 0.01306 0.01298 2.82328 R24 2.05398 0.00000 0.00000 -0.00016 -0.00016 2.05382 R25 2.06049 0.00000 0.00000 0.00150 0.00150 2.06199 A1 1.90122 0.00042 0.00000 0.00368 0.00381 1.90503 A2 2.26781 -0.00024 0.00000 -0.00336 -0.00343 2.26438 A3 2.11371 -0.00018 0.00000 -0.00043 -0.00050 2.11321 A4 1.85042 -0.00076 0.00000 -0.00632 -0.00650 1.84393 A5 1.97675 0.00060 0.00000 -0.01261 -0.01284 1.96391 A6 1.88810 -0.00110 0.00000 0.01065 0.01048 1.89858 A7 2.07252 -0.00052 0.00000 -0.01292 -0.01324 2.05929 A8 1.85795 0.00291 0.00000 0.02004 0.02016 1.87811 A9 1.80797 -0.00102 0.00000 0.00641 0.00658 1.81455 A10 1.82818 -0.00030 0.00000 -0.00297 -0.00300 1.82518 A11 2.03861 -0.00028 0.00000 -0.00856 -0.00862 2.02999 A12 1.91456 0.00139 0.00000 -0.00288 -0.00272 1.91185 A13 1.94121 0.00041 0.00000 -0.01084 -0.01101 1.93021 A14 1.89702 -0.00071 0.00000 0.01570 0.01562 1.91264 A15 1.84190 -0.00052 0.00000 0.01127 0.01124 1.85313 A16 1.90742 0.00022 0.00000 0.00282 0.00288 1.91030 A17 2.25434 -0.00012 0.00000 -0.00157 -0.00161 2.25273 A18 2.12091 -0.00010 0.00000 -0.00124 -0.00127 2.11964 A19 1.93090 0.00036 0.00000 0.00188 0.00183 1.93274 A20 1.93586 -0.00129 0.00000 -0.00936 -0.00970 1.92615 A21 1.94169 -0.00045 0.00000 -0.00159 -0.00150 1.94020 A22 1.92253 0.00123 0.00000 0.00581 0.00591 1.92845 A23 1.92326 0.00062 0.00000 0.00139 0.00147 1.92473 A24 1.88139 0.00019 0.00000 0.00654 0.00665 1.88804 A25 1.85656 -0.00021 0.00000 -0.00211 -0.00217 1.85439 A26 1.93222 -0.00076 0.00000 -0.00769 -0.00784 1.92438 A27 1.92262 0.00075 0.00000 0.00322 0.00330 1.92592 A28 1.94537 -0.00029 0.00000 -0.00011 -0.00010 1.94527 A29 1.88562 0.00038 0.00000 0.00887 0.00893 1.89455 A30 1.92120 0.00010 0.00000 -0.00119 -0.00117 1.92003 A31 1.85437 -0.00013 0.00000 -0.00251 -0.00253 1.85184 A32 1.82752 -0.00038 0.00000 0.02670 0.02671 1.85423 A33 1.77787 -0.00045 0.00000 0.01532 0.01541 1.79328 A34 1.82818 0.00078 0.00000 0.00547 0.00567 1.83384 A35 1.96653 0.00129 0.00000 -0.01412 -0.01450 1.95203 A36 1.99398 -0.00066 0.00000 -0.01106 -0.01149 1.98249 A37 2.03536 -0.00059 0.00000 -0.01075 -0.01116 2.02420 A38 2.02557 -0.00085 0.00000 -0.00877 -0.00896 2.01662 A39 2.11018 0.00041 0.00000 0.00460 0.00469 2.11487 A40 2.14509 0.00038 0.00000 0.00410 0.00419 2.14928 A41 2.02457 -0.00120 0.00000 -0.01085 -0.01105 2.01352 A42 2.14421 0.00051 0.00000 0.00481 0.00490 2.14911 A43 2.11198 0.00064 0.00000 0.00591 0.00601 2.11799 A44 1.87341 -0.00123 0.00000 0.01020 0.01014 1.88355 A45 1.82820 -0.00122 0.00000 -0.00015 0.00003 1.82822 A46 1.84688 0.00175 0.00000 0.01712 0.01714 1.86402 A47 1.93392 0.00194 0.00000 -0.00777 -0.00795 1.92597 A48 1.96216 -0.00072 0.00000 -0.00814 -0.00826 1.95391 A49 2.00693 -0.00066 0.00000 -0.00761 -0.00776 1.99917 D1 -0.05976 -0.00049 0.00000 -0.00887 -0.00885 -0.06860 D2 -2.36215 0.00038 0.00000 0.02340 0.02334 -2.33882 D3 1.92742 0.00198 0.00000 0.01596 0.01602 1.94345 D4 3.11442 -0.00084 0.00000 -0.00513 -0.00511 3.10931 D5 0.81202 0.00003 0.00000 0.02714 0.02707 0.83909 D6 -1.18159 0.00163 0.00000 0.01970 0.01976 -1.16183 D7 0.10725 0.00062 0.00000 0.00968 0.00970 0.11695 D8 -3.06352 0.00093 0.00000 0.00625 0.00627 -3.05724 D9 -0.00500 0.00024 0.00000 0.00508 0.00504 0.00004 D10 -2.16101 0.00013 0.00000 0.02701 0.02695 -2.13405 D11 2.02832 -0.00009 0.00000 0.02040 0.02031 2.04863 D12 2.24236 -0.00007 0.00000 -0.02892 -0.02880 2.21356 D13 0.08635 -0.00017 0.00000 -0.00699 -0.00689 0.07946 D14 -2.00751 -0.00039 0.00000 -0.01361 -0.01353 -2.02104 D15 -2.01285 0.00051 0.00000 -0.01324 -0.01315 -2.02599 D16 2.11433 0.00040 0.00000 0.00869 0.00877 2.12310 D17 0.02047 0.00019 0.00000 0.00208 0.00212 0.02260 D18 -0.93034 0.00047 0.00000 -0.01165 -0.01169 -0.94203 D19 -2.98183 -0.00063 0.00000 -0.01231 -0.01261 -2.99444 D20 1.17349 -0.00009 0.00000 -0.00935 -0.00944 1.16405 D21 1.05185 0.00050 0.00000 -0.00422 -0.00408 1.04776 D22 -0.99965 -0.00060 0.00000 -0.00488 -0.00500 -1.00465 D23 -3.12752 -0.00006 0.00000 -0.00191 -0.00183 -3.12935 D24 -3.03282 0.00083 0.00000 -0.00549 -0.00533 -3.03816 D25 1.19887 -0.00026 0.00000 -0.00615 -0.00625 1.19262 D26 -0.92900 0.00027 0.00000 -0.00319 -0.00308 -0.93208 D27 0.06877 0.00009 0.00000 0.00024 0.00025 0.06902 D28 -3.10753 0.00029 0.00000 0.00040 0.00042 -3.10712 D29 2.28613 -0.00021 0.00000 -0.01917 -0.01906 2.26707 D30 -0.89018 -0.00001 0.00000 -0.01900 -0.01889 -0.90907 D31 -1.97661 -0.00103 0.00000 -0.00228 -0.00241 -1.97902 D32 1.13027 -0.00084 0.00000 -0.00212 -0.00225 1.12802 D33 -1.08326 -0.00052 0.00000 0.00502 0.00518 -1.07808 D34 0.97339 0.00053 0.00000 0.00077 0.00078 0.97418 D35 3.10115 0.00003 0.00000 0.00029 0.00029 3.10143 D36 0.90619 -0.00052 0.00000 0.00849 0.00867 0.91485 D37 2.96284 0.00053 0.00000 0.00424 0.00427 2.96711 D38 -1.19259 0.00003 0.00000 0.00376 0.00377 -1.18882 D39 2.98985 -0.00069 0.00000 0.00991 0.01010 2.99995 D40 -1.23668 0.00036 0.00000 0.00566 0.00570 -1.23098 D41 0.89107 -0.00014 0.00000 0.00518 0.00521 0.89628 D42 -0.11089 -0.00046 0.00000 -0.00630 -0.00631 -0.11720 D43 3.06228 -0.00063 0.00000 -0.00644 -0.00645 3.05583 D44 0.04914 -0.00028 0.00000 -0.00536 -0.00540 0.04375 D45 2.13365 0.00019 0.00000 0.00285 0.00282 2.13646 D46 -2.09559 0.00033 0.00000 0.00172 0.00171 -2.09388 D47 2.19652 -0.00073 0.00000 -0.01137 -0.01140 2.18512 D48 -2.00217 -0.00025 0.00000 -0.00316 -0.00318 -2.00535 D49 0.05178 -0.00011 0.00000 -0.00429 -0.00429 0.04749 D50 -2.03235 -0.00049 0.00000 -0.01130 -0.01128 -2.04363 D51 0.05216 -0.00001 0.00000 -0.00309 -0.00306 0.04909 D52 2.10610 0.00013 0.00000 -0.00422 -0.00417 2.10193 D53 1.09838 -0.00201 0.00000 -0.02557 -0.02552 1.07286 D54 -0.88821 -0.00088 0.00000 -0.02708 -0.02706 -0.91527 D55 3.12227 -0.00104 0.00000 -0.00304 -0.00305 3.11923 D56 -1.05960 -0.00097 0.00000 -0.01800 -0.01794 -1.07754 D57 -3.04619 0.00016 0.00000 -0.01951 -0.01948 -3.06567 D58 0.96430 0.00000 0.00000 0.00453 0.00453 0.96883 D59 -3.07877 -0.00116 0.00000 -0.01991 -0.01991 -3.09868 D60 1.21782 -0.00002 0.00000 -0.02142 -0.02144 1.19638 D61 -1.05488 -0.00018 0.00000 0.00262 0.00256 -1.05231 D62 -1.09900 0.00112 0.00000 0.00726 0.00733 -1.09167 D63 0.81875 0.00094 0.00000 0.03345 0.03331 0.85207 D64 -3.08883 0.00073 0.00000 -0.01020 -0.01007 -3.09890 D65 3.07755 0.00041 0.00000 0.00232 0.00240 3.07995 D66 -1.28788 0.00024 0.00000 0.02851 0.02838 -1.25951 D67 1.08772 0.00003 0.00000 -0.01513 -0.01500 1.07272 D68 1.05970 0.00029 0.00000 0.00098 0.00103 1.06073 D69 2.97746 0.00012 0.00000 0.02717 0.02701 3.00446 D70 -0.93012 -0.00009 0.00000 -0.01648 -0.01638 -0.94650 D71 1.05926 -0.00109 0.00000 -0.00091 -0.00102 1.05824 D72 -2.01089 -0.00027 0.00000 -0.00005 -0.00011 -2.01100 D73 -0.88942 -0.00092 0.00000 -0.03432 -0.03419 -0.92361 D74 2.32362 -0.00009 0.00000 -0.03347 -0.03328 2.29033 D75 3.03746 -0.00070 0.00000 0.01064 0.01052 3.04798 D76 -0.03269 0.00012 0.00000 0.01149 0.01143 -0.02127 D77 -0.00842 0.00030 0.00000 0.00399 0.00408 -0.00434 D78 -3.07588 0.00112 0.00000 0.00587 0.00596 -3.06992 D79 3.06016 -0.00054 0.00000 0.00313 0.00316 3.06332 D80 -0.00730 0.00028 0.00000 0.00501 0.00503 -0.00226 D81 -1.10297 0.00201 0.00000 0.02032 0.02039 -1.08258 D82 0.91198 0.00082 0.00000 0.02850 0.02849 0.94047 D83 -3.12233 0.00100 0.00000 0.00350 0.00353 -3.11879 D84 1.96596 0.00119 0.00000 0.01845 0.01852 1.98448 D85 -2.30227 0.00001 0.00000 0.02662 0.02662 -2.27565 D86 -0.05339 0.00018 0.00000 0.00162 0.00166 -0.05173 Item Value Threshold Converged? Maximum Force 0.044282 0.000450 NO RMS Force 0.004676 0.000300 NO Maximum Displacement 0.114552 0.001800 NO RMS Displacement 0.026967 0.001200 NO Predicted change in Energy=-1.683361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450940 1.159217 -0.184445 2 6 0 0.199338 0.765311 -0.910165 3 6 0 0.187355 -0.747381 -0.911542 4 6 0 1.449685 -1.138593 -0.176622 5 8 0 2.086398 0.007112 0.293852 6 1 0 0.091837 1.277598 -1.863873 7 1 0 0.147444 -1.229614 -1.889022 8 8 0 1.887044 -2.232602 0.044443 9 8 0 1.897753 2.249446 0.036710 10 6 0 -1.043857 -0.812246 1.405684 11 6 0 -1.033346 0.741222 1.451408 12 6 0 -1.213239 1.316548 0.037424 13 6 0 -2.354462 0.683804 -0.676430 14 6 0 -2.336721 -0.658356 -0.721791 15 6 0 -1.168740 -1.306014 -0.052132 16 1 0 -1.849322 1.109477 2.084178 17 1 0 -0.108665 1.122426 1.896011 18 1 0 -0.144430 -1.227381 1.871064 19 1 0 -1.892932 -1.206822 1.973973 20 1 0 -3.105389 1.285819 -1.182174 21 1 0 -3.072941 -1.244171 -1.265858 22 1 0 -1.156105 -2.395206 -0.116361 23 1 0 -1.171709 2.404692 0.000925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499446 0.000000 3 C 2.400091 1.512740 0.000000 4 C 2.297823 2.392969 1.512161 0.000000 5 O 1.399972 2.363370 2.372467 1.392619 0.000000 6 H 2.163713 1.087913 2.239776 3.244772 3.201279 7 H 3.211105 2.222741 1.090691 2.153237 3.170800 8 O 3.427391 3.570309 2.451272 1.198753 2.262358 9 O 1.198812 2.446189 3.578493 3.424190 2.264899 10 C 3.555164 3.065514 2.624810 2.971186 3.421405 11 C 3.003733 2.664041 3.047881 3.514203 3.407587 12 C 2.678027 1.788061 2.668708 3.628319 3.559211 13 C 3.866413 2.565769 2.926499 4.247643 4.595715 14 C 4.235409 2.914431 2.532763 3.855477 4.586759 15 C 3.599666 2.626451 1.699897 2.626724 3.527028 16 H 4.005103 3.644385 4.070664 4.587861 4.462103 17 H 2.600389 2.845526 3.386172 3.440417 2.937540 18 H 3.530747 3.438638 2.843128 2.596556 2.998026 19 H 4.630161 4.072488 3.586764 3.975274 4.486815 20 H 4.666008 3.356507 3.879343 5.257148 5.546927 21 H 5.235574 3.856468 3.316906 4.653141 5.533279 22 H 4.408542 3.529337 2.269917 2.893587 4.056258 23 H 2.909271 2.323235 3.551790 4.411133 4.055792 6 7 8 9 10 6 H 0.000000 7 H 2.507954 0.000000 8 O 4.380176 2.787558 0.000000 9 O 2.796075 4.344638 4.482067 0.000000 10 C 4.043174 3.528240 3.529954 4.461067 0.000000 11 C 3.541867 4.054248 4.399074 3.587123 1.554176 12 C 2.306441 3.470676 4.712565 3.247857 2.536255 13 C 2.783341 3.375067 5.197639 4.587062 2.879418 14 C 3.309103 2.803540 4.572259 5.192438 2.494259 15 C 3.398015 2.261048 3.194638 4.696016 1.544225 16 H 4.402666 5.024413 5.412064 4.419527 2.191379 17 H 3.768423 4.463648 4.320575 2.958529 2.204078 18 H 4.503387 3.771397 2.910996 4.429864 1.094480 19 H 4.984046 4.368797 4.366181 5.483436 1.095249 20 H 3.269103 4.172284 6.229628 5.238864 3.917755 21 H 4.090570 3.280156 5.224494 6.213682 3.382437 22 H 4.254485 2.490014 3.051730 5.560780 2.198859 23 H 2.518801 4.303515 5.555390 3.073594 3.512604 11 12 13 14 15 11 C 0.000000 12 C 1.537112 0.000000 13 C 2.505263 1.487394 0.000000 14 C 2.894892 2.395593 1.343044 0.000000 15 C 2.543647 2.624468 2.398970 1.494016 0.000000 16 H 1.096278 2.153295 2.838542 3.352052 3.295695 17 H 1.094542 2.170741 3.442883 3.871473 3.288820 18 H 2.200382 3.313030 3.876416 3.442794 2.180385 19 H 2.192450 3.252630 3.288178 2.786559 2.153926 20 H 3.394953 2.251354 1.087240 2.140706 3.427127 21 H 3.935133 3.422619 2.140263 1.086834 2.258968 22 H 3.508582 3.715378 3.351125 2.185645 1.091157 23 H 2.211375 1.089548 2.195261 3.355866 3.711086 16 17 18 19 20 16 H 0.000000 17 H 1.750845 0.000000 18 H 2.900514 2.350211 0.000000 19 H 2.319329 2.935146 1.751649 0.000000 20 H 3.503977 4.299102 4.940215 4.200545 0.000000 21 H 4.273130 4.938130 4.291473 3.448235 2.531581 22 H 4.195917 4.185750 2.517372 2.514889 4.299489 23 H 2.544933 2.523018 4.212443 4.178052 2.527988 21 22 23 21 H 0.000000 22 H 2.514057 0.000000 23 H 4.305070 4.801356 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 1.460305 1.149449 -0.203649 2 6 0 0.198214 0.761715 -0.914371 3 6 0 0.177587 -0.750885 -0.913438 4 6 0 1.446033 -1.148303 -0.192511 5 8 0 2.094639 -0.005615 0.268969 6 1 0 0.082677 1.273300 -1.867517 7 1 0 0.123688 -1.234221 -1.889700 8 8 0 1.879658 -2.244492 0.025085 9 8 0 1.915844 2.237406 0.010790 10 6 0 -1.027246 -0.805528 1.417875 11 6 0 -1.007348 0.747915 1.461243 12 6 0 -1.200206 1.322322 0.048594 13 6 0 -2.353152 0.695138 -0.651188 14 6 0 -2.343591 -0.647163 -0.694822 15 6 0 -1.171700 -1.300572 -0.037699 16 1 0 -1.813880 1.121699 2.102818 17 1 0 -0.075457 1.124432 1.894643 18 1 0 -0.124909 -1.225163 1.873484 19 1 0 -1.871967 -1.194462 1.996450 20 1 0 -3.106400 1.300744 -1.149134 21 1 0 -3.089348 -1.229502 -1.229550 22 1 0 -1.166017 -2.389906 -0.100504 23 1 0 -1.152891 2.410159 0.010057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491393 0.8953664 0.6718875 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 826.9751432146 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) = -612.738151816 A.U. after 13 cycles Convg = 0.3299D-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 0.003065142 -0.000141926 0.000116498 2 6 -0.035948222 0.013979821 0.023791121 3 6 -0.024870312 -0.011364387 0.016532553 4 6 0.000918061 -0.000474752 -0.000257777 5 8 0.000015530 0.000678591 -0.001160404 6 1 0.002448270 -0.001194026 -0.001556523 7 1 0.001180938 0.000915128 -0.000720532 8 8 -0.000182467 0.000138322 0.000034551 9 8 -0.000533258 -0.000171264 -0.000111057 10 6 -0.001203047 -0.000293236 0.000471659 11 6 -0.002331310 0.000811330 0.001418811 12 6 0.037174588 -0.012426995 -0.023226317 13 6 -0.002813191 0.000263598 -0.000771428 14 6 -0.001402039 0.000385076 -0.000785894 15 6 0.026750998 0.008847456 -0.015767646 16 1 0.000004379 -0.000113623 -0.000495331 17 1 0.000320342 0.000053867 0.000038510 18 1 0.000416029 -0.000380058 -0.000171902 19 1 -0.000070715 0.000313489 -0.000316128 20 1 -0.000335525 0.000064737 0.000788486 21 1 -0.000358290 -0.000262651 0.000801532 22 1 -0.000493581 -0.000035961 0.000245268 23 1 -0.001752321 0.000407466 0.001101949 ------------------------------------------------------------------- Cartesian Forces: Max 0.037174588 RMS 0.009514942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036847519 RMS 0.003839141 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= -1.63D-02 DEPred=-1.68D-02 R= 9.69D-01 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8439D-01 Trust test= 9.69D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00158 0.00413 0.00695 0.00858 0.01028 Eigenvalues --- 0.01317 0.01564 0.01861 0.01936 0.02088 Eigenvalues --- 0.02674 0.03168 0.03282 0.03595 0.04136 Eigenvalues --- 0.04481 0.04856 0.04994 0.05144 0.05494 Eigenvalues --- 0.05812 0.05987 0.06304 0.06925 0.07706 Eigenvalues --- 0.07757 0.07986 0.08038 0.08209 0.09104 Eigenvalues --- 0.10265 0.11999 0.12119 0.15538 0.15966 Eigenvalues --- 0.16028 0.19264 0.22387 0.24691 0.24989 Eigenvalues --- 0.25007 0.26654 0.27585 0.28696 0.30262 Eigenvalues --- 0.30604 0.32363 0.34058 0.34171 0.34228 Eigenvalues --- 0.34259 0.34394 0.34771 0.34823 0.34962 Eigenvalues --- 0.35140 0.35171 0.35182 0.42359 0.45084 Eigenvalues --- 0.50204 1.05157 1.05262 RFO step: Lambda=-2.63833527D-03 EMin=-1.58205156D-03 Quartic linear search produced a step of 1.56385. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.06437176 RMS(Int)= 0.00883780 Iteration 2 RMS(Cart)= 0.01433223 RMS(Int)= 0.00114856 Iteration 3 RMS(Cart)= 0.00004608 RMS(Int)= 0.00114789 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83354 0.00158 0.01313 -0.01120 0.00307 2.83661 R2 2.64556 -0.00059 -0.00261 0.00102 -0.00124 2.64432 R3 2.26543 -0.00038 -0.00160 0.00094 -0.00065 2.26477 R4 2.85866 0.00418 0.03770 0.00397 0.04239 2.90105 R5 2.05586 0.00056 0.00209 0.00027 0.00235 2.05821 R6 3.37894 -0.03685 -0.39567 0.41660 0.02133 3.40027 R7 2.85757 0.00045 0.00760 0.00539 0.01202 2.86959 R8 2.06111 0.00020 0.00205 0.00123 0.00328 2.06439 R9 3.21234 -0.02963 -0.22229 -0.09402 -0.31642 2.89592 R10 2.63167 0.00029 0.00040 -0.00513 -0.00561 2.62606 R11 2.26532 -0.00019 -0.00113 0.00018 -0.00095 2.26436 R12 2.93697 -0.00105 -0.00518 0.00118 -0.00397 2.93299 R13 2.91816 -0.00064 0.01055 -0.00780 0.00167 2.91983 R14 2.06827 0.00042 -0.00113 0.00399 0.00286 2.07113 R15 2.06972 -0.00022 0.00016 -0.00260 -0.00244 2.06728 R16 2.90472 0.00008 0.01665 -0.02585 -0.00808 2.89664 R17 2.07167 -0.00033 -0.00049 -0.00073 -0.00123 2.07044 R18 2.06838 0.00031 -0.00084 0.00311 0.00227 2.07066 R19 2.81077 0.00166 0.02815 -0.03237 -0.00396 2.80681 R20 2.05895 0.00030 0.00213 -0.00074 0.00139 2.06033 R21 2.53799 -0.00135 -0.01265 -0.00312 -0.01623 2.52176 R22 2.05459 -0.00010 0.00016 -0.00163 -0.00147 2.05311 R23 2.82328 0.00087 0.02030 -0.01455 0.00510 2.82838 R24 2.05382 -0.00002 -0.00026 0.00099 0.00074 2.05456 R25 2.06199 0.00002 0.00234 -0.00145 0.00089 2.06288 A1 1.90503 0.00042 0.00596 0.00465 0.00834 1.91337 A2 2.26438 -0.00068 -0.00536 0.00182 -0.00995 2.25443 A3 2.11321 0.00027 -0.00078 -0.00046 -0.00773 2.10548 A4 1.84393 -0.00105 -0.01016 0.00307 -0.00750 1.83642 A5 1.96391 -0.00017 -0.02007 0.06075 0.03847 2.00237 A6 1.89858 -0.00005 0.01639 -0.05273 -0.03745 1.86113 A7 2.05929 -0.00107 -0.02070 0.06593 0.04350 2.10278 A8 1.87811 0.00269 0.03153 -0.04899 -0.01770 1.86041 A9 1.81455 -0.00008 0.01029 -0.04378 -0.03193 1.78262 A10 1.82518 -0.00039 -0.00469 -0.00383 -0.00809 1.81709 A11 2.02999 -0.00055 -0.01348 0.03701 0.02370 2.05369 A12 1.91185 0.00096 -0.00425 0.04203 0.03768 1.94953 A13 1.93021 -0.00015 -0.01721 0.02170 0.00362 1.93383 A14 1.91264 0.00015 0.02442 -0.06196 -0.03765 1.87499 A15 1.85313 0.00002 0.01757 -0.03979 -0.02318 1.82995 A16 1.91030 0.00028 0.00451 0.00179 0.00527 1.91557 A17 2.25273 -0.00024 -0.00251 -0.00329 -0.00615 2.24658 A18 2.11964 -0.00003 -0.00199 0.00339 0.00103 2.12067 A19 1.93274 0.00068 0.00287 0.00242 0.00654 1.93928 A20 1.92615 -0.00091 -0.01517 0.01654 -0.00038 1.92578 A21 1.94020 -0.00043 -0.00234 -0.02714 -0.02898 1.91122 A22 1.92845 0.00110 0.00925 0.02666 0.03650 1.96495 A23 1.92473 0.00035 0.00231 -0.00249 0.00011 1.92484 A24 1.88804 -0.00005 0.01040 -0.02232 -0.01171 1.87633 A25 1.85439 0.00000 -0.00339 0.00851 0.00509 1.85947 A26 1.92438 -0.00069 -0.01225 0.01979 0.00818 1.93256 A27 1.92592 0.00081 0.00516 0.01677 0.02184 1.94776 A28 1.94527 -0.00036 -0.00016 -0.01986 -0.02042 1.92485 A29 1.89455 0.00030 0.01396 -0.01752 -0.00391 1.89063 A30 1.92003 -0.00001 -0.00183 -0.01332 -0.01564 1.90439 A31 1.85184 0.00001 -0.00396 0.01358 0.00985 1.86169 A32 1.85423 0.00011 0.04177 -0.12509 -0.08241 1.77182 A33 1.79328 0.00063 0.02410 -0.06048 -0.03522 1.75806 A34 1.83384 0.00119 0.00886 -0.02645 -0.01624 1.81760 A35 1.95203 0.00010 -0.02268 0.06515 0.03877 1.99080 A36 1.98249 -0.00080 -0.01797 0.05449 0.03186 2.01435 A37 2.02420 -0.00086 -0.01745 0.04946 0.02827 2.05247 A38 2.01662 -0.00110 -0.01401 0.02261 0.00854 2.02516 A39 2.11487 0.00040 0.00734 -0.01498 -0.00850 2.10637 A40 2.14928 0.00066 0.00656 -0.01144 -0.00560 2.14369 A41 2.01352 -0.00101 -0.01727 0.02197 0.00399 2.01752 A42 2.14911 0.00064 0.00766 -0.00907 -0.00165 2.14747 A43 2.11799 0.00033 0.00939 -0.01593 -0.00659 2.11139 A44 1.88355 -0.00094 0.01585 -0.04294 -0.02762 1.85593 A45 1.82822 -0.00031 0.00004 0.01238 0.01366 1.84188 A46 1.86402 0.00176 0.02681 -0.03318 -0.00659 1.85742 A47 1.92597 0.00081 -0.01243 0.04790 0.03441 1.96039 A48 1.95391 -0.00058 -0.01291 0.00948 -0.00336 1.95054 A49 1.99917 -0.00073 -0.01214 -0.00068 -0.01309 1.98608 D1 -0.06860 -0.00065 -0.01383 0.06929 0.05545 -0.01315 D2 -2.33882 0.00167 0.03649 -0.06206 -0.02620 -2.36502 D3 1.94345 0.00190 0.02506 -0.01061 0.01502 1.95847 D4 3.10931 -0.00120 -0.00799 -0.12588 -0.13357 2.97573 D5 0.83909 0.00113 0.04233 -0.25723 -0.21523 0.62387 D6 -1.16183 0.00136 0.03090 -0.20577 -0.17400 -1.33583 D7 0.11695 0.00064 0.01517 -0.07493 -0.05995 0.05700 D8 -3.05724 0.00110 0.00981 0.10033 0.11015 -2.94710 D9 0.00004 0.00048 0.00788 -0.03826 -0.03033 -0.03029 D10 -2.13405 0.00130 0.04215 -0.08603 -0.04371 -2.17777 D11 2.04863 0.00091 0.03176 -0.09236 -0.06093 1.98770 D12 2.21356 -0.00147 -0.04504 0.09616 0.05198 2.26553 D13 0.07946 -0.00065 -0.01077 0.04840 0.03859 0.11806 D14 -2.02104 -0.00104 -0.02116 0.04207 0.02138 -1.99966 D15 -2.02599 -0.00021 -0.02056 0.04369 0.02358 -2.00241 D16 2.12310 0.00062 0.01371 -0.00408 0.01020 2.13330 D17 0.02260 0.00022 0.00332 -0.01041 -0.00701 0.01558 D18 -0.94203 0.00001 -0.01828 0.07187 0.05388 -0.88815 D19 -2.99444 -0.00042 -0.01972 0.07701 0.05506 -2.93937 D20 1.16405 -0.00026 -0.01477 0.06055 0.04567 1.20971 D21 1.04776 0.00014 -0.00638 0.02399 0.01919 1.06696 D22 -1.00465 -0.00029 -0.00782 0.02913 0.02038 -0.98427 D23 -3.12935 -0.00013 -0.00287 0.01266 0.01099 -3.11836 D24 -3.03816 0.00028 -0.00834 0.05035 0.04309 -2.99507 D25 1.19262 -0.00015 -0.00978 0.05549 0.04427 1.23689 D26 -0.93208 0.00000 -0.00482 0.03903 0.03488 -0.89721 D27 0.06902 -0.00018 0.00039 -0.00420 -0.00368 0.06535 D28 -3.10712 0.00036 0.00065 0.05964 0.06012 -3.04700 D29 2.26707 -0.00120 -0.02981 0.05141 0.02220 2.28927 D30 -0.90907 -0.00066 -0.02955 0.11525 0.08600 -0.82307 D31 -1.97902 -0.00117 -0.00378 -0.02151 -0.02539 -2.00442 D32 1.12802 -0.00063 -0.00351 0.04232 0.03840 1.16643 D33 -1.07808 -0.00021 0.00811 -0.03330 -0.02401 -1.10209 D34 0.97418 0.00013 0.00122 0.00798 0.00921 0.98339 D35 3.10143 0.00000 0.00045 -0.00290 -0.00219 3.09924 D36 0.91485 -0.00006 0.01355 -0.04880 -0.03467 0.88019 D37 2.96711 0.00028 0.00667 -0.00752 -0.00145 2.96566 D38 -1.18882 0.00016 0.00590 -0.01840 -0.01285 -1.20167 D39 2.99995 -0.00014 0.01580 -0.07890 -0.06162 2.93834 D40 -1.23098 0.00020 0.00892 -0.03762 -0.02840 -1.25937 D41 0.89628 0.00007 0.00814 -0.04850 -0.03980 0.85647 D42 -0.11720 -0.00032 -0.00987 0.04950 0.03940 -0.07780 D43 3.05583 -0.00081 -0.01008 -0.00843 -0.01881 3.03703 D44 0.04375 -0.00046 -0.00844 0.02275 0.01394 0.05769 D45 2.13646 -0.00001 0.00441 0.02436 0.02880 2.16527 D46 -2.09388 0.00029 0.00267 0.03953 0.04195 -2.05193 D47 2.18512 -0.00094 -0.01783 0.01241 -0.00561 2.17951 D48 -2.00535 -0.00050 -0.00498 0.01402 0.00925 -1.99610 D49 0.04749 -0.00020 -0.00671 0.02919 0.02239 0.06988 D50 -2.04363 -0.00051 -0.01764 0.02289 0.00505 -2.03857 D51 0.04909 -0.00007 -0.00479 0.02450 0.01991 0.06900 D52 2.10193 0.00023 -0.00652 0.03967 0.03306 2.13499 D53 1.07286 -0.00192 -0.03991 0.09060 0.05072 1.12358 D54 -0.91527 -0.00146 -0.04231 0.07467 0.03241 -0.88286 D55 3.11923 -0.00068 -0.00477 0.02891 0.02430 -3.13966 D56 -1.07754 -0.00099 -0.02806 0.11538 0.08740 -0.99014 D57 -3.06567 -0.00053 -0.03046 0.09945 0.06909 -2.99658 D58 0.96883 0.00025 0.00708 0.05369 0.06098 1.02981 D59 -3.09868 -0.00116 -0.03113 0.11926 0.08789 -3.01079 D60 1.19638 -0.00070 -0.03353 0.10334 0.06958 1.26596 D61 -1.05231 0.00008 0.00401 0.05757 0.06148 -0.99084 D62 -1.09167 0.00109 0.01146 0.00363 0.01540 -1.07627 D63 0.85207 0.00194 0.05209 -0.10495 -0.05380 0.79826 D64 -3.09890 0.00001 -0.01575 0.08431 0.06975 -3.02915 D65 3.07995 0.00033 0.00375 -0.01806 -0.01419 3.06576 D66 -1.25951 0.00118 0.04438 -0.12664 -0.08339 -1.34290 D67 1.07272 -0.00075 -0.02347 0.06263 0.04016 1.11288 D68 1.06073 0.00016 0.00161 -0.01711 -0.01529 1.04544 D69 3.00446 0.00101 0.04224 -0.12569 -0.08449 2.91997 D70 -0.94650 -0.00092 -0.02561 0.06357 0.03906 -0.90744 D71 1.05824 -0.00134 -0.00160 -0.04882 -0.05062 1.00763 D72 -2.01100 -0.00074 -0.00017 0.00876 0.00865 -2.00235 D73 -0.92361 -0.00184 -0.05347 0.10085 0.04821 -0.87541 D74 2.29033 -0.00124 -0.05205 0.15843 0.10747 2.39780 D75 3.04798 0.00009 0.01645 -0.09607 -0.08016 2.96782 D76 -0.02127 0.00070 0.01787 -0.03849 -0.02090 -0.04216 D77 -0.00434 0.00047 0.00638 -0.00596 0.00137 -0.00297 D78 -3.06992 0.00097 0.00931 0.03954 0.04959 -3.02033 D79 3.06332 -0.00016 0.00494 -0.06492 -0.05940 3.00391 D80 -0.00226 0.00034 0.00787 -0.01943 -0.01118 -0.01344 D81 -1.08258 0.00225 0.03189 -0.06665 -0.03462 -1.11720 D82 0.94047 0.00137 0.04455 -0.08741 -0.04271 0.89776 D83 -3.11879 0.00068 0.00553 -0.03384 -0.02841 3.13598 D84 1.98448 0.00177 0.02896 -0.11097 -0.08154 1.90294 D85 -2.27565 0.00089 0.04163 -0.13173 -0.08963 -2.36528 D86 -0.05173 0.00020 0.00260 -0.07816 -0.07533 -0.12706 Item Value Threshold Converged? Maximum Force 0.036848 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.292011 0.001800 NO RMS Displacement 0.075927 0.001200 NO Predicted change in Energy=-3.660814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369509 1.136043 -0.090431 2 6 0 0.151764 0.772615 -0.889325 3 6 0 0.097960 -0.761447 -0.866669 4 6 0 1.333278 -1.163665 -0.080468 5 8 0 1.984215 -0.027601 0.385119 6 1 0 0.043555 1.315428 -1.827360 7 1 0 0.062430 -1.282002 -1.826439 8 8 0 1.765783 -2.261944 0.125743 9 8 0 1.899749 2.203103 0.038209 10 6 0 -0.948996 -0.796857 1.362785 11 6 0 -0.988959 0.753172 1.431673 12 6 0 -1.270927 1.350603 0.048505 13 6 0 -2.375964 0.682918 -0.685803 14 6 0 -2.308890 -0.647701 -0.761512 15 6 0 -1.123518 -1.274255 -0.096323 16 1 0 -1.761661 1.106338 2.123488 17 1 0 -0.033844 1.141719 1.802407 18 1 0 0.003170 -1.156781 1.769030 19 1 0 -1.738407 -1.264356 1.958623 20 1 0 -3.113087 1.267321 -1.229420 21 1 0 -2.993037 -1.242543 -1.361645 22 1 0 -1.100880 -2.363074 -0.171289 23 1 0 -1.207308 2.437251 -0.013641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501071 0.000000 3 C 2.412437 1.535172 0.000000 4 C 2.300015 2.408195 1.518520 0.000000 5 O 1.399313 2.371166 2.379803 1.389651 0.000000 6 H 2.192546 1.089159 2.288951 3.295591 3.234958 7 H 3.251018 2.260003 1.092428 2.162747 3.187125 8 O 3.427839 3.583848 2.453163 1.198249 2.259928 9 O 1.198466 2.441734 3.585220 3.416153 2.259098 10 C 3.350135 2.957518 2.463298 2.725124 3.186112 11 C 2.832977 2.586243 2.959364 3.369513 3.247251 12 C 2.652780 1.799345 2.678087 3.622162 3.550874 13 C 3.819471 2.537494 2.870400 4.187454 4.545643 14 C 4.142790 2.844020 2.411829 3.741046 4.486651 15 C 3.467673 2.538676 1.532454 2.459335 3.382889 16 H 3.834912 3.584635 3.985956 4.425944 4.282444 17 H 2.356325 2.723253 3.280759 3.275520 2.729208 18 H 3.252925 3.288085 2.666868 2.278130 2.667357 19 H 4.429411 3.979045 3.406968 3.688262 4.226510 20 H 4.626899 3.319586 3.815535 5.196147 5.501458 21 H 5.128886 3.764801 3.167131 4.512720 5.412976 22 H 4.284061 3.452135 2.118013 2.715134 3.909198 23 H 2.887737 2.320542 3.558518 4.407453 4.052200 6 7 8 9 10 6 H 0.000000 7 H 2.597499 0.000000 8 O 4.424734 2.769966 0.000000 9 O 2.777368 4.358739 4.467914 0.000000 10 C 3.952712 3.380754 3.323670 4.343916 0.000000 11 C 3.464609 3.982794 4.287771 3.519755 1.552074 12 C 2.290845 3.496264 4.719965 3.283299 2.538219 13 C 2.749053 3.332825 5.146346 4.595310 2.902185 14 C 3.244057 2.675737 4.471684 5.145802 2.526696 15 C 3.326411 2.097578 3.061520 4.609801 1.545110 16 H 4.348762 4.963205 5.270595 4.353987 2.204823 17 H 3.634746 4.364884 4.199378 2.824485 2.188343 18 H 4.364341 3.598137 2.651147 4.228661 1.095994 19 H 4.915724 4.191660 4.078477 5.380283 1.093960 20 H 3.213134 4.115749 6.172159 5.254626 3.957732 21 H 3.997624 3.090869 5.088995 6.145846 3.435005 22 H 4.193290 2.293802 2.883784 5.467872 2.197609 23 H 2.472393 4.327969 5.562475 3.116298 3.524305 11 12 13 14 15 11 C 0.000000 12 C 1.532835 0.000000 13 C 2.532276 1.485300 0.000000 14 C 2.918000 2.393054 1.334457 0.000000 15 C 2.542310 2.632980 2.397213 1.496714 0.000000 16 H 1.095629 2.146169 2.906677 3.420429 3.316928 17 H 1.095744 2.156428 3.447783 3.866721 3.260291 18 H 2.178544 3.297045 3.882136 3.465318 2.182377 19 H 2.215800 3.271865 3.345346 2.846901 2.144992 20 H 3.443499 2.243564 1.086461 2.129080 3.420804 21 H 3.975152 3.417395 2.131887 1.087224 2.257686 22 H 3.506137 3.724059 3.341949 2.179485 1.091631 23 H 2.229962 1.090282 2.212520 3.360018 3.713373 16 17 18 19 20 16 H 0.000000 17 H 1.757753 0.000000 18 H 2.891709 2.299040 0.000000 19 H 2.376534 2.952818 1.755166 0.000000 20 H 3.618600 4.323134 4.957624 4.296831 0.000000 21 H 4.379462 4.944973 4.334252 3.549472 2.516210 22 H 4.211823 4.161443 2.537500 2.479948 4.283502 23 H 2.577975 2.520605 4.190494 4.227740 2.545358 21 22 23 21 H 0.000000 22 H 2.500559 0.000000 23 H 4.306603 4.804092 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 1.367731 1.169355 -0.199436 2 6 0 0.107628 0.781826 -0.917194 3 6 0 0.086907 -0.753045 -0.894936 4 6 0 1.379404 -1.130621 -0.192947 5 8 0 2.036213 0.018079 0.231578 6 1 0 -0.073358 1.323400 -1.844668 7 1 0 -0.001201 -1.273087 -1.851592 8 8 0 1.847007 -2.219986 -0.018502 9 8 0 1.883309 2.246974 -0.103338 10 6 0 -0.809691 -0.812681 1.398618 11 6 0 -0.876799 0.736111 1.473929 12 6 0 -1.261625 1.329232 0.113892 13 6 0 -2.398786 0.639760 -0.547628 14 6 0 -2.309582 -0.689101 -0.630976 15 6 0 -1.070297 -1.291853 -0.047011 16 1 0 -1.609241 1.072443 2.216097 17 1 0 0.092531 1.143841 1.781847 18 1 0 0.174390 -1.153365 1.740263 19 1 0 -1.548306 -1.297070 2.044034 20 1 0 -3.182007 1.209474 -1.039958 21 1 0 -3.019500 -1.297221 -1.186189 22 1 0 -1.030331 -2.379883 -0.126072 23 1 0 -1.224543 2.417034 0.050447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634709 0.9410730 0.6943182 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 837.5985460420 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) = -612.729162181 A.U. after 14 cycles Convg = 0.5526D-08 -V/T = 2.0090 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 0.016074207 -0.001183387 -0.027704642 2 6 -0.037846423 0.010804283 0.030042537 3 6 0.009622751 0.005577695 -0.007912245 4 6 0.013187107 0.001635633 -0.013970067 5 8 -0.003309801 -0.000526876 0.005883303 6 1 0.007798249 -0.004624243 -0.001633398 7 1 0.008876257 0.006498433 -0.004624804 8 8 -0.001550992 -0.000195437 0.002103143 9 8 -0.004354510 0.002861732 0.008313158 10 6 -0.011226733 -0.002125778 0.004995500 11 6 -0.009576172 0.004572624 0.006358471 12 6 0.046403512 -0.022107607 -0.027514172 13 6 -0.005369635 0.009971019 -0.000810329 14 6 -0.006982533 -0.007766955 0.001935018 15 6 -0.002802497 -0.002345296 0.005716625 16 1 0.000028012 -0.002127057 0.002180943 17 1 -0.003054700 0.001236385 0.002301600 18 1 -0.003923102 -0.002421085 0.000640849 19 1 -0.000696279 0.003910062 0.003071581 20 1 -0.001929325 0.000456021 0.001687821 21 1 -0.001144068 -0.000199083 0.002124319 22 1 -0.003873565 -0.001406878 0.003650428 23 1 -0.004349758 -0.000494206 0.003164362 ------------------------------------------------------------------- Cartesian Forces: Max 0.046403512 RMS 0.011133631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030993457 RMS 0.004687196 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 1 3 2 DE= 8.99D-03 DEPred=-3.66D-03 R=-2.46D+00 Trust test=-2.46D+00 RLast= 6.45D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.75095. Iteration 1 RMS(Cart)= 0.05350398 RMS(Int)= 0.00295089 Iteration 2 RMS(Cart)= 0.00441699 RMS(Int)= 0.00019441 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00019436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83661 0.00088 -0.00231 0.00000 -0.00250 2.83411 R2 2.64432 -0.00044 0.00093 0.00000 0.00084 2.64516 R3 2.26477 0.00151 0.00049 0.00000 0.00049 2.26526 R4 2.90105 0.00026 -0.03183 0.00000 -0.03186 2.86920 R5 2.05821 -0.00167 -0.00177 0.00000 -0.00177 2.05644 R6 3.40027 -0.01824 -0.01601 0.00000 -0.01608 3.38419 R7 2.86959 0.00285 -0.00902 0.00000 -0.00884 2.86075 R8 2.06439 0.00068 -0.00246 0.00000 -0.00246 2.06193 R9 2.89592 0.03099 0.23762 0.00000 0.23768 3.13360 R10 2.62606 -0.00173 0.00421 0.00000 0.00434 2.63040 R11 2.26436 -0.00002 0.00072 0.00000 0.00072 2.26508 R12 2.93299 -0.00008 0.00298 0.00000 0.00296 2.93596 R13 2.91983 0.00631 -0.00126 0.00000 -0.00109 2.91875 R14 2.07113 -0.00237 -0.00215 0.00000 -0.00215 2.06898 R15 2.06728 0.00050 0.00183 0.00000 0.00183 2.06911 R16 2.89664 0.00564 0.00607 0.00000 0.00588 2.90252 R17 2.07044 0.00067 0.00092 0.00000 0.00092 2.07136 R18 2.07066 -0.00144 -0.00171 0.00000 -0.00171 2.06895 R19 2.80681 0.00127 0.00297 0.00000 0.00290 2.80971 R20 2.06033 -0.00093 -0.00104 0.00000 -0.00104 2.05929 R21 2.52176 -0.00022 0.01219 0.00000 0.01221 2.53397 R22 2.05311 0.00071 0.00111 0.00000 0.00111 2.05422 R23 2.82838 0.00012 -0.00383 0.00000 -0.00373 2.82464 R24 2.05456 -0.00035 -0.00055 0.00000 -0.00055 2.05400 R25 2.06288 0.00107 -0.00067 0.00000 -0.00067 2.06221 A1 1.91337 0.00182 -0.00626 0.00000 -0.00579 1.90757 A2 2.25443 0.00035 0.00747 0.00000 0.00866 2.26309 A3 2.10548 -0.00146 0.00581 0.00000 0.00699 2.11247 A4 1.83642 -0.00127 0.00563 0.00000 0.00566 1.84208 A5 2.00237 -0.00482 -0.02889 0.00000 -0.02854 1.97383 A6 1.86113 0.00553 0.02813 0.00000 0.02830 1.88942 A7 2.10278 -0.00049 -0.03266 0.00000 -0.03243 2.07036 A8 1.86041 0.00424 0.01329 0.00000 0.01337 1.87378 A9 1.78262 -0.00133 0.02398 0.00000 0.02373 1.80635 A10 1.81709 -0.00038 0.00607 0.00000 0.00598 1.82307 A11 2.05369 -0.00044 -0.01779 0.00000 -0.01785 2.03584 A12 1.94953 -0.00709 -0.02830 0.00000 -0.02824 1.92129 A13 1.93383 -0.00474 -0.00272 0.00000 -0.00260 1.93123 A14 1.87499 0.00817 0.02827 0.00000 0.02826 1.90325 A15 1.82995 0.00516 0.01741 0.00000 0.01758 1.84753 A16 1.91557 0.00068 -0.00396 0.00000 -0.00375 1.91182 A17 2.24658 -0.00046 0.00462 0.00000 0.00468 2.25126 A18 2.12067 -0.00015 -0.00077 0.00000 -0.00071 2.11996 A19 1.93928 -0.00109 -0.00491 0.00000 -0.00516 1.93412 A20 1.92578 -0.00182 0.00028 0.00000 0.00050 1.92628 A21 1.91122 -0.00106 0.02176 0.00000 0.02170 1.93292 A22 1.96495 0.00064 -0.02741 0.00000 -0.02749 1.93747 A23 1.92484 0.00116 -0.00008 0.00000 -0.00011 1.92473 A24 1.87633 0.00222 0.00879 0.00000 0.00878 1.88511 A25 1.85947 -0.00102 -0.00382 0.00000 -0.00383 1.85564 A26 1.93256 -0.00162 -0.00614 0.00000 -0.00631 1.92625 A27 1.94776 -0.00105 -0.01640 0.00000 -0.01636 1.93140 A28 1.92485 0.00092 0.01533 0.00000 0.01541 1.94026 A29 1.89063 0.00341 0.00294 0.00000 0.00303 1.89366 A30 1.90439 -0.00029 0.01174 0.00000 0.01184 1.91623 A31 1.86169 -0.00130 -0.00740 0.00000 -0.00745 1.85424 A32 1.77182 0.01354 0.06189 0.00000 0.06174 1.83356 A33 1.75806 0.00297 0.02645 0.00000 0.02627 1.78433 A34 1.81760 -0.00468 0.01220 0.00000 0.01202 1.82962 A35 1.99080 -0.00508 -0.02912 0.00000 -0.02855 1.96224 A36 2.01435 -0.00114 -0.02393 0.00000 -0.02320 1.99115 A37 2.05247 -0.00167 -0.02123 0.00000 -0.02066 2.03181 A38 2.02516 -0.00009 -0.00641 0.00000 -0.00646 2.01870 A39 2.10637 -0.00015 0.00639 0.00000 0.00657 2.11294 A40 2.14369 0.00031 0.00420 0.00000 0.00437 2.14806 A41 2.01752 -0.00217 -0.00300 0.00000 -0.00293 2.01459 A42 2.14747 0.00075 0.00124 0.00000 0.00131 2.14877 A43 2.11139 0.00136 0.00495 0.00000 0.00500 2.11640 A44 1.85593 0.00741 0.02074 0.00000 0.02084 1.87677 A45 1.84188 -0.00325 -0.01026 0.00000 -0.01043 1.83144 A46 1.85742 0.00423 0.00495 0.00000 0.00500 1.86242 A47 1.96039 -0.00358 -0.02584 0.00000 -0.02571 1.93468 A48 1.95054 -0.00223 0.00253 0.00000 0.00248 1.95302 A49 1.98608 -0.00138 0.00983 0.00000 0.00983 1.99591 D1 -0.01315 -0.00389 -0.04164 0.00000 -0.04166 -0.05481 D2 -2.36502 0.00201 0.01968 0.00000 0.01976 -2.34526 D3 1.95847 0.00266 -0.01128 0.00000 -0.01139 1.94708 D4 2.97573 0.00147 0.10030 0.00000 0.10029 3.07602 D5 0.62387 0.00737 0.16162 0.00000 0.16171 0.78557 D6 -1.33583 0.00803 0.13066 0.00000 0.13056 -1.20527 D7 0.05700 0.00468 0.04502 0.00000 0.04509 0.10209 D8 -2.94710 -0.00030 -0.08272 0.00000 -0.08274 -3.02983 D9 -0.03029 0.00181 0.02278 0.00000 0.02277 -0.00752 D10 -2.17777 0.00854 0.03283 0.00000 0.03279 -2.14497 D11 1.98770 0.00786 0.04575 0.00000 0.04580 2.03350 D12 2.26553 -0.00697 -0.03903 0.00000 -0.03915 2.22638 D13 0.11806 -0.00024 -0.02898 0.00000 -0.02913 0.08892 D14 -1.99966 -0.00091 -0.01605 0.00000 -0.01613 -2.01578 D15 -2.00241 -0.00565 -0.01771 0.00000 -0.01777 -2.02018 D16 2.13330 0.00108 -0.00766 0.00000 -0.00775 2.12555 D17 0.01558 0.00041 0.00527 0.00000 0.00526 0.02085 D18 -0.88815 -0.00573 -0.04046 0.00000 -0.04053 -0.92868 D19 -2.93937 -0.00561 -0.04135 0.00000 -0.04102 -2.98039 D20 1.20971 -0.00322 -0.03430 0.00000 -0.03431 1.17541 D21 1.06696 -0.00285 -0.01441 0.00000 -0.01468 1.05228 D22 -0.98427 -0.00273 -0.01531 0.00000 -0.01517 -0.99944 D23 -3.11836 -0.00034 -0.00825 0.00000 -0.00846 -3.12682 D24 -2.99507 -0.00203 -0.03236 0.00000 -0.03251 -3.02758 D25 1.23689 -0.00191 -0.03325 0.00000 -0.03300 1.20389 D26 -0.89721 0.00048 -0.02619 0.00000 -0.02629 -0.92349 D27 0.06535 0.00090 0.00276 0.00000 0.00274 0.06808 D28 -3.04700 -0.00206 -0.04515 0.00000 -0.04512 -3.09211 D29 2.28927 -0.00276 -0.01667 0.00000 -0.01676 2.27251 D30 -0.82307 -0.00572 -0.06458 0.00000 -0.06461 -0.88768 D31 -2.00442 0.00546 0.01907 0.00000 0.01905 -1.98537 D32 1.16643 0.00250 -0.02884 0.00000 -0.02880 1.13762 D33 -1.10209 0.00338 0.01803 0.00000 0.01786 -1.08422 D34 0.98339 0.00126 -0.00692 0.00000 -0.00691 0.97648 D35 3.09924 0.00012 0.00165 0.00000 0.00160 3.10084 D36 0.88019 0.00394 0.02603 0.00000 0.02598 0.90617 D37 2.96566 0.00182 0.00109 0.00000 0.00121 2.96687 D38 -1.20167 0.00068 0.00965 0.00000 0.00972 -1.19195 D39 2.93834 0.00486 0.04627 0.00000 0.04605 2.98439 D40 -1.25937 0.00275 0.02133 0.00000 0.02128 -1.23809 D41 0.85647 0.00161 0.02989 0.00000 0.02979 0.88627 D42 -0.07780 -0.00342 -0.02958 0.00000 -0.02956 -0.10736 D43 3.03703 -0.00072 0.01412 0.00000 0.01416 3.05119 D44 0.05769 -0.00130 -0.01047 0.00000 -0.01042 0.04727 D45 2.16527 0.00121 -0.02163 0.00000 -0.02165 2.14362 D46 -2.05193 -0.00048 -0.03150 0.00000 -0.03146 -2.08339 D47 2.17951 -0.00172 0.00421 0.00000 0.00423 2.18374 D48 -1.99610 0.00079 -0.00695 0.00000 -0.00700 -2.00310 D49 0.06988 -0.00090 -0.01682 0.00000 -0.01680 0.05308 D50 -2.03857 -0.00329 -0.00379 0.00000 -0.00376 -2.04233 D51 0.06900 -0.00078 -0.01495 0.00000 -0.01498 0.05402 D52 2.13499 -0.00248 -0.02482 0.00000 -0.02479 2.11019 D53 1.12358 -0.00785 -0.03809 0.00000 -0.03808 1.08550 D54 -0.88286 -0.00649 -0.02434 0.00000 -0.02435 -0.90721 D55 -3.13966 0.00037 -0.01825 0.00000 -0.01828 3.12524 D56 -0.99014 -0.00609 -0.06563 0.00000 -0.06563 -1.05577 D57 -2.99658 -0.00473 -0.05188 0.00000 -0.05190 -3.04847 D58 1.02981 0.00213 -0.04579 0.00000 -0.04583 0.98398 D59 -3.01079 -0.00674 -0.06600 0.00000 -0.06596 -3.07675 D60 1.26596 -0.00538 -0.05225 0.00000 -0.05223 1.21373 D61 -0.99084 0.00148 -0.04617 0.00000 -0.04616 -1.03700 D62 -1.07627 -0.00126 -0.01157 0.00000 -0.01160 -1.08787 D63 0.79826 0.00757 0.04040 0.00000 0.04056 0.83882 D64 -3.02915 -0.00331 -0.05238 0.00000 -0.05257 -3.08172 D65 3.06576 -0.00118 0.01065 0.00000 0.01065 3.07641 D66 -1.34290 0.00764 0.06262 0.00000 0.06281 -1.28008 D67 1.11288 -0.00324 -0.03016 0.00000 -0.03032 1.08256 D68 1.04544 -0.00134 0.01148 0.00000 0.01145 1.05689 D69 2.91997 0.00748 0.06345 0.00000 0.06361 2.98358 D70 -0.90744 -0.00339 -0.02933 0.00000 -0.02952 -0.93696 D71 1.00763 0.00675 0.03801 0.00000 0.03801 1.04564 D72 -2.00235 0.00619 -0.00649 0.00000 -0.00652 -2.00887 D73 -0.87541 -0.00862 -0.03620 0.00000 -0.03634 -0.91175 D74 2.39780 -0.00918 -0.08070 0.00000 -0.08087 2.31693 D75 2.96782 0.00233 0.06020 0.00000 0.06028 3.02810 D76 -0.04216 0.00177 0.01569 0.00000 0.01575 -0.02642 D77 -0.00297 0.00083 -0.00103 0.00000 -0.00117 -0.00414 D78 -3.02033 0.00124 -0.03724 0.00000 -0.03735 -3.05768 D79 3.00391 0.00136 0.04461 0.00000 0.04451 3.04843 D80 -0.01344 0.00178 0.00840 0.00000 0.00834 -0.00511 D81 -1.11720 0.00192 0.02600 0.00000 0.02599 -1.09121 D82 0.89776 0.00705 0.03208 0.00000 0.03206 0.92982 D83 3.13598 -0.00043 0.02133 0.00000 0.02136 -3.12584 D84 1.90294 0.00148 0.06123 0.00000 0.06117 1.96411 D85 -2.36528 0.00661 0.06731 0.00000 0.06723 -2.29805 D86 -0.12706 -0.00088 0.05657 0.00000 0.05654 -0.07052 Item Value Threshold Converged? Maximum Force 0.030993 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.220553 0.001800 NO RMS Displacement 0.057082 0.001200 NO Predicted change in Energy=-2.354564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431049 1.153208 -0.161260 2 6 0 0.187304 0.767261 -0.905156 3 6 0 0.164938 -0.750881 -0.900380 4 6 0 1.420858 -1.144946 -0.152652 5 8 0 2.061432 -0.001657 0.316473 6 1 0 0.079409 1.287222 -1.855013 7 1 0 0.126165 -1.242755 -1.873574 8 8 0 1.856805 -2.240121 0.064720 9 8 0 1.898457 2.239206 0.036429 10 6 0 -1.020298 -0.808531 1.395308 11 6 0 -1.022233 0.744256 1.446791 12 6 0 -1.227687 1.325477 0.039983 13 6 0 -2.359898 0.683841 -0.679099 14 6 0 -2.329859 -0.655702 -0.731865 15 6 0 -1.157604 -1.298207 -0.063099 16 1 0 -1.827724 1.108739 2.094717 17 1 0 -0.089317 1.126855 1.873364 18 1 0 -0.107092 -1.210415 1.846147 19 1 0 -1.855119 -1.221417 1.971040 20 1 0 -3.107576 1.281225 -1.194636 21 1 0 -3.053266 -1.244367 -1.290054 22 1 0 -1.142555 -2.387332 -0.129900 23 1 0 -1.180255 2.413325 -0.003028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499746 0.000000 3 C 2.403100 1.518314 0.000000 4 C 2.298193 2.396759 1.513843 0.000000 5 O 1.399759 2.365580 2.374607 1.391949 0.000000 6 H 2.171103 1.088223 2.252222 3.257754 3.210137 7 H 3.221084 2.231980 1.091124 2.155776 3.175199 8 O 3.427392 3.573827 2.451870 1.198628 2.261851 9 O 1.198726 2.445660 3.580967 3.422914 2.264168 10 C 3.504344 3.038677 2.584239 2.910086 3.363330 11 C 2.961699 2.644837 3.025561 3.477930 3.367936 12 C 2.671900 1.790835 2.671132 3.626967 3.557532 13 C 3.854833 2.558573 2.912420 4.232697 4.583582 14 C 4.212147 2.896716 2.502293 3.826582 4.561823 15 C 3.566539 2.604610 1.658229 2.584565 3.491033 16 H 3.963712 3.629901 4.049629 4.547862 4.418219 17 H 2.540059 2.815315 3.359195 3.398006 2.884990 18 H 3.461542 3.401108 2.797960 2.516766 2.916075 19 H 4.580879 4.049547 3.542187 3.904861 4.423209 20 H 4.656541 3.347266 3.863339 5.242018 5.536053 21 H 5.208803 3.833547 3.279056 4.617505 5.503216 22 H 4.377196 3.510128 2.231849 2.848706 4.019481 23 H 2.903763 2.322408 3.553447 4.410155 4.054967 6 7 8 9 10 6 H 0.000000 7 H 2.530477 0.000000 8 O 4.391658 2.783314 0.000000 9 O 2.791552 4.348930 4.479610 0.000000 10 C 4.020712 3.491206 3.478166 4.433327 0.000000 11 C 3.522831 4.036318 4.370982 3.571334 1.553642 12 C 2.302384 3.477130 4.714678 3.256944 2.536515 13 C 2.774358 3.364380 5.184921 4.589632 2.885284 14 C 3.292566 2.771315 4.546767 5.181644 2.502633 15 C 3.380177 2.220126 3.160728 4.675758 1.544535 16 H 4.389690 5.009446 5.376942 4.404421 2.194774 17 H 3.735636 4.438584 4.288952 2.926243 2.200223 18 H 4.468954 3.727168 2.844410 4.381460 1.094857 19 H 4.967328 4.325159 4.295369 5.459667 1.094928 20 H 3.254690 4.157946 6.215379 5.243436 3.928310 21 H 4.067158 3.232534 5.189964 6.197935 3.396186 22 H 4.239287 2.441333 3.009271 5.538978 2.198595 23 H 2.506932 4.309594 5.557237 3.083884 3.515862 11 12 13 14 15 11 C 0.000000 12 C 1.535949 0.000000 13 C 2.512450 1.486834 0.000000 14 C 2.901088 2.394912 1.340919 0.000000 15 C 2.543571 2.626644 2.398641 1.494738 0.000000 16 H 1.096117 2.151500 2.856186 3.369712 3.301306 17 H 1.094841 2.167169 3.444831 3.871015 3.282080 18 H 2.194928 3.308883 3.878170 3.448846 2.180941 19 H 2.198274 3.257196 3.302733 2.801982 2.151777 20 H 3.407951 2.249495 1.087046 2.137917 3.425819 21 H 3.945889 3.421380 2.138227 1.086931 2.258727 22 H 3.508173 3.717668 3.348977 2.184169 1.091275 23 H 2.216469 1.089730 2.199941 3.357338 3.712087 16 17 18 19 20 16 H 0.000000 17 H 1.752536 0.000000 18 H 2.898419 2.337496 0.000000 19 H 2.333597 2.939724 1.752517 0.000000 20 H 3.533782 4.306546 4.945456 4.225325 0.000000 21 H 4.300667 4.941143 4.303120 3.474308 2.527978 22 H 4.200106 4.179938 2.522316 2.506203 4.295728 23 H 2.553761 2.523092 4.207448 4.190911 2.533011 21 22 23 21 H 0.000000 22 H 2.510605 0.000000 23 H 4.306195 4.802481 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 1.438191 1.153370 -0.202610 2 6 0 0.176392 0.767278 -0.915375 3 6 0 0.154190 -0.750864 -0.909805 4 6 0 1.428275 -1.144783 -0.193387 5 8 0 2.080256 -0.001406 0.259529 6 1 0 0.044964 1.287085 -1.862347 7 1 0 0.091309 -1.242894 -1.881660 8 8 0 1.869505 -2.239914 0.013282 9 8 0 1.910331 2.239409 -0.016744 10 6 0 -0.973755 -0.808173 1.414577 11 6 0 -0.974451 0.744623 1.465845 12 6 0 -1.214741 1.325615 0.064472 13 6 0 -2.364419 0.683841 -0.626211 14 6 0 -2.335664 -0.655711 -0.679493 15 6 0 -1.147171 -1.298084 -0.039900 16 1 0 -1.763637 1.109192 2.133488 17 1 0 -0.031254 1.127309 1.869092 18 1 0 -0.049641 -1.209966 1.842696 19 1 0 -1.794032 -1.220985 2.010898 20 1 0 -3.124666 1.281126 -1.123145 21 1 0 -3.072675 -1.244480 -1.219480 22 1 0 -1.133755 -2.387219 -0.106881 23 1 0 -1.168417 2.413457 0.020125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519679 0.9065733 0.6774456 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 829.4696859008 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) = -612.739013852 A.U. after 13 cycles Convg = 0.9758D-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 0.006139838 -0.000077594 -0.006854801 2 6 -0.036291218 0.013001048 0.025424224 3 6 -0.019599453 -0.008226880 0.012785011 4 6 0.003499111 0.000089545 -0.003502126 5 8 -0.001039919 0.000377931 0.000631040 6 1 0.003847491 -0.002073105 -0.001545846 7 1 0.002946055 0.002251359 -0.001479329 8 8 -0.000620789 0.000126387 0.000641782 9 8 -0.001594467 0.000199530 0.002027202 10 6 -0.003396408 -0.000808428 0.001283530 11 6 -0.004062968 0.001811247 0.002442677 12 6 0.039521889 -0.014940705 -0.024221271 13 6 -0.003394437 0.002656679 -0.000756458 14 6 -0.002712927 -0.001588378 -0.000053093 15 6 0.022874562 0.007329043 -0.012582189 16 1 -0.000041414 -0.000623312 0.000155112 17 1 -0.000460007 0.000360685 0.000492707 18 1 -0.000462796 -0.000894751 -0.000158123 19 1 -0.000205018 0.001235073 0.000461261 20 1 -0.000719903 0.000165586 0.001024753 21 1 -0.000555031 -0.000211623 0.001147183 22 1 -0.001243677 -0.000317411 0.001001079 23 1 -0.002428514 0.000158074 0.001635677 ------------------------------------------------------------------- Cartesian Forces: Max 0.039521889 RMS 0.009400599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033030870 RMS 0.003256090 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 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00880 0.00414 0.00700 0.00863 0.01144 Eigenvalues --- 0.01333 0.01499 0.01859 0.01958 0.02089 Eigenvalues --- 0.02820 0.03228 0.03316 0.03606 0.04079 Eigenvalues --- 0.04498 0.04882 0.05024 0.05287 0.05537 Eigenvalues --- 0.05795 0.05976 0.06608 0.07246 0.07753 Eigenvalues --- 0.07959 0.07976 0.08272 0.09118 0.10269 Eigenvalues --- 0.11445 0.11995 0.13575 0.15445 0.15948 Eigenvalues --- 0.16016 0.19292 0.22644 0.24687 0.25006 Eigenvalues --- 0.25036 0.26688 0.27545 0.28973 0.30327 Eigenvalues --- 0.30608 0.32355 0.34062 0.34177 0.34233 Eigenvalues --- 0.34259 0.34435 0.34777 0.34824 0.34966 Eigenvalues --- 0.35140 0.35172 0.35214 0.42366 0.45122 Eigenvalues --- 0.50214 1.05166 1.05263 RFO step: Lambda=-4.25398433D-02 EMin=-8.80003808D-03 Quartic linear search produced a step of -0.00454. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.01918254 RMS(Int)= 0.00169439 Iteration 2 RMS(Cart)= 0.00266453 RMS(Int)= 0.00015701 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00015701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00120 0.00000 0.01250 0.01259 2.84670 R2 2.64516 -0.00062 0.00000 -0.00354 -0.00364 2.64152 R3 2.26526 -0.00011 0.00000 -0.00115 -0.00115 2.26411 R4 2.86920 0.00307 -0.00005 0.02083 0.02097 2.89017 R5 2.05644 -0.00002 0.00000 0.00221 0.00221 2.05865 R6 3.38419 -0.03303 -0.00002 -0.22260 -0.22268 3.16151 R7 2.86075 0.00074 -0.00001 0.00434 0.00431 2.86506 R8 2.06193 0.00020 0.00000 0.00139 0.00139 2.06331 R9 3.13360 -0.01902 0.00036 -0.08287 -0.08243 3.05117 R10 2.63040 -0.00023 0.00001 0.00024 0.00008 2.63048 R11 2.26508 -0.00023 0.00000 -0.00078 -0.00078 2.26430 R12 2.93596 -0.00096 0.00000 -0.00129 -0.00124 2.93472 R13 2.91875 0.00064 0.00000 0.00459 0.00449 2.92323 R14 2.06898 -0.00012 0.00000 0.00027 0.00027 2.06924 R15 2.06911 -0.00007 0.00000 -0.00046 -0.00046 2.06865 R16 2.90252 0.00128 0.00001 0.01189 0.01204 2.91456 R17 2.07136 -0.00009 0.00000 -0.00123 -0.00123 2.07013 R18 2.06895 -0.00007 0.00000 0.00024 0.00024 2.06919 R19 2.80971 0.00148 0.00000 0.02039 0.02038 2.83009 R20 2.05929 -0.00001 0.00000 0.00156 0.00156 2.06085 R21 2.53397 -0.00103 0.00002 -0.00543 -0.00549 2.52848 R22 2.05422 0.00010 0.00000 0.00010 0.00010 2.05432 R23 2.82464 0.00071 -0.00001 0.01262 0.01257 2.83721 R24 2.05400 -0.00011 0.00000 -0.00042 -0.00042 2.05358 R25 2.06221 0.00024 0.00000 0.00125 0.00125 2.06346 A1 1.90757 0.00060 -0.00001 0.00395 0.00408 1.91165 A2 2.26309 -0.00058 0.00001 -0.00524 -0.00534 2.25775 A3 2.11247 -0.00001 0.00000 0.00141 0.00131 2.11378 A4 1.84208 -0.00099 0.00001 -0.00832 -0.00857 1.83351 A5 1.97383 -0.00123 -0.00005 -0.01859 -0.01908 1.95475 A6 1.88942 0.00101 0.00004 0.01613 0.01605 1.90547 A7 2.07036 -0.00104 -0.00005 -0.01642 -0.01698 2.05338 A8 1.87378 0.00284 0.00002 0.02148 0.02148 1.89527 A9 1.80635 -0.00007 0.00004 0.01196 0.01233 1.81868 A10 1.82307 -0.00040 0.00001 -0.00084 -0.00078 1.82229 A11 2.03584 -0.00066 -0.00003 -0.00865 -0.00870 2.02714 A12 1.92129 -0.00033 -0.00004 -0.00728 -0.00726 1.91403 A13 1.93123 -0.00106 0.00000 -0.01210 -0.01231 1.91892 A14 1.90325 0.00155 0.00004 0.01753 0.01753 1.92078 A15 1.84753 0.00103 0.00003 0.01282 0.01283 1.86036 A16 1.91182 0.00035 -0.00001 0.00212 0.00213 1.91395 A17 2.25126 -0.00033 0.00001 -0.00150 -0.00150 2.24975 A18 2.11996 -0.00003 0.00000 -0.00062 -0.00063 2.11932 A19 1.93412 0.00029 -0.00001 0.00178 0.00168 1.93580 A20 1.92628 -0.00110 0.00000 -0.00717 -0.00750 1.91877 A21 1.93292 -0.00045 0.00003 -0.00100 -0.00082 1.93209 A22 1.93747 0.00090 -0.00004 0.00466 0.00466 1.94213 A23 1.92473 0.00036 0.00000 0.00135 0.00144 1.92617 A24 1.88511 0.00057 0.00001 0.00286 0.00298 1.88809 A25 1.85564 -0.00020 -0.00001 -0.00026 -0.00032 1.85532 A26 1.92625 -0.00100 -0.00001 -0.00721 -0.00732 1.91894 A27 1.93140 0.00048 -0.00002 0.00353 0.00353 1.93493 A28 1.94026 -0.00013 0.00002 -0.00090 -0.00087 1.93939 A29 1.89366 0.00107 0.00000 0.00794 0.00799 1.90165 A30 1.91623 -0.00005 0.00002 -0.00181 -0.00179 1.91443 A31 1.85424 -0.00030 -0.00001 -0.00105 -0.00107 1.85317 A32 1.83356 0.00275 0.00009 0.03012 0.03032 1.86388 A33 1.78433 0.00120 0.00004 0.02098 0.02126 1.80559 A34 1.82962 0.00024 0.00002 0.00883 0.00906 1.83868 A35 1.96224 -0.00102 -0.00005 -0.02089 -0.02158 1.94066 A36 1.99115 -0.00105 -0.00004 -0.01249 -0.01321 1.97794 A37 2.03181 -0.00114 -0.00003 -0.01284 -0.01353 2.01828 A38 2.01870 -0.00104 -0.00001 -0.00854 -0.00869 2.01001 A39 2.11294 0.00038 0.00001 0.00304 0.00312 2.11605 A40 2.14806 0.00063 0.00001 0.00548 0.00556 2.15361 A41 2.01459 -0.00131 0.00000 -0.00885 -0.00903 2.00556 A42 2.14877 0.00068 0.00000 0.00536 0.00545 2.15422 A43 2.11640 0.00059 0.00001 0.00356 0.00365 2.12005 A44 1.87677 0.00077 0.00003 0.00780 0.00783 1.88460 A45 1.83144 -0.00063 -0.00001 0.00066 0.00089 1.83233 A46 1.86242 0.00224 0.00001 0.01821 0.01814 1.88056 A47 1.93468 -0.00020 -0.00004 -0.01120 -0.01155 1.92313 A48 1.95302 -0.00099 0.00000 -0.00602 -0.00607 1.94695 A49 1.99591 -0.00093 0.00001 -0.00646 -0.00657 1.98934 D1 -0.05481 -0.00149 -0.00006 -0.01642 -0.01640 -0.07120 D2 -2.34526 0.00160 0.00003 0.02578 0.02563 -2.31962 D3 1.94708 0.00175 -0.00002 0.01154 0.01151 1.95859 D4 3.07602 -0.00040 0.00015 -0.00225 -0.00201 3.07402 D5 0.78557 0.00269 0.00024 0.03994 0.04002 0.82560 D6 -1.20527 0.00284 0.00020 0.02570 0.02590 -1.17937 D7 0.10209 0.00170 0.00007 0.01597 0.01604 0.11813 D8 -3.02983 0.00072 -0.00012 0.00329 0.00309 -3.02674 D9 -0.00752 0.00078 0.00003 0.01093 0.01085 0.00333 D10 -2.14497 0.00286 0.00005 0.03247 0.03242 -2.11255 D11 2.03350 0.00222 0.00007 0.02746 0.02739 2.06089 D12 2.22638 -0.00263 -0.00006 -0.03510 -0.03499 2.19139 D13 0.08892 -0.00055 -0.00004 -0.01356 -0.01342 0.07550 D14 -2.01578 -0.00119 -0.00002 -0.01857 -0.01845 -2.03424 D15 -2.02018 -0.00119 -0.00003 -0.01331 -0.01329 -2.03346 D16 2.12555 0.00089 -0.00001 0.00823 0.00828 2.13384 D17 0.02085 0.00025 0.00001 0.00322 0.00325 0.02410 D18 -0.92868 -0.00109 -0.00006 -0.01510 -0.01520 -0.94388 D19 -2.98039 -0.00153 -0.00006 -0.01235 -0.01276 -2.99315 D20 1.17541 -0.00089 -0.00005 -0.01110 -0.01126 1.16415 D21 1.05228 -0.00034 -0.00002 -0.00628 -0.00612 1.04616 D22 -0.99944 -0.00078 -0.00002 -0.00354 -0.00368 -1.00311 D23 -3.12682 -0.00015 -0.00001 -0.00229 -0.00218 -3.12900 D24 -3.02758 -0.00011 -0.00005 -0.00749 -0.00736 -3.03494 D25 1.20389 -0.00055 -0.00005 -0.00474 -0.00492 1.19897 D26 -0.92349 0.00009 -0.00004 -0.00349 -0.00342 -0.92692 D27 0.06808 0.00015 0.00000 -0.00226 -0.00225 0.06583 D28 -3.09211 -0.00015 -0.00007 -0.00258 -0.00265 -3.09476 D29 2.27251 -0.00155 -0.00002 -0.02062 -0.02051 2.25200 D30 -0.88768 -0.00185 -0.00010 -0.02094 -0.02092 -0.90860 D31 -1.98537 0.00000 0.00003 -0.00167 -0.00173 -1.98710 D32 1.13762 -0.00030 -0.00004 -0.00199 -0.00213 1.13549 D33 -1.08422 0.00052 0.00003 0.00585 0.00608 -1.07814 D34 0.97648 0.00034 -0.00001 -0.00302 -0.00307 0.97341 D35 3.10084 0.00006 0.00000 -0.00106 -0.00105 3.09978 D36 0.90617 0.00072 0.00004 0.01063 0.01088 0.91705 D37 2.96687 0.00054 0.00000 0.00176 0.00172 2.96859 D38 -1.19195 0.00027 0.00001 0.00372 0.00374 -1.18821 D39 2.98439 0.00084 0.00007 0.01253 0.01287 2.99726 D40 -1.23809 0.00066 0.00003 0.00366 0.00372 -1.23437 D41 0.88627 0.00038 0.00005 0.00562 0.00574 0.89201 D42 -0.10736 -0.00116 -0.00004 -0.00854 -0.00857 -0.11592 D43 3.05119 -0.00088 0.00002 -0.00823 -0.00819 3.04300 D44 0.04727 -0.00063 -0.00002 -0.00922 -0.00927 0.03800 D45 2.14362 0.00037 -0.00003 -0.00170 -0.00178 2.14184 D46 -2.08339 0.00022 -0.00005 -0.00133 -0.00141 -2.08480 D47 2.18374 -0.00123 0.00001 -0.01310 -0.01310 2.17064 D48 -2.00310 -0.00023 -0.00001 -0.00558 -0.00561 -2.00871 D49 0.05308 -0.00038 -0.00003 -0.00521 -0.00525 0.04783 D50 -2.04233 -0.00120 -0.00001 -0.01112 -0.01108 -2.05341 D51 0.05402 -0.00020 -0.00002 -0.00360 -0.00359 0.05043 D52 2.11019 -0.00035 -0.00004 -0.00323 -0.00322 2.10697 D53 1.08550 -0.00307 -0.00006 -0.02514 -0.02507 1.06043 D54 -0.90721 -0.00265 -0.00004 -0.02450 -0.02446 -0.93167 D55 3.12524 -0.00043 -0.00003 -0.00164 -0.00161 3.12364 D56 -1.05577 -0.00200 -0.00010 -0.01994 -0.01994 -1.07572 D57 -3.04847 -0.00158 -0.00008 -0.01929 -0.01934 -3.06782 D58 0.98398 0.00064 -0.00007 0.00357 0.00352 0.98749 D59 -3.07675 -0.00228 -0.00010 -0.02198 -0.02204 -3.09879 D60 1.21373 -0.00186 -0.00008 -0.02133 -0.02143 1.19230 D61 -1.03700 0.00036 -0.00007 0.00153 0.00142 -1.03558 D62 -1.08787 0.00084 -0.00002 0.00604 0.00607 -1.08179 D63 0.83882 0.00329 0.00006 0.03763 0.03741 0.87623 D64 -3.08172 -0.00060 -0.00008 -0.01679 -0.01672 -3.09845 D65 3.07641 0.00018 0.00002 0.00107 0.00117 3.07758 D66 -1.28008 0.00263 0.00009 0.03266 0.03251 -1.24758 D67 1.08256 -0.00126 -0.00004 -0.02176 -0.02163 1.06093 D68 1.05689 -0.00002 0.00002 -0.00114 -0.00105 1.05584 D69 2.98358 0.00242 0.00009 0.03045 0.03029 3.01387 D70 -0.93696 -0.00147 -0.00004 -0.02397 -0.02385 -0.96081 D71 1.04564 0.00003 0.00006 -0.00097 -0.00101 1.04463 D72 -2.00887 0.00045 -0.00001 -0.00100 -0.00107 -2.00994 D73 -0.91175 -0.00337 -0.00005 -0.03853 -0.03834 -0.95009 D74 2.31693 -0.00296 -0.00012 -0.03856 -0.03840 2.27853 D75 3.02810 0.00057 0.00009 0.01721 0.01713 3.04523 D76 -0.02642 0.00098 0.00002 0.01718 0.01707 -0.00934 D77 -0.00414 0.00049 0.00000 0.00767 0.00777 0.00363 D78 -3.05768 0.00103 -0.00006 0.00667 0.00666 -3.05101 D79 3.04843 0.00005 0.00007 0.00754 0.00767 3.05610 D80 -0.00511 0.00059 0.00001 0.00654 0.00657 0.00146 D81 -1.09121 0.00227 0.00004 0.02207 0.02209 -1.06912 D82 0.92982 0.00274 0.00005 0.02621 0.02621 0.95603 D83 -3.12584 0.00043 0.00003 0.00288 0.00291 -3.12292 D84 1.96411 0.00175 0.00009 0.02317 0.02328 1.98739 D85 -2.29805 0.00221 0.00010 0.02730 0.02740 -2.27065 D86 -0.07052 -0.00009 0.00009 0.00398 0.00411 -0.06641 Item Value Threshold Converged? Maximum Force 0.033031 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.102755 0.001800 NO RMS Displacement 0.021187 0.001200 NO Predicted change in Energy=-1.176220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410275 1.160848 -0.154198 2 6 0 0.143491 0.775102 -0.872339 3 6 0 0.141360 -0.754286 -0.880256 4 6 0 1.416590 -1.137115 -0.155088 5 8 0 2.052379 0.009896 0.311579 6 1 0 0.045411 1.285754 -1.829622 7 1 0 0.114184 -1.230319 -1.862502 8 8 0 1.868465 -2.228220 0.047445 9 8 0 1.872339 2.249080 0.040043 10 6 0 -1.024057 -0.813197 1.395745 11 6 0 -1.009813 0.739153 1.437891 12 6 0 -1.173311 1.305724 0.012755 13 6 0 -2.339363 0.679762 -0.688212 14 6 0 -2.325165 -0.657415 -0.733315 15 6 0 -1.142731 -1.300083 -0.067739 16 1 0 -1.821469 1.119809 2.067465 17 1 0 -0.080214 1.113325 1.879242 18 1 0 -0.120742 -1.221341 1.860998 19 1 0 -1.870157 -1.218132 1.960081 20 1 0 -3.087426 1.287468 -1.191082 21 1 0 -3.059198 -1.245887 -1.277218 22 1 0 -1.136976 -2.390255 -0.129500 23 1 0 -1.127938 2.394614 -0.026917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506409 0.000000 3 C 2.409365 1.529410 0.000000 4 C 2.297972 2.406617 1.516126 0.000000 5 O 1.397833 2.372985 2.378327 1.391992 0.000000 6 H 2.164602 1.089392 2.252169 3.248768 3.200075 7 H 3.211827 2.236738 1.091858 2.149468 3.165654 8 O 3.425840 3.583502 2.452754 1.198216 2.261141 9 O 1.198116 2.448258 3.586564 3.422295 2.262762 10 C 3.496448 3.005007 2.557704 2.909770 3.364128 11 C 2.927354 2.582357 2.988204 3.456211 3.343264 12 C 2.593025 1.672998 2.601821 3.564158 3.489061 13 C 3.817905 2.491497 2.871822 4.206239 4.553647 14 C 4.194636 2.857568 2.472797 3.816437 4.549726 15 C 3.547040 2.570630 1.614611 2.565991 3.473997 16 H 3.921943 3.552793 4.006743 4.529732 4.395650 17 H 2.521645 2.781302 3.339445 3.382809 2.867590 18 H 3.475609 3.395105 2.793083 2.536747 2.939235 19 H 4.570662 4.006290 3.511248 3.909374 4.428532 20 H 4.617409 3.286782 3.832810 5.219008 5.505250 21 H 5.199013 3.808614 3.262334 4.615591 5.498135 22 H 4.370290 3.494409 2.207753 2.844594 4.015877 23 H 2.825049 2.225779 3.500697 4.354786 3.989471 6 7 8 9 10 6 H 0.000000 7 H 2.517228 0.000000 8 O 4.381201 2.778706 0.000000 9 O 2.785913 4.337857 4.477308 0.000000 10 C 3.994039 3.476457 3.490972 4.427705 0.000000 11 C 3.476911 4.004345 4.361551 3.541279 1.552987 12 C 2.209081 3.406721 4.662872 3.188518 2.534712 13 C 2.712414 3.323741 5.167530 4.553191 2.881290 14 C 3.255369 2.748401 4.545718 5.163800 2.500010 15 C 3.347008 2.192231 3.153095 4.658199 1.546909 16 H 4.324357 4.971367 5.376374 4.362328 2.196266 17 H 3.714995 4.419401 4.280041 2.912912 2.199112 18 H 4.464729 3.730914 2.873974 4.396825 1.094997 19 H 4.929573 4.306958 4.319230 5.451089 1.094684 20 H 3.197249 4.127997 6.201199 5.199964 3.919434 21 H 4.043878 3.226941 5.196304 6.186277 3.387293 22 H 4.219182 2.431902 3.015003 5.532464 2.196870 23 H 2.419931 4.248810 5.509497 3.004551 3.510671 11 12 13 14 15 11 C 0.000000 12 C 1.542319 0.000000 13 C 2.508295 1.497619 0.000000 14 C 2.897359 2.395267 1.338012 0.000000 15 C 2.538320 2.607229 2.395141 1.501388 0.000000 16 H 1.095467 2.162522 2.838241 3.355085 3.297825 17 H 1.094966 2.171555 3.447253 3.873084 3.277836 18 H 2.193856 3.303023 3.877492 3.450790 2.184190 19 H 2.200871 3.263053 3.291749 2.788515 2.155903 20 H 3.395382 2.261281 1.087098 2.138495 3.426246 21 H 3.938550 3.425101 2.138507 1.086708 2.266853 22 H 3.502296 3.698895 3.344084 2.186121 1.091936 23 H 2.213632 1.090557 2.201268 3.353689 3.694952 16 17 18 19 20 16 H 0.000000 17 H 1.751411 0.000000 18 H 2.901049 2.335089 0.000000 19 H 2.340911 2.940429 1.752221 0.000000 20 H 3.499840 4.301225 4.940701 4.205901 0.000000 21 H 4.279648 4.939986 4.299246 3.448868 2.534977 22 H 4.197110 4.174550 2.522137 2.505549 4.296145 23 H 2.548048 2.524454 4.201642 4.189389 2.533899 21 22 23 21 H 0.000000 22 H 2.514313 0.000000 23 H 4.306538 4.785978 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 1.428085 1.146884 -0.200525 2 6 0 0.137699 0.771962 -0.881411 3 6 0 0.121979 -0.757351 -0.888288 4 6 0 1.414296 -1.151047 -0.200132 5 8 0 2.073339 -0.009464 0.247185 6 1 0 0.016382 1.283085 -1.835775 7 1 0 0.062190 -1.233506 -1.869030 8 8 0 1.862303 -2.245986 -0.010083 9 8 0 1.905073 2.231105 -0.020448 10 6 0 -0.977457 -0.805188 1.420564 11 6 0 -0.948438 0.746993 1.461290 12 6 0 -1.148214 1.314427 0.041130 13 6 0 -2.339514 0.698423 -0.625356 14 6 0 -2.338312 -0.638844 -0.669999 15 6 0 -1.142744 -1.291579 -0.038555 16 1 0 -1.738151 1.134979 2.113876 17 1 0 -0.003205 1.113186 1.875281 18 1 0 -0.064639 -1.221043 1.859707 19 1 0 -1.810352 -1.202487 2.009438 20 1 0 -3.096499 1.312459 -1.106726 21 1 0 -3.092911 -1.221079 -1.192028 22 1 0 -1.148306 -2.381784 -0.099762 23 1 0 -1.094499 2.402863 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591878 0.9197199 0.6837838 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 833.2640850310 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) = -612.748770479 A.U. after 13 cycles Convg = 0.3134D-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 0.006255619 -0.000156017 -0.005396919 2 6 -0.025524620 0.008566044 0.018513892 3 6 -0.011904036 -0.005609833 0.008470724 4 6 0.002648933 -0.000188017 -0.003043036 5 8 -0.000202746 0.000831597 -0.000645937 6 1 0.005473681 -0.003138771 -0.002834586 7 1 0.002949228 0.002765004 -0.001706280 8 8 -0.000486294 0.000033521 0.000702559 9 8 -0.001278636 0.000240318 0.001565432 10 6 -0.003176044 -0.000790547 0.001402369 11 6 -0.004369110 0.002187409 0.002716265 12 6 0.028206132 -0.010781732 -0.016849260 13 6 -0.003793727 0.004009667 -0.001122636 14 6 -0.002246838 -0.002006799 -0.000602713 15 6 0.015372756 0.003845903 -0.008116350 16 1 -0.000202214 -0.000561675 -0.000227228 17 1 -0.000293996 0.000269926 0.000536870 18 1 -0.000228391 -0.001056609 -0.000394193 19 1 -0.000302139 0.001369956 0.000456267 20 1 -0.000871756 0.000100955 0.001461501 21 1 -0.000941782 -0.000376756 0.001683894 22 1 -0.001123733 -0.000200344 0.000816133 23 1 -0.003960287 0.000646800 0.002613233 ------------------------------------------------------------------- Cartesian Forces: Max 0.028206132 RMS 0.006707278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017560736 RMS 0.001998021 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 2 4 5 DE= -9.76D-03 DEPred=-1.18D-02 R= 8.29D-01 SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.2426D-01 8.8760D-01 Trust test= 8.29D-01 RLast= 2.96D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03681 0.00416 0.00712 0.00863 0.01139 Eigenvalues --- 0.01348 0.01637 0.01871 0.01998 0.02104 Eigenvalues --- 0.02806 0.03239 0.03359 0.03643 0.04157 Eigenvalues --- 0.04654 0.04791 0.04973 0.05106 0.05435 Eigenvalues --- 0.05702 0.05838 0.06695 0.07307 0.07695 Eigenvalues --- 0.07736 0.07901 0.07917 0.08531 0.09112 Eigenvalues --- 0.10640 0.11998 0.12102 0.15495 0.15949 Eigenvalues --- 0.16041 0.19221 0.22503 0.24646 0.25001 Eigenvalues --- 0.25043 0.26638 0.27497 0.28751 0.30245 Eigenvalues --- 0.30551 0.32387 0.34047 0.34164 0.34226 Eigenvalues --- 0.34259 0.34509 0.34772 0.34822 0.34976 Eigenvalues --- 0.35140 0.35171 0.35264 0.42377 0.45131 Eigenvalues --- 0.50162 1.05164 1.05263 RFO step: Lambda=-3.79795242D-02 EMin=-3.68140179D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.95D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.84D-04. Quartic linear search produced a step of 0.89424. Iteration 1 RMS(Cart)= 0.08038071 RMS(Int)= 0.00571394 Iteration 2 RMS(Cart)= 0.00808810 RMS(Int)= 0.00187057 Iteration 3 RMS(Cart)= 0.00003381 RMS(Int)= 0.00187042 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00187042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84670 0.00195 0.01126 0.00106 0.01357 2.86027 R2 2.64152 -0.00092 -0.00326 0.00218 -0.00153 2.63999 R3 2.26411 -0.00002 -0.00103 0.00051 -0.00052 2.26359 R4 2.89017 0.00197 0.01875 -0.04516 -0.02620 2.86396 R5 2.05865 0.00053 0.00198 -0.00099 0.00099 2.05964 R6 3.16151 -0.01756 -0.19913 -0.05433 -0.25347 2.90804 R7 2.86506 0.00080 0.00386 -0.01195 -0.00872 2.85634 R8 2.06331 0.00026 0.00124 -0.00306 -0.00182 2.06149 R9 3.05117 -0.00963 -0.07371 0.31785 0.24353 3.29470 R10 2.63048 0.00017 0.00007 0.00633 0.00486 2.63534 R11 2.26430 -0.00010 -0.00070 0.00108 0.00038 2.26468 R12 2.93472 -0.00027 -0.00111 0.01153 0.01133 2.94605 R13 2.92323 0.00096 0.00401 0.00292 0.00545 2.92869 R14 2.06924 0.00004 0.00024 -0.00250 -0.00226 2.06698 R15 2.06865 -0.00004 -0.00041 0.00251 0.00210 2.07075 R16 2.91456 0.00138 0.01076 0.01141 0.02427 2.93883 R17 2.07013 -0.00018 -0.00110 0.00092 -0.00018 2.06995 R18 2.06919 0.00006 0.00021 -0.00207 -0.00186 2.06733 R19 2.83009 0.00175 0.01822 0.01035 0.02918 2.85927 R20 2.06085 0.00039 0.00140 -0.00030 0.00110 2.06195 R21 2.52848 0.00035 -0.00491 0.01670 0.01187 2.54034 R22 2.05432 -0.00002 0.00009 0.00119 0.00127 2.05559 R23 2.83721 0.00131 0.01124 0.00270 0.01340 2.85061 R24 2.05358 0.00000 -0.00038 -0.00058 -0.00096 2.05262 R25 2.06346 0.00015 0.00112 -0.00079 0.00033 2.06379 A1 1.91165 0.00035 0.00365 -0.01001 -0.00584 1.90581 A2 2.25775 -0.00056 -0.00478 0.00530 -0.00224 2.25551 A3 2.11378 0.00020 0.00117 0.00441 0.00266 2.11643 A4 1.83351 -0.00071 -0.00766 0.00705 -0.00370 1.82982 A5 1.95475 -0.00180 -0.01706 -0.06518 -0.08743 1.86732 A6 1.90547 0.00168 0.01435 0.04578 0.05802 1.96350 A7 2.05338 -0.00159 -0.01518 -0.05659 -0.07678 1.97660 A8 1.89527 0.00155 0.01921 0.03381 0.05157 1.94683 A9 1.81868 0.00125 0.01102 0.04536 0.06100 1.87968 A10 1.82229 -0.00037 -0.00070 0.01011 0.01081 1.83310 A11 2.02714 -0.00088 -0.00778 -0.02751 -0.03454 1.99260 A12 1.91403 -0.00026 -0.00650 -0.04426 -0.05159 1.86244 A13 1.91892 -0.00120 -0.01101 -0.01694 -0.03041 1.88850 A14 1.92078 0.00167 0.01567 0.04766 0.06341 1.98419 A15 1.86036 0.00115 0.01147 0.03410 0.04436 1.90472 A16 1.91395 0.00039 0.00191 -0.00564 -0.00439 1.90957 A17 2.24975 -0.00024 -0.00135 0.00662 0.00558 2.25533 A18 2.11932 -0.00015 -0.00057 -0.00113 -0.00140 2.11792 A19 1.93580 0.00021 0.00150 -0.00488 -0.00376 1.93204 A20 1.91877 -0.00056 -0.00671 0.00357 -0.00554 1.91323 A21 1.93209 -0.00008 -0.00074 0.02437 0.02500 1.95709 A22 1.94213 0.00025 0.00417 -0.03058 -0.02625 1.91588 A23 1.92617 -0.00007 0.00129 -0.01028 -0.00825 1.91792 A24 1.88809 0.00053 0.00266 0.01252 0.01576 1.90385 A25 1.85532 -0.00002 -0.00029 -0.00024 -0.00076 1.85456 A26 1.91894 -0.00079 -0.00654 -0.00613 -0.01124 1.90770 A27 1.93493 0.00038 0.00316 -0.01595 -0.01333 1.92160 A28 1.93939 -0.00012 -0.00077 0.01353 0.01255 1.95194 A29 1.90165 0.00071 0.00715 0.00740 0.01408 1.91573 A30 1.91443 0.00003 -0.00160 0.00532 0.00319 1.91762 A31 1.85317 -0.00016 -0.00096 -0.00392 -0.00465 1.84852 A32 1.86388 0.00221 0.02711 0.08045 0.10869 1.97256 A33 1.80559 0.00164 0.01901 0.03649 0.05848 1.86407 A34 1.83868 0.00112 0.00810 0.03413 0.04442 1.88310 A35 1.94066 -0.00147 -0.01930 -0.04883 -0.07507 1.86559 A36 1.97794 -0.00122 -0.01181 -0.03443 -0.05592 1.92202 A37 2.01828 -0.00141 -0.01210 -0.04121 -0.06123 1.95705 A38 2.01001 -0.00114 -0.00777 -0.00662 -0.01405 1.99596 A39 2.11605 0.00048 0.00279 0.00628 0.00819 2.12424 A40 2.15361 0.00066 0.00497 0.00472 0.00887 2.16248 A41 2.00556 -0.00075 -0.00807 0.00114 -0.00761 1.99795 A42 2.15422 0.00053 0.00487 0.00009 0.00470 2.15892 A43 2.12005 0.00021 0.00327 0.00269 0.00573 2.12578 A44 1.88460 0.00098 0.00700 0.01935 0.02528 1.90988 A45 1.83233 0.00044 0.00079 -0.01837 -0.01535 1.81698 A46 1.88056 0.00139 0.01622 0.02556 0.04068 1.92124 A47 1.92313 -0.00118 -0.01033 -0.03855 -0.05138 1.87175 A48 1.94695 -0.00059 -0.00543 0.00645 0.00098 1.94793 A49 1.98934 -0.00078 -0.00587 0.00712 0.00102 1.99037 D1 -0.07120 -0.00119 -0.01466 -0.04888 -0.06256 -0.13377 D2 -2.31962 0.00255 0.02292 0.06150 0.08223 -2.23739 D3 1.95859 0.00103 0.01029 0.01558 0.02642 1.98501 D4 3.07402 -0.00062 -0.00179 0.04738 0.04641 3.12043 D5 0.82560 0.00312 0.03579 0.15776 0.19121 1.01680 D6 -1.17937 0.00160 0.02316 0.11184 0.13540 -1.04398 D7 0.11813 0.00116 0.01434 0.03783 0.05146 0.16959 D8 -3.02674 0.00065 0.00276 -0.04909 -0.04726 -3.07401 D9 0.00333 0.00078 0.00970 0.03991 0.04890 0.05223 D10 -2.11255 0.00310 0.02899 0.07041 0.09901 -2.01354 D11 2.06089 0.00240 0.02449 0.07968 0.10301 2.16391 D12 2.19139 -0.00331 -0.03129 -0.08056 -0.10959 2.08180 D13 0.07550 -0.00100 -0.01200 -0.05006 -0.05947 0.01603 D14 -2.03424 -0.00169 -0.01650 -0.04080 -0.05548 -2.08971 D15 -2.03346 -0.00152 -0.01188 -0.03247 -0.04399 -2.07746 D16 2.13384 0.00079 0.00741 -0.00198 0.00612 2.13996 D17 0.02410 0.00010 0.00291 0.00729 0.01012 0.03422 D18 -0.94388 -0.00119 -0.01360 -0.07053 -0.08429 -1.02817 D19 -2.99315 -0.00124 -0.01141 -0.06665 -0.08164 -3.07479 D20 1.16415 -0.00092 -0.01007 -0.05265 -0.06293 1.10122 D21 1.04616 -0.00033 -0.00548 -0.02030 -0.02373 1.02243 D22 -1.00311 -0.00038 -0.00329 -0.01643 -0.02108 -1.02419 D23 -3.12900 -0.00006 -0.00195 -0.00243 -0.00237 -3.13137 D24 -3.03494 -0.00060 -0.00659 -0.04169 -0.04671 -3.08165 D25 1.19897 -0.00065 -0.00440 -0.03781 -0.04405 1.15492 D26 -0.92692 -0.00033 -0.00306 -0.02381 -0.02534 -0.95226 D27 0.06583 -0.00018 -0.00201 -0.01944 -0.02121 0.04462 D28 -3.09476 0.00002 -0.00237 -0.02892 -0.03154 -3.12630 D29 2.25200 -0.00216 -0.01835 -0.05601 -0.07263 2.17937 D30 -0.90860 -0.00196 -0.01870 -0.06549 -0.08295 -0.99155 D31 -1.98710 -0.00048 -0.00155 0.00381 0.00212 -1.98498 D32 1.13549 -0.00028 -0.00191 -0.00567 -0.00820 1.12729 D33 -1.07814 0.00064 0.00544 0.02995 0.03766 -1.04048 D34 0.97341 -0.00003 -0.00275 -0.01463 -0.01764 0.95577 D35 3.09978 0.00001 -0.00094 -0.00314 -0.00390 3.09589 D36 0.91705 0.00098 0.00973 0.04377 0.05481 0.97186 D37 2.96859 0.00031 0.00154 -0.00081 -0.00049 2.96811 D38 -1.18821 0.00035 0.00335 0.01068 0.01325 -1.17496 D39 2.99726 0.00113 0.01151 0.06942 0.08436 3.08163 D40 -1.23437 0.00046 0.00333 0.02484 0.02906 -1.20531 D41 0.89201 0.00050 0.00513 0.03633 0.04281 0.93481 D42 -0.11592 -0.00063 -0.00766 -0.01090 -0.01854 -0.13446 D43 3.04300 -0.00082 -0.00732 -0.00236 -0.00927 3.03373 D44 0.03800 -0.00047 -0.00829 -0.02031 -0.02890 0.00910 D45 2.14184 0.00015 -0.00159 -0.02539 -0.02712 2.11472 D46 -2.08480 0.00011 -0.00126 -0.03185 -0.03356 -2.11837 D47 2.17064 -0.00099 -0.01171 -0.01461 -0.02637 2.14427 D48 -2.00871 -0.00038 -0.00502 -0.01969 -0.02459 -2.03330 D49 0.04783 -0.00042 -0.00469 -0.02615 -0.03103 0.01680 D50 -2.05341 -0.00092 -0.00991 -0.01869 -0.02839 -2.08179 D51 0.05043 -0.00030 -0.00321 -0.02377 -0.02661 0.02382 D52 2.10697 -0.00034 -0.00288 -0.03023 -0.03305 2.07392 D53 1.06043 -0.00190 -0.02242 -0.05124 -0.07246 0.98797 D54 -0.93167 -0.00235 -0.02188 -0.02002 -0.04101 -0.97268 D55 3.12364 0.00006 -0.00144 -0.00423 -0.00478 3.11886 D56 -1.07572 -0.00138 -0.01783 -0.07742 -0.09465 -1.17037 D57 -3.06782 -0.00183 -0.01730 -0.04620 -0.06320 -3.13102 D58 0.98749 0.00059 0.00315 -0.03042 -0.02697 0.96052 D59 -3.09879 -0.00161 -0.01971 -0.07869 -0.09819 3.08621 D60 1.19230 -0.00206 -0.01917 -0.04747 -0.06674 1.12556 D61 -1.03558 0.00036 0.00127 -0.03168 -0.03051 -1.06609 D62 -1.08179 0.00077 0.00543 -0.00655 -0.00123 -1.08302 D63 0.87623 0.00319 0.03345 0.05635 0.08646 0.96269 D64 -3.09845 -0.00131 -0.01496 -0.07949 -0.09198 3.09276 D65 3.07758 0.00034 0.00105 0.01227 0.01339 3.09097 D66 -1.24758 0.00276 0.02907 0.07517 0.10107 -1.14650 D67 1.06093 -0.00174 -0.01934 -0.06067 -0.07737 0.98356 D68 1.05584 0.00012 -0.00094 0.00984 0.00914 1.06498 D69 3.01387 0.00254 0.02708 0.07274 0.09683 3.11070 D70 -0.96081 -0.00196 -0.02133 -0.06310 -0.08162 -1.04243 D71 1.04463 -0.00036 -0.00090 0.03693 0.03594 1.08057 D72 -2.00994 -0.00039 -0.00096 -0.01739 -0.01827 -2.02821 D73 -0.95009 -0.00316 -0.03428 -0.05436 -0.08535 -1.03543 D74 2.27853 -0.00318 -0.03434 -0.10868 -0.13956 2.13897 D75 3.04523 0.00135 0.01532 0.08158 0.09463 3.13986 D76 -0.00934 0.00133 0.01527 0.02727 0.04042 0.03108 D77 0.00363 0.00035 0.00694 0.01049 0.01858 0.02220 D78 -3.05101 0.00035 0.00596 -0.04025 -0.03378 -3.08479 D79 3.05610 0.00036 0.00686 0.06619 0.07407 3.13017 D80 0.00146 0.00036 0.00588 0.01545 0.02171 0.02317 D81 -1.06912 0.00161 0.01975 0.03383 0.05321 -1.01591 D82 0.95603 0.00243 0.02344 0.02810 0.05123 1.00725 D83 -3.12292 0.00005 0.00261 0.01068 0.01297 -3.10995 D84 1.98739 0.00162 0.02082 0.08334 0.10442 2.09181 D85 -2.27065 0.00244 0.02450 0.07761 0.10244 -2.16821 D86 -0.06641 0.00006 0.00367 0.06018 0.06419 -0.00223 Item Value Threshold Converged? Maximum Force 0.017561 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.315166 0.001800 NO RMS Displacement 0.082937 0.001200 NO Predicted change in Energy=-1.329513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462237 1.192898 -0.229229 2 6 0 0.143201 0.767141 -0.837365 3 6 0 0.211619 -0.745847 -0.892671 4 6 0 1.530215 -1.102483 -0.245534 5 8 0 2.154376 0.060052 0.205839 6 1 0 0.081700 1.231315 -1.821579 7 1 0 0.205888 -1.156537 -1.903290 8 8 0 2.023643 -2.181296 -0.075534 9 8 0 1.872846 2.295905 -0.006514 10 6 0 -1.130829 -0.833103 1.437421 11 6 0 -1.055459 0.724026 1.447299 12 6 0 -1.066302 1.248528 -0.016705 13 6 0 -2.300264 0.676383 -0.679534 14 6 0 -2.348149 -0.666946 -0.696569 15 6 0 -1.178224 -1.342540 -0.025483 16 1 0 -1.908230 1.138703 1.995628 17 1 0 -0.161838 1.084913 1.964990 18 1 0 -0.287521 -1.289844 1.963363 19 1 0 -2.034633 -1.163801 1.961387 20 1 0 -3.057487 1.316204 -1.127298 21 1 0 -3.138404 -1.235730 -1.178042 22 1 0 -1.208507 -2.433292 -0.070730 23 1 0 -1.063942 2.339636 -0.024596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513590 0.000000 3 C 2.400611 1.515544 0.000000 4 C 2.296445 2.401992 1.511512 0.000000 5 O 1.397025 2.373410 2.372868 1.394562 0.000000 6 H 2.107828 1.089915 2.188360 3.166816 3.127022 7 H 3.146544 2.200151 1.090894 2.122479 3.118512 8 O 3.424030 3.579068 2.451868 1.198419 2.262720 9 O 1.197842 2.453386 3.577318 3.423969 2.263490 10 C 3.688684 3.059181 2.690559 3.160072 3.620371 11 C 3.060944 2.580375 3.039979 3.589920 3.505013 12 C 2.538064 1.538867 2.525457 3.510201 3.440169 13 C 3.824393 2.450239 2.894430 4.245620 4.583401 14 C 4.265732 2.878065 2.568481 3.928719 4.649258 15 C 3.666332 2.618410 1.743480 2.727946 3.623120 16 H 4.038933 3.517425 4.048156 4.676390 4.568544 17 H 2.732010 2.836763 3.414291 3.540361 3.083796 18 H 3.746081 3.501541 2.949917 2.866792 3.297570 19 H 4.751940 4.037885 3.655952 4.193137 4.703994 20 H 4.609733 3.260358 3.872230 5.260662 5.524372 21 H 5.288136 3.859597 3.397658 4.762702 5.622072 22 H 4.506356 3.557754 2.353681 3.049952 4.195502 23 H 2.781810 2.142552 3.449756 4.315860 3.950591 6 7 8 9 10 6 H 0.000000 7 H 2.392475 0.000000 8 O 4.297177 2.773996 0.000000 9 O 2.763334 4.277366 4.480271 0.000000 10 C 4.043900 3.612723 3.749312 4.571400 0.000000 11 C 3.498004 4.044003 4.498975 3.627581 1.558983 12 C 2.139105 3.310892 4.616807 3.120207 2.540047 13 C 2.699253 3.337360 5.217980 4.526660 2.850899 14 C 3.282256 2.866876 4.668137 5.203024 2.462395 15 C 3.382025 2.340197 3.310282 4.748438 1.549794 16 H 4.305748 4.993914 5.547227 4.432181 2.191796 17 H 3.797216 4.485857 4.428113 3.081115 2.212704 18 H 4.562713 3.900286 3.208312 4.626575 1.093799 19 H 4.952401 4.467182 4.653380 5.577687 1.095794 20 H 3.216166 4.167281 6.257523 5.150161 3.861259 21 H 4.107252 3.422944 5.362494 6.241598 3.321613 22 H 4.261390 2.643651 3.241961 5.644835 2.200263 23 H 2.402086 4.167155 5.474906 2.937170 3.494030 11 12 13 14 15 11 C 0.000000 12 C 1.555163 0.000000 13 C 2.464798 1.513061 0.000000 14 C 2.863918 2.402996 1.344291 0.000000 15 C 2.540640 2.593499 2.400585 1.508478 0.000000 16 H 1.095373 2.184122 2.742976 3.271364 3.282433 17 H 1.093984 2.184477 3.425386 3.864306 3.299629 18 H 2.216240 3.312175 3.860323 3.421905 2.179826 19 H 2.187912 3.266474 3.229753 2.722111 2.170954 20 H 3.314717 2.280968 1.087773 2.149785 3.437229 21 H 3.882232 3.437128 2.146431 1.086202 2.276423 22 H 3.506635 3.684962 3.351516 2.193271 1.092110 23 H 2.185577 1.091139 2.173441 3.337705 3.683949 16 17 18 19 20 16 H 0.000000 17 H 1.747489 0.000000 18 H 2.919860 2.378081 0.000000 19 H 2.306226 2.926446 1.751654 0.000000 20 H 3.332411 4.242703 4.900652 4.091043 0.000000 21 H 4.150113 4.911617 4.242510 3.328588 2.553721 22 H 4.185523 4.197313 2.508630 2.534481 4.312051 23 H 2.497272 2.519241 4.210456 4.142516 2.497516 21 22 23 21 H 0.000000 22 H 2.526815 0.000000 23 H 4.291512 4.775340 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 1.495051 1.130012 -0.174435 2 6 0 0.179148 0.749899 -0.818540 3 6 0 0.193298 -0.764844 -0.865733 4 6 0 1.478801 -1.166370 -0.179492 5 8 0 2.132230 -0.025259 0.284944 6 1 0 0.162975 1.210992 -1.805985 7 1 0 0.201337 -1.180196 -1.874429 8 8 0 1.927060 -2.261699 0.008996 9 8 0 1.939504 2.218313 0.055537 10 6 0 -1.217547 -0.790840 1.425107 11 6 0 -1.085138 0.762499 1.430851 12 6 0 -1.034762 1.279571 -0.034970 13 6 0 -2.269516 0.749766 -0.730704 14 6 0 -2.366383 -0.590968 -0.743675 15 6 0 -1.241831 -1.305648 -0.036482 16 1 0 -1.937376 1.211015 1.952737 17 1 0 -0.193993 1.092954 1.972572 18 1 0 -0.407037 -1.275561 1.976937 19 1 0 -2.147544 -1.085437 1.924189 20 1 0 -2.989521 1.414678 -1.202652 21 1 0 -3.162974 -1.132788 -1.245378 22 1 0 -1.310997 -2.394768 -0.078169 23 1 0 -0.991956 2.369801 -0.047203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601995 0.8796716 0.6626073 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 826.5213241608 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) = -612.743458558 A.U. after 13 cycles Convg = 0.8344D-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 0.000039093 -0.002108837 0.016051334 2 6 0.007588033 0.002712020 -0.007173087 3 6 -0.029915209 -0.019057622 0.022540650 4 6 -0.003677818 -0.002832240 0.006240289 5 8 0.002700727 0.002154964 -0.005797865 6 1 -0.001030644 0.000465164 -0.003588694 7 1 -0.004707921 -0.002512320 0.000614105 8 8 0.000119075 0.000423837 -0.000315152 9 8 0.000760582 -0.000258371 -0.003742358 10 6 0.006036624 0.001878014 -0.001739189 11 6 0.004985417 -0.004002663 -0.001500518 12 6 -0.016765805 0.010330066 0.006737514 13 6 -0.000575617 -0.005564676 -0.002553977 14 6 0.003997011 0.004844583 -0.003622558 15 6 0.023532527 0.012269905 -0.018786775 16 1 0.000184499 0.001164150 -0.003173242 17 1 0.002317519 -0.001067440 0.000625837 18 1 0.002247365 0.000955272 0.000919263 19 1 0.000203782 -0.001739327 -0.002321263 20 1 0.000480852 -0.000351826 0.000692622 21 1 -0.000749519 -0.000762873 0.001159914 22 1 0.003102383 0.001097345 -0.002269081 23 1 -0.000872958 0.001962877 0.001002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.029915209 RMS 0.007646344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041962621 RMS 0.004060035 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 2 4 6 5 ITU= 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66420. Iteration 1 RMS(Cart)= 0.05458946 RMS(Int)= 0.00128660 Iteration 2 RMS(Cart)= 0.00183598 RMS(Int)= 0.00038909 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00038909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 0.00350 -0.00901 0.00000 -0.00928 2.85099 R2 2.63999 -0.00091 0.00101 0.00000 0.00110 2.64109 R3 2.26359 -0.00068 0.00034 0.00000 0.00034 2.26394 R4 2.86396 0.00597 0.01740 0.00000 0.01738 2.88135 R5 2.05964 0.00350 -0.00066 0.00000 -0.00066 2.05898 R6 2.90804 0.00359 0.16835 0.00000 0.16839 3.07643 R7 2.85634 0.00084 0.00579 0.00000 0.00593 2.86228 R8 2.06149 0.00040 0.00121 0.00000 0.00121 2.06270 R9 3.29470 -0.04196 -0.16175 0.00000 -0.16164 3.13306 R10 2.63534 0.00233 -0.00323 0.00000 -0.00290 2.63244 R11 2.26468 -0.00037 -0.00026 0.00000 -0.00026 2.26443 R12 2.94605 -0.00235 -0.00753 0.00000 -0.00772 2.93833 R13 2.92869 -0.00221 -0.00362 0.00000 -0.00331 2.92538 R14 2.06698 0.00177 0.00150 0.00000 0.00150 2.06848 R15 2.07075 -0.00075 -0.00139 0.00000 -0.00139 2.06936 R16 2.93883 -0.00412 -0.01612 0.00000 -0.01657 2.92226 R17 2.06995 -0.00129 0.00012 0.00000 0.00012 2.07007 R18 2.06733 0.00184 0.00123 0.00000 0.00123 2.06856 R19 2.85927 0.00070 -0.01938 0.00000 -0.01953 2.83975 R20 2.06195 0.00195 -0.00073 0.00000 -0.00073 2.06122 R21 2.54034 -0.00104 -0.00788 0.00000 -0.00790 2.53244 R22 2.05559 -0.00083 -0.00085 0.00000 -0.00085 2.05475 R23 2.85061 0.00191 -0.00890 0.00000 -0.00877 2.84184 R24 2.05262 0.00043 0.00064 0.00000 0.00064 2.05326 R25 2.06379 -0.00109 -0.00022 0.00000 -0.00022 2.06357 A1 1.90581 -0.00083 0.00388 0.00000 0.00378 1.90959 A2 2.25551 -0.00015 0.00149 0.00000 0.00210 2.25761 A3 2.11643 0.00126 -0.00176 0.00000 -0.00114 2.11529 A4 1.82982 0.00049 0.00245 0.00000 0.00311 1.83293 A5 1.86732 0.00185 0.05807 0.00000 0.05915 1.92647 A6 1.96350 0.00008 -0.03854 0.00000 -0.03814 1.92536 A7 1.97660 0.00001 0.05100 0.00000 0.05202 2.02862 A8 1.94683 -0.00366 -0.03425 0.00000 -0.03393 1.91290 A9 1.87968 0.00141 -0.04051 0.00000 -0.04150 1.83818 A10 1.83310 -0.00168 -0.00718 0.00000 -0.00749 1.82561 A11 1.99260 -0.00075 0.02294 0.00000 0.02277 2.01537 A12 1.86244 0.00616 0.03427 0.00000 0.03448 1.89692 A13 1.88850 0.00279 0.02020 0.00000 0.02072 1.90922 A14 1.98419 -0.00287 -0.04212 0.00000 -0.04216 1.94203 A15 1.90472 -0.00369 -0.02947 0.00000 -0.02921 1.87551 A16 1.90957 0.00081 0.00291 0.00000 0.00306 1.91262 A17 2.25533 -0.00023 -0.00370 0.00000 -0.00377 2.25156 A18 2.11792 -0.00053 0.00093 0.00000 0.00087 2.11879 A19 1.93204 0.00168 0.00249 0.00000 0.00257 1.93461 A20 1.91323 0.00157 0.00368 0.00000 0.00416 1.91739 A21 1.95709 0.00017 -0.01660 0.00000 -0.01687 1.94022 A22 1.91588 -0.00063 0.01743 0.00000 0.01739 1.93327 A23 1.91792 -0.00051 0.00548 0.00000 0.00532 1.92324 A24 1.90385 -0.00143 -0.01047 0.00000 -0.01056 1.89329 A25 1.85456 0.00072 0.00050 0.00000 0.00054 1.85510 A26 1.90770 -0.00004 0.00747 0.00000 0.00713 1.91483 A27 1.92160 0.00191 0.00885 0.00000 0.00897 1.93057 A28 1.95194 -0.00140 -0.00833 0.00000 -0.00828 1.94366 A29 1.91573 -0.00350 -0.00935 0.00000 -0.00925 1.90648 A30 1.91762 0.00223 -0.00212 0.00000 -0.00199 1.91563 A31 1.84852 0.00075 0.00309 0.00000 0.00303 1.85155 A32 1.97256 -0.00904 -0.07219 0.00000 -0.07249 1.90007 A33 1.86407 -0.00268 -0.03884 0.00000 -0.03950 1.82456 A34 1.88310 0.00565 -0.02951 0.00000 -0.03003 1.85308 A35 1.86559 0.00520 0.04986 0.00000 0.05135 1.91695 A36 1.92202 0.00029 0.03714 0.00000 0.03923 1.96125 A37 1.95705 0.00027 0.04067 0.00000 0.04235 1.99940 A38 1.99596 -0.00199 0.00933 0.00000 0.00922 2.00518 A39 2.12424 0.00092 -0.00544 0.00000 -0.00522 2.11902 A40 2.16248 0.00110 -0.00589 0.00000 -0.00570 2.15678 A41 1.99795 0.00192 0.00506 0.00000 0.00518 2.00313 A42 2.15892 -0.00024 -0.00312 0.00000 -0.00305 2.15588 A43 2.12578 -0.00165 -0.00381 0.00000 -0.00375 2.12203 A44 1.90988 -0.00229 -0.01679 0.00000 -0.01660 1.89328 A45 1.81698 0.00297 0.01020 0.00000 0.00974 1.82671 A46 1.92124 -0.00373 -0.02702 0.00000 -0.02677 1.89447 A47 1.87175 0.00135 0.03413 0.00000 0.03468 1.90643 A48 1.94793 0.00138 -0.00065 0.00000 -0.00066 1.94727 A49 1.99037 0.00038 -0.00068 0.00000 -0.00066 1.98971 D1 -0.13377 0.00253 0.04155 0.00000 0.04137 -0.09239 D2 -2.23739 0.00137 -0.05462 0.00000 -0.05420 -2.29159 D3 1.98501 -0.00157 -0.01755 0.00000 -0.01765 1.96736 D4 3.12043 -0.00043 -0.03083 0.00000 -0.03099 3.08944 D5 1.01680 -0.00160 -0.12700 0.00000 -0.12656 0.89025 D6 -1.04398 -0.00453 -0.08993 0.00000 -0.09001 -1.13399 D7 0.16959 -0.00277 -0.03418 0.00000 -0.03404 0.13555 D8 -3.07401 -0.00017 0.03139 0.00000 0.03158 -3.04242 D9 0.05223 -0.00135 -0.03248 0.00000 -0.03236 0.01987 D10 -2.01354 -0.00326 -0.06577 0.00000 -0.06573 -2.07927 D11 2.16391 -0.00248 -0.06842 0.00000 -0.06822 2.09569 D12 2.08180 0.00118 0.07279 0.00000 0.07236 2.15416 D13 0.01603 -0.00073 0.03950 0.00000 0.03898 0.05501 D14 -2.08971 0.00005 0.03685 0.00000 0.03650 -2.05322 D15 -2.07746 0.00030 0.02922 0.00000 0.02917 -2.04829 D16 2.13996 -0.00162 -0.00407 0.00000 -0.00421 2.13575 D17 0.03422 -0.00083 -0.00672 0.00000 -0.00670 0.02752 D18 -1.02817 0.00322 0.05599 0.00000 0.05603 -0.97215 D19 -3.07479 0.00362 0.05422 0.00000 0.05494 -3.01985 D20 1.10122 0.00171 0.04180 0.00000 0.04182 1.14304 D21 1.02243 0.00143 0.01576 0.00000 0.01536 1.03778 D22 -1.02419 0.00183 0.01400 0.00000 0.01428 -1.00991 D23 -3.13137 -0.00007 0.00157 0.00000 0.00115 -3.13021 D24 -3.08165 0.00002 0.03102 0.00000 0.03073 -3.05093 D25 1.15492 0.00041 0.02926 0.00000 0.02964 1.18456 D26 -0.95226 -0.00149 0.01683 0.00000 0.01652 -0.93574 D27 0.04462 -0.00029 0.01409 0.00000 0.01405 0.05867 D28 -3.12630 0.00189 0.02095 0.00000 0.02100 -3.10530 D29 2.17937 -0.00064 0.04824 0.00000 0.04790 2.22727 D30 -0.99155 0.00154 0.05510 0.00000 0.05486 -0.93670 D31 -1.98498 -0.00521 -0.00141 0.00000 -0.00139 -1.98637 D32 1.12729 -0.00303 0.00545 0.00000 0.00556 1.13285 D33 -1.04048 -0.00221 -0.02502 0.00000 -0.02550 -1.06598 D34 0.95577 -0.00018 0.01172 0.00000 0.01178 0.96755 D35 3.09589 0.00005 0.00259 0.00000 0.00255 3.09844 D36 0.97186 -0.00193 -0.03641 0.00000 -0.03668 0.93518 D37 2.96811 0.00010 0.00032 0.00000 0.00060 2.96870 D38 -1.17496 0.00033 -0.00880 0.00000 -0.00863 -1.18359 D39 3.08163 -0.00292 -0.05603 0.00000 -0.05677 3.02486 D40 -1.20531 -0.00089 -0.01930 0.00000 -0.01949 -1.22480 D41 0.93481 -0.00066 -0.02843 0.00000 -0.02872 0.90609 D42 -0.13446 0.00171 0.01232 0.00000 0.01232 -0.12215 D43 3.03373 -0.00027 0.00616 0.00000 0.00608 3.03981 D44 0.00910 0.00196 0.01920 0.00000 0.01929 0.02839 D45 2.11472 -0.00119 0.01802 0.00000 0.01805 2.13276 D46 -2.11837 0.00010 0.02229 0.00000 0.02239 -2.09598 D47 2.14427 0.00253 0.01752 0.00000 0.01755 2.16182 D48 -2.03330 -0.00061 0.01633 0.00000 0.01631 -2.01699 D49 0.01680 0.00067 0.02061 0.00000 0.02065 0.03745 D50 -2.08179 0.00313 0.01885 0.00000 0.01884 -2.06296 D51 0.02382 -0.00001 0.01767 0.00000 0.01760 0.04142 D52 2.07392 0.00127 0.02195 0.00000 0.02194 2.09587 D53 0.98797 0.00520 0.04813 0.00000 0.04790 1.03587 D54 -0.97268 0.00216 0.02724 0.00000 0.02709 -0.94560 D55 3.11886 -0.00019 0.00317 0.00000 0.00299 3.12185 D56 -1.17037 0.00427 0.06287 0.00000 0.06276 -1.10761 D57 -3.13102 0.00124 0.04198 0.00000 0.04194 -3.08908 D58 0.96052 -0.00111 0.01791 0.00000 0.01784 0.97836 D59 3.08621 0.00451 0.06522 0.00000 0.06519 -3.13179 D60 1.12556 0.00147 0.04433 0.00000 0.04437 1.16993 D61 -1.06609 -0.00088 0.02026 0.00000 0.02027 -1.04581 D62 -1.08302 0.00219 0.00082 0.00000 0.00083 -1.08219 D63 0.96269 -0.00285 -0.05743 0.00000 -0.05681 0.90589 D64 3.09276 0.00088 0.06110 0.00000 0.06061 -3.12982 D65 3.09097 0.00203 -0.00889 0.00000 -0.00889 3.08207 D66 -1.14650 -0.00301 -0.06713 0.00000 -0.06653 -1.21303 D67 0.98356 0.00072 0.05139 0.00000 0.05089 1.03445 D68 1.06498 0.00186 -0.00607 0.00000 -0.00611 1.05887 D69 3.11070 -0.00318 -0.06431 0.00000 -0.06375 3.04695 D70 -1.04243 0.00056 0.05421 0.00000 0.05367 -0.98876 D71 1.08057 -0.00545 -0.02387 0.00000 -0.02386 1.05672 D72 -2.02821 -0.00609 0.01213 0.00000 0.01210 -2.01611 D73 -1.03543 0.00382 0.05669 0.00000 0.05609 -0.97935 D74 2.13897 0.00318 0.09269 0.00000 0.09204 2.23101 D75 3.13986 -0.00010 -0.06285 0.00000 -0.06243 3.07743 D76 0.03108 -0.00073 -0.02685 0.00000 -0.02648 0.00460 D77 0.02220 -0.00169 -0.01234 0.00000 -0.01261 0.00959 D78 -3.08479 -0.00257 0.02244 0.00000 0.02230 -3.06249 D79 3.13017 -0.00105 -0.04920 0.00000 -0.04943 3.08074 D80 0.02317 -0.00193 -0.01442 0.00000 -0.01451 0.00866 D81 -1.01591 -0.00220 -0.03534 0.00000 -0.03525 -1.05117 D82 1.00725 -0.00283 -0.03403 0.00000 -0.03400 0.97325 D83 -3.10995 0.00021 -0.00862 0.00000 -0.00855 -3.11850 D84 2.09181 -0.00131 -0.06935 0.00000 -0.06941 2.02240 D85 -2.16821 -0.00194 -0.06804 0.00000 -0.06816 -2.23636 D86 -0.00223 0.00110 -0.04263 0.00000 -0.04270 -0.04493 Item Value Threshold Converged? Maximum Force 0.041963 0.000450 NO RMS Force 0.004060 0.000300 NO Maximum Displacement 0.210489 0.001800 NO RMS Displacement 0.055068 0.001200 NO Predicted change in Energy=-1.845868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428567 1.171724 -0.179508 2 6 0 0.142961 0.772971 -0.860924 3 6 0 0.164626 -0.751435 -0.884553 4 6 0 1.455079 -1.125811 -0.185454 5 8 0 2.087435 0.026438 0.276031 6 1 0 0.056341 1.268412 -1.827461 7 1 0 0.144976 -1.205878 -1.876794 8 8 0 1.921027 -2.213022 0.006244 9 8 0 1.873133 2.265521 0.023544 10 6 0 -1.060072 -0.820081 1.410532 11 6 0 -1.025134 0.734102 1.442067 12 6 0 -1.137605 1.287650 0.002532 13 6 0 -2.326354 0.678949 -0.686346 14 6 0 -2.332924 -0.660681 -0.721586 15 6 0 -1.154883 -1.314353 -0.053415 16 1 0 -1.851315 1.126280 2.045059 17 1 0 -0.106660 1.102912 1.909628 18 1 0 -0.176135 -1.245224 1.896378 19 1 0 -1.926385 -1.200266 1.961994 20 1 0 -3.077938 1.296930 -1.171627 21 1 0 -3.085934 -1.243495 -1.244911 22 1 0 -1.161254 -2.404896 -0.109335 23 1 0 -1.105616 2.377538 -0.026837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508680 0.000000 3 C 2.406902 1.524743 0.000000 4 C 2.297695 2.404846 1.514651 0.000000 5 O 1.397606 2.372964 2.376812 1.393025 0.000000 6 H 2.146649 1.089568 2.231722 3.222570 3.176873 7 H 3.190827 2.224374 1.091534 2.140891 3.150620 8 O 3.425424 3.581851 2.452489 1.198284 2.261782 9 O 1.198024 2.450201 3.584085 3.423388 2.263442 10 C 3.562140 3.024007 2.602310 2.994433 3.451158 11 C 2.973494 2.582581 3.005913 3.501366 3.398311 12 C 2.575231 1.627974 2.576935 3.547132 3.473664 13 C 3.820883 2.477264 2.879282 4.219869 4.564370 14 C 4.219049 2.864399 2.504506 3.853927 4.583334 15 C 3.587575 2.587159 1.657942 2.620093 3.524043 16 H 3.963381 3.542132 4.021500 4.580322 4.455656 17 H 2.593481 2.801273 3.364469 3.434473 2.939641 18 H 3.567353 3.431858 2.844912 2.647479 3.060457 19 H 4.633365 4.018050 3.560422 4.006417 4.523055 20 H 4.616120 3.277996 3.846092 5.233589 5.512798 21 H 5.229635 3.826140 3.307283 4.664451 5.539832 22 H 4.416368 3.516348 2.256735 2.913255 4.076012 23 H 2.810583 2.197562 3.484202 4.342323 3.976805 6 7 8 9 10 6 H 0.000000 7 H 2.476368 0.000000 8 O 4.354298 2.777505 0.000000 9 O 2.778701 4.318382 4.478833 0.000000 10 C 4.011581 3.522428 3.577606 4.477540 0.000000 11 C 3.484951 4.018398 4.407607 3.571751 1.554896 12 C 2.185120 3.375584 4.648651 3.165630 2.535943 13 C 2.706815 3.328245 5.184923 4.544980 2.871839 14 C 3.263885 2.787783 4.586459 5.177721 2.488271 15 C 3.359312 2.241899 3.205057 4.689382 1.548043 16 H 4.319232 4.980469 5.434913 4.388155 2.194769 17 H 3.744301 4.441939 4.327795 2.971288 2.203632 18 H 4.498820 3.787016 2.984515 4.475750 1.094595 19 H 4.938172 4.361979 4.433194 5.495963 1.095057 20 H 3.202286 4.141072 6.220675 5.184564 3.901418 21 H 4.064841 3.292335 5.251194 6.206006 3.366716 22 H 4.234110 2.503556 3.090409 5.571172 2.198152 23 H 2.412996 4.222226 5.498628 2.981280 3.506119 11 12 13 14 15 11 C 0.000000 12 C 1.546392 0.000000 13 C 2.495267 1.502729 0.000000 14 C 2.887409 2.397734 1.340109 0.000000 15 C 2.539581 2.602662 2.397123 1.503835 0.000000 16 H 1.095435 2.169641 2.808263 3.328589 3.293221 17 H 1.094636 2.175774 3.441782 3.871666 3.285648 18 H 2.201120 3.305530 3.872512 3.441971 2.182755 19 H 2.196442 3.263647 3.271869 2.767314 2.161043 20 H 3.370782 2.267956 1.087325 2.142387 3.430354 21 H 3.921433 3.429110 2.141202 1.086538 2.270163 22 H 3.504096 3.694316 3.346715 2.188595 1.091995 23 H 2.205683 1.090752 2.193253 3.349587 3.692315 16 17 18 19 20 16 H 0.000000 17 H 1.750060 0.000000 18 H 2.907296 2.349201 0.000000 19 H 2.329239 2.935775 1.752057 0.000000 20 H 3.446853 4.284888 4.929063 4.169129 0.000000 21 H 4.238398 4.932830 4.281896 3.410375 2.541494 22 H 4.193662 4.182475 2.517575 2.515345 4.301820 23 H 2.532679 2.524377 4.205603 4.174900 2.523551 21 22 23 21 H 0.000000 22 H 2.518488 0.000000 23 H 4.303166 4.783469 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 1.452133 1.140439 -0.191093 2 6 0 0.152971 0.765371 -0.860134 3 6 0 0.145452 -0.759199 -0.881845 4 6 0 1.434935 -1.157190 -0.194092 5 8 0 2.093285 -0.016612 0.259973 6 1 0 0.066893 1.261195 -1.826523 7 1 0 0.108047 -1.214390 -1.873232 8 8 0 1.881887 -2.252830 -0.005166 9 8 0 1.919247 2.225833 0.006354 10 6 0 -1.059169 -0.801765 1.424471 11 6 0 -0.994422 0.751510 1.453526 12 6 0 -1.109591 1.305349 0.014315 13 6 0 -2.315975 0.718520 -0.662784 14 6 0 -2.348319 -0.620784 -0.696103 15 6 0 -1.176814 -1.295922 -0.037858 16 1 0 -1.807423 1.160055 2.063525 17 1 0 -0.064846 1.103361 1.912130 18 1 0 -0.179038 -1.243045 1.902778 19 1 0 -1.927441 -1.164743 1.984382 20 1 0 -3.060114 1.350088 -1.142009 21 1 0 -3.117046 -1.189813 -1.211689 22 1 0 -1.204416 -2.386214 -0.092203 23 1 0 -1.057173 2.394395 -0.016858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584027 0.9060024 0.6766509 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 830.7813116741 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) = -612.750545514 A.U. after 13 cycles Convg = 0.3412D-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 0.003929065 -0.000801230 0.001758358 2 6 -0.017346581 0.007796794 0.011751174 3 6 -0.019868886 -0.010662830 0.014629374 4 6 0.000027827 -0.000949707 0.000217233 5 8 0.000719945 0.001300704 -0.002287582 6 1 0.003546059 -0.002077804 -0.003057865 7 1 0.000218847 0.000991582 -0.000691474 8 8 -0.000331697 0.000163386 0.000451594 9 8 -0.000603250 -0.000159479 -0.000194117 10 6 0.000074456 0.000100430 -0.000053492 11 6 -0.001431396 0.000325271 0.001086612 12 6 0.016394258 -0.005238793 -0.010801187 13 6 -0.002718709 0.000928434 -0.001443215 14 6 -0.000128430 0.000336699 -0.001526237 15 6 0.020278544 0.007367412 -0.012971016 16 1 -0.000131721 0.000021248 -0.001219830 17 1 0.000674522 -0.000160803 0.000418920 18 1 0.000782939 -0.000416289 -0.000066947 19 1 -0.000101762 0.000329809 -0.000530272 20 1 -0.000414693 -0.000065068 0.001218926 21 1 -0.000873432 -0.000476449 0.001499224 22 1 0.000385365 0.000321287 -0.000332347 23 1 -0.003081270 0.001025398 0.002144168 ------------------------------------------------------------------- Cartesian Forces: Max 0.020278544 RMS 0.005854380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023782550 RMS 0.002358175 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 2 4 6 5 7 ITU= 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00709 0.00859 0.01159 0.01323 Eigenvalues --- 0.01442 0.01866 0.01957 0.02110 0.02701 Eigenvalues --- 0.03095 0.03513 0.03587 0.03692 0.04254 Eigenvalues --- 0.04801 0.04889 0.05099 0.05160 0.05446 Eigenvalues --- 0.05765 0.06564 0.07327 0.07698 0.07858 Eigenvalues --- 0.07874 0.08126 0.08881 0.09173 0.10870 Eigenvalues --- 0.11895 0.12313 0.14605 0.15713 0.15972 Eigenvalues --- 0.16198 0.19199 0.22688 0.24748 0.25007 Eigenvalues --- 0.25034 0.26667 0.27515 0.28956 0.30311 Eigenvalues --- 0.30542 0.32391 0.34062 0.34182 0.34229 Eigenvalues --- 0.34260 0.34550 0.34782 0.34825 0.34984 Eigenvalues --- 0.35140 0.35172 0.35380 0.42410 0.45181 Eigenvalues --- 0.50148 1.05169 1.05264 RFO step: Lambda=-1.15858408D-02 EMin= 4.18052802D-03 Quartic linear search produced a step of -0.00927. Iteration 1 RMS(Cart)= 0.02777201 RMS(Int)= 0.00422565 Iteration 2 RMS(Cart)= 0.00674005 RMS(Int)= 0.00047064 Iteration 3 RMS(Cart)= 0.00000995 RMS(Int)= 0.00047057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85099 0.00245 -0.00004 0.01777 0.01789 2.86888 R2 2.64109 -0.00100 0.00000 -0.00460 -0.00503 2.63606 R3 2.26394 -0.00040 0.00000 -0.00132 -0.00131 2.26262 R4 2.88135 0.00325 0.00008 0.02953 0.03032 2.91166 R5 2.05898 0.00149 0.00000 0.00672 0.00671 2.06570 R6 3.07643 -0.01412 0.00079 -0.19471 -0.19394 2.88248 R7 2.86228 0.00054 0.00003 0.01276 0.01290 2.87517 R8 2.06270 0.00021 0.00001 0.00347 0.00347 2.06617 R9 3.13306 -0.02378 -0.00076 -0.25517 -0.25580 2.87725 R10 2.63244 0.00086 -0.00002 0.00099 0.00052 2.63295 R11 2.26443 -0.00021 0.00000 -0.00117 -0.00117 2.26326 R12 2.93833 -0.00108 -0.00003 -0.00322 -0.00326 2.93506 R13 2.92538 -0.00064 -0.00002 0.01151 0.01153 2.93691 R14 2.06848 0.00077 0.00001 0.00203 0.00203 2.07052 R15 2.06936 -0.00031 -0.00001 -0.00136 -0.00137 2.06799 R16 2.92226 -0.00048 -0.00007 0.01050 0.01038 2.93263 R17 2.07007 -0.00057 0.00000 -0.00216 -0.00216 2.06791 R18 2.06856 0.00070 0.00001 0.00189 0.00190 2.07046 R19 2.83975 0.00147 -0.00009 0.02544 0.02534 2.86509 R20 2.06122 0.00088 0.00000 0.00483 0.00483 2.06605 R21 2.53244 -0.00012 -0.00004 -0.00405 -0.00424 2.52820 R22 2.05475 -0.00030 0.00000 -0.00125 -0.00125 2.05350 R23 2.84184 0.00139 -0.00004 0.02600 0.02584 2.86768 R24 2.05326 0.00014 0.00000 0.00063 0.00064 2.05389 R25 2.06357 -0.00031 0.00000 0.00131 0.00131 2.06488 A1 1.90959 -0.00002 0.00002 0.00454 0.00490 1.91449 A2 2.25761 -0.00057 0.00000 -0.00618 -0.00636 2.25125 A3 2.11529 0.00061 -0.00001 0.00196 0.00175 2.11704 A4 1.83293 -0.00045 0.00001 -0.00615 -0.00649 1.82644 A5 1.92647 -0.00051 0.00026 -0.03693 -0.03905 1.88742 A6 1.92536 0.00081 -0.00018 0.04199 0.04140 1.96676 A7 2.02862 -0.00134 0.00023 -0.04873 -0.04946 1.97915 A8 1.91290 -0.00005 -0.00016 0.00305 0.00298 1.91588 A9 1.83818 0.00162 -0.00018 0.05058 0.05106 1.88924 A10 1.82561 -0.00069 -0.00003 -0.00578 -0.00608 1.81953 A11 2.01537 -0.00087 0.00011 -0.03985 -0.04045 1.97492 A12 1.89692 0.00221 0.00016 0.01866 0.01884 1.91576 A13 1.90922 0.00027 0.00009 -0.02481 -0.02582 1.88340 A14 1.94203 -0.00031 -0.00020 0.02996 0.02921 1.97124 A15 1.87551 -0.00061 -0.00014 0.02334 0.02384 1.89935 A16 1.91262 0.00052 0.00001 0.00513 0.00544 1.91807 A17 2.25156 -0.00024 -0.00002 -0.00382 -0.00399 2.24757 A18 2.11879 -0.00026 0.00000 -0.00117 -0.00133 2.11746 A19 1.93461 0.00066 0.00001 0.00499 0.00476 1.93937 A20 1.91739 0.00004 0.00001 -0.01064 -0.01117 1.90623 A21 1.94022 0.00003 -0.00008 0.00673 0.00688 1.94710 A22 1.93327 0.00005 0.00008 -0.00253 -0.00236 1.93091 A23 1.92324 -0.00020 0.00003 -0.00124 -0.00105 1.92219 A24 1.89329 -0.00016 -0.00005 0.00619 0.00630 1.89959 A25 1.85510 0.00023 0.00000 0.00197 0.00188 1.85698 A26 1.91483 -0.00055 0.00004 -0.01069 -0.01130 1.90353 A27 1.93057 0.00094 0.00004 0.00332 0.00348 1.93405 A28 1.94366 -0.00058 -0.00004 0.00034 0.00055 1.94422 A29 1.90648 -0.00059 -0.00004 -0.00091 -0.00077 1.90571 A30 1.91563 0.00063 -0.00001 0.00610 0.00630 1.92194 A31 1.85155 0.00017 0.00001 0.00237 0.00227 1.85383 A32 1.90007 -0.00182 -0.00034 0.02030 0.02013 1.92021 A33 1.82456 0.00052 -0.00018 0.02227 0.02260 1.84716 A34 1.85308 0.00288 -0.00013 0.05575 0.05613 1.90921 A35 1.91695 0.00054 0.00022 -0.02990 -0.03069 1.88626 A36 1.96125 -0.00098 0.00015 -0.02922 -0.03088 1.93037 A37 1.99940 -0.00104 0.00017 -0.02864 -0.03070 1.96870 A38 2.00518 -0.00152 0.00004 -0.01609 -0.01647 1.98871 A39 2.11902 0.00072 -0.00003 0.00910 0.00889 2.12791 A40 2.15678 0.00080 -0.00003 0.00966 0.00944 2.16622 A41 2.00313 -0.00001 0.00002 -0.01188 -0.01240 1.99073 A42 2.15588 0.00036 -0.00002 0.01034 0.01017 2.16605 A43 2.12203 -0.00034 -0.00002 0.00429 0.00411 2.12614 A44 1.89328 -0.00063 -0.00008 0.02652 0.02668 1.91996 A45 1.82671 0.00148 0.00005 0.02909 0.02965 1.85636 A46 1.89447 -0.00019 -0.00013 0.01723 0.01728 1.91175 A47 1.90643 -0.00020 0.00015 -0.03169 -0.03248 1.87395 A48 1.94727 0.00005 0.00000 -0.01725 -0.01810 1.92918 A49 1.98971 -0.00044 0.00000 -0.01772 -0.01883 1.97089 D1 -0.09239 -0.00007 0.00020 0.00861 0.00892 -0.08347 D2 -2.29159 0.00218 -0.00026 0.09453 0.09334 -2.19825 D3 1.96736 0.00002 -0.00008 0.02978 0.03002 1.99738 D4 3.08944 -0.00059 -0.00014 -0.00078 -0.00070 3.08874 D5 0.89025 0.00165 -0.00060 0.08515 0.08372 0.97397 D6 -1.13399 -0.00050 -0.00042 0.02039 0.02040 -1.11359 D7 0.13555 -0.00005 -0.00016 -0.01809 -0.01841 0.11714 D8 -3.04242 0.00039 0.00015 -0.00984 -0.00989 -3.05231 D9 0.01987 0.00017 -0.00015 0.00332 0.00305 0.02292 D10 -2.07927 0.00082 -0.00031 0.06151 0.06046 -2.01882 D11 2.09569 0.00052 -0.00032 0.04410 0.04330 2.13899 D12 2.15416 -0.00167 0.00035 -0.07921 -0.07823 2.07593 D13 0.05501 -0.00102 0.00019 -0.02103 -0.02082 0.03419 D14 -2.05322 -0.00132 0.00018 -0.03844 -0.03797 -2.09119 D15 -2.04829 -0.00051 0.00014 -0.04405 -0.04360 -2.09190 D16 2.13575 0.00014 -0.00002 0.01413 0.01381 2.14955 D17 0.02752 -0.00016 -0.00003 -0.00328 -0.00335 0.02417 D18 -0.97215 0.00055 0.00026 -0.02396 -0.02402 -0.99617 D19 -3.01985 0.00051 0.00025 -0.01045 -0.01004 -3.02989 D20 1.14304 0.00005 0.00020 -0.01557 -0.01538 1.12766 D21 1.03778 0.00043 0.00008 -0.00581 -0.00586 1.03192 D22 -1.00991 0.00039 0.00006 0.00769 0.00811 -1.00180 D23 -3.13021 -0.00007 0.00001 0.00258 0.00277 -3.12744 D24 -3.05093 -0.00020 0.00015 -0.03110 -0.03174 -3.08267 D25 1.18456 -0.00024 0.00013 -0.01760 -0.01777 1.16679 D26 -0.93574 -0.00070 0.00008 -0.02272 -0.02311 -0.95885 D27 0.05867 -0.00027 0.00007 -0.01467 -0.01454 0.04413 D28 -3.10530 0.00061 0.00010 -0.00723 -0.00714 -3.11244 D29 2.22727 -0.00157 0.00023 -0.07961 -0.07896 2.14832 D30 -0.93670 -0.00069 0.00026 -0.07217 -0.07156 -1.00826 D31 -1.98637 -0.00233 -0.00001 -0.04817 -0.04825 -2.03462 D32 1.13285 -0.00146 0.00002 -0.04072 -0.04086 1.09199 D33 -1.06598 -0.00041 -0.00011 0.00837 0.00800 -1.05798 D34 0.96755 -0.00018 0.00005 -0.00124 -0.00135 0.96619 D35 3.09844 0.00002 0.00001 0.00316 0.00294 3.10138 D36 0.93518 -0.00012 -0.00017 0.02879 0.02897 0.96415 D37 2.96870 0.00011 0.00000 0.01918 0.01962 2.98833 D38 -1.18359 0.00031 -0.00004 0.02358 0.02392 -1.15967 D39 3.02486 -0.00035 -0.00026 0.03064 0.03040 3.05526 D40 -1.22480 -0.00012 -0.00009 0.02103 0.02105 -1.20376 D41 0.90609 0.00008 -0.00013 0.02543 0.02534 0.93143 D42 -0.12215 0.00012 0.00006 0.02044 0.02063 -0.10152 D43 3.03981 -0.00067 0.00003 0.01371 0.01393 3.05374 D44 0.02839 0.00017 0.00009 -0.00379 -0.00365 0.02474 D45 2.13276 -0.00032 0.00008 -0.00973 -0.00971 2.12306 D46 -2.09598 0.00012 0.00010 -0.00443 -0.00428 -2.10026 D47 2.16182 -0.00004 0.00008 -0.00813 -0.00805 2.15377 D48 -2.01699 -0.00053 0.00008 -0.01407 -0.01410 -2.03109 D49 0.03745 -0.00008 0.00010 -0.00878 -0.00868 0.02878 D50 -2.06296 0.00031 0.00009 -0.00302 -0.00284 -2.06580 D51 0.04142 -0.00018 0.00008 -0.00896 -0.00890 0.03252 D52 2.09587 0.00027 0.00010 -0.00367 -0.00347 2.09239 D53 1.03587 0.00048 0.00023 -0.01245 -0.01214 1.02373 D54 -0.94560 -0.00083 0.00013 -0.04431 -0.04375 -0.98934 D55 3.12185 -0.00013 0.00002 0.01542 0.01529 3.13713 D56 -1.10761 0.00055 0.00030 -0.01295 -0.01263 -1.12024 D57 -3.08908 -0.00076 0.00020 -0.04481 -0.04424 -3.13331 D58 0.97836 -0.00007 0.00008 0.01491 0.01480 0.99316 D59 -3.13179 0.00047 0.00031 -0.01817 -0.01793 3.13347 D60 1.16993 -0.00084 0.00021 -0.05003 -0.04953 1.12040 D61 -1.04581 -0.00015 0.00009 0.00970 0.00950 -1.03631 D62 -1.08219 0.00134 0.00000 0.02942 0.02926 -1.05293 D63 0.90589 0.00126 -0.00027 0.05103 0.05027 0.95616 D64 -3.12982 -0.00047 0.00029 -0.03499 -0.03428 3.11909 D65 3.08207 0.00090 -0.00004 0.03259 0.03250 3.11457 D66 -1.21303 0.00082 -0.00032 0.05421 0.05351 -1.15953 D67 1.03445 -0.00091 0.00025 -0.03182 -0.03104 1.00341 D68 1.05887 0.00068 -0.00003 0.02682 0.02664 1.08550 D69 3.04695 0.00059 -0.00031 0.04844 0.04765 3.09459 D70 -0.98876 -0.00113 0.00026 -0.03759 -0.03690 -1.02566 D71 1.05672 -0.00244 -0.00011 -0.02646 -0.02658 1.03014 D72 -2.01611 -0.00250 0.00006 -0.06850 -0.06844 -2.08455 D73 -0.97935 -0.00086 0.00027 -0.04786 -0.04707 -1.02642 D74 2.23101 -0.00092 0.00044 -0.08990 -0.08893 2.14208 D75 3.07743 0.00086 -0.00030 0.04061 0.03967 3.11709 D76 0.00460 0.00080 -0.00013 -0.00143 -0.00219 0.00241 D77 0.00959 -0.00017 -0.00006 -0.00395 -0.00402 0.00557 D78 -3.06249 -0.00038 0.00011 -0.04865 -0.04866 -3.11115 D79 3.08074 -0.00011 -0.00023 0.03906 0.03883 3.11958 D80 0.00866 -0.00033 -0.00007 -0.00564 -0.00580 0.00286 D81 -1.05117 0.00073 -0.00017 0.01946 0.01942 -1.03174 D82 0.97325 0.00067 -0.00016 0.05048 0.04991 1.02316 D83 -3.11850 0.00024 -0.00004 -0.01087 -0.01058 -3.12907 D84 2.02240 0.00097 -0.00032 0.06349 0.06321 2.08561 D85 -2.23636 0.00091 -0.00032 0.09451 0.09370 -2.14267 D86 -0.04493 0.00049 -0.00020 0.03316 0.03321 -0.01172 Item Value Threshold Converged? Maximum Force 0.023783 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.115877 0.001800 NO RMS Displacement 0.030215 0.001200 NO Predicted change in Energy=-6.965378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431030 1.166981 -0.180469 2 6 0 0.107433 0.782231 -0.816726 3 6 0 0.118065 -0.758387 -0.836869 4 6 0 1.437303 -1.132492 -0.177667 5 8 0 2.101362 0.018580 0.241070 6 1 0 0.066292 1.229108 -1.813481 7 1 0 0.117172 -1.175152 -1.847694 8 8 0 1.901031 -2.221065 0.007721 9 8 0 1.890510 2.257541 0.001609 10 6 0 -1.052582 -0.816031 1.394489 11 6 0 -1.031398 0.736540 1.431996 12 6 0 -1.094726 1.279573 -0.020397 13 6 0 -2.313709 0.680299 -0.693916 14 6 0 -2.311197 -0.657054 -0.730825 15 6 0 -1.093564 -1.291523 -0.084563 16 1 0 -1.884169 1.123466 1.998159 17 1 0 -0.133869 1.111965 1.935909 18 1 0 -0.181568 -1.243017 1.903913 19 1 0 -1.934636 -1.202323 1.914412 20 1 0 -3.094986 1.300431 -1.125051 21 1 0 -3.089145 -1.255284 -1.197957 22 1 0 -1.104483 -2.382940 -0.136118 23 1 0 -1.104232 2.372837 -0.022288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518144 0.000000 3 C 2.421111 1.540786 0.000000 4 C 2.299484 2.417253 1.521476 0.000000 5 O 1.394943 2.382823 2.387278 1.393300 0.000000 6 H 2.129107 1.093121 2.215082 3.183193 3.134975 7 H 3.160925 2.212315 1.093371 2.129214 3.118483 8 O 3.425664 3.593952 2.455957 1.197665 2.260662 9 O 1.197328 2.454705 3.597281 3.424889 2.261580 10 C 3.546992 2.964717 2.520455 2.961647 3.460393 11 C 2.974705 2.521066 2.950223 3.489811 3.427530 12 C 2.533326 1.525345 2.508141 3.500566 3.445787 13 C 3.810978 2.426397 2.829095 4.197954 4.561242 14 C 4.199316 2.815793 2.433686 3.818805 4.568560 15 C 3.525197 2.505775 1.522577 2.537567 3.468423 16 H 3.967222 3.465039 3.948126 4.566809 4.493617 17 H 2.632677 2.782795 3.354099 3.460256 3.010686 18 H 3.571164 3.403972 2.799380 2.639306 3.093291 19 H 4.618423 3.945582 3.461244 3.968835 4.536515 20 H 4.625458 3.258695 3.826942 5.230516 5.523719 21 H 5.228253 3.809845 3.265500 4.641638 5.534880 22 H 4.362652 3.456917 2.150546 2.833024 4.023309 23 H 2.811879 2.151579 3.458630 4.332537 3.985940 6 7 8 9 10 6 H 0.000000 7 H 2.405042 0.000000 8 O 4.311234 2.778246 0.000000 9 O 2.771281 4.283460 4.478622 0.000000 10 C 3.965545 3.465406 3.552616 4.477583 0.000000 11 C 3.461310 3.966124 4.401718 3.591239 1.553168 12 C 2.136741 3.291411 4.607582 3.141423 2.528879 13 C 2.686824 3.268499 5.164711 4.543886 2.861971 14 C 3.222143 2.722645 4.553509 5.165817 2.475145 15 C 3.269251 2.141974 3.136904 4.637669 1.554145 16 H 4.282996 4.907096 5.429132 4.418205 2.194904 17 H 3.756556 4.428270 4.355205 3.025222 2.203256 18 H 4.471225 3.764094 2.981500 4.490676 1.095671 19 H 4.879832 4.285335 4.402914 5.501019 1.094331 20 H 3.236156 4.119307 6.216454 5.200057 3.872842 21 H 4.062986 3.272469 5.223816 6.210947 3.325854 22 H 4.151043 2.425012 3.013305 5.524764 2.191040 23 H 2.426235 4.172788 5.489667 2.997056 3.489814 11 12 13 14 15 11 C 0.000000 12 C 1.551882 0.000000 13 C 2.483341 1.516138 0.000000 14 C 2.873636 2.394793 1.337865 0.000000 15 C 2.533151 2.571896 2.397529 1.517509 0.000000 16 H 1.094290 2.173052 2.761914 3.286329 3.285569 17 H 1.095642 2.185971 3.442966 3.870614 3.283302 18 H 2.205348 3.301558 3.872193 3.438097 2.188179 19 H 2.192659 3.257106 3.239033 2.726975 2.170544 20 H 3.333896 2.285112 1.086663 2.145109 3.436064 21 H 3.888230 3.433635 2.145190 1.086874 2.285455 22 H 3.492203 3.664354 3.340180 2.188268 1.092689 23 H 2.190369 1.093308 2.186001 3.337519 3.664905 16 17 18 19 20 16 H 0.000000 17 H 1.751445 0.000000 18 H 2.916843 2.355682 0.000000 19 H 2.327843 2.932431 1.753572 0.000000 20 H 3.354376 4.263005 4.912408 4.104696 0.000000 21 H 4.162400 4.915144 4.251559 3.320021 2.556761 22 H 4.178270 4.177290 2.512553 2.507526 4.302013 23 H 2.500287 2.523082 4.199519 4.149958 2.515799 21 22 23 21 H 0.000000 22 H 2.517538 0.000000 23 H 4.299458 4.757140 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 1.448630 1.140536 -0.185816 2 6 0 0.112591 0.778832 -0.809460 3 6 0 0.097397 -0.761716 -0.831868 4 6 0 1.416683 -1.158726 -0.186301 5 8 0 2.103904 -0.019505 0.227446 6 1 0 0.069035 1.227893 -1.805132 7 1 0 0.079577 -1.176825 -1.843218 8 8 0 1.864052 -2.255143 -0.007046 9 8 0 1.927964 2.223023 -0.006772 10 6 0 -1.051927 -0.803395 1.410900 11 6 0 -1.004552 0.748549 1.450373 12 6 0 -1.073197 1.294834 -0.000558 13 6 0 -2.308579 0.716957 -0.662800 14 6 0 -2.328676 -0.620194 -0.701608 15 6 0 -1.115434 -1.275821 -0.068338 16 1 0 -1.845129 1.148706 2.025503 17 1 0 -0.095964 1.108217 1.945890 18 1 0 -0.183141 -1.245594 1.911066 19 1 0 -1.935100 -1.175789 1.938999 20 1 0 -3.083658 1.350662 -1.085300 21 1 0 -3.121048 -1.204680 -1.161844 22 1 0 -1.145014 -2.366825 -0.121313 23 1 0 -1.064536 2.388108 -0.000822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2721686 0.9194010 0.6818203 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 835.8521343424 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) = -612.753854575 A.U. after 13 cycles Convg = 0.6105D-08 -V/T = 2.0089 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 0.001522960 -0.000922111 0.002533205 2 6 0.012204179 -0.003180367 -0.007840084 3 6 0.013965078 0.005508432 -0.006580314 4 6 0.001357315 -0.000362754 0.000689076 5 8 0.000828973 0.000235554 -0.003009914 6 1 0.001717965 -0.001029418 -0.001488817 7 1 0.001268261 0.000863223 -0.001287554 8 8 -0.000445331 0.000060092 0.000474029 9 8 -0.000226989 0.000127271 -0.000012768 10 6 -0.000221541 -0.000229515 0.001410905 11 6 -0.000217232 -0.000643257 0.001393314 12 6 -0.013942113 0.009164080 0.006842635 13 6 -0.001039672 -0.000494713 -0.000613073 14 6 -0.000616173 -0.000348405 -0.001551439 15 6 -0.015343723 -0.008490794 0.007667956 16 1 -0.000134628 0.000183616 -0.000759124 17 1 0.000702363 -0.000002706 -0.000281350 18 1 0.000684438 0.000217127 -0.000131216 19 1 0.000155031 -0.000374037 -0.000555344 20 1 -0.000181314 0.000304940 0.001082135 21 1 -0.000242070 -0.000268054 0.001243924 22 1 -0.001005122 -0.000574839 0.000376041 23 1 -0.000790655 0.000256636 0.000397775 ------------------------------------------------------------------- Cartesian Forces: Max 0.015343723 RMS 0.004221895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019210054 RMS 0.002209728 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 6 7 8 DE= -3.31D-03 DEPred=-6.97D-03 R= 4.75D-01 Trust test= 4.75D-01 RLast= 4.96D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00726 0.00866 0.01152 0.01316 Eigenvalues --- 0.01463 0.01865 0.01972 0.02118 0.02728 Eigenvalues --- 0.03120 0.03608 0.03787 0.04117 0.04287 Eigenvalues --- 0.04845 0.04891 0.04998 0.05275 0.05516 Eigenvalues --- 0.05775 0.06551 0.07412 0.07655 0.07758 Eigenvalues --- 0.07812 0.08398 0.08823 0.09578 0.09895 Eigenvalues --- 0.12095 0.14607 0.15847 0.15969 0.16062 Eigenvalues --- 0.19123 0.19524 0.23401 0.24638 0.25014 Eigenvalues --- 0.25060 0.26606 0.27664 0.29159 0.30272 Eigenvalues --- 0.30498 0.32444 0.34078 0.34215 0.34258 Eigenvalues --- 0.34263 0.34745 0.34790 0.34957 0.35088 Eigenvalues --- 0.35141 0.35177 0.35712 0.42499 0.45181 Eigenvalues --- 0.50108 1.05165 1.05264 RFO step: Lambda=-1.85567791D-03 EMin= 4.22469849D-03 Quartic linear search produced a step of -0.30615. Iteration 1 RMS(Cart)= 0.02212621 RMS(Int)= 0.00028457 Iteration 2 RMS(Cart)= 0.00024603 RMS(Int)= 0.00017165 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86888 0.00167 -0.00548 0.00390 -0.00168 2.86720 R2 2.63606 -0.00034 0.00154 0.00016 0.00180 2.63786 R3 2.26262 0.00003 0.00040 0.00014 0.00054 2.26316 R4 2.91166 -0.00034 -0.00928 -0.00105 -0.01052 2.90114 R5 2.06570 0.00087 -0.00206 0.00214 0.00008 2.06578 R6 2.88248 0.01826 0.05937 0.02142 0.08079 2.96327 R7 2.87517 0.00109 -0.00395 0.00297 -0.00096 2.87422 R8 2.06617 0.00086 -0.00106 0.00182 0.00075 2.06693 R9 2.87725 0.01921 0.07831 -0.00556 0.07274 2.94999 R10 2.63295 -0.00006 -0.00016 -0.00043 -0.00042 2.63254 R11 2.26326 -0.00016 0.00036 -0.00009 0.00027 2.26353 R12 2.93506 0.00154 0.00100 0.00410 0.00504 2.94010 R13 2.93691 0.00085 -0.00353 0.00417 0.00057 2.93748 R14 2.07052 0.00040 -0.00062 0.00059 -0.00003 2.07049 R15 2.06799 -0.00026 0.00042 -0.00048 -0.00006 2.06793 R16 2.93263 0.00125 -0.00318 0.00343 0.00029 2.93292 R17 2.06791 -0.00022 0.00066 -0.00038 0.00028 2.06819 R18 2.07046 0.00044 -0.00058 0.00094 0.00036 2.07082 R19 2.86509 0.00199 -0.00776 0.00536 -0.00242 2.86266 R20 2.06605 0.00026 -0.00148 0.00091 -0.00057 2.06549 R21 2.52820 0.00261 0.00130 0.00365 0.00503 2.53323 R22 2.05350 -0.00013 0.00038 -0.00040 -0.00001 2.05348 R23 2.86768 0.00155 -0.00791 0.00481 -0.00300 2.86468 R24 2.05389 -0.00021 -0.00019 -0.00019 -0.00038 2.05351 R25 2.06488 0.00057 -0.00040 0.00097 0.00057 2.06545 A1 1.91449 -0.00005 -0.00150 0.00269 0.00052 1.91502 A2 2.25125 -0.00024 0.00195 -0.00110 0.00092 2.25216 A3 2.11704 0.00030 -0.00053 -0.00058 -0.00105 2.11600 A4 1.82644 -0.00028 0.00199 -0.00088 0.00107 1.82751 A5 1.88742 -0.00045 0.01195 -0.01451 -0.00184 1.88558 A6 1.96676 0.00117 -0.01267 0.01827 0.00575 1.97251 A7 1.97915 -0.00036 0.01514 -0.02299 -0.00753 1.97163 A8 1.91588 -0.00101 -0.00091 -0.00496 -0.00584 1.91004 A9 1.88924 0.00093 -0.01563 0.02395 0.00809 1.89733 A10 1.81953 0.00026 0.00186 0.00246 0.00421 1.82373 A11 1.97492 -0.00042 0.01238 -0.02407 -0.01139 1.96353 A12 1.91576 -0.00080 -0.00577 0.00546 -0.00032 1.91545 A13 1.88340 -0.00068 0.00791 -0.01589 -0.00767 1.87574 A14 1.97124 0.00080 -0.00894 0.01584 0.00719 1.97843 A15 1.89935 0.00081 -0.00730 0.01500 0.00744 1.90679 A16 1.91807 -0.00024 -0.00167 -0.00017 -0.00216 1.91591 A17 2.24757 -0.00001 0.00122 -0.00029 0.00107 2.24863 A18 2.11746 0.00026 0.00041 0.00033 0.00088 2.11833 A19 1.93937 0.00042 -0.00146 0.00310 0.00128 1.94065 A20 1.90623 0.00065 0.00342 -0.00127 0.00225 1.90847 A21 1.94710 0.00013 -0.00211 0.00316 0.00098 1.94808 A22 1.93091 -0.00032 0.00072 -0.00262 -0.00188 1.92902 A23 1.92219 -0.00013 0.00032 -0.00005 0.00023 1.92242 A24 1.89959 -0.00066 -0.00193 -0.00106 -0.00301 1.89658 A25 1.85698 0.00028 -0.00058 0.00181 0.00125 1.85823 A26 1.90353 0.00123 0.00346 0.00089 0.00455 1.90808 A27 1.93405 -0.00064 -0.00106 -0.00264 -0.00369 1.93036 A28 1.94422 0.00017 -0.00017 0.00299 0.00270 1.94691 A29 1.90571 -0.00071 0.00024 -0.00550 -0.00533 1.90038 A30 1.92194 -0.00060 -0.00193 0.00087 -0.00113 1.92080 A31 1.85383 0.00049 -0.00070 0.00323 0.00257 1.85640 A32 1.92021 -0.00089 -0.00616 0.00173 -0.00449 1.91572 A33 1.84716 0.00155 -0.00692 0.01389 0.00674 1.85390 A34 1.90921 -0.00005 -0.01718 0.02263 0.00531 1.91451 A35 1.88626 -0.00155 0.00940 -0.01813 -0.00835 1.87790 A36 1.93037 0.00061 0.00945 -0.01069 -0.00071 1.92966 A37 1.96870 0.00032 0.00940 -0.00862 0.00142 1.97012 A38 1.98871 0.00074 0.00504 0.00056 0.00563 1.99434 A39 2.12791 -0.00085 -0.00272 -0.00139 -0.00434 2.12357 A40 2.16622 0.00013 -0.00289 0.00211 -0.00101 2.16521 A41 1.99073 0.00055 0.00380 -0.00152 0.00245 1.99318 A42 2.16605 0.00015 -0.00311 0.00331 -0.00007 2.16597 A43 2.12614 -0.00068 -0.00126 -0.00065 -0.00218 2.12396 A44 1.91996 -0.00088 -0.00817 0.00653 -0.00173 1.91823 A45 1.85636 0.00123 -0.00908 0.01339 0.00414 1.86051 A46 1.91175 0.00014 -0.00529 0.01088 0.00555 1.91730 A47 1.87395 -0.00094 0.00994 -0.01558 -0.00529 1.86866 A48 1.92918 0.00038 0.00554 -0.00757 -0.00177 1.92740 A49 1.97089 0.00005 0.00576 -0.00701 -0.00098 1.96990 D1 -0.08347 0.00066 -0.00273 0.04733 0.04455 -0.03892 D2 -2.19825 0.00146 -0.02857 0.08193 0.05367 -2.14458 D3 1.99738 -0.00012 -0.00919 0.05054 0.04123 2.03861 D4 3.08874 -0.00005 0.00021 0.00928 0.00940 3.09815 D5 0.97397 0.00075 -0.02563 0.04388 0.01852 0.99249 D6 -1.11359 -0.00082 -0.00625 0.01249 0.00608 -1.10751 D7 0.11714 -0.00096 0.00564 -0.06174 -0.05606 0.06108 D8 -3.05231 -0.00033 0.00303 -0.02715 -0.02410 -3.07641 D9 0.02292 -0.00013 -0.00093 -0.01702 -0.01791 0.00501 D10 -2.01882 0.00074 -0.01851 0.01263 -0.00561 -2.02443 D11 2.13899 0.00056 -0.01326 0.00592 -0.00714 2.13185 D12 2.07593 -0.00104 0.02395 -0.04708 -0.02337 2.05256 D13 0.03419 -0.00017 0.00637 -0.01744 -0.01107 0.02313 D14 -2.09119 -0.00035 0.01162 -0.02415 -0.01259 -2.10377 D15 -2.09190 -0.00082 0.01335 -0.03556 -0.02228 -2.11417 D16 2.14955 0.00004 -0.00423 -0.00591 -0.00998 2.13957 D17 0.02417 -0.00014 0.00103 -0.01262 -0.01150 0.01267 D18 -0.99617 0.00011 0.00735 -0.00203 0.00557 -0.99059 D19 -3.02989 0.00153 0.00307 0.01080 0.01395 -3.01594 D20 1.12766 0.00026 0.00471 0.00042 0.00523 1.13289 D21 1.03192 -0.00018 0.00179 0.00478 0.00661 1.03853 D22 -1.00180 0.00124 -0.00248 0.01760 0.01498 -0.98682 D23 -3.12744 -0.00003 -0.00085 0.00722 0.00627 -3.12117 D24 -3.08267 -0.00067 0.00972 -0.01118 -0.00120 -3.08386 D25 1.16679 0.00075 0.00544 0.00165 0.00718 1.17397 D26 -0.95885 -0.00052 0.00707 -0.00873 -0.00154 -0.96038 D27 0.04413 -0.00045 0.00445 -0.01816 -0.01375 0.03039 D28 -3.11244 -0.00010 0.00219 -0.02789 -0.02571 -3.13815 D29 2.14832 -0.00113 0.02417 -0.05245 -0.02842 2.11990 D30 -1.00826 -0.00077 0.02191 -0.06219 -0.04038 -1.04864 D31 -2.03462 -0.00008 0.01477 -0.03462 -0.01986 -2.05449 D32 1.09199 0.00028 0.01251 -0.04436 -0.03183 1.06016 D33 -1.05798 -0.00012 -0.00245 0.00925 0.00694 -1.05104 D34 0.96619 -0.00099 0.00041 0.00153 0.00210 0.96829 D35 3.10138 -0.00011 -0.00090 0.00741 0.00666 3.10804 D36 0.96415 0.00018 -0.00887 0.02540 0.01636 0.98051 D37 2.98833 -0.00070 -0.00601 0.01769 0.01152 2.99985 D38 -1.15967 0.00018 -0.00732 0.02357 0.01608 -1.14359 D39 3.05526 0.00039 -0.00931 0.02572 0.01643 3.07169 D40 -1.20376 -0.00049 -0.00644 0.01801 0.01159 -1.19216 D41 0.93143 0.00039 -0.00776 0.02389 0.01616 0.94759 D42 -0.10152 0.00088 -0.00632 0.05024 0.04387 -0.05765 D43 3.05374 0.00055 -0.00426 0.05914 0.05478 3.10853 D44 0.02474 -0.00016 0.00112 -0.00812 -0.00701 0.01773 D45 2.12306 -0.00065 0.00297 -0.01600 -0.01298 2.11008 D46 -2.10026 -0.00035 0.00131 -0.01175 -0.01044 -2.11070 D47 2.15377 0.00020 0.00246 -0.00697 -0.00452 2.14925 D48 -2.03109 -0.00029 0.00432 -0.01485 -0.01050 -2.04159 D49 0.02878 0.00002 0.00266 -0.01060 -0.00795 0.02082 D50 -2.06580 0.00044 0.00087 -0.00440 -0.00356 -2.06935 D51 0.03252 -0.00005 0.00272 -0.01227 -0.00953 0.02299 D52 2.09239 0.00025 0.00106 -0.00803 -0.00699 2.08541 D53 1.02373 0.00105 0.00372 0.00381 0.00747 1.03120 D54 -0.98934 0.00057 0.01339 -0.00684 0.00637 -0.98297 D55 3.13713 0.00089 -0.00468 0.01678 0.01213 -3.13393 D56 -1.12024 0.00054 0.00387 0.00073 0.00460 -1.11565 D57 -3.13331 0.00006 0.01354 -0.00992 0.00350 -3.12982 D58 0.99316 0.00038 -0.00453 0.01371 0.00925 1.00241 D59 3.13347 0.00065 0.00549 -0.00080 0.00470 3.13817 D60 1.12040 0.00017 0.01516 -0.01145 0.00360 1.12399 D61 -1.03631 0.00049 -0.00291 0.01218 0.00935 -1.02696 D62 -1.05293 -0.00111 -0.00896 0.00882 -0.00002 -1.05296 D63 0.95616 -0.00060 -0.01539 0.01620 0.00102 0.95717 D64 3.11909 -0.00085 0.01049 -0.01366 -0.00325 3.11584 D65 3.11457 -0.00064 -0.00995 0.01489 0.00498 3.11955 D66 -1.15953 -0.00014 -0.01638 0.02226 0.00602 -1.15351 D67 1.00341 -0.00039 0.00950 -0.00760 0.00175 1.00516 D68 1.08550 -0.00047 -0.00815 0.01368 0.00560 1.09110 D69 3.09459 0.00003 -0.01459 0.02106 0.00664 3.10123 D70 -1.02566 -0.00022 0.01130 -0.00880 0.00238 -1.02328 D71 1.03014 -0.00022 0.00814 -0.00877 -0.00069 1.02944 D72 -2.08455 -0.00095 0.02095 -0.05974 -0.03881 -2.12335 D73 -1.02642 0.00078 0.01441 -0.00905 0.00517 -1.02125 D74 2.14208 0.00004 0.02723 -0.06002 -0.03294 2.10914 D75 3.11709 0.00089 -0.01214 0.02298 0.01102 3.12811 D76 0.00241 0.00016 0.00067 -0.02799 -0.02709 -0.02468 D77 0.00557 0.00023 0.00123 -0.00613 -0.00490 0.00067 D78 -3.11115 -0.00068 0.01490 -0.05755 -0.04263 3.12941 D79 3.11958 0.00097 -0.01189 0.04607 0.03420 -3.12941 D80 0.00286 0.00006 0.00178 -0.00535 -0.00353 -0.00067 D81 -1.03174 0.00021 -0.00595 0.00977 0.00384 -1.02791 D82 1.02316 -0.00065 -0.01528 0.01642 0.00130 1.02446 D83 -3.12907 -0.00080 0.00324 -0.00838 -0.00520 -3.13427 D84 2.08561 0.00112 -0.01935 0.05994 0.04059 2.12620 D85 -2.14267 0.00025 -0.02868 0.06659 0.03805 -2.10462 D86 -0.01172 0.00011 -0.01017 0.04179 0.03155 0.01983 Item Value Threshold Converged? Maximum Force 0.019210 0.000450 NO RMS Force 0.002210 0.000300 NO Maximum Displacement 0.087778 0.001800 NO RMS Displacement 0.022111 0.001200 NO Predicted change in Energy=-1.814209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455695 1.162446 -0.176106 2 6 0 0.137736 0.782367 -0.824640 3 6 0 0.142964 -0.752669 -0.847594 4 6 0 1.464816 -1.138494 -0.201687 5 8 0 2.146516 0.008685 0.198230 6 1 0 0.112742 1.223816 -1.824393 7 1 0 0.144122 -1.156111 -1.864240 8 8 0 1.912749 -2.231372 -0.002393 9 8 0 1.913446 2.251595 0.020097 10 6 0 -1.065972 -0.813395 1.397508 11 6 0 -1.054489 0.742025 1.431576 12 6 0 -1.109736 1.287974 -0.020216 13 6 0 -2.322478 0.678391 -0.692863 14 6 0 -2.319477 -0.661759 -0.724559 15 6 0 -1.102903 -1.295889 -0.079701 16 1 0 -1.918575 1.121460 1.985816 17 1 0 -0.165674 1.126854 1.944181 18 1 0 -0.194339 -1.234810 1.910466 19 1 0 -1.948379 -1.201998 1.915039 20 1 0 -3.120216 1.294918 -1.098238 21 1 0 -3.114374 -1.262707 -1.157982 22 1 0 -1.119285 -2.387853 -0.124139 23 1 0 -1.128957 2.380813 -0.018905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517258 0.000000 3 C 2.416987 1.535217 0.000000 4 C 2.301100 2.416385 1.520970 0.000000 5 O 1.395896 2.383284 2.384875 1.393079 0.000000 6 H 2.127002 1.093164 2.204890 3.168877 3.115090 7 H 3.153684 2.199660 1.093771 2.123351 3.101631 8 O 3.428859 3.592963 2.456230 1.197808 2.261139 9 O 1.197613 2.454660 3.593480 3.426829 2.262012 10 C 3.569176 2.988865 2.550627 3.011312 3.526211 11 C 3.010386 2.552164 2.977015 3.542710 3.507900 12 C 2.573227 1.568096 2.533385 3.542456 3.505350 13 C 3.843948 2.465934 2.854869 4.229174 4.605916 14 C 4.228528 2.851914 2.467188 3.849876 4.609353 15 C 3.549526 2.532444 1.561068 2.575429 3.512533 16 H 4.007654 3.498866 3.973728 4.619513 4.578068 17 H 2.669405 2.806617 3.379626 3.520660 3.105619 18 H 3.580954 3.414686 2.820129 2.687612 3.155572 19 H 4.642328 3.974346 3.493960 4.016773 4.602321 20 H 4.669780 3.309354 3.860542 5.267620 5.574379 21 H 5.266021 3.856120 3.311605 4.679627 5.579670 22 H 4.386097 3.481537 2.188718 2.871322 4.063592 23 H 2.861740 2.192886 3.481841 4.375681 4.050045 6 7 8 9 10 6 H 0.000000 7 H 2.380467 0.000000 8 O 4.300934 2.784008 0.000000 9 O 2.775070 4.277113 4.483023 0.000000 10 C 3.990018 3.495823 3.583735 4.490919 0.000000 11 C 3.492261 3.987730 4.438677 3.616589 1.555835 12 C 2.180281 3.308495 4.639131 3.173298 2.535273 13 C 2.740099 3.289626 5.184652 4.574531 2.859001 14 C 3.268136 2.759090 4.571318 5.192281 2.469299 15 C 3.297068 2.181557 3.158364 4.657571 1.554448 16 H 4.319076 4.925950 5.465666 4.452600 2.194699 17 H 3.780088 4.451064 4.403030 3.047930 2.207704 18 H 4.481999 3.790666 3.015291 4.491244 1.095655 19 H 4.910819 4.320141 4.432208 5.516503 1.094300 20 H 3.314269 4.153337 6.242302 5.244394 3.859230 21 H 4.128095 3.335860 5.248396 6.246372 3.305807 22 H 4.177668 2.478172 3.038510 5.544614 2.190244 23 H 2.477952 4.187579 5.524897 3.045395 3.494733 11 12 13 14 15 11 C 0.000000 12 C 1.552035 0.000000 13 C 2.474892 1.514856 0.000000 14 C 2.867006 2.400215 1.340528 0.000000 15 C 2.537596 2.584557 2.400232 1.515921 0.000000 16 H 1.094440 2.169357 2.744953 3.269056 3.282569 17 H 1.095833 2.185421 3.436121 3.867839 3.293050 18 H 2.208409 3.306044 3.868674 3.433359 2.188603 19 H 2.193627 3.263203 3.236815 2.719752 2.168555 20 H 3.312534 2.281274 1.086656 2.146952 3.437914 21 H 3.868835 3.437886 2.147393 1.086671 2.282500 22 H 3.495795 3.677309 3.342600 2.186405 1.092991 23 H 2.189764 1.093008 2.185624 3.342533 3.677297 16 17 18 19 20 16 H 0.000000 17 H 1.753404 0.000000 18 H 2.920733 2.362079 0.000000 19 H 2.324727 2.932991 1.754353 0.000000 20 H 3.314426 4.244276 4.900264 4.085050 0.000000 21 H 4.122821 4.901862 4.235889 3.287353 2.558329 22 H 4.172056 4.188137 2.514886 2.500380 4.302952 23 H 2.495670 2.520720 4.203417 4.153086 2.511821 21 22 23 21 H 0.000000 22 H 2.512999 0.000000 23 H 4.302861 4.769837 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 1.461797 1.143834 -0.170814 2 6 0 0.140061 0.775058 -0.818183 3 6 0 0.127645 -0.760047 -0.831949 4 6 0 1.444465 -1.157171 -0.182621 5 8 0 2.139006 -0.015532 0.211006 6 1 0 0.120929 1.210766 -1.820580 7 1 0 0.124957 -1.169560 -1.846161 8 8 0 1.879639 -2.253914 0.023589 9 8 0 1.931895 2.228802 0.019260 10 6 0 -1.083665 -0.793413 1.412447 11 6 0 -1.054314 0.761949 1.437219 12 6 0 -1.102141 1.299789 -0.017859 13 6 0 -2.321289 0.700173 -0.687880 14 6 0 -2.333683 -0.640089 -0.711555 15 6 0 -1.124990 -1.284293 -0.061880 16 1 0 -1.914411 1.154610 1.988443 17 1 0 -0.161531 1.139596 1.948268 18 1 0 -0.217339 -1.221743 1.928658 19 1 0 -1.970889 -1.168734 1.931543 20 1 0 -3.111565 1.323394 -1.097615 21 1 0 -3.135102 -1.234441 -1.142052 22 1 0 -1.153899 -2.376243 -0.099799 23 1 0 -1.108788 2.392764 -0.023103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694216 0.9028401 0.6720698 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 831.7996256688 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) = -612.755480712 A.U. after 12 cycles Convg = 0.8053D-08 -V/T = 2.0091 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 0.002810732 -0.000507864 -0.000342307 2 6 -0.003040424 0.002079719 0.002916254 3 6 0.001346999 -0.000964436 -0.000128532 4 6 -0.001075500 -0.000176826 0.003357636 5 8 -0.000331662 0.000595699 -0.001622741 6 1 0.000250673 0.000425080 -0.000316650 7 1 -0.000760255 -0.000624780 -0.000227427 8 8 0.000084545 0.000238617 -0.000512772 9 8 -0.000956868 -0.000222856 0.000990928 10 6 0.001332771 0.001063489 0.000198116 11 6 0.000968953 -0.001445080 0.000545845 12 6 -0.000928539 0.002458845 -0.001958242 13 6 -0.000216468 -0.002394188 -0.000456267 14 6 0.000635773 0.002363075 -0.000792105 15 6 -0.003127717 -0.002898652 0.000234208 16 1 0.000134693 0.000368293 -0.000570822 17 1 0.000691712 -0.000310841 -0.000064063 18 1 0.000797411 0.000355943 -0.000064594 19 1 0.000215512 -0.000460690 -0.000470869 20 1 0.000124995 0.000165075 0.000208704 21 1 0.000174943 -0.000140139 0.000159022 22 1 0.000427157 0.000049675 -0.000550678 23 1 0.000440564 -0.000017158 -0.000532644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357636 RMS 0.001225333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002526100 RMS 0.000539219 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.63D-03 DEPred=-1.81D-03 R= 8.96D-01 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 7.1352D-01 6.6577D-01 Trust test= 8.96D-01 RLast= 2.22D-01 DXMaxT set to 6.66D-01 ITU= 1 0 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00725 0.00887 0.00946 0.01234 Eigenvalues --- 0.01436 0.01868 0.01978 0.02120 0.02766 Eigenvalues --- 0.03177 0.03582 0.03914 0.04234 0.04342 Eigenvalues --- 0.04877 0.04922 0.05010 0.05258 0.05531 Eigenvalues --- 0.05777 0.06546 0.07531 0.07661 0.07794 Eigenvalues --- 0.07837 0.08315 0.08922 0.09611 0.10129 Eigenvalues --- 0.12592 0.14626 0.16002 0.16032 0.16190 Eigenvalues --- 0.19153 0.22046 0.24530 0.24866 0.25024 Eigenvalues --- 0.25490 0.26651 0.27663 0.29295 0.30386 Eigenvalues --- 0.30553 0.32448 0.34082 0.34217 0.34258 Eigenvalues --- 0.34263 0.34697 0.34797 0.34956 0.35129 Eigenvalues --- 0.35144 0.35182 0.35310 0.42549 0.45185 Eigenvalues --- 0.50132 1.05164 1.05261 RFO step: Lambda=-7.03420475D-04 EMin= 4.16394665D-03 Quartic linear search produced a step of -0.06901. Iteration 1 RMS(Cart)= 0.01781553 RMS(Int)= 0.00019563 Iteration 2 RMS(Cart)= 0.00022390 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86720 0.00103 0.00012 0.00558 0.00567 2.87287 R2 2.63786 -0.00067 -0.00012 -0.00295 -0.00308 2.63478 R3 2.26316 -0.00040 -0.00004 -0.00035 -0.00038 2.26278 R4 2.90114 0.00150 0.00073 0.00992 0.01062 2.91176 R5 2.06578 0.00046 -0.00001 0.00189 0.00189 2.06767 R6 2.96327 -0.00253 -0.00558 -0.00491 -0.01048 2.95279 R7 2.87422 0.00003 0.00007 0.00022 0.00030 2.87452 R8 2.06693 0.00044 -0.00005 0.00163 0.00158 2.06850 R9 2.94999 -0.00097 -0.00502 0.02006 0.01502 2.96501 R10 2.63254 0.00007 0.00003 -0.00109 -0.00104 2.63150 R11 2.26353 -0.00027 -0.00002 -0.00026 -0.00028 2.26325 R12 2.94010 -0.00041 -0.00035 0.00176 0.00144 2.94154 R13 2.93748 -0.00024 -0.00004 -0.00115 -0.00118 2.93630 R14 2.07049 0.00047 0.00000 0.00163 0.00163 2.07212 R15 2.06793 -0.00023 0.00000 -0.00082 -0.00082 2.06711 R16 2.93292 0.00047 -0.00002 0.00366 0.00365 2.93657 R17 2.06819 -0.00027 -0.00002 -0.00100 -0.00102 2.06717 R18 2.07082 0.00042 -0.00002 0.00154 0.00152 2.07234 R19 2.86266 0.00090 0.00017 0.00095 0.00112 2.86378 R20 2.06549 -0.00003 0.00004 0.00008 0.00012 2.06561 R21 2.53323 -0.00021 -0.00035 -0.00262 -0.00297 2.53026 R22 2.05348 -0.00008 0.00000 -0.00023 -0.00023 2.05325 R23 2.86468 0.00055 0.00021 -0.00166 -0.00147 2.86321 R24 2.05351 -0.00011 0.00003 -0.00051 -0.00049 2.05302 R25 2.06545 -0.00003 -0.00004 0.00017 0.00013 2.06558 A1 1.91502 -0.00018 -0.00004 0.00260 0.00236 1.91738 A2 2.25216 -0.00022 -0.00006 -0.00286 -0.00296 2.24921 A3 2.11600 0.00040 0.00007 0.00035 0.00039 2.11639 A4 1.82751 -0.00037 -0.00007 -0.00468 -0.00481 1.82271 A5 1.88558 0.00013 0.00013 -0.00263 -0.00250 1.88309 A6 1.97251 0.00019 -0.00040 -0.00095 -0.00129 1.97122 A7 1.97163 -0.00002 0.00052 0.00231 0.00283 1.97445 A8 1.91004 0.00026 0.00040 0.00303 0.00341 1.91345 A9 1.89733 -0.00019 -0.00056 0.00264 0.00207 1.89940 A10 1.82373 -0.00005 -0.00029 0.00090 0.00055 1.82429 A11 1.96353 0.00007 0.00079 0.00758 0.00836 1.97188 A12 1.91545 0.00024 0.00002 -0.00072 -0.00078 1.91466 A13 1.87574 0.00064 0.00053 0.00793 0.00840 1.88413 A14 1.97843 -0.00048 -0.00050 -0.01252 -0.01297 1.96545 A15 1.90679 -0.00040 -0.00051 -0.00283 -0.00330 1.90349 A16 1.91591 -0.00013 0.00015 0.00103 0.00068 1.91659 A17 2.24863 0.00002 -0.00007 -0.00010 -0.00060 2.24803 A18 2.11833 0.00012 -0.00006 0.00036 -0.00013 2.11820 A19 1.94065 0.00074 -0.00009 0.00292 0.00272 1.94337 A20 1.90847 0.00024 -0.00016 0.00206 0.00182 1.91029 A21 1.94808 -0.00009 -0.00007 -0.00830 -0.00837 1.93971 A22 1.92902 0.00008 0.00013 0.00929 0.00947 1.93850 A23 1.92242 0.00009 -0.00002 -0.00182 -0.00181 1.92061 A24 1.89658 -0.00054 0.00021 -0.00475 -0.00456 1.89202 A25 1.85823 0.00021 -0.00009 0.00359 0.00351 1.86174 A26 1.90808 0.00051 -0.00031 0.00489 0.00450 1.91258 A27 1.93036 -0.00009 0.00025 0.00646 0.00673 1.93709 A28 1.94691 -0.00009 -0.00019 -0.00686 -0.00701 1.93990 A29 1.90038 -0.00046 0.00037 -0.00434 -0.00396 1.89642 A30 1.92080 -0.00016 0.00008 -0.00414 -0.00406 1.91674 A31 1.85640 0.00027 -0.00018 0.00386 0.00368 1.86008 A32 1.91572 -0.00168 0.00031 -0.01825 -0.01800 1.89771 A33 1.85390 0.00035 -0.00047 0.00809 0.00766 1.86156 A34 1.91451 -0.00002 -0.00037 -0.00148 -0.00186 1.91266 A35 1.87790 0.00039 0.00058 0.00138 0.00195 1.87986 A36 1.92966 0.00058 0.00005 0.00557 0.00558 1.93525 A37 1.97012 0.00030 -0.00010 0.00398 0.00386 1.97398 A38 1.99434 0.00018 -0.00039 0.00444 0.00402 1.99836 A39 2.12357 -0.00035 0.00030 -0.00486 -0.00451 2.11906 A40 2.16521 0.00017 0.00007 0.00038 0.00050 2.16571 A41 1.99318 0.00034 -0.00017 0.00489 0.00466 1.99784 A42 2.16597 0.00008 0.00001 0.00000 0.00004 2.16601 A43 2.12396 -0.00042 0.00015 -0.00500 -0.00481 2.11915 A44 1.91823 -0.00179 0.00012 -0.02723 -0.02713 1.89110 A45 1.86051 -0.00012 -0.00029 0.00271 0.00250 1.86300 A46 1.91730 0.00022 -0.00038 -0.00095 -0.00133 1.91598 A47 1.86866 0.00087 0.00037 0.01218 0.01248 1.88114 A48 1.92740 0.00046 0.00012 0.00739 0.00734 1.93475 A49 1.96990 0.00029 0.00007 0.00484 0.00481 1.97472 D1 -0.03892 -0.00020 -0.00307 0.01330 0.01020 -0.02871 D2 -2.14458 -0.00005 -0.00370 0.01443 0.01071 -2.13387 D3 2.03861 -0.00001 -0.00285 0.01351 0.01061 2.04923 D4 3.09815 0.00042 -0.00065 0.03770 0.03703 3.13518 D5 0.99249 0.00058 -0.00128 0.03883 0.03754 1.03002 D6 -1.10751 0.00061 -0.00042 0.03791 0.03744 -1.07006 D7 0.06108 -0.00020 0.00387 -0.03879 -0.03493 0.02614 D8 -3.07641 -0.00077 0.00166 -0.06094 -0.05936 -3.13577 D9 0.00501 0.00050 0.00124 0.01419 0.01543 0.02044 D10 -2.02443 -0.00027 0.00039 0.00050 0.00089 -2.02354 D11 2.13185 0.00003 0.00049 -0.00052 -0.00002 2.13183 D12 2.05256 0.00043 0.00161 0.00934 0.01094 2.06350 D13 0.02313 -0.00034 0.00076 -0.00435 -0.00360 0.01953 D14 -2.10377 -0.00004 0.00087 -0.00537 -0.00451 -2.10829 D15 -2.11417 0.00036 0.00154 0.01641 0.01794 -2.09623 D16 2.13957 -0.00041 0.00069 0.00272 0.00340 2.14298 D17 0.01267 -0.00011 0.00079 0.00170 0.00249 0.01516 D18 -0.99059 0.00060 -0.00038 0.00995 0.00954 -0.98105 D19 -3.01594 0.00078 -0.00096 0.01306 0.01215 -3.00380 D20 1.13289 0.00022 -0.00036 0.00419 0.00388 1.13676 D21 1.03853 0.00042 -0.00046 0.00553 0.00499 1.04352 D22 -0.98682 0.00061 -0.00103 0.00864 0.00760 -0.97922 D23 -3.12117 0.00005 -0.00043 -0.00023 -0.00067 -3.12184 D24 -3.08386 0.00044 0.00008 0.01206 0.01208 -3.07178 D25 1.17397 0.00063 -0.00050 0.01517 0.01469 1.18866 D26 -0.96038 0.00007 0.00011 0.00630 0.00642 -0.95396 D27 0.03039 -0.00068 0.00095 -0.03783 -0.03687 -0.00649 D28 -3.13815 0.00012 0.00177 0.01778 0.01954 -3.11861 D29 2.11990 -0.00032 0.00196 -0.02486 -0.02286 2.09704 D30 -1.04864 0.00048 0.00279 0.03075 0.03356 -1.01508 D31 -2.05449 -0.00068 0.00137 -0.03076 -0.02934 -2.08383 D32 1.06016 0.00012 0.00220 0.02486 0.02707 1.08723 D33 -1.05104 -0.00051 -0.00048 -0.01291 -0.01337 -1.06441 D34 0.96829 -0.00046 -0.00014 -0.01086 -0.01100 0.95729 D35 3.10804 -0.00006 -0.00046 -0.00385 -0.00438 3.10366 D36 0.98051 -0.00070 -0.00113 -0.01997 -0.02108 0.95943 D37 2.99985 -0.00066 -0.00079 -0.01791 -0.01872 2.98113 D38 -1.14359 -0.00026 -0.00111 -0.01091 -0.01209 -1.15568 D39 3.07169 -0.00048 -0.00113 -0.02003 -0.02110 3.05059 D40 -1.19216 -0.00043 -0.00080 -0.01797 -0.01874 -1.21090 D41 0.94759 -0.00003 -0.00112 -0.01097 -0.01212 0.93547 D42 -0.05765 0.00054 -0.00303 0.04860 0.04561 -0.01204 D43 3.10853 -0.00018 -0.00378 -0.00213 -0.00587 3.10265 D44 0.01773 -0.00018 0.00048 -0.01268 -0.01223 0.00550 D45 2.11008 -0.00048 0.00090 -0.01093 -0.01003 2.10004 D46 -2.11070 -0.00026 0.00072 -0.00628 -0.00556 -2.11626 D47 2.14925 0.00004 0.00031 -0.01908 -0.01880 2.13045 D48 -2.04159 -0.00027 0.00072 -0.01733 -0.01660 -2.05819 D49 0.02082 -0.00005 0.00055 -0.01268 -0.01213 0.00869 D50 -2.06935 0.00029 0.00025 -0.01384 -0.01364 -2.08299 D51 0.02299 -0.00001 0.00066 -0.01209 -0.01143 0.01156 D52 2.08541 0.00021 0.00048 -0.00744 -0.00697 2.07844 D53 1.03120 0.00045 -0.00052 0.01754 0.01695 1.04815 D54 -0.98297 0.00104 -0.00044 0.02162 0.02124 -0.96174 D55 -3.13393 -0.00015 -0.00084 0.00328 0.00237 -3.13156 D56 -1.11565 0.00035 -0.00032 0.02776 0.02740 -1.08825 D57 -3.12982 0.00094 -0.00024 0.03185 0.03169 -3.09813 D58 1.00241 -0.00025 -0.00064 0.01350 0.01282 1.01523 D59 3.13817 0.00036 -0.00032 0.02720 0.02681 -3.11821 D60 1.12399 0.00095 -0.00025 0.03128 0.03110 1.15509 D61 -1.02696 -0.00024 -0.00065 0.01294 0.01223 -1.01473 D62 -1.05296 -0.00061 0.00000 -0.00349 -0.00351 -1.05646 D63 0.95717 -0.00086 -0.00007 -0.00265 -0.00272 0.95445 D64 3.11584 0.00014 0.00022 0.00671 0.00695 3.12280 D65 3.11955 -0.00053 -0.00034 -0.01170 -0.01205 3.10750 D66 -1.15351 -0.00077 -0.00042 -0.01086 -0.01127 -1.16478 D67 1.00516 0.00022 -0.00012 -0.00149 -0.00159 1.00357 D68 1.09110 -0.00050 -0.00039 -0.01153 -0.01194 1.07916 D69 3.10123 -0.00074 -0.00046 -0.01069 -0.01116 3.09007 D70 -1.02328 0.00026 -0.00016 -0.00132 -0.00148 -1.02477 D71 1.02944 -0.00052 0.00005 -0.00896 -0.00895 1.02050 D72 -2.12335 -0.00057 0.00268 -0.01188 -0.00926 -2.13261 D73 -1.02125 0.00106 -0.00036 0.00740 0.00708 -1.01417 D74 2.10914 0.00101 0.00227 0.00448 0.00676 2.11590 D75 3.12811 -0.00014 -0.00076 -0.00314 -0.00387 3.12424 D76 -0.02468 -0.00019 0.00187 -0.00606 -0.00419 -0.02887 D77 0.00067 0.00027 0.00034 0.00585 0.00615 0.00682 D78 3.12941 0.00007 0.00294 -0.00416 -0.00127 3.12814 D79 -3.12941 0.00033 -0.00236 0.00888 0.00651 -3.12290 D80 -0.00067 0.00012 0.00024 -0.00112 -0.00091 -0.00158 D81 -1.02791 0.00059 -0.00026 0.00729 0.00703 -1.02087 D82 1.02446 -0.00112 -0.00009 -0.01683 -0.01698 1.00748 D83 -3.13427 0.00023 0.00036 0.00377 0.00411 -3.13016 D84 2.12620 0.00079 -0.00280 0.01699 0.01419 2.14039 D85 -2.10462 -0.00092 -0.00263 -0.00713 -0.00982 -2.11444 D86 0.01983 0.00042 -0.00218 0.01347 0.01127 0.03110 Item Value Threshold Converged? Maximum Force 0.002526 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.090836 0.001800 NO RMS Displacement 0.017884 0.001200 NO Predicted change in Energy=-3.773346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447885 1.161960 -0.163205 2 6 0 0.132008 0.785680 -0.825069 3 6 0 0.140146 -0.754974 -0.847524 4 6 0 1.446569 -1.139470 -0.169837 5 8 0 2.140211 0.008730 0.203839 6 1 0 0.119451 1.230006 -1.824874 7 1 0 0.151777 -1.167542 -1.861335 8 8 0 1.898569 -2.231532 0.023783 9 8 0 1.888203 2.251171 0.068166 10 6 0 -1.048294 -0.814295 1.387536 11 6 0 -1.041875 0.741971 1.419025 12 6 0 -1.115410 1.292595 -0.032258 13 6 0 -2.331344 0.679177 -0.696940 14 6 0 -2.330467 -0.659391 -0.729056 15 6 0 -1.118122 -1.301739 -0.086197 16 1 0 -1.897088 1.125965 1.982745 17 1 0 -0.142310 1.123921 1.916522 18 1 0 -0.156310 -1.223361 1.876799 19 1 0 -1.912617 -1.214905 1.925125 20 1 0 -3.130431 1.297352 -1.096780 21 1 0 -3.129157 -1.258970 -1.156717 22 1 0 -1.134104 -2.393613 -0.134537 23 1 0 -1.131357 2.385551 -0.033956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520258 0.000000 3 C 2.419320 1.540839 0.000000 4 C 2.301441 2.421488 1.521130 0.000000 5 O 1.394266 2.386458 2.385134 1.392529 0.000000 6 H 2.128499 1.094163 2.212642 3.180378 3.112983 7 H 3.160716 2.211179 1.094605 2.130361 3.098778 8 O 3.428392 3.597896 2.455901 1.197661 2.260439 9 O 1.197411 2.455556 3.595984 3.427556 2.260633 10 C 3.541369 2.974669 2.532075 2.958968 3.499297 11 C 2.979723 2.532957 2.962307 3.500951 3.484250 12 C 2.569960 1.562551 2.536458 3.535196 3.507581 13 C 3.847146 2.468981 2.861421 4.225867 4.610392 14 C 4.232429 2.856787 2.475298 3.848273 4.615587 15 C 3.558109 2.542848 1.569016 2.571180 3.523944 16 H 3.974323 3.480926 3.962156 4.576664 4.551100 17 H 2.618288 2.775965 3.354098 3.464155 3.063795 18 H 3.524886 3.379270 2.780145 2.600957 3.096910 19 H 4.615581 3.968173 3.480367 3.959632 4.570068 20 H 4.674492 3.313480 3.869218 5.267472 5.579591 21 H 5.272313 3.863390 3.322342 4.682465 5.587881 22 H 4.394268 3.491100 2.194813 2.869494 4.075155 23 H 2.857686 2.186673 3.484467 4.369204 4.050801 6 7 8 9 10 6 H 0.000000 7 H 2.398043 0.000000 8 O 4.308717 2.781551 0.000000 9 O 2.784755 4.292523 4.482936 0.000000 10 C 3.982759 3.481396 3.542935 4.445316 0.000000 11 C 3.479904 3.978920 4.408473 3.562003 1.556598 12 C 2.177675 3.317161 4.637531 3.154464 2.541517 13 C 2.753552 3.306370 5.184963 4.567399 2.867354 14 C 3.282185 2.775213 4.574182 5.186918 2.479501 15 C 3.311241 2.186725 3.158645 4.656715 1.553823 16 H 4.309897 4.922903 5.432986 4.388636 2.199849 17 H 3.752041 4.428260 4.359669 2.968181 2.203931 18 H 4.449431 3.751223 2.944929 4.418548 1.096517 19 H 4.916236 4.312916 4.378787 5.468840 1.093866 20 H 3.331125 4.175301 6.244961 5.239614 3.868614 21 H 4.146672 3.356989 5.255235 6.244624 3.316768 22 H 4.190376 2.477613 3.041125 5.545219 2.195067 23 H 2.471274 4.196453 5.522793 3.024273 3.502364 11 12 13 14 15 11 C 0.000000 12 C 1.553968 0.000000 13 C 2.478705 1.515447 0.000000 14 C 2.870285 2.402528 1.338954 0.000000 15 C 2.539342 2.594897 2.401863 1.515143 0.000000 16 H 1.093902 2.167723 2.751165 3.275542 3.283452 17 H 1.096635 2.184747 3.438001 3.868761 3.293466 18 H 2.203705 3.300668 3.869698 3.440276 2.187368 19 H 2.200839 3.279397 3.261611 2.743696 2.164296 20 H 3.316593 2.278934 1.086532 2.145695 3.438887 21 H 3.872332 3.439486 2.145766 1.086413 2.278619 22 H 3.500564 3.687675 3.345403 2.189124 1.093060 23 H 2.195566 1.093073 2.188887 3.345549 3.687684 16 17 18 19 20 16 H 0.000000 17 H 1.756028 0.000000 18 H 2.925896 2.347660 0.000000 19 H 2.341631 2.933286 1.756992 0.000000 20 H 3.321744 4.247227 4.903220 4.114173 0.000000 21 H 4.130633 4.903491 4.247506 3.313557 2.557025 22 H 4.177615 4.190888 2.524093 2.497528 4.305167 23 H 2.497995 2.524735 4.198327 4.172726 2.511985 21 22 23 21 H 0.000000 22 H 2.512470 0.000000 23 H 4.305151 4.780223 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 1.455621 1.145157 -0.186874 2 6 0 0.126910 0.777259 -0.827468 3 6 0 0.119275 -0.763524 -0.838203 4 6 0 1.431122 -1.156127 -0.175814 5 8 0 2.141406 -0.012235 0.179353 6 1 0 0.104834 1.214140 -1.830384 7 1 0 0.112590 -1.183819 -1.848879 8 8 0 1.874805 -2.251225 0.019882 9 8 0 1.910036 2.231561 0.029982 10 6 0 -1.038335 -0.793942 1.413556 11 6 0 -1.015863 0.762372 1.433001 12 6 0 -1.104154 1.302758 -0.021305 13 6 0 -2.335356 0.696707 -0.664285 14 6 0 -2.348357 -0.642006 -0.686130 15 6 0 -1.133648 -1.291749 -0.055278 16 1 0 -1.859215 1.159256 2.005593 17 1 0 -0.105643 1.138920 1.914994 18 1 0 -0.143747 -1.208332 1.893495 19 1 0 -1.899033 -1.181704 1.966171 20 1 0 -3.133712 1.319921 -1.057710 21 1 0 -3.158924 -1.236662 -1.098028 22 1 0 -1.161258 -2.383738 -0.095005 23 1 0 -1.109156 2.395775 -0.031173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708427 0.9086831 0.6739613 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 832.5934687044 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) = -612.755622853 A.U. after 12 cycles Convg = 0.5702D-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 -0.000194274 -0.000400822 0.001570606 2 6 -0.000135453 -0.000879418 -0.000308914 3 6 -0.002897194 -0.000951287 0.002170374 4 6 0.002374405 0.000145808 -0.005386331 5 8 -0.000643072 0.000469497 0.000287062 6 1 0.000263983 -0.000529787 -0.000258584 7 1 0.000402803 0.000204331 0.000289475 8 8 -0.000925681 -0.000039652 0.001905462 9 8 0.000213497 0.000247450 -0.000430549 10 6 -0.000740115 0.000647737 0.000297398 11 6 0.000065480 -0.000329695 0.000768363 12 6 -0.000324317 0.000172622 -0.000007377 13 6 0.000644391 0.000093397 -0.000328182 14 6 0.000617267 0.000028027 0.000561488 15 6 0.002062340 0.000992221 -0.001643027 16 1 -0.000056851 -0.000258892 0.000248345 17 1 -0.000419659 -0.000022939 0.000057664 18 1 -0.000444118 -0.000163159 -0.000163569 19 1 -0.000009057 0.000479288 0.000672821 20 1 0.000023642 0.000028673 -0.000044183 21 1 -0.000072984 -0.000035268 -0.000032155 22 1 0.000264593 0.000306388 -0.000254430 23 1 -0.000069627 -0.000204521 0.000028243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386331 RMS 0.001014591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001649627 RMS 0.000381631 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.42D-04 DEPred=-3.77D-04 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.75D-01 DXMaxT set to 6.66D-01 ITU= 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00393 0.00659 0.00739 0.01239 0.01329 Eigenvalues --- 0.01445 0.01868 0.02046 0.02147 0.02896 Eigenvalues --- 0.03213 0.03615 0.04041 0.04200 0.04510 Eigenvalues --- 0.04824 0.04926 0.05079 0.05254 0.05433 Eigenvalues --- 0.05770 0.06636 0.07667 0.07787 0.07829 Eigenvalues --- 0.08083 0.08680 0.09098 0.09509 0.10534 Eigenvalues --- 0.12511 0.14670 0.16006 0.16029 0.16434 Eigenvalues --- 0.19189 0.21865 0.24195 0.24573 0.25012 Eigenvalues --- 0.25121 0.26671 0.27553 0.29417 0.30378 Eigenvalues --- 0.30539 0.32335 0.34082 0.34219 0.34258 Eigenvalues --- 0.34306 0.34680 0.34796 0.34946 0.35138 Eigenvalues --- 0.35144 0.35194 0.35507 0.42619 0.45145 Eigenvalues --- 0.50280 1.05175 1.05256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.85741284D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61980 0.38020 Iteration 1 RMS(Cart)= 0.00992327 RMS(Int)= 0.00021131 Iteration 2 RMS(Cart)= 0.00017031 RMS(Int)= 0.00012098 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87287 0.00012 -0.00216 0.00418 0.00184 2.87471 R2 2.63478 -0.00073 0.00117 -0.00284 -0.00174 2.63304 R3 2.26278 0.00022 0.00015 -0.00013 0.00001 2.26279 R4 2.91176 -0.00031 -0.00404 0.00599 0.00193 2.91369 R5 2.06767 0.00002 -0.00072 0.00148 0.00077 2.06844 R6 2.95279 0.00039 0.00398 0.00061 0.00457 2.95737 R7 2.87452 -0.00025 -0.00012 0.00055 0.00060 2.87512 R8 2.06850 -0.00034 -0.00060 0.00085 0.00025 2.06875 R9 2.96501 -0.00165 -0.00571 -0.00503 -0.01071 2.95430 R10 2.63150 0.00001 0.00040 -0.00077 -0.00024 2.63126 R11 2.26325 -0.00001 0.00011 -0.00025 -0.00014 2.26311 R12 2.94154 -0.00064 -0.00055 -0.00050 -0.00105 2.94049 R13 2.93630 0.00107 0.00045 0.00302 0.00347 2.93977 R14 2.07212 -0.00037 -0.00062 0.00049 -0.00012 2.07199 R15 2.06711 0.00016 0.00031 -0.00037 -0.00006 2.06705 R16 2.93657 0.00072 -0.00139 0.00425 0.00286 2.93944 R17 2.06717 0.00008 0.00039 -0.00054 -0.00016 2.06702 R18 2.07234 -0.00033 -0.00058 0.00053 -0.00005 2.07229 R19 2.86378 -0.00085 -0.00042 0.00071 0.00027 2.86405 R20 2.06561 -0.00020 -0.00005 -0.00027 -0.00032 2.06529 R21 2.53026 -0.00061 0.00113 -0.00182 -0.00070 2.52955 R22 2.05325 0.00001 0.00009 -0.00021 -0.00012 2.05313 R23 2.86321 -0.00074 0.00056 -0.00048 0.00008 2.86329 R24 2.05302 0.00009 0.00019 -0.00018 0.00000 2.05303 R25 2.06558 -0.00030 -0.00005 -0.00027 -0.00032 2.06527 A1 1.91738 -0.00009 -0.00090 0.00073 -0.00020 1.91718 A2 2.24921 -0.00008 0.00112 -0.00186 -0.00067 2.24854 A3 2.11639 0.00018 -0.00015 0.00104 0.00096 2.11734 A4 1.82271 0.00015 0.00183 -0.00207 -0.00028 1.82243 A5 1.88309 -0.00002 0.00095 -0.00263 -0.00168 1.88141 A6 1.97122 -0.00010 0.00049 0.00127 0.00175 1.97297 A7 1.97445 -0.00018 -0.00107 -0.00391 -0.00497 1.96948 A8 1.91345 0.00009 -0.00130 0.00154 0.00027 1.91372 A9 1.89940 0.00005 -0.00079 0.00533 0.00455 1.90395 A10 1.82429 -0.00021 -0.00021 -0.00037 -0.00042 1.82386 A11 1.97188 0.00018 -0.00318 0.00032 -0.00288 1.96900 A12 1.91466 -0.00019 0.00030 0.00142 0.00168 1.91634 A13 1.88413 -0.00054 -0.00319 -0.00318 -0.00639 1.87774 A14 1.96545 0.00074 0.00493 0.00157 0.00642 1.97188 A15 1.90349 0.00004 0.00126 0.00019 0.00148 1.90497 A16 1.91659 0.00013 -0.00026 0.00045 -0.00008 1.91651 A17 2.24803 0.00004 0.00023 0.00037 -0.00039 2.24764 A18 2.11820 -0.00012 0.00005 0.00067 -0.00027 2.11793 A19 1.94337 0.00004 -0.00103 0.00192 0.00124 1.94461 A20 1.91029 0.00008 -0.00069 0.00201 0.00133 1.91163 A21 1.93971 0.00013 0.00318 -0.00416 -0.00097 1.93874 A22 1.93850 -0.00041 -0.00360 0.00265 -0.00098 1.93752 A23 1.92061 -0.00031 0.00069 -0.00263 -0.00195 1.91866 A24 1.89202 0.00062 0.00173 0.00105 0.00280 1.89482 A25 1.86174 -0.00009 -0.00133 0.00111 -0.00022 1.86151 A26 1.91258 -0.00043 -0.00171 0.00182 0.00013 1.91271 A27 1.93709 0.00001 -0.00256 0.00260 0.00004 1.93713 A28 1.93990 0.00005 0.00267 -0.00363 -0.00097 1.93893 A29 1.89642 0.00030 0.00150 -0.00159 -0.00009 1.89633 A30 1.91674 0.00023 0.00154 -0.00159 -0.00004 1.91670 A31 1.86008 -0.00014 -0.00140 0.00237 0.00097 1.86104 A32 1.89771 0.00055 0.00684 -0.01120 -0.00436 1.89335 A33 1.86156 -0.00071 -0.00291 0.00328 0.00035 1.86191 A34 1.91266 0.00019 0.00071 0.00229 0.00302 1.91567 A35 1.87986 0.00022 -0.00074 -0.00043 -0.00116 1.87869 A36 1.93525 -0.00020 -0.00212 0.00340 0.00130 1.93655 A37 1.97398 -0.00004 -0.00147 0.00199 0.00052 1.97450 A38 1.99836 -0.00011 -0.00153 0.00255 0.00102 1.99938 A39 2.11906 0.00003 0.00172 -0.00336 -0.00167 2.11739 A40 2.16571 0.00008 -0.00019 0.00070 0.00049 2.16620 A41 1.99784 0.00021 -0.00177 0.00290 0.00116 1.99900 A42 2.16601 -0.00012 -0.00002 0.00033 0.00030 2.16632 A43 2.11915 -0.00009 0.00183 -0.00337 -0.00155 2.11760 A44 1.89110 0.00093 0.01031 -0.00915 0.00116 1.89226 A45 1.86300 -0.00015 -0.00095 0.00044 -0.00052 1.86249 A46 1.91598 -0.00043 0.00051 -0.00120 -0.00070 1.91528 A47 1.88114 -0.00039 -0.00474 0.00339 -0.00133 1.87981 A48 1.93475 0.00003 -0.00279 0.00457 0.00185 1.93660 A49 1.97472 0.00006 -0.00183 0.00132 -0.00048 1.97423 D1 -0.02871 0.00036 -0.00388 0.02101 0.01713 -0.01158 D2 -2.13387 0.00050 -0.00407 0.02793 0.02386 -2.11001 D3 2.04923 0.00051 -0.00404 0.02225 0.01822 2.06744 D4 3.13518 -0.00020 -0.01408 0.02599 0.01192 -3.13609 D5 1.03002 -0.00006 -0.01427 0.03291 0.01864 1.04866 D6 -1.07006 -0.00005 -0.01424 0.02723 0.01300 -1.05706 D7 0.02614 0.00009 0.01328 -0.02058 -0.00730 0.01884 D8 -3.13577 0.00059 0.02257 -0.02516 -0.00256 -3.13833 D9 0.02044 -0.00063 -0.00587 -0.01365 -0.01950 0.00094 D10 -2.02354 0.00006 -0.00034 -0.00978 -0.01014 -2.03367 D11 2.13183 0.00002 0.00001 -0.01128 -0.01127 2.12057 D12 2.06350 -0.00065 -0.00416 -0.02005 -0.02419 2.03931 D13 0.01953 0.00004 0.00137 -0.01618 -0.01483 0.00470 D14 -2.10829 0.00000 0.00172 -0.01768 -0.01596 -2.12425 D15 -2.09623 -0.00064 -0.00682 -0.01476 -0.02155 -2.11778 D16 2.14298 0.00004 -0.00129 -0.01089 -0.01218 2.13079 D17 0.01516 0.00001 -0.00095 -0.01238 -0.01332 0.00185 D18 -0.98105 -0.00029 -0.00363 0.01105 0.00746 -0.97360 D19 -3.00380 -0.00045 -0.00462 0.01541 0.01079 -2.99300 D20 1.13676 -0.00007 -0.00147 0.00965 0.00818 1.14494 D21 1.04352 -0.00011 -0.00190 0.01024 0.00834 1.05187 D22 -0.97922 -0.00026 -0.00289 0.01460 0.01168 -0.96754 D23 -3.12184 0.00011 0.00026 0.00883 0.00906 -3.11278 D24 -3.07178 -0.00024 -0.00459 0.00991 0.00533 -3.06645 D25 1.18866 -0.00040 -0.00559 0.01427 0.00867 1.19733 D26 -0.95396 -0.00003 -0.00244 0.00850 0.00605 -0.94791 D27 -0.00649 0.00072 0.01402 0.00246 0.01645 0.00996 D28 -3.11861 -0.00089 -0.00743 -0.05633 -0.06376 3.10081 D29 2.09704 0.00055 0.00869 0.00107 0.00977 2.10681 D30 -1.01508 -0.00106 -0.01276 -0.05771 -0.07044 -1.08552 D31 -2.08383 0.00069 0.01116 0.00015 0.01128 -2.07255 D32 1.08723 -0.00092 -0.01029 -0.05864 -0.06893 1.01830 D33 -1.06441 0.00030 0.00508 0.00421 0.00925 -1.05516 D34 0.95729 0.00023 0.00418 0.00386 0.00801 0.96530 D35 3.10366 -0.00005 0.00167 0.00504 0.00669 3.11035 D36 0.95943 0.00036 0.00801 0.00561 0.01369 0.97313 D37 2.98113 0.00029 0.00712 0.00525 0.01245 2.99358 D38 -1.15568 0.00001 0.00460 0.00643 0.01113 -1.14455 D39 3.05059 0.00017 0.00802 0.00275 0.01076 3.06135 D40 -1.21090 0.00010 0.00712 0.00239 0.00952 -1.20138 D41 0.93547 -0.00018 0.00461 0.00357 0.00819 0.94367 D42 -0.01204 -0.00053 -0.01734 0.01120 -0.00614 -0.01818 D43 3.10265 0.00095 0.00223 0.06484 0.06707 -3.11346 D44 0.00550 0.00028 0.00465 -0.01072 -0.00604 -0.00055 D45 2.10004 0.00038 0.00381 -0.00987 -0.00605 2.09399 D46 -2.11626 0.00025 0.00212 -0.00757 -0.00544 -2.12171 D47 2.13045 0.00002 0.00715 -0.01539 -0.00823 2.12222 D48 -2.05819 0.00012 0.00631 -0.01454 -0.00824 -2.06642 D49 0.00869 -0.00001 0.00461 -0.01224 -0.00763 0.00106 D50 -2.08299 -0.00029 0.00518 -0.01497 -0.00977 -2.09275 D51 0.01156 -0.00018 0.00435 -0.01413 -0.00978 0.00178 D52 2.07844 -0.00032 0.00265 -0.01182 -0.00917 2.06927 D53 1.04815 -0.00012 -0.00644 0.01055 0.00415 1.05230 D54 -0.96174 -0.00021 -0.00808 0.01295 0.00486 -0.95688 D55 -3.13156 -0.00003 -0.00090 0.00603 0.00517 -3.12639 D56 -1.08825 -0.00012 -0.01042 0.01614 0.00575 -1.08250 D57 -3.09813 -0.00021 -0.01205 0.01853 0.00645 -3.09168 D58 1.01523 -0.00004 -0.00487 0.01161 0.00676 1.02199 D59 -3.11821 -0.00019 -0.01019 0.01565 0.00549 -3.11272 D60 1.15509 -0.00028 -0.01182 0.01805 0.00620 1.16129 D61 -1.01473 -0.00011 -0.00465 0.01113 0.00651 -1.00822 D62 -1.05646 0.00045 0.00133 0.00398 0.00532 -1.05114 D63 0.95445 0.00001 0.00104 0.00186 0.00290 0.95734 D64 3.12280 -0.00002 -0.00264 0.00625 0.00360 3.12639 D65 3.10750 0.00051 0.00458 0.00066 0.00525 3.11275 D66 -1.16478 0.00007 0.00428 -0.00146 0.00283 -1.16195 D67 1.00357 0.00004 0.00060 0.00293 0.00353 1.00710 D68 1.07916 0.00038 0.00454 -0.00039 0.00417 1.08333 D69 3.09007 -0.00006 0.00424 -0.00251 0.00174 3.09181 D70 -1.02477 -0.00009 0.00056 0.00188 0.00244 -1.02232 D71 1.02050 0.00018 0.00340 -0.00514 -0.00175 1.01875 D72 -2.13261 0.00012 0.00352 -0.01552 -0.01199 -2.14461 D73 -1.01417 -0.00021 -0.00269 0.00641 0.00371 -1.01046 D74 2.11590 -0.00027 -0.00257 -0.00397 -0.00654 2.10937 D75 3.12424 -0.00008 0.00147 0.00110 0.00254 3.12679 D76 -0.02887 -0.00014 0.00159 -0.00929 -0.00770 -0.03657 D77 0.00682 -0.00030 -0.00234 -0.00373 -0.00605 0.00077 D78 3.12814 -0.00021 0.00048 -0.01102 -0.01051 3.11763 D79 -3.12290 -0.00023 -0.00247 0.00700 0.00453 -3.11837 D80 -0.00158 -0.00014 0.00035 -0.00028 0.00007 -0.00151 D81 -1.02087 -0.00050 -0.00267 0.00449 0.00183 -1.01905 D82 1.00748 0.00030 0.00645 -0.00423 0.00225 1.00974 D83 -3.13016 0.00010 -0.00156 0.00488 0.00334 -3.12683 D84 2.14039 -0.00059 -0.00540 0.01152 0.00613 2.14651 D85 -2.11444 0.00022 0.00373 0.00279 0.00655 -2.10789 D86 0.03110 0.00002 -0.00428 0.01191 0.00764 0.03873 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.050716 0.001800 NO RMS Displacement 0.009912 0.001200 NO Predicted change in Energy=-1.925492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448601 1.156340 -0.152708 2 6 0 0.133802 0.787381 -0.823022 3 6 0 0.136878 -0.754206 -0.851753 4 6 0 1.452270 -1.144828 -0.194510 5 8 0 2.144502 -0.000358 0.192517 6 1 0 0.132385 1.231019 -1.823654 7 1 0 0.141898 -1.159818 -1.868562 8 8 0 1.876970 -2.239464 0.041318 9 8 0 1.886047 2.243120 0.095003 10 6 0 -1.041386 -0.809510 1.386460 11 6 0 -1.045615 0.746219 1.417345 12 6 0 -1.119203 1.296510 -0.035684 13 6 0 -2.332061 0.676935 -0.700599 14 6 0 -2.328539 -0.661363 -0.727970 15 6 0 -1.112982 -1.300547 -0.087930 16 1 0 -1.904796 1.124617 1.978647 17 1 0 -0.149339 1.133460 1.916631 18 1 0 -0.143554 -1.211160 1.871002 19 1 0 -1.899309 -1.214927 1.930596 20 1 0 -3.135518 1.292369 -1.095711 21 1 0 -3.129299 -1.264448 -1.146740 22 1 0 -1.126869 -2.392287 -0.136133 23 1 0 -1.138949 2.389231 -0.039290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521232 0.000000 3 C 2.420634 1.541859 0.000000 4 C 2.301550 2.422151 1.521449 0.000000 5 O 1.393344 2.386371 2.385234 1.392403 0.000000 6 H 2.128394 1.094569 2.210369 3.168731 3.103200 7 H 3.164841 2.210160 1.094736 2.125971 3.098841 8 O 3.428211 3.598265 2.455908 1.197587 2.260096 9 O 1.197418 2.456075 3.597207 3.427852 2.260420 10 C 3.526136 2.968660 2.530013 2.971569 3.497157 11 C 2.975630 2.532185 2.966205 3.523289 3.497774 12 C 2.574288 1.564971 2.539517 3.549342 3.519334 13 C 3.850119 2.471370 2.857740 4.230379 4.614759 14 C 4.231047 2.858500 2.470269 3.848745 4.614360 15 C 3.549957 2.540527 1.563350 2.572183 3.518571 16 H 3.973531 3.481229 3.963531 4.598139 4.566470 17 H 2.614593 2.775903 3.362909 3.494662 3.085420 18 H 3.497916 3.365837 2.775039 2.611014 3.085215 19 H 4.601257 3.965500 3.478475 3.969140 4.566016 20 H 4.682083 3.319311 3.867372 5.272560 5.586527 21 H 5.273091 3.868156 3.318928 4.681007 5.586100 22 H 4.384754 3.488753 2.189172 2.865575 4.065858 23 H 2.868501 2.190902 3.488414 4.384983 4.067544 6 7 8 9 10 6 H 0.000000 7 H 2.391278 0.000000 8 O 4.308822 2.797097 0.000000 9 O 2.789430 4.298561 4.482915 0.000000 10 C 3.980745 3.481099 3.517240 4.422247 0.000000 11 C 3.482354 3.979994 4.398779 3.547385 1.556041 12 C 2.183483 3.314116 4.635309 3.153518 2.542415 13 C 2.764373 3.295190 5.174144 4.569284 2.869003 14 C 3.292079 2.766310 4.557248 5.184211 2.479824 15 C 3.312477 2.182929 3.136571 4.645989 1.555658 16 H 4.314965 4.920225 5.419598 4.378316 2.199321 17 H 3.752149 4.435271 4.358823 2.948299 2.202717 18 H 4.437439 3.750794 2.913361 4.382408 1.096451 19 H 4.919840 4.313139 4.345035 5.445770 1.093837 20 H 3.348560 4.165570 6.236322 5.247651 3.868392 21 H 4.162230 3.351523 5.236876 6.244891 3.314130 22 H 4.190679 2.475895 3.012953 5.533360 2.197904 23 H 2.478245 4.193156 5.525132 3.031498 3.503459 11 12 13 14 15 11 C 0.000000 12 C 1.555484 0.000000 13 C 2.478998 1.515589 0.000000 14 C 2.868721 2.403127 1.338583 0.000000 15 C 2.541583 2.597590 2.402489 1.515186 0.000000 16 H 1.093818 2.168925 2.749788 3.270330 3.283159 17 H 1.096610 2.186037 3.438399 3.868361 3.297160 18 H 2.202464 3.297840 3.868798 3.439635 2.187509 19 H 2.199617 3.283617 3.269496 2.749299 2.167969 20 H 3.313823 2.277981 1.086469 2.145581 3.439402 21 H 3.867694 3.439977 2.145600 1.086415 2.277700 22 H 3.502873 3.690172 3.345330 2.188694 1.092891 23 H 2.197723 1.092905 2.189247 3.345972 3.690190 16 17 18 19 20 16 H 0.000000 17 H 1.756575 0.000000 18 H 2.927356 2.345070 0.000000 19 H 2.340045 2.928739 1.756770 0.000000 20 H 3.315794 4.244611 4.901111 4.119864 0.000000 21 H 4.120083 4.900446 4.245501 3.314412 2.557334 22 H 4.176851 4.195271 2.527956 2.500842 4.304898 23 H 2.501567 2.526246 4.195573 4.177147 2.511059 21 22 23 21 H 0.000000 22 H 2.510592 0.000000 23 H 4.305498 4.782513 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 1.452209 1.146336 -0.187054 2 6 0 0.124331 0.776990 -0.830848 3 6 0 0.117745 -0.764828 -0.839837 4 6 0 1.441473 -1.155157 -0.199372 5 8 0 2.146818 -0.010144 0.161489 6 1 0 0.109013 1.207850 -1.836933 7 1 0 0.103534 -1.183379 -1.851301 8 8 0 1.863483 -2.249301 0.043465 9 8 0 1.900160 2.233462 0.039455 10 6 0 -1.023658 -0.784352 1.417990 11 6 0 -1.018104 0.771640 1.428970 12 6 0 -1.112427 1.303826 -0.029595 13 6 0 -2.339785 0.683329 -0.666452 14 6 0 -2.344692 -0.655205 -0.676698 15 6 0 -1.122548 -1.293675 -0.048599 16 1 0 -1.865616 1.162450 1.999433 17 1 0 -0.111403 1.159670 1.908426 18 1 0 -0.120346 -1.185331 1.892805 19 1 0 -1.874867 -1.177506 1.981330 20 1 0 -3.145983 1.298628 -1.056154 21 1 0 -3.155847 -1.258622 -1.074458 22 1 0 -1.143736 -2.385833 -0.082550 23 1 0 -1.125718 2.396513 -0.046900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705514 0.9103644 0.6748357 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 832.7478409846 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) = -612.755670958 A.U. after 11 cycles Convg = 0.7472D-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 -0.000527983 -0.000220338 0.000107670 2 6 -0.000549126 -0.000657539 -0.000089027 3 6 0.000665990 0.000201485 -0.001785451 4 6 -0.002822716 0.000272456 0.003972636 5 8 0.000808092 0.000271907 -0.001333904 6 1 -0.000018551 -0.000175572 0.000120225 7 1 -0.000473548 0.000410266 -0.000067374 8 8 0.001113631 -0.000217845 -0.001687575 9 8 0.000219912 0.000245580 -0.000080565 10 6 -0.000409331 0.000115520 0.000065907 11 6 0.000003568 0.000033467 0.000173075 12 6 0.000896158 -0.001150197 -0.000317706 13 6 0.000554428 0.000646254 0.000217557 14 6 0.000487187 -0.000403406 0.000469328 15 6 0.001043240 0.000641921 0.000084441 16 1 -0.000093726 -0.000204739 0.000272814 17 1 -0.000505516 0.000107286 0.000013569 18 1 -0.000525222 -0.000215289 -0.000143513 19 1 -0.000070914 0.000305905 0.000403852 20 1 -0.000024792 -0.000033401 -0.000193253 21 1 -0.000016272 0.000029828 -0.000252416 22 1 0.000119724 0.000199108 0.000065208 23 1 0.000125766 -0.000202658 -0.000015496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972636 RMS 0.000783303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001021473 RMS 0.000306973 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.81D-05 DEPred=-1.93D-04 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.64D-01 DXMaxT set to 6.66D-01 ITU= 0 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00363 0.00580 0.00764 0.01273 0.01409 Eigenvalues --- 0.01863 0.02040 0.02116 0.02592 0.02989 Eigenvalues --- 0.03290 0.03874 0.04094 0.04223 0.04596 Eigenvalues --- 0.04889 0.04947 0.05113 0.05338 0.05418 Eigenvalues --- 0.05781 0.06642 0.07693 0.07801 0.07833 Eigenvalues --- 0.08239 0.08649 0.09038 0.10050 0.10768 Eigenvalues --- 0.12349 0.14694 0.16002 0.16054 0.16450 Eigenvalues --- 0.19196 0.21759 0.24185 0.24672 0.24991 Eigenvalues --- 0.25116 0.26680 0.27561 0.29095 0.30377 Eigenvalues --- 0.30535 0.32301 0.34082 0.34219 0.34258 Eigenvalues --- 0.34304 0.34740 0.34802 0.34948 0.35133 Eigenvalues --- 0.35141 0.35192 0.36290 0.42557 0.45098 Eigenvalues --- 0.50305 1.05193 1.05290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.11813580D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44659 0.36435 0.18906 Iteration 1 RMS(Cart)= 0.00779201 RMS(Int)= 0.00007439 Iteration 2 RMS(Cart)= 0.00006500 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87471 -0.00023 -0.00209 0.00175 -0.00031 2.87440 R2 2.63304 -0.00030 0.00155 -0.00183 -0.00027 2.63276 R3 2.26279 0.00029 0.00006 0.00006 0.00013 2.26292 R4 2.91369 -0.00075 -0.00308 0.00091 -0.00214 2.91155 R5 2.06844 -0.00018 -0.00078 0.00056 -0.00022 2.06821 R6 2.95737 -0.00064 -0.00055 -0.00345 -0.00400 2.95337 R7 2.87512 -0.00031 -0.00039 -0.00022 -0.00064 2.87448 R8 2.06875 -0.00009 -0.00044 0.00016 -0.00028 2.06847 R9 2.95430 -0.00034 0.00309 -0.00261 0.00048 2.95478 R10 2.63126 0.00003 0.00033 -0.00001 0.00029 2.63155 R11 2.26311 0.00026 0.00013 -0.00004 0.00010 2.26321 R12 2.94049 -0.00017 0.00031 -0.00157 -0.00126 2.93923 R13 2.93977 0.00029 -0.00170 0.00259 0.00090 2.94066 R14 2.07199 -0.00041 -0.00024 -0.00045 -0.00068 2.07131 R15 2.06705 0.00014 0.00019 0.00008 0.00026 2.06732 R16 2.93944 0.00035 -0.00228 0.00305 0.00078 2.94022 R17 2.06702 0.00014 0.00028 -0.00007 0.00021 2.06723 R18 2.07229 -0.00037 -0.00026 -0.00035 -0.00061 2.07169 R19 2.86405 -0.00087 -0.00036 -0.00022 -0.00058 2.86347 R20 2.06529 -0.00021 0.00015 -0.00047 -0.00032 2.06497 R21 2.52955 -0.00036 0.00095 -0.00070 0.00025 2.52980 R22 2.05313 0.00007 0.00011 -0.00001 0.00010 2.05323 R23 2.86329 -0.00074 0.00023 -0.00079 -0.00055 2.86273 R24 2.05303 0.00009 0.00009 0.00005 0.00014 2.05316 R25 2.06527 -0.00020 0.00015 -0.00051 -0.00036 2.06490 A1 1.91718 0.00005 -0.00034 -0.00023 -0.00055 1.91664 A2 2.24854 0.00003 0.00093 -0.00053 0.00034 2.24888 A3 2.11734 -0.00007 -0.00060 0.00099 0.00033 2.11767 A4 1.82243 0.00011 0.00106 -0.00014 0.00095 1.82338 A5 1.88141 -0.00022 0.00140 -0.00282 -0.00141 1.88000 A6 1.97297 0.00011 -0.00073 0.00297 0.00221 1.97518 A7 1.96948 0.00001 0.00222 -0.00444 -0.00222 1.96726 A8 1.91372 -0.00001 -0.00079 0.00157 0.00078 1.91450 A9 1.90395 0.00000 -0.00291 0.00260 -0.00031 1.90364 A10 1.82386 0.00000 0.00013 -0.00034 -0.00022 1.82365 A11 1.96900 -0.00012 0.00002 -0.00234 -0.00232 1.96668 A12 1.91634 0.00000 -0.00078 -0.00013 -0.00088 1.91546 A13 1.87774 0.00022 0.00195 -0.00084 0.00112 1.87886 A14 1.97188 -0.00012 -0.00110 0.00341 0.00230 1.97418 A15 1.90497 0.00002 -0.00019 0.00024 0.00003 1.90499 A16 1.91651 0.00008 -0.00008 0.00025 0.00023 1.91673 A17 2.24764 0.00016 0.00033 0.00032 0.00076 2.24841 A18 2.11793 -0.00017 0.00017 -0.00020 0.00008 2.11801 A19 1.94461 -0.00023 -0.00120 0.00098 -0.00023 1.94438 A20 1.91163 -0.00018 -0.00108 0.00095 -0.00011 1.91152 A21 1.93874 0.00013 0.00212 -0.00014 0.00198 1.94072 A22 1.93752 -0.00009 -0.00125 -0.00144 -0.00270 1.93482 A23 1.91866 -0.00010 0.00142 -0.00179 -0.00038 1.91828 A24 1.89482 0.00038 -0.00069 0.00306 0.00238 1.89720 A25 1.86151 -0.00013 -0.00054 -0.00063 -0.00117 1.86034 A26 1.91271 -0.00023 -0.00092 -0.00004 -0.00094 1.91177 A27 1.93713 -0.00004 -0.00129 -0.00071 -0.00201 1.93512 A28 1.93893 0.00010 0.00186 -0.00014 0.00172 1.94064 A29 1.89633 0.00029 0.00080 0.00017 0.00096 1.89729 A30 1.91670 0.00003 0.00079 0.00052 0.00131 1.91801 A31 1.86104 -0.00013 -0.00123 0.00022 -0.00101 1.86004 A32 1.89335 0.00080 0.00582 -0.00061 0.00522 1.89857 A33 1.86191 -0.00039 -0.00164 -0.00085 -0.00248 1.85943 A34 1.91567 -0.00016 -0.00132 0.00058 -0.00074 1.91493 A35 1.87869 -0.00002 0.00027 -0.00069 -0.00042 1.87828 A36 1.93655 -0.00015 -0.00178 0.00107 -0.00071 1.93584 A37 1.97450 -0.00004 -0.00102 0.00037 -0.00065 1.97385 A38 1.99938 -0.00005 -0.00132 0.00049 -0.00082 1.99855 A39 2.11739 0.00012 0.00178 -0.00108 0.00071 2.11809 A40 2.16620 -0.00007 -0.00037 0.00051 0.00016 2.16635 A41 1.99900 0.00002 -0.00152 0.00104 -0.00048 1.99852 A42 2.16632 -0.00011 -0.00018 0.00013 -0.00005 2.16627 A43 2.11760 0.00009 0.00177 -0.00118 0.00059 2.11819 A44 1.89226 0.00078 0.00449 0.00105 0.00554 1.89780 A45 1.86249 -0.00051 -0.00019 -0.00251 -0.00270 1.85979 A46 1.91528 -0.00003 0.00064 -0.00145 -0.00083 1.91445 A47 1.87981 -0.00010 -0.00162 -0.00041 -0.00201 1.87779 A48 1.93660 -0.00015 -0.00241 0.00232 -0.00006 1.93654 A49 1.97423 0.00002 -0.00064 0.00086 0.00024 1.97447 D1 -0.01158 0.00009 -0.01141 0.02004 0.00863 -0.00295 D2 -2.11001 0.00013 -0.01523 0.02660 0.01138 -2.09863 D3 2.06744 0.00021 -0.01209 0.02342 0.01136 2.07880 D4 -3.13609 -0.00022 -0.01360 0.00456 -0.00903 3.13807 D5 1.04866 -0.00018 -0.01741 0.01113 -0.00628 1.04239 D6 -1.05706 -0.00010 -0.01427 0.00795 -0.00630 -1.06336 D7 0.01884 -0.00050 0.01064 -0.02736 -0.01670 0.00215 D8 -3.13833 -0.00021 0.01264 -0.01327 -0.00060 -3.13893 D9 0.00094 0.00030 0.00787 -0.00624 0.00163 0.00257 D10 -2.03367 0.00009 0.00544 -0.00385 0.00158 -2.03209 D11 2.12057 0.00015 0.00624 -0.00246 0.00377 2.12434 D12 2.03931 0.00011 0.01132 -0.01191 -0.00059 2.03873 D13 0.00470 -0.00010 0.00889 -0.00953 -0.00064 0.00406 D14 -2.12425 -0.00004 0.00969 -0.00813 0.00155 -2.12269 D15 -2.11778 0.00010 0.00853 -0.01048 -0.00194 -2.11972 D16 2.13079 -0.00010 0.00610 -0.00809 -0.00199 2.12880 D17 0.00185 -0.00004 0.00690 -0.00670 0.00020 0.00205 D18 -0.97360 -0.00037 -0.00593 0.00084 -0.00510 -0.97869 D19 -2.99300 -0.00053 -0.00827 0.00238 -0.00591 -2.99891 D20 1.14494 -0.00015 -0.00526 0.00212 -0.00315 1.14179 D21 1.05187 -0.00016 -0.00556 0.00348 -0.00206 1.04980 D22 -0.96754 -0.00033 -0.00790 0.00502 -0.00287 -0.97041 D23 -3.11278 0.00006 -0.00489 0.00476 -0.00012 -3.11290 D24 -3.06645 -0.00016 -0.00524 0.00070 -0.00453 -3.07098 D25 1.19733 -0.00033 -0.00758 0.00224 -0.00534 1.19200 D26 -0.94791 0.00006 -0.00456 0.00198 -0.00258 -0.95049 D27 0.00996 -0.00061 -0.00213 -0.00930 -0.01144 -0.00148 D28 3.10081 0.00095 0.03159 -0.00084 0.03075 3.13157 D29 2.10681 -0.00064 -0.00109 -0.01259 -0.01370 2.09312 D30 -1.08552 0.00092 0.03264 -0.00413 0.02850 -1.05702 D31 -2.07255 -0.00054 -0.00069 -0.01075 -0.01147 -2.08402 D32 1.01830 0.00102 0.03303 -0.00229 0.03073 1.04903 D33 -1.05516 0.00028 -0.00259 0.00570 0.00311 -1.05205 D34 0.96530 0.00029 -0.00235 0.00445 0.00210 0.96740 D35 3.11035 -0.00001 -0.00287 0.00308 0.00023 3.11058 D36 0.97313 0.00020 -0.00359 0.00727 0.00367 0.97679 D37 2.99358 0.00021 -0.00335 0.00602 0.00266 2.99625 D38 -1.14455 -0.00009 -0.00387 0.00465 0.00079 -1.14376 D39 3.06135 0.00042 -0.00196 0.00856 0.00658 3.06793 D40 -1.20138 0.00043 -0.00172 0.00731 0.00557 -1.19581 D41 0.94367 0.00013 -0.00224 0.00594 0.00370 0.94737 D42 -0.01818 0.00070 -0.00522 0.02304 0.01781 -0.00037 D43 -3.11346 -0.00073 -0.03601 0.01531 -0.02071 -3.13417 D44 -0.00055 0.00005 0.00566 -0.00352 0.00214 0.00159 D45 2.09399 0.00024 0.00525 -0.00379 0.00146 2.09545 D46 -2.12171 0.00011 0.00407 -0.00406 0.00001 -2.12170 D47 2.12222 -0.00011 0.00811 -0.00522 0.00289 2.12511 D48 -2.06642 0.00007 0.00770 -0.00549 0.00221 -2.06422 D49 0.00106 -0.00006 0.00652 -0.00576 0.00076 0.00182 D50 -2.09275 -0.00024 0.00798 -0.00703 0.00096 -2.09180 D51 0.00178 -0.00006 0.00757 -0.00730 0.00028 0.00206 D52 2.06927 -0.00019 0.00639 -0.00757 -0.00118 2.06809 D53 1.05230 -0.00045 -0.00550 0.00064 -0.00485 1.04745 D54 -0.95688 -0.00020 -0.00670 0.00325 -0.00346 -0.96034 D55 -3.12639 -0.00006 -0.00331 0.00095 -0.00234 -3.12873 D56 -1.08250 -0.00042 -0.00836 0.00135 -0.00700 -1.08950 D57 -3.09168 -0.00017 -0.00956 0.00397 -0.00561 -3.09729 D58 1.02199 -0.00004 -0.00617 0.00166 -0.00449 1.01750 D59 -3.11272 -0.00043 -0.00811 0.00135 -0.00675 -3.11946 D60 1.16129 -0.00018 -0.00931 0.00397 -0.00535 1.15593 D61 -1.00822 -0.00005 -0.00591 0.00166 -0.00424 -1.01246 D62 -1.05114 0.00025 -0.00228 0.00317 0.00088 -1.05026 D63 0.95734 0.00019 -0.00109 0.00151 0.00042 0.95776 D64 3.12639 0.00002 -0.00331 0.00219 -0.00113 3.12527 D65 3.11275 0.00026 -0.00063 0.00396 0.00333 3.11608 D66 -1.16195 0.00020 0.00057 0.00230 0.00286 -1.15909 D67 1.00710 0.00003 -0.00165 0.00297 0.00132 1.00842 D68 1.08333 0.00024 -0.00005 0.00330 0.00326 1.08659 D69 3.09181 0.00018 0.00115 0.00164 0.00280 3.09461 D70 -1.02232 0.00001 -0.00107 0.00232 0.00125 -1.02107 D71 1.01875 0.00040 0.00266 0.00039 0.00306 1.02181 D72 -2.14461 0.00047 0.00839 -0.00340 0.00500 -2.13960 D73 -1.01046 -0.00032 -0.00339 0.00186 -0.00153 -1.01200 D74 2.10937 -0.00024 0.00234 -0.00193 0.00040 2.10977 D75 3.12679 -0.00009 -0.00068 0.00076 0.00008 3.12687 D76 -0.03657 -0.00001 0.00505 -0.00303 0.00202 -0.03455 D77 0.00077 -0.00001 0.00219 -0.00269 -0.00049 0.00027 D78 3.11763 0.00012 0.00606 -0.00326 0.00281 3.12044 D79 -3.11837 -0.00009 -0.00374 0.00124 -0.00250 -3.12087 D80 -0.00151 0.00003 0.00013 0.00066 0.00080 -0.00071 D81 -1.01905 -0.00028 -0.00234 0.00074 -0.00161 -1.02065 D82 1.00974 0.00032 0.00196 0.00049 0.00246 1.01220 D83 -3.12683 0.00008 -0.00262 0.00372 0.00110 -3.12573 D84 2.14651 -0.00040 -0.00607 0.00128 -0.00480 2.14172 D85 -2.10789 0.00020 -0.00177 0.00103 -0.00073 -2.10862 D86 0.03873 -0.00004 -0.00636 0.00425 -0.00209 0.03664 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.049153 0.001800 NO RMS Displacement 0.007783 0.001200 NO Predicted change in Energy=-1.057904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450650 1.156694 -0.154812 2 6 0 0.133668 0.785673 -0.819303 3 6 0 0.137394 -0.754780 -0.847936 4 6 0 1.454467 -1.144339 -0.194222 5 8 0 2.154003 0.000922 0.177587 6 1 0 0.130015 1.226987 -1.820827 7 1 0 0.139886 -1.158031 -1.865535 8 8 0 1.893990 -2.238529 0.015307 9 8 0 1.891788 2.244230 0.083165 10 6 0 -1.049704 -0.808813 1.392015 11 6 0 -1.051020 0.746268 1.422117 12 6 0 -1.116982 1.294763 -0.032398 13 6 0 -2.328229 0.676833 -0.701069 14 6 0 -2.325656 -0.661622 -0.727302 15 6 0 -1.112466 -1.300417 -0.083090 16 1 0 -1.913116 1.124611 1.979190 17 1 0 -0.158174 1.133609 1.926738 18 1 0 -0.157282 -1.213919 1.882813 19 1 0 -1.912405 -1.209570 1.932316 20 1 0 -3.128965 1.292759 -1.101055 21 1 0 -3.124362 -1.264389 -1.150618 22 1 0 -1.125833 -2.391984 -0.130998 23 1 0 -1.135730 2.387330 -0.036829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521067 0.000000 3 C 2.420496 1.540724 0.000000 4 C 2.301374 2.420782 1.521112 0.000000 5 O 1.393199 2.385661 2.385266 1.392557 0.000000 6 H 2.127116 1.094451 2.207708 3.165945 3.097325 7 H 3.162693 2.207402 1.094589 2.126405 3.094218 8 O 3.428270 3.597375 2.456080 1.197637 2.260328 9 O 1.197485 2.456180 3.597070 3.427914 2.260553 10 C 3.536617 2.971983 2.535645 2.983219 3.520545 11 C 2.985550 2.535547 2.969615 3.530498 3.518035 12 C 2.574254 1.562856 2.537556 3.547923 3.523842 13 C 3.848193 2.467136 2.854887 4.228753 4.617282 14 C 4.230189 2.855066 2.467761 3.847925 4.617914 15 C 3.551353 2.539022 1.563604 2.574074 3.525799 16 H 3.983706 3.483643 3.966024 4.605700 4.588018 17 H 2.630912 2.783338 3.369301 3.505443 3.112663 18 H 3.515277 3.374086 2.784714 2.629953 3.118601 19 H 4.611447 3.967218 3.484008 3.982744 4.591300 20 H 4.678329 3.313803 3.863365 5.269691 5.586906 21 H 5.271054 3.863584 3.315172 4.679186 5.588047 22 H 4.385425 3.486777 2.188647 2.866804 4.071676 23 H 2.866661 2.188365 3.485914 4.382532 4.069798 6 7 8 9 10 6 H 0.000000 7 H 2.385457 0.000000 8 O 4.300325 2.789610 0.000000 9 O 2.786362 4.294411 4.483273 0.000000 10 C 3.982282 3.485499 3.550316 4.436951 0.000000 11 C 3.484626 3.981616 4.422806 3.563257 1.555373 12 C 2.181302 3.310031 4.642455 3.157141 2.541360 13 C 2.756717 3.288509 5.180701 4.569496 2.867537 14 C 3.285264 2.760597 4.565470 5.185331 2.478149 15 C 3.309269 2.183064 3.150955 4.649484 1.556132 16 H 4.315669 4.920079 5.446247 4.396107 2.197358 17 H 3.759789 4.440921 4.385917 2.972302 2.203125 18 H 4.444943 3.760525 2.957215 4.404114 1.096089 19 H 4.918778 4.317201 4.384327 5.460767 1.093977 20 H 3.338165 4.156463 6.240700 5.245534 3.867212 21 H 4.152963 3.343311 5.243299 6.244548 3.313116 22 H 4.186840 2.476551 3.027257 5.535917 2.198134 23 H 2.476117 4.188191 5.529963 3.033272 3.502046 11 12 13 14 15 11 C 0.000000 12 C 1.555895 0.000000 13 C 2.478710 1.515281 0.000000 14 C 2.868249 2.402337 1.338714 0.000000 15 C 2.541327 2.595679 2.401977 1.514892 0.000000 16 H 1.093930 2.170084 2.748930 3.268932 3.282499 17 H 1.096289 2.187120 3.438481 3.868431 3.297660 18 H 2.203031 3.298870 3.868385 3.437962 2.187381 19 H 2.197178 3.280927 3.265906 2.746742 2.170257 20 H 3.314046 2.278181 1.086523 2.145833 3.439052 21 H 3.867874 3.439368 2.145755 1.086488 2.277858 22 H 3.502341 3.688076 3.344903 2.188449 1.092700 23 H 2.197449 1.092737 2.188394 3.344964 3.688111 16 17 18 19 20 16 H 0.000000 17 H 1.755749 0.000000 18 H 2.925913 2.347940 0.000000 19 H 2.334651 2.927088 1.755827 0.000000 20 H 3.315791 4.244815 4.900797 4.116188 0.000000 21 H 4.119482 4.900896 4.243561 3.313054 2.557633 22 H 4.176021 4.195289 2.526136 2.504808 4.304751 23 H 2.502624 2.526465 4.196592 4.173541 2.510707 21 22 23 21 H 0.000000 22 H 2.511018 0.000000 23 H 4.304676 4.780252 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 1.451507 1.148080 -0.179906 2 6 0 0.126234 0.773361 -0.825570 3 6 0 0.122419 -0.767350 -0.830636 4 6 0 1.444095 -1.153279 -0.184096 5 8 0 2.152688 -0.005887 0.163184 6 1 0 0.114675 1.199340 -1.833652 7 1 0 0.112867 -1.186102 -1.841912 8 8 0 1.880526 -2.246265 0.037811 9 8 0 1.900113 2.236966 0.037005 10 6 0 -1.042531 -0.781396 1.421517 11 6 0 -1.036223 0.773952 1.427804 12 6 0 -1.114098 1.300483 -0.034218 13 6 0 -2.334847 0.678309 -0.681326 14 6 0 -2.338840 -0.660387 -0.687075 15 6 0 -1.122310 -1.295160 -0.045190 16 1 0 -1.890932 1.164945 1.987520 17 1 0 -0.136577 1.164609 1.917572 18 1 0 -0.147178 -1.183293 1.909609 19 1 0 -1.901681 -1.169655 1.976406 20 1 0 -3.136622 1.291940 -1.082757 21 1 0 -3.144556 -1.265659 -1.093182 22 1 0 -1.141294 -2.387253 -0.076234 23 1 0 -1.127743 2.392933 -0.055202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702791 0.9069195 0.6731884 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 832.2846070963 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) = -612.755774266 A.U. after 12 cycles Convg = 0.3050D-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 0.000410945 -0.000157600 -0.001348704 2 6 -0.000288559 -0.000433727 0.000540913 3 6 -0.000201240 0.000157354 0.000348249 4 6 -0.000208465 -0.000029717 -0.000335165 5 8 -0.000122155 0.000169812 0.000416965 6 1 0.000040701 0.000043024 0.000112492 7 1 -0.000177520 -0.000018730 0.000139500 8 8 0.000039482 -0.000012012 0.000041517 9 8 -0.000176299 0.000107927 0.000510508 10 6 0.000014892 -0.000039689 -0.000262938 11 6 0.000109739 0.000047628 -0.000216535 12 6 0.000053713 -0.000438530 -0.000043783 13 6 0.000138711 0.000367485 0.000189636 14 6 0.000071840 -0.000271227 0.000127856 15 6 0.000477360 0.000568350 -0.000078990 16 1 -0.000044624 -0.000021408 0.000053322 17 1 -0.000113965 0.000111880 -0.000033869 18 1 -0.000048300 -0.000152063 -0.000011014 19 1 -0.000016393 0.000005967 0.000032863 20 1 -0.000025209 -0.000060414 -0.000126361 21 1 -0.000031635 0.000051660 -0.000168190 22 1 0.000031434 0.000039450 0.000086859 23 1 0.000065548 -0.000035420 0.000024869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348704 RMS 0.000264050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000548941 RMS 0.000100437 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.03D-04 DEPred=-1.06D-04 R= 9.77D-01 SS= 1.41D+00 RLast= 7.43D-02 DXNew= 1.1197D+00 2.2290D-01 Trust test= 9.77D-01 RLast= 7.43D-02 DXMaxT set to 6.66D-01 ITU= 1 0 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00386 0.00609 0.00777 0.01366 0.01536 Eigenvalues --- 0.01868 0.02035 0.02123 0.02853 0.03090 Eigenvalues --- 0.03350 0.03896 0.04117 0.04222 0.04561 Eigenvalues --- 0.04895 0.04945 0.05112 0.05349 0.05383 Eigenvalues --- 0.05785 0.06570 0.07684 0.07817 0.07866 Eigenvalues --- 0.08246 0.08658 0.09211 0.09730 0.10667 Eigenvalues --- 0.12501 0.14672 0.16004 0.16069 0.16481 Eigenvalues --- 0.19195 0.21785 0.24236 0.24627 0.24989 Eigenvalues --- 0.25156 0.26680 0.27611 0.29994 0.30433 Eigenvalues --- 0.30722 0.32454 0.34082 0.34220 0.34258 Eigenvalues --- 0.34396 0.34728 0.34806 0.34965 0.35028 Eigenvalues --- 0.35141 0.35174 0.35463 0.42328 0.45051 Eigenvalues --- 0.50218 1.05158 1.05274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.59368876D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72997 0.08168 0.09846 0.08990 Iteration 1 RMS(Cart)= 0.00205268 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87440 -0.00016 -0.00077 0.00027 -0.00048 2.87392 R2 2.63276 -0.00015 0.00068 -0.00093 -0.00024 2.63253 R3 2.26292 0.00014 0.00000 0.00013 0.00013 2.26305 R4 2.91155 -0.00028 -0.00074 -0.00062 -0.00135 2.91019 R5 2.06821 -0.00009 -0.00025 0.00007 -0.00018 2.06803 R6 2.95337 -0.00027 0.00116 0.00101 0.00217 2.95554 R7 2.87448 -0.00017 0.00003 -0.00033 -0.00032 2.87417 R8 2.06847 -0.00012 -0.00011 -0.00017 -0.00028 2.06819 R9 2.95478 -0.00055 0.00054 -0.00486 -0.00432 2.95047 R10 2.63155 0.00007 0.00006 0.00015 0.00020 2.63175 R11 2.26321 0.00003 0.00003 0.00001 0.00004 2.26324 R12 2.93923 0.00001 0.00041 -0.00074 -0.00033 2.93890 R13 2.94066 -0.00029 -0.00079 0.00044 -0.00034 2.94032 R14 2.07131 0.00001 0.00006 -0.00017 -0.00011 2.07120 R15 2.06732 0.00003 0.00001 0.00008 0.00009 2.06741 R16 2.94022 -0.00023 -0.00108 0.00060 -0.00048 2.93974 R17 2.06723 0.00006 0.00006 0.00010 0.00017 2.06739 R18 2.07169 -0.00007 0.00004 -0.00031 -0.00028 2.07141 R19 2.86347 -0.00026 0.00001 -0.00063 -0.00063 2.86284 R20 2.06497 -0.00004 0.00013 -0.00027 -0.00013 2.06484 R21 2.52980 -0.00004 0.00033 -0.00014 0.00018 2.52999 R22 2.05323 0.00003 0.00002 0.00004 0.00006 2.05329 R23 2.86273 -0.00012 0.00027 -0.00020 0.00006 2.86280 R24 2.05316 0.00006 0.00001 0.00018 0.00018 2.05335 R25 2.06490 -0.00004 0.00015 -0.00031 -0.00017 2.06473 A1 1.91664 0.00004 -0.00003 -0.00021 -0.00020 1.91643 A2 2.24888 0.00000 0.00030 -0.00014 0.00009 2.24897 A3 2.11767 -0.00004 -0.00030 0.00036 -0.00001 2.11766 A4 1.82338 0.00005 0.00023 0.00022 0.00048 1.82385 A5 1.88000 -0.00010 0.00092 -0.00223 -0.00130 1.87870 A6 1.97518 0.00006 -0.00081 0.00227 0.00144 1.97661 A7 1.96726 0.00008 0.00128 -0.00114 0.00014 1.96740 A8 1.91450 -0.00003 -0.00057 0.00018 -0.00039 1.91412 A9 1.90364 -0.00005 -0.00096 0.00065 -0.00031 1.90333 A10 1.82365 -0.00001 0.00009 -0.00015 -0.00005 1.82359 A11 1.96668 0.00003 0.00042 -0.00096 -0.00054 1.96614 A12 1.91546 0.00006 -0.00001 0.00017 0.00017 1.91563 A13 1.87886 0.00004 0.00015 0.00009 0.00024 1.87910 A14 1.97418 -0.00001 -0.00067 0.00177 0.00109 1.97527 A15 1.90499 -0.00011 0.00001 -0.00087 -0.00086 1.90413 A16 1.91673 0.00003 -0.00011 0.00002 -0.00003 1.91671 A17 2.24841 0.00004 -0.00008 0.00024 0.00020 2.24860 A18 2.11801 -0.00006 0.00004 -0.00025 -0.00017 2.11784 A19 1.94438 -0.00011 -0.00042 0.00013 -0.00022 1.94416 A20 1.91152 -0.00005 -0.00039 0.00014 -0.00024 1.91128 A21 1.94072 0.00010 0.00040 0.00102 0.00143 1.94215 A22 1.93482 0.00001 0.00006 -0.00077 -0.00071 1.93411 A23 1.91828 -0.00006 0.00063 -0.00109 -0.00046 1.91782 A24 1.89720 0.00005 -0.00076 0.00129 0.00053 1.89773 A25 1.86034 -0.00004 0.00004 -0.00061 -0.00057 1.85978 A26 1.91177 -0.00006 -0.00017 -0.00034 -0.00051 1.91126 A27 1.93512 0.00001 -0.00007 -0.00070 -0.00077 1.93434 A28 1.94064 0.00007 0.00035 0.00102 0.00137 1.94201 A29 1.89729 0.00004 0.00011 0.00015 0.00026 1.89755 A30 1.91801 -0.00003 0.00002 -0.00005 -0.00003 1.91798 A31 1.86004 -0.00003 -0.00024 -0.00009 -0.00033 1.85971 A32 1.89857 0.00004 0.00103 0.00033 0.00136 1.89994 A33 1.85943 -0.00006 -0.00008 -0.00123 -0.00131 1.85812 A34 1.91493 0.00000 -0.00020 0.00005 -0.00015 1.91478 A35 1.87828 0.00011 0.00016 0.00007 0.00023 1.87851 A36 1.93584 -0.00004 -0.00056 0.00031 -0.00024 1.93560 A37 1.97385 -0.00005 -0.00027 0.00041 0.00014 1.97399 A38 1.99855 -0.00005 -0.00033 -0.00029 -0.00062 1.99794 A39 2.11809 0.00013 0.00053 0.00028 0.00081 2.11890 A40 2.16635 -0.00007 -0.00018 0.00005 -0.00013 2.16622 A41 1.99852 -0.00005 -0.00051 0.00011 -0.00039 1.99813 A42 2.16627 -0.00008 -0.00005 -0.00019 -0.00024 2.16603 A43 2.11819 0.00013 0.00056 0.00014 0.00070 2.11889 A44 1.89780 0.00009 0.00073 0.00187 0.00260 1.90039 A45 1.85979 -0.00006 0.00060 -0.00088 -0.00028 1.85951 A46 1.91445 -0.00001 0.00047 -0.00082 -0.00035 1.91411 A47 1.87779 0.00008 -0.00033 -0.00002 -0.00034 1.87745 A48 1.93654 -0.00008 -0.00099 -0.00006 -0.00104 1.93549 A49 1.97447 -0.00003 -0.00041 -0.00002 -0.00042 1.97405 D1 -0.00295 -0.00014 -0.00648 0.00273 -0.00374 -0.00669 D2 -2.09863 -0.00021 -0.00853 0.00501 -0.00352 -2.10215 D3 2.07880 -0.00011 -0.00745 0.00431 -0.00313 2.07567 D4 3.13807 0.00027 -0.00314 0.01698 0.01385 -3.13126 D5 1.04239 0.00020 -0.00519 0.01926 0.01407 1.05646 D6 -1.06336 0.00030 -0.00411 0.01856 0.01445 -1.04891 D7 0.00215 0.00018 0.00902 -0.00344 0.00559 0.00773 D8 -3.13893 -0.00019 0.00598 -0.01643 -0.01044 3.13381 D9 0.00257 0.00006 0.00184 -0.00111 0.00073 0.00331 D10 -2.03209 0.00000 0.00140 -0.00065 0.00075 -2.03135 D11 2.12434 0.00008 0.00111 0.00099 0.00209 2.12643 D12 2.03873 0.00000 0.00373 -0.00420 -0.00047 2.03826 D13 0.00406 -0.00005 0.00329 -0.00374 -0.00046 0.00361 D14 -2.12269 0.00002 0.00299 -0.00210 0.00089 -2.12180 D15 -2.11972 -0.00003 0.00297 -0.00401 -0.00104 -2.12076 D16 2.12880 -0.00009 0.00253 -0.00356 -0.00103 2.12777 D17 0.00205 -0.00001 0.00223 -0.00191 0.00032 0.00236 D18 -0.97869 -0.00007 -0.00089 -0.00134 -0.00224 -0.98093 D19 -2.99891 -0.00018 -0.00153 -0.00095 -0.00250 -3.00140 D20 1.14179 -0.00009 -0.00104 -0.00072 -0.00177 1.14001 D21 1.04980 0.00001 -0.00146 0.00043 -0.00102 1.04878 D22 -0.97041 -0.00010 -0.00211 0.00083 -0.00128 -0.97169 D23 -3.11290 -0.00001 -0.00161 0.00105 -0.00055 -3.11346 D24 -3.07098 0.00005 -0.00087 -0.00044 -0.00130 -3.07228 D25 1.19200 -0.00006 -0.00151 -0.00005 -0.00156 1.19044 D26 -0.95049 0.00003 -0.00102 0.00018 -0.00084 -0.95133 D27 -0.00148 0.00004 0.00331 -0.00083 0.00247 0.00099 D28 3.13157 -0.00003 0.00195 0.00070 0.00265 3.13422 D29 2.09312 0.00010 0.00391 -0.00197 0.00194 2.09506 D30 -1.05702 0.00002 0.00255 -0.00044 0.00212 -1.05490 D31 -2.08402 -0.00002 0.00361 -0.00189 0.00171 -2.08231 D32 1.04903 -0.00009 0.00225 -0.00036 0.00189 1.05091 D33 -1.05205 -0.00003 -0.00138 0.00173 0.00035 -1.05170 D34 0.96740 0.00009 -0.00109 0.00218 0.00109 0.96849 D35 3.11058 0.00001 -0.00093 0.00114 0.00021 3.11079 D36 0.97679 0.00000 -0.00167 0.00274 0.00107 0.97786 D37 2.99625 0.00012 -0.00138 0.00318 0.00181 2.99806 D38 -1.14376 0.00004 -0.00122 0.00214 0.00093 -1.14283 D39 3.06793 -0.00003 -0.00191 0.00340 0.00148 3.06941 D40 -1.19581 0.00008 -0.00161 0.00384 0.00223 -1.19358 D41 0.94737 0.00001 -0.00145 0.00280 0.00135 0.94872 D42 -0.00037 -0.00014 -0.00775 0.00268 -0.00508 -0.00546 D43 -3.13417 -0.00007 -0.00651 0.00128 -0.00525 -3.13942 D44 0.00159 0.00002 0.00166 -0.00081 0.00085 0.00244 D45 2.09545 0.00004 0.00165 -0.00128 0.00037 2.09582 D46 -2.12170 0.00005 0.00152 -0.00119 0.00033 -2.12137 D47 2.12511 -0.00003 0.00246 -0.00142 0.00104 2.12616 D48 -2.06422 -0.00001 0.00245 -0.00189 0.00056 -2.06366 D49 0.00182 0.00000 0.00232 -0.00179 0.00053 0.00235 D50 -2.09180 -0.00001 0.00281 -0.00202 0.00079 -2.09101 D51 0.00206 0.00001 0.00279 -0.00249 0.00031 0.00237 D52 2.06809 0.00002 0.00267 -0.00239 0.00028 2.06837 D53 1.04745 -0.00001 -0.00100 0.00051 -0.00048 1.04698 D54 -0.96034 -0.00003 -0.00189 0.00060 -0.00130 -0.96163 D55 -3.12873 -0.00001 -0.00055 0.00067 0.00013 -3.12860 D56 -1.08950 -0.00006 -0.00166 -0.00015 -0.00180 -1.09130 D57 -3.09729 -0.00008 -0.00255 -0.00006 -0.00262 -3.09991 D58 1.01750 -0.00006 -0.00121 0.00001 -0.00119 1.01631 D59 -3.11946 -0.00001 -0.00162 0.00046 -0.00116 -3.12062 D60 1.15593 -0.00003 -0.00252 0.00054 -0.00198 1.15395 D61 -1.01246 0.00000 -0.00118 0.00062 -0.00056 -1.01302 D62 -1.05026 0.00004 -0.00093 0.00215 0.00121 -1.04904 D63 0.95776 0.00005 -0.00041 0.00091 0.00050 0.95826 D64 3.12527 0.00003 -0.00100 0.00167 0.00067 3.12594 D65 3.11608 0.00004 -0.00080 0.00311 0.00231 3.11839 D66 -1.15909 0.00004 -0.00029 0.00188 0.00159 -1.15750 D67 1.00842 0.00003 -0.00088 0.00264 0.00176 1.01018 D68 1.08659 0.00007 -0.00059 0.00316 0.00257 1.08916 D69 3.09461 0.00008 -0.00008 0.00193 0.00185 3.09646 D70 -1.02107 0.00007 -0.00066 0.00269 0.00203 -1.01905 D71 1.02181 0.00004 0.00031 -0.00039 -0.00007 1.02174 D72 -2.13960 0.00008 0.00174 0.00179 0.00353 -2.13607 D73 -1.01200 -0.00003 -0.00092 -0.00019 -0.00111 -1.01311 D74 2.10977 0.00002 0.00051 0.00199 0.00250 2.11227 D75 3.12687 -0.00003 -0.00015 -0.00090 -0.00105 3.12582 D76 -0.03455 0.00002 0.00128 0.00127 0.00255 -0.03199 D77 0.00027 0.00000 0.00072 -0.00036 0.00036 0.00063 D78 3.12044 0.00005 0.00134 0.00270 0.00404 3.12447 D79 -3.12087 -0.00005 -0.00076 -0.00261 -0.00337 -3.12424 D80 -0.00071 0.00000 -0.00015 0.00045 0.00031 -0.00040 D81 -1.02065 -0.00008 -0.00054 -0.00157 -0.00211 -1.02276 D82 1.01220 0.00004 0.00044 0.00015 0.00059 1.01279 D83 -3.12573 -0.00001 -0.00129 0.00005 -0.00124 -3.12697 D84 2.14172 -0.00012 -0.00113 -0.00453 -0.00566 2.13605 D85 -2.10862 0.00000 -0.00016 -0.00281 -0.00296 -2.11158 D86 0.03664 -0.00006 -0.00189 -0.00291 -0.00480 0.03184 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.009639 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-1.408596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452531 1.156094 -0.159913 2 6 0 0.133744 0.784491 -0.819899 3 6 0 0.136687 -0.755271 -0.847279 4 6 0 1.454963 -1.144796 -0.196368 5 8 0 2.154414 0.000533 0.175778 6 1 0 0.128444 1.225099 -1.821623 7 1 0 0.136641 -1.158742 -1.864634 8 8 0 1.895813 -2.238897 0.010939 9 8 0 1.888808 2.243622 0.087236 10 6 0 -1.050189 -0.808050 1.393214 11 6 0 -1.051613 0.746853 1.423426 12 6 0 -1.116743 1.294626 -0.031129 13 6 0 -2.327609 0.677167 -0.700173 14 6 0 -2.324263 -0.661376 -0.726766 15 6 0 -1.110799 -1.299134 -0.081962 16 1 0 -1.914650 1.124351 1.979787 17 1 0 -0.159941 1.135552 1.928761 18 1 0 -0.159098 -1.214589 1.885112 19 1 0 -1.913894 -1.208182 1.932474 20 1 0 -3.127190 1.292702 -1.103146 21 1 0 -3.121093 -1.264255 -1.153692 22 1 0 -1.124147 -2.390646 -0.129087 23 1 0 -1.134881 2.387132 -0.035802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520812 0.000000 3 C 2.420172 1.540008 0.000000 4 C 2.301181 2.420033 1.520943 0.000000 5 O 1.393073 2.385177 2.385185 1.392661 0.000000 6 H 2.125852 1.094356 2.207097 3.165045 3.097374 7 H 3.161662 2.206272 1.094441 2.126330 3.094933 8 O 3.428069 3.596672 2.456056 1.197657 2.260330 9 O 1.197555 2.456055 3.596749 3.427832 2.260495 10 C 3.540293 2.972499 2.535995 2.985959 3.522136 11 C 2.990849 2.537517 2.970612 3.533411 3.520261 12 C 2.576227 1.564006 2.537571 3.548487 3.523913 13 C 3.848468 2.466599 2.854167 4.228619 4.616672 14 C 4.229503 2.853245 2.465687 3.846760 4.616412 15 C 3.550335 2.536716 1.561319 2.572944 3.523802 16 H 3.989640 3.485637 3.966518 4.608576 4.590719 17 H 2.638758 2.786508 3.371883 3.510566 3.117284 18 H 3.521308 3.376264 2.786472 2.634886 3.122609 19 H 4.615268 3.967256 3.483825 3.985622 4.593268 20 H 4.677840 3.312431 3.861677 5.268753 5.585758 21 H 5.269129 3.860407 3.311507 4.676646 5.585531 22 H 4.384015 3.484395 2.186311 2.865044 4.069354 23 H 2.868023 2.189218 3.485696 4.382646 4.069409 6 7 8 9 10 6 H 0.000000 7 H 2.384244 0.000000 8 O 4.298970 2.789120 0.000000 9 O 2.789268 4.296042 4.483174 0.000000 10 C 3.982216 3.484986 3.554846 4.433507 0.000000 11 C 3.485914 3.981781 4.426866 3.559747 1.555198 12 C 2.182016 3.309340 4.643603 3.154036 2.540557 13 C 2.755009 3.286193 5.181351 4.566396 2.867044 14 C 3.282266 2.756477 4.565284 5.181851 2.477719 15 C 3.306644 2.180307 3.151428 4.645147 1.555950 16 H 4.316839 4.919338 5.450452 4.393269 2.196710 17 H 3.762521 4.443151 4.392160 2.969243 2.203847 18 H 4.446869 3.761805 2.963847 4.402897 1.096030 19 H 4.917849 4.315689 4.389594 5.457142 1.094026 20 H 3.334656 4.152353 6.240507 5.242279 3.867674 21 H 4.147590 3.336076 5.241720 6.240530 3.314135 22 H 4.184169 2.473721 3.027011 5.531829 2.197153 23 H 2.476987 4.187436 5.530591 3.029592 3.501207 11 12 13 14 15 11 C 0.000000 12 C 1.555643 0.000000 13 C 2.478446 1.514949 0.000000 14 C 2.868113 2.401658 1.338812 0.000000 15 C 2.540818 2.594264 2.401786 1.514926 0.000000 16 H 1.094018 2.170122 2.748217 3.268338 3.281808 17 H 1.096143 2.186766 3.438051 3.868471 3.297701 18 H 2.203859 3.299276 3.868447 3.437425 2.186839 19 H 2.196547 3.279517 3.264434 2.745716 2.170527 20 H 3.315047 2.278403 1.086554 2.145874 3.438933 21 H 3.868958 3.438813 2.145790 1.086584 2.278399 22 H 3.501351 3.686581 3.344538 2.188120 1.092611 23 H 2.196997 1.092667 2.188143 3.344468 3.686634 16 17 18 19 20 16 H 0.000000 17 H 1.755487 0.000000 18 H 2.926015 2.350546 0.000000 19 H 2.333012 2.927363 1.755447 0.000000 20 H 3.317088 4.245200 4.901608 4.116004 0.000000 21 H 4.120635 4.901939 4.243844 3.314346 2.557464 22 H 4.174619 4.195057 2.524169 2.504388 4.304419 23 H 2.503050 2.525167 4.196959 4.172200 2.511234 21 22 23 21 H 0.000000 22 H 2.511247 0.000000 23 H 4.304340 4.778701 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 1.451241 1.149809 -0.185327 2 6 0 0.125474 0.771157 -0.827070 3 6 0 0.123679 -0.768849 -0.828416 4 6 0 1.446633 -1.151366 -0.182862 5 8 0 2.152752 -0.002065 0.163557 6 1 0 0.112420 1.194792 -1.836019 7 1 0 0.113275 -1.189450 -1.838756 8 8 0 1.886143 -2.243156 0.038965 9 8 0 1.892901 2.240013 0.039458 10 6 0 -1.043079 -0.780126 1.423210 11 6 0 -1.039696 0.775063 1.427117 12 6 0 -1.116351 1.298380 -0.035856 13 6 0 -2.335001 0.673425 -0.683463 14 6 0 -2.335799 -0.665381 -0.687430 15 6 0 -1.118431 -1.295874 -0.042841 16 1 0 -1.896572 1.164553 1.984733 17 1 0 -0.142369 1.169506 1.917781 18 1 0 -0.148775 -1.181028 1.913901 19 1 0 -1.903046 -1.168437 1.976893 20 1 0 -3.136387 1.284515 -1.089603 21 1 0 -3.138204 -1.272938 -1.096925 22 1 0 -1.135388 -2.387980 -0.071368 23 1 0 -1.131343 2.390702 -0.058853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701715 0.9069641 0.6733845 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 832.3284800746 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=274985880. SCF Done: E(RB3LYP) = -612.755779550 A.U. after 10 cycles Convg = 0.3657D-08 -V/T = 2.0091 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 -0.000639729 -0.000101174 0.000871377 2 6 -0.000224718 0.000074852 0.000172031 3 6 0.000386137 0.000333117 -0.000053499 4 6 0.000022498 -0.000104641 -0.000302294 5 8 0.000148347 0.000095614 -0.000125981 6 1 -0.000190844 0.000023610 -0.000012754 7 1 -0.000073624 -0.000106524 0.000048459 8 8 -0.000048936 0.000020766 0.000098691 9 8 0.000197005 0.000085953 -0.000279694 10 6 0.000125834 -0.000044193 -0.000210162 11 6 0.000169722 0.000038104 -0.000194069 12 6 0.000422974 -0.000183575 -0.000166720 13 6 0.000109168 0.000106379 -0.000028091 14 6 -0.000057202 -0.000137272 -0.000061901 15 6 -0.000444260 -0.000025265 0.000345309 16 1 -0.000012369 0.000032110 -0.000031260 17 1 0.000010243 0.000036994 -0.000019648 18 1 0.000069572 -0.000036505 0.000031273 19 1 -0.000002388 -0.000056715 -0.000070127 20 1 -0.000019832 -0.000037519 -0.000035875 21 1 -0.000010261 0.000046035 -0.000033110 22 1 -0.000018831 -0.000065233 0.000061566 23 1 0.000081492 0.000005081 -0.000003522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871377 RMS 0.000195930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000755150 RMS 0.000095448 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.28D-06 DEPred=-1.41D-05 R= 3.75D-01 Trust test= 3.75D-01 RLast= 3.36D-02 DXMaxT set to 6.66D-01 ITU= 0 1 0 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00367 0.00613 0.00783 0.01259 0.01854 Eigenvalues --- 0.01982 0.02005 0.02167 0.02857 0.03283 Eigenvalues --- 0.03605 0.03913 0.04119 0.04314 0.04770 Eigenvalues --- 0.04898 0.04923 0.05121 0.05362 0.05519 Eigenvalues --- 0.05777 0.06531 0.07698 0.07782 0.07848 Eigenvalues --- 0.08340 0.08431 0.09264 0.09649 0.10847 Eigenvalues --- 0.12491 0.15903 0.16000 0.16092 0.17633 Eigenvalues --- 0.19406 0.21960 0.24364 0.24744 0.24990 Eigenvalues --- 0.25331 0.26666 0.27500 0.30334 0.30472 Eigenvalues --- 0.30900 0.32543 0.33814 0.34084 0.34221 Eigenvalues --- 0.34297 0.34616 0.34817 0.34877 0.34975 Eigenvalues --- 0.35142 0.35164 0.35249 0.42298 0.45002 Eigenvalues --- 0.50320 1.05077 1.05275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.75491336D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61603 0.38198 -0.00790 -0.00567 0.01556 Iteration 1 RMS(Cart)= 0.00122555 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87392 -0.00010 0.00008 -0.00020 -0.00012 2.87379 R2 2.63253 0.00000 0.00016 -0.00029 -0.00013 2.63239 R3 2.26305 0.00009 -0.00005 0.00012 0.00008 2.26313 R4 2.91019 -0.00007 0.00034 -0.00070 -0.00036 2.90984 R5 2.06803 0.00002 0.00003 0.00000 0.00003 2.06806 R6 2.95554 -0.00076 -0.00071 -0.00287 -0.00358 2.95196 R7 2.87417 -0.00006 0.00011 -0.00050 -0.00038 2.87379 R8 2.06819 -0.00001 0.00008 -0.00021 -0.00013 2.06806 R9 2.95047 0.00020 0.00153 0.00049 0.00202 2.95249 R10 2.63175 0.00009 -0.00006 0.00034 0.00028 2.63203 R11 2.26324 -0.00002 -0.00001 0.00001 0.00000 2.26324 R12 2.93890 0.00008 0.00012 -0.00010 0.00002 2.93891 R13 2.94032 -0.00027 0.00011 -0.00108 -0.00096 2.93936 R14 2.07120 0.00008 0.00002 0.00012 0.00014 2.07134 R15 2.06741 -0.00001 -0.00002 0.00004 0.00001 2.06742 R16 2.93974 -0.00021 0.00010 -0.00062 -0.00053 2.93921 R17 2.06739 0.00001 -0.00005 0.00007 0.00003 2.06742 R18 2.07141 0.00001 0.00008 -0.00013 -0.00004 2.07137 R19 2.86284 0.00004 0.00022 -0.00026 -0.00004 2.86280 R20 2.06484 0.00000 0.00005 -0.00005 0.00001 2.06485 R21 2.52999 0.00009 -0.00002 0.00010 0.00008 2.53007 R22 2.05329 0.00001 -0.00002 0.00006 0.00004 2.05333 R23 2.86280 0.00002 0.00000 -0.00012 -0.00012 2.86268 R24 2.05335 0.00000 -0.00006 0.00010 0.00004 2.05338 R25 2.06473 0.00006 0.00007 -0.00003 0.00004 2.06477 A1 1.91643 0.00003 0.00004 -0.00002 0.00004 1.91647 A2 2.24897 0.00000 0.00002 -0.00002 0.00001 2.24898 A3 2.11766 -0.00003 -0.00001 0.00004 0.00004 2.11770 A4 1.82385 0.00000 -0.00011 0.00011 0.00000 1.82385 A5 1.87870 0.00014 0.00056 0.00035 0.00091 1.87961 A6 1.97661 -0.00018 -0.00055 -0.00040 -0.00095 1.97566 A7 1.96740 -0.00004 -0.00004 0.00009 0.00005 1.96745 A8 1.91412 0.00017 0.00009 0.00069 0.00078 1.91490 A9 1.90333 -0.00010 0.00004 -0.00082 -0.00077 1.90256 A10 1.82359 0.00004 0.00002 0.00014 0.00016 1.82375 A11 1.96614 0.00006 0.00011 0.00084 0.00095 1.96708 A12 1.91563 -0.00009 -0.00007 -0.00061 -0.00068 1.91495 A13 1.87910 -0.00002 -0.00016 0.00062 0.00046 1.87956 A14 1.97527 0.00002 -0.00029 0.00068 0.00040 1.97567 A15 1.90413 -0.00001 0.00037 -0.00153 -0.00116 1.90297 A16 1.91671 -0.00004 0.00000 -0.00007 -0.00007 1.91664 A17 2.24860 0.00003 -0.00006 0.00022 0.00015 2.24876 A18 2.11784 0.00001 0.00007 -0.00016 -0.00010 2.11775 A19 1.94416 -0.00004 0.00003 -0.00015 -0.00011 1.94404 A20 1.91128 -0.00001 0.00005 -0.00007 -0.00002 1.91126 A21 1.94215 0.00000 -0.00041 0.00096 0.00055 1.94270 A22 1.93411 0.00006 0.00014 -0.00004 0.00010 1.93421 A23 1.91782 0.00003 0.00022 -0.00024 -0.00001 1.91781 A24 1.89773 -0.00008 -0.00016 -0.00041 -0.00058 1.89715 A25 1.85978 0.00000 0.00017 -0.00024 -0.00008 1.85970 A26 1.91126 0.00003 0.00012 -0.00015 -0.00002 1.91124 A27 1.93434 -0.00002 0.00020 -0.00018 0.00002 1.93436 A28 1.94201 0.00004 -0.00041 0.00089 0.00048 1.94249 A29 1.89755 -0.00002 -0.00004 -0.00015 -0.00020 1.89736 A30 1.91798 -0.00005 0.00007 -0.00026 -0.00019 1.91779 A31 1.85971 0.00001 0.00006 -0.00017 -0.00011 1.85960 A32 1.89994 -0.00008 -0.00021 0.00011 -0.00010 1.89983 A33 1.85812 0.00003 0.00038 -0.00023 0.00015 1.85827 A34 1.91478 -0.00004 0.00006 -0.00062 -0.00056 1.91421 A35 1.87851 0.00007 -0.00011 0.00068 0.00057 1.87908 A36 1.93560 0.00003 0.00000 -0.00026 -0.00026 1.93533 A37 1.97399 0.00000 -0.00012 0.00035 0.00023 1.97422 A38 1.99794 0.00004 0.00017 -0.00024 -0.00007 1.99787 A39 2.11890 0.00003 -0.00023 0.00063 0.00041 2.11931 A40 2.16622 -0.00007 0.00004 -0.00036 -0.00032 2.16590 A41 1.99813 -0.00009 0.00007 -0.00023 -0.00016 1.99797 A42 2.16603 -0.00001 0.00009 -0.00035 -0.00026 2.16577 A43 2.11889 0.00010 -0.00018 0.00063 0.00045 2.11934 A44 1.90039 -0.00020 -0.00060 -0.00012 -0.00072 1.89968 A45 1.85951 -0.00005 0.00008 -0.00105 -0.00097 1.85854 A46 1.91411 0.00012 0.00016 -0.00013 0.00003 1.91414 A47 1.87745 0.00016 -0.00005 0.00124 0.00120 1.87865 A48 1.93549 -0.00002 0.00027 -0.00037 -0.00010 1.93539 A49 1.97405 -0.00002 0.00009 0.00041 0.00050 1.97455 D1 -0.00669 0.00013 0.00109 0.00184 0.00293 -0.00375 D2 -2.10215 0.00011 0.00093 0.00151 0.00244 -2.09971 D3 2.07567 0.00024 0.00083 0.00254 0.00338 2.07904 D4 -3.13126 -0.00018 -0.00599 0.00175 -0.00425 -3.13551 D5 1.05646 -0.00020 -0.00616 0.00141 -0.00474 1.05171 D6 -1.04891 -0.00006 -0.00625 0.00244 -0.00380 -1.05272 D7 0.00773 -0.00011 -0.00150 -0.00093 -0.00243 0.00530 D8 3.13381 0.00017 0.00496 -0.00085 0.00412 3.13793 D9 0.00331 -0.00010 -0.00033 -0.00197 -0.00230 0.00101 D10 -2.03135 -0.00013 -0.00020 -0.00321 -0.00342 -2.03476 D11 2.12643 -0.00009 -0.00070 -0.00139 -0.00209 2.12434 D12 2.03826 0.00005 0.00025 -0.00144 -0.00119 2.03707 D13 0.00361 0.00002 0.00038 -0.00268 -0.00230 0.00130 D14 -2.12180 0.00006 -0.00012 -0.00086 -0.00098 -2.12278 D15 -2.12076 0.00002 0.00034 -0.00192 -0.00159 -2.12234 D16 2.12777 -0.00001 0.00047 -0.00317 -0.00270 2.12507 D17 0.00236 0.00003 -0.00003 -0.00135 -0.00138 0.00099 D18 -0.98093 0.00002 0.00065 0.00058 0.00123 -0.97970 D19 -3.00140 -0.00003 0.00067 -0.00014 0.00054 -3.00086 D20 1.14001 -0.00002 0.00055 -0.00005 0.00050 1.14051 D21 1.04878 0.00003 0.00024 0.00093 0.00117 1.04995 D22 -0.97169 -0.00002 0.00026 0.00021 0.00047 -0.97121 D23 -3.11346 -0.00002 0.00013 0.00030 0.00043 -3.11302 D24 -3.07228 0.00003 0.00027 0.00096 0.00123 -3.07105 D25 1.19044 -0.00002 0.00030 0.00024 0.00054 1.19097 D26 -0.95133 -0.00002 0.00017 0.00033 0.00049 -0.95084 D27 0.00099 0.00004 -0.00052 0.00154 0.00103 0.00202 D28 3.13422 -0.00007 -0.00075 0.00027 -0.00049 3.13373 D29 2.09506 0.00012 -0.00046 0.00288 0.00242 2.09748 D30 -1.05490 0.00001 -0.00070 0.00161 0.00091 -1.05399 D31 -2.08231 0.00011 -0.00029 0.00182 0.00153 -2.08078 D32 1.05091 0.00000 -0.00053 0.00054 0.00002 1.05093 D33 -1.05170 -0.00006 -0.00002 0.00071 0.00069 -1.05102 D34 0.96849 0.00000 -0.00033 0.00155 0.00122 0.96971 D35 3.11079 0.00002 -0.00008 0.00133 0.00125 3.11204 D36 0.97786 -0.00005 -0.00023 0.00091 0.00069 0.97855 D37 2.99806 0.00001 -0.00053 0.00175 0.00122 2.99927 D38 -1.14283 0.00002 -0.00028 0.00152 0.00124 -1.14158 D39 3.06941 -0.00007 -0.00036 0.00108 0.00072 3.07013 D40 -1.19358 0.00000 -0.00067 0.00192 0.00125 -1.19233 D41 0.94872 0.00001 -0.00042 0.00170 0.00128 0.95000 D42 -0.00546 0.00004 0.00127 -0.00042 0.00085 -0.00461 D43 -3.13942 0.00014 0.00148 0.00074 0.00222 -3.13719 D44 0.00244 -0.00004 -0.00008 -0.00140 -0.00148 0.00096 D45 2.09582 -0.00006 0.00007 -0.00180 -0.00173 2.09409 D46 -2.12137 -0.00003 0.00001 -0.00156 -0.00155 -2.12291 D47 2.12616 -0.00001 -0.00003 -0.00111 -0.00115 2.12501 D48 -2.06366 -0.00003 0.00012 -0.00151 -0.00139 -2.06505 D49 0.00235 0.00000 0.00006 -0.00127 -0.00121 0.00114 D50 -2.09101 0.00003 0.00000 -0.00083 -0.00082 -2.09183 D51 0.00237 0.00001 0.00016 -0.00122 -0.00107 0.00130 D52 2.06837 0.00004 0.00009 -0.00098 -0.00089 2.06748 D53 1.04698 -0.00003 -0.00011 0.00065 0.00054 1.04752 D54 -0.96163 0.00005 0.00013 0.00129 0.00142 -0.96021 D55 -3.12860 -0.00002 -0.00013 0.00018 0.00005 -3.12856 D56 -1.09130 -0.00004 0.00022 -0.00035 -0.00013 -1.09143 D57 -3.09991 0.00004 0.00046 0.00029 0.00075 -3.09916 D58 1.01631 -0.00003 0.00020 -0.00082 -0.00062 1.01569 D59 -3.12062 -0.00001 -0.00001 0.00031 0.00029 -3.12033 D60 1.15395 0.00007 0.00023 0.00095 0.00118 1.15513 D61 -1.01302 -0.00001 -0.00003 -0.00016 -0.00019 -1.01321 D62 -1.04904 -0.00008 -0.00047 0.00061 0.00015 -1.04889 D63 0.95826 -0.00006 -0.00018 0.00075 0.00057 0.95883 D64 3.12594 0.00001 -0.00040 0.00148 0.00108 3.12702 D65 3.11839 -0.00007 -0.00076 0.00102 0.00026 3.11865 D66 -1.15750 -0.00004 -0.00047 0.00115 0.00069 -1.15681 D67 1.01018 0.00003 -0.00069 0.00188 0.00119 1.01137 D68 1.08916 -0.00004 -0.00085 0.00145 0.00061 1.08976 D69 3.09646 -0.00001 -0.00056 0.00159 0.00103 3.09749 D70 -1.01905 0.00005 -0.00078 0.00232 0.00154 -1.01751 D71 1.02174 0.00003 0.00018 0.00079 0.00097 1.02271 D72 -2.13607 0.00003 -0.00110 0.00311 0.00201 -2.13407 D73 -1.01311 0.00008 0.00028 0.00046 0.00074 -1.01237 D74 2.11227 0.00008 -0.00100 0.00277 0.00177 2.11404 D75 3.12582 0.00000 0.00044 0.00007 0.00051 3.12633 D76 -0.03199 0.00000 -0.00084 0.00239 0.00154 -0.03045 D77 0.00063 0.00003 -0.00017 -0.00032 -0.00049 0.00014 D78 3.12447 0.00003 -0.00143 0.00298 0.00155 3.12602 D79 -3.12424 0.00003 0.00115 -0.00272 -0.00156 -3.12581 D80 -0.00040 0.00003 -0.00011 0.00058 0.00048 0.00008 D81 -1.02276 0.00010 0.00069 -0.00031 0.00038 -1.02239 D82 1.01279 -0.00008 0.00001 -0.00037 -0.00036 1.01243 D83 -3.12697 -0.00001 0.00038 0.00031 0.00069 -3.12628 D84 2.13605 0.00010 0.00190 -0.00350 -0.00160 2.13445 D85 -2.11158 -0.00008 0.00123 -0.00356 -0.00234 -2.11391 D86 0.03184 0.00000 0.00160 -0.00288 -0.00129 0.03056 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006203 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-5.859338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450709 1.155812 -0.156630 2 6 0 0.132978 0.784415 -0.818687 3 6 0 0.136363 -0.755134 -0.847313 4 6 0 1.455138 -1.144967 -0.198069 5 8 0 2.154159 0.000298 0.175638 6 1 0 0.127805 1.225890 -1.820046 7 1 0 0.134363 -1.158721 -1.864545 8 8 0 1.896306 -2.239110 0.008341 9 8 0 1.888140 2.243387 0.088461 10 6 0 -1.049309 -0.807776 1.393600 11 6 0 -1.051308 0.747149 1.423103 12 6 0 -1.116299 1.294106 -0.031467 13 6 0 -2.327054 0.676955 -0.700950 14 6 0 -2.324505 -0.661652 -0.726469 15 6 0 -1.111561 -1.299376 -0.080798 16 1 0 -1.914749 1.124609 1.978890 17 1 0 -0.160107 1.136882 1.928424 18 1 0 -0.157737 -1.214334 1.884779 19 1 0 -1.912511 -1.208094 1.933540 20 1 0 -3.125692 1.292397 -1.105985 21 1 0 -3.120886 -1.264139 -1.154831 22 1 0 -1.124586 -2.390939 -0.127310 23 1 0 -1.133725 2.386626 -0.036421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520747 0.000000 3 C 2.419972 1.539819 0.000000 4 C 2.301157 2.419874 1.520742 0.000000 5 O 1.393003 2.385099 2.385081 1.392810 0.000000 6 H 2.126484 1.094370 2.206975 3.164425 3.096925 7 H 3.163353 2.206717 1.094370 2.126447 3.096005 8 O 3.428012 3.596527 2.455958 1.197657 2.260403 9 O 1.197595 2.456035 3.596599 3.427905 2.260490 10 C 3.536805 2.971042 2.535800 2.986530 3.521168 11 C 2.987081 2.535654 2.970219 3.534200 3.519797 12 C 2.573776 1.562112 2.536563 3.548115 3.523170 13 C 3.846698 2.465191 2.853195 4.228151 4.616009 14 C 4.228491 2.852865 2.465606 3.846882 4.616320 15 C 3.549497 2.536838 1.562389 2.574012 3.524180 16 H 3.985941 3.483583 3.965843 4.609366 4.590403 17 H 2.634870 2.785094 3.372289 3.512524 3.117677 18 H 3.517392 3.374647 2.785980 2.635229 3.121114 19 H 4.611737 3.965964 3.483705 3.986076 4.592193 20 H 4.675829 3.310516 3.860089 5.267737 5.584703 21 H 5.268022 3.859690 3.311091 4.676494 5.585253 22 H 4.383201 3.484587 2.187294 2.865733 4.069393 23 H 2.865075 2.187134 3.484440 4.381836 4.068134 6 7 8 9 10 6 H 0.000000 7 H 2.385035 0.000000 8 O 4.298467 2.789155 0.000000 9 O 2.788633 4.297011 4.483220 0.000000 10 C 3.981070 3.484214 3.555883 4.431883 0.000000 11 C 3.483893 3.980801 4.428060 3.558138 1.555207 12 C 2.179785 3.307671 4.643381 3.153121 2.540318 13 C 2.753187 3.283630 5.181052 4.565604 2.867787 14 C 3.282157 2.754691 4.565476 5.181674 2.478341 15 C 3.307262 2.180335 3.152509 4.645216 1.555441 16 H 4.314417 4.917768 5.451771 4.391736 2.196739 17 H 3.760564 4.443323 4.394642 2.967344 2.204181 18 H 4.445442 3.761096 2.964840 4.400932 1.096105 19 H 4.916968 4.314809 4.390499 5.455455 1.094033 20 H 3.331598 4.148656 6.239689 5.241144 3.869111 21 H 4.146897 3.333384 5.241733 6.240101 3.315751 22 H 4.185127 2.474125 3.027746 5.531731 2.196643 23 H 2.473880 4.185638 5.529966 3.027834 3.500899 11 12 13 14 15 11 C 0.000000 12 C 1.555364 0.000000 13 C 2.478721 1.514929 0.000000 14 C 2.868172 2.401621 1.338853 0.000000 15 C 2.540396 2.593956 2.401644 1.514865 0.000000 16 H 1.094032 2.169743 2.748078 3.267659 3.280720 17 H 1.096120 2.186365 3.438139 3.868824 3.298120 18 H 2.204321 3.298956 3.868967 3.437872 2.186437 19 H 2.196632 3.279666 3.265853 2.746632 2.169657 20 H 3.316120 2.278651 1.086574 2.145749 3.438752 21 H 3.869648 3.438741 2.145699 1.086604 2.278634 22 H 3.500964 3.686301 3.344692 2.188431 1.092631 23 H 2.196563 1.092670 2.188288 3.344566 3.686336 16 17 18 19 20 16 H 0.000000 17 H 1.755410 0.000000 18 H 2.926876 2.351622 0.000000 19 H 2.333144 2.927432 1.755463 0.000000 20 H 3.318281 4.245764 4.902767 4.118613 0.000000 21 H 4.120812 4.902813 4.245229 3.316828 2.557007 22 H 4.173669 4.195448 2.523431 2.503409 4.304555 23 H 2.502831 2.523967 4.196484 4.172441 2.511819 21 22 23 21 H 0.000000 22 H 2.512109 0.000000 23 H 4.304386 4.778438 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 1.449154 1.150002 -0.183392 2 6 0 0.124449 0.770474 -0.826653 3 6 0 0.123594 -0.769344 -0.827804 4 6 0 1.447259 -1.151154 -0.183763 5 8 0 2.152636 -0.001329 0.163031 6 1 0 0.111230 1.194028 -1.835650 7 1 0 0.111219 -1.191006 -1.837603 8 8 0 1.887475 -2.242648 0.038124 9 8 0 1.891623 2.240570 0.038230 10 6 0 -1.041600 -0.778746 1.424421 11 6 0 -1.039311 0.776457 1.426160 12 6 0 -1.116232 1.297556 -0.037294 13 6 0 -2.334668 0.671888 -0.684568 14 6 0 -2.335812 -0.666963 -0.686193 15 6 0 -1.118647 -1.296397 -0.040331 16 1 0 -1.896639 1.166142 1.982973 17 1 0 -0.142508 1.172694 1.916283 18 1 0 -0.146612 -1.178924 1.914626 19 1 0 -1.900843 -1.166996 1.979282 20 1 0 -3.135396 1.282197 -1.093226 21 1 0 -3.137643 -1.274807 -1.096438 22 1 0 -1.134917 -2.388576 -0.067216 23 1 0 -1.130881 2.389857 -0.061605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702720 0.9072357 0.6735185 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 832.4083200676 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=274985880. SCF Done: E(RB3LYP) = -612.755785208 A.U. after 9 cycles Convg = 0.5316D-08 -V/T = 2.0091 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 -0.000025901 -0.000023577 -0.000056062 2 6 0.000100837 -0.000042038 0.000009456 3 6 0.000023163 0.000069370 0.000054162 4 6 -0.000037120 -0.000114471 -0.000051412 5 8 0.000024505 0.000052320 0.000039787 6 1 0.000018214 0.000009150 -0.000015842 7 1 -0.000008995 -0.000039295 -0.000009457 8 8 -0.000010977 0.000029067 0.000010314 9 8 -0.000003632 0.000022765 0.000028360 10 6 0.000001287 -0.000050539 -0.000064112 11 6 0.000013536 0.000020904 -0.000054789 12 6 -0.000100457 0.000059362 0.000064551 13 6 -0.000006518 0.000056053 0.000002660 14 6 -0.000042498 -0.000071696 -0.000074468 15 6 0.000019404 0.000031916 0.000058021 16 1 -0.000001181 0.000004280 -0.000003866 17 1 0.000030601 -0.000000525 0.000004635 18 1 0.000037844 0.000016446 0.000010838 19 1 0.000005653 -0.000015797 0.000000760 20 1 -0.000009496 -0.000021067 0.000004202 21 1 0.000003712 0.000022988 0.000015373 22 1 -0.000026683 -0.000042778 0.000012362 23 1 -0.000005296 0.000027162 0.000014524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114471 RMS 0.000039585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083103 RMS 0.000019353 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -5.66D-06 DEPred=-5.86D-06 R= 9.66D-01 SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.1197D+00 4.8489D-02 Trust test= 9.66D-01 RLast= 1.62D-02 DXMaxT set to 6.66D-01 ITU= 1 0 1 0 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00348 0.00604 0.00779 0.01288 0.01854 Eigenvalues --- 0.02008 0.02050 0.02178 0.02911 0.03270 Eigenvalues --- 0.03681 0.03896 0.04096 0.04316 0.04768 Eigenvalues --- 0.04905 0.04996 0.05123 0.05374 0.05492 Eigenvalues --- 0.05749 0.06532 0.07695 0.07826 0.07888 Eigenvalues --- 0.08326 0.08533 0.09238 0.09866 0.11038 Eigenvalues --- 0.12352 0.15833 0.15981 0.16148 0.18101 Eigenvalues --- 0.19520 0.22093 0.24336 0.24726 0.24987 Eigenvalues --- 0.25288 0.26650 0.27417 0.30031 0.30360 Eigenvalues --- 0.30475 0.32265 0.34076 0.34152 0.34232 Eigenvalues --- 0.34284 0.34640 0.34816 0.34953 0.35027 Eigenvalues --- 0.35141 0.35188 0.35521 0.42330 0.44968 Eigenvalues --- 0.50335 1.05002 1.05291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35847208D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96419 0.01413 -0.01277 0.02481 0.00964 Iteration 1 RMS(Cart)= 0.00052002 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87379 -0.00003 0.00001 -0.00013 -0.00012 2.87367 R2 2.63239 0.00001 0.00004 -0.00004 -0.00001 2.63239 R3 2.26313 0.00003 -0.00001 0.00004 0.00003 2.26316 R4 2.90984 0.00001 0.00010 -0.00009 0.00001 2.90984 R5 2.06806 0.00002 0.00000 0.00003 0.00004 2.06810 R6 2.95196 0.00008 0.00017 0.00036 0.00053 2.95250 R7 2.87379 -0.00002 0.00004 -0.00012 -0.00009 2.87370 R8 2.06806 0.00002 0.00002 0.00004 0.00006 2.06812 R9 2.95249 0.00000 0.00011 -0.00013 -0.00003 2.95246 R10 2.63203 0.00007 -0.00002 0.00016 0.00014 2.63217 R11 2.26324 -0.00003 0.00000 -0.00002 -0.00002 2.26322 R12 2.93891 0.00003 0.00006 0.00001 0.00007 2.93898 R13 2.93936 -0.00006 -0.00002 -0.00014 -0.00016 2.93919 R14 2.07134 0.00003 0.00002 0.00004 0.00006 2.07140 R15 2.06742 0.00000 -0.00001 0.00002 0.00001 2.06743 R16 2.93921 -0.00005 -0.00003 -0.00009 -0.00012 2.93909 R17 2.06742 0.00000 -0.00001 0.00002 0.00001 2.06743 R18 2.07137 0.00003 0.00003 0.00002 0.00005 2.07142 R19 2.86280 0.00003 0.00003 -0.00004 -0.00001 2.86279 R20 2.06485 0.00003 0.00002 0.00003 0.00005 2.06490 R21 2.53007 0.00007 -0.00001 0.00009 0.00009 2.53015 R22 2.05333 -0.00001 -0.00001 -0.00001 -0.00001 2.05331 R23 2.86268 0.00005 0.00002 0.00004 0.00006 2.86274 R24 2.05338 -0.00002 -0.00001 -0.00005 -0.00006 2.05333 R25 2.06477 0.00004 0.00002 0.00009 0.00011 2.06488 A1 1.91647 0.00000 0.00002 -0.00001 0.00001 1.91648 A2 2.24898 0.00000 -0.00001 -0.00001 -0.00001 2.24896 A3 2.11770 0.00000 -0.00002 0.00002 0.00000 2.11769 A4 1.82385 0.00001 -0.00004 0.00004 0.00001 1.82386 A5 1.87961 0.00000 0.00006 -0.00003 0.00003 1.87964 A6 1.97566 -0.00001 -0.00009 -0.00009 -0.00018 1.97548 A7 1.96745 0.00000 0.00012 -0.00003 0.00009 1.96754 A8 1.91490 -0.00001 -0.00005 0.00005 0.00000 1.91490 A9 1.90256 0.00001 0.00000 0.00005 0.00006 1.90261 A10 1.82375 0.00001 0.00001 0.00005 0.00006 1.82381 A11 1.96708 0.00000 0.00009 0.00016 0.00025 1.96733 A12 1.91495 0.00002 0.00003 0.00001 0.00005 1.91500 A13 1.87956 0.00000 0.00000 -0.00003 -0.00003 1.87953 A14 1.97567 -0.00003 -0.00018 -0.00001 -0.00019 1.97548 A15 1.90297 -0.00001 0.00005 -0.00016 -0.00012 1.90286 A16 1.91664 -0.00002 0.00000 -0.00008 -0.00008 1.91656 A17 2.24876 0.00002 -0.00003 0.00010 0.00008 2.24884 A18 2.11775 0.00000 0.00001 -0.00002 0.00000 2.11774 A19 1.94404 0.00000 0.00001 0.00000 0.00001 1.94405 A20 1.91126 0.00001 0.00000 0.00005 0.00004 1.91130 A21 1.94270 -0.00001 -0.00011 -0.00017 -0.00028 1.94242 A22 1.93421 0.00000 0.00011 0.00004 0.00016 1.93437 A23 1.91781 0.00000 0.00004 -0.00009 -0.00004 1.91777 A24 1.89715 -0.00001 -0.00010 0.00021 0.00011 1.89727 A25 1.85970 0.00000 0.00006 -0.00004 0.00002 1.85972 A26 1.91124 0.00002 0.00004 0.00004 0.00008 1.91132 A27 1.93436 -0.00001 0.00009 -0.00005 0.00003 1.93439 A28 1.94249 -0.00001 -0.00010 -0.00001 -0.00011 1.94238 A29 1.89736 -0.00001 -0.00003 0.00008 0.00004 1.89740 A30 1.91779 0.00000 -0.00004 -0.00005 -0.00009 1.91770 A31 1.85960 0.00001 0.00004 0.00001 0.00004 1.85965 A32 1.89983 -0.00006 -0.00016 -0.00026 -0.00043 1.89941 A33 1.85827 0.00001 0.00010 -0.00004 0.00006 1.85834 A34 1.91421 0.00002 0.00002 0.00005 0.00007 1.91428 A35 1.87908 0.00002 0.00000 0.00009 0.00009 1.87916 A36 1.93533 0.00001 0.00003 -0.00002 0.00001 1.93535 A37 1.97422 0.00000 0.00001 0.00017 0.00017 1.97440 A38 1.99787 0.00000 0.00003 0.00005 0.00008 1.99795 A39 2.11931 0.00002 -0.00004 0.00013 0.00009 2.11940 A40 2.16590 -0.00002 0.00000 -0.00017 -0.00017 2.16573 A41 1.99797 -0.00001 0.00002 -0.00002 0.00000 1.99797 A42 2.16577 -0.00001 0.00001 -0.00010 -0.00009 2.16568 A43 2.11934 0.00002 -0.00004 0.00012 0.00009 2.11943 A44 1.89968 -0.00004 -0.00023 -0.00008 -0.00031 1.89937 A45 1.85854 0.00002 0.00014 -0.00017 -0.00003 1.85851 A46 1.91414 0.00001 0.00004 0.00016 0.00020 1.91434 A47 1.87865 0.00002 0.00005 0.00027 0.00031 1.87896 A48 1.93539 0.00000 0.00001 -0.00010 -0.00009 1.93530 A49 1.97455 -0.00001 -0.00001 -0.00009 -0.00010 1.97445 D1 -0.00375 0.00000 -0.00049 0.00100 0.00051 -0.00324 D2 -2.09971 -0.00001 -0.00063 0.00103 0.00040 -2.09932 D3 2.07904 -0.00001 -0.00062 0.00104 0.00042 2.07946 D4 -3.13551 0.00002 0.00005 0.00086 0.00091 -3.13460 D5 1.05171 0.00001 -0.00010 0.00089 0.00079 1.05250 D6 -1.05272 0.00001 -0.00009 0.00090 0.00081 -1.05190 D7 0.00530 0.00001 0.00061 -0.00090 -0.00029 0.00501 D8 3.13793 -0.00001 0.00012 -0.00078 -0.00065 3.13728 D9 0.00101 0.00000 0.00020 -0.00072 -0.00052 0.00049 D10 -2.03476 -0.00001 0.00015 -0.00079 -0.00064 -2.03540 D11 2.12434 -0.00002 0.00001 -0.00070 -0.00069 2.12365 D12 2.03707 0.00000 0.00031 -0.00074 -0.00044 2.03664 D13 0.00130 -0.00001 0.00026 -0.00081 -0.00056 0.00075 D14 -2.12278 -0.00001 0.00012 -0.00072 -0.00061 -2.12339 D15 -2.12234 0.00001 0.00035 -0.00066 -0.00031 -2.12265 D16 2.12507 0.00000 0.00030 -0.00073 -0.00043 2.12465 D17 0.00099 -0.00001 0.00016 -0.00064 -0.00048 0.00051 D18 -0.97970 0.00001 0.00011 0.00037 0.00048 -0.97922 D19 -3.00086 0.00001 0.00013 0.00043 0.00056 -3.00030 D20 1.14051 -0.00001 0.00005 0.00022 0.00027 1.14078 D21 1.04995 0.00001 -0.00003 0.00041 0.00038 1.05033 D22 -0.97121 0.00001 0.00000 0.00046 0.00046 -0.97076 D23 -3.11302 -0.00001 -0.00009 0.00025 0.00017 -3.11286 D24 -3.07105 0.00001 0.00009 0.00043 0.00052 -3.07052 D25 1.19097 0.00001 0.00011 0.00049 0.00060 1.19157 D26 -0.95084 -0.00001 0.00003 0.00028 0.00031 -0.95053 D27 0.00202 0.00001 0.00015 0.00024 0.00038 0.00240 D28 3.13373 -0.00001 -0.00049 0.00046 -0.00002 3.13371 D29 2.09748 0.00002 0.00025 0.00043 0.00068 2.09816 D30 -1.05399 0.00000 -0.00038 0.00066 0.00028 -1.05372 D31 -2.08078 -0.00001 0.00019 0.00020 0.00039 -2.08039 D32 1.05093 -0.00002 -0.00044 0.00042 -0.00001 1.05092 D33 -1.05102 -0.00001 -0.00023 0.00034 0.00011 -1.05091 D34 0.96971 0.00000 -0.00022 0.00052 0.00031 0.97002 D35 3.11204 0.00001 -0.00012 0.00041 0.00029 3.11232 D36 0.97855 -0.00001 -0.00031 0.00040 0.00009 0.97864 D37 2.99927 0.00001 -0.00029 0.00059 0.00029 2.99956 D38 -1.14158 0.00001 -0.00020 0.00047 0.00027 -1.14131 D39 3.07013 -0.00003 -0.00039 0.00024 -0.00015 3.06998 D40 -1.19233 -0.00001 -0.00038 0.00042 0.00005 -1.19228 D41 0.95000 -0.00001 -0.00028 0.00031 0.00002 0.95002 D42 -0.00461 -0.00001 -0.00047 0.00041 -0.00006 -0.00467 D43 -3.13719 0.00000 0.00010 0.00020 0.00030 -3.13689 D44 0.00096 0.00000 0.00002 -0.00048 -0.00046 0.00050 D45 2.09409 0.00000 0.00006 -0.00040 -0.00034 2.09375 D46 -2.12291 0.00000 0.00010 -0.00043 -0.00033 -2.12325 D47 2.12501 0.00001 0.00000 -0.00067 -0.00067 2.12434 D48 -2.06505 0.00000 0.00004 -0.00059 -0.00054 -2.06559 D49 0.00114 0.00000 0.00008 -0.00062 -0.00054 0.00060 D50 -2.09183 0.00000 0.00007 -0.00080 -0.00073 -2.09256 D51 0.00130 0.00000 0.00012 -0.00072 -0.00060 0.00070 D52 2.06748 0.00000 0.00015 -0.00075 -0.00060 2.06689 D53 1.04752 0.00002 0.00012 0.00041 0.00052 1.04804 D54 -0.96021 0.00001 0.00005 0.00050 0.00055 -0.95966 D55 -3.12856 0.00001 0.00003 0.00049 0.00052 -3.12804 D56 -1.09143 0.00003 0.00023 0.00064 0.00087 -1.09056 D57 -3.09916 0.00001 0.00016 0.00073 0.00090 -3.09826 D58 1.01569 0.00001 0.00014 0.00073 0.00086 1.01655 D59 -3.12033 0.00002 0.00019 0.00062 0.00081 -3.11952 D60 1.15513 0.00001 0.00013 0.00071 0.00084 1.15597 D61 -1.01321 0.00001 0.00010 0.00070 0.00080 -1.01241 D62 -1.04889 -0.00001 -0.00011 0.00032 0.00021 -1.04868 D63 0.95883 -0.00001 -0.00007 0.00019 0.00011 0.95894 D64 3.12702 0.00000 -0.00005 0.00044 0.00039 3.12741 D65 3.11865 -0.00001 -0.00022 0.00032 0.00010 3.11875 D66 -1.15681 -0.00001 -0.00018 0.00018 0.00000 -1.15681 D67 1.01137 0.00000 -0.00016 0.00044 0.00028 1.01165 D68 1.08976 -0.00001 -0.00023 0.00030 0.00007 1.08983 D69 3.09749 -0.00001 -0.00019 0.00016 -0.00003 3.09746 D70 -1.01751 0.00000 -0.00017 0.00042 0.00025 -1.01726 D71 1.02271 -0.00003 -0.00012 -0.00008 -0.00020 1.02251 D72 -2.13407 -0.00003 -0.00021 -0.00018 -0.00038 -2.13445 D73 -1.01237 0.00003 0.00001 0.00020 0.00022 -1.01215 D74 2.11404 0.00002 -0.00007 0.00010 0.00004 2.11408 D75 3.12633 0.00001 -0.00002 0.00005 0.00003 3.12636 D76 -0.03045 0.00000 -0.00011 -0.00005 -0.00015 -0.03060 D77 0.00014 0.00000 0.00009 -0.00012 -0.00004 0.00010 D78 3.12602 -0.00001 -0.00014 -0.00012 -0.00026 3.12576 D79 -3.12581 0.00001 0.00017 -0.00002 0.00015 -3.12566 D80 0.00008 0.00000 -0.00005 -0.00002 -0.00007 0.00000 D81 -1.02239 0.00000 0.00007 -0.00014 -0.00007 -1.02245 D82 1.01243 -0.00003 -0.00011 -0.00018 -0.00028 1.01215 D83 -3.12628 -0.00002 -0.00007 -0.00017 -0.00024 -3.12652 D84 2.13445 0.00002 0.00029 -0.00013 0.00015 2.13461 D85 -2.11391 -0.00001 0.00011 -0.00018 -0.00007 -2.11398 D86 0.03056 0.00000 0.00015 -0.00017 -0.00002 0.03054 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.064888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450474 1.155529 -0.155951 2 6 0 0.133095 0.784409 -0.818712 3 6 0 0.136245 -0.755142 -0.847463 4 6 0 1.454894 -1.145299 -0.198263 5 8 0 2.153875 -0.000101 0.176002 6 1 0 0.128444 1.226060 -1.820017 7 1 0 0.134079 -1.158908 -1.864658 8 8 0 1.895903 -2.239503 0.008091 9 8 0 1.887562 2.243018 0.090216 10 6 0 -1.048746 -0.807556 1.393406 11 6 0 -1.051291 0.747407 1.422793 12 6 0 -1.116579 1.294326 -0.031710 13 6 0 -2.327228 0.676947 -0.701160 14 6 0 -2.324611 -0.661708 -0.726562 15 6 0 -1.111609 -1.299325 -0.080819 16 1 0 -1.914749 1.124636 1.978722 17 1 0 -0.160066 1.137394 1.927935 18 1 0 -0.156538 -1.213481 1.884025 19 1 0 -1.911322 -1.208309 1.934037 20 1 0 -3.126045 1.292154 -1.106181 21 1 0 -3.121079 -1.264179 -1.154707 22 1 0 -1.124787 -2.390955 -0.127083 23 1 0 -1.133987 2.386872 -0.036686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520681 0.000000 3 C 2.419927 1.539822 0.000000 4 C 2.301221 2.419893 1.520697 0.000000 5 O 1.393000 2.385051 2.385037 1.392884 0.000000 6 H 2.126464 1.094390 2.207053 3.164317 3.096763 7 H 3.163731 2.206917 1.094403 2.126408 3.096241 8 O 3.428055 3.596545 2.455951 1.197645 2.260456 9 O 1.197613 2.455982 3.596570 3.427990 2.260501 10 C 3.535578 2.970617 2.535438 2.985916 3.520062 11 C 2.986272 2.535445 2.970178 3.534278 3.519424 12 C 2.573803 1.562393 2.536797 3.548518 3.523430 13 C 3.846729 2.465472 2.853240 4.228230 4.616069 14 C 4.228382 2.853079 2.465595 3.846767 4.616187 15 C 3.549115 2.536871 1.562375 2.573801 3.523822 16 H 3.985287 3.483541 3.965787 4.609378 4.590048 17 H 2.633771 2.784710 3.372287 3.512762 3.117288 18 H 3.515139 3.373461 2.785107 2.633872 3.118916 19 H 4.610581 3.965878 3.483480 3.985233 4.590891 20 H 4.676123 3.310957 3.860167 5.267873 5.584933 21 H 5.267979 3.859955 3.311145 4.676371 5.585143 22 H 4.382962 3.484760 2.187472 2.865568 4.069112 23 H 2.865286 2.187452 3.484694 4.382310 4.068527 6 7 8 9 10 6 H 0.000000 7 H 2.385393 0.000000 8 O 4.298374 2.789068 0.000000 9 O 2.788851 4.297597 4.483280 0.000000 10 C 3.980887 3.483892 3.555351 4.430148 0.000000 11 C 3.483777 3.980763 4.428201 3.556609 1.555244 12 C 2.180088 3.307900 4.643767 3.152736 2.540367 13 C 2.753850 3.283614 5.181076 4.565447 2.868009 14 C 3.282802 2.754565 4.565292 5.181405 2.478581 15 C 3.307584 2.180261 3.152295 4.644617 1.555354 16 H 4.314550 4.917707 5.451778 4.390308 2.196799 17 H 3.760085 4.443341 4.395024 2.965197 2.204156 18 H 4.444379 3.760327 2.963842 4.398122 1.096138 19 H 4.917288 4.314648 4.389486 5.453701 1.094039 20 H 3.332511 4.148662 6.239724 5.241351 3.869352 21 H 4.147690 3.333342 5.241513 6.239932 3.316014 22 H 4.185620 2.474238 3.027504 5.531290 2.196547 23 H 2.474163 4.185932 5.530422 3.027632 3.500971 11 12 13 14 15 11 C 0.000000 12 C 1.555301 0.000000 13 C 2.478741 1.514923 0.000000 14 C 2.868218 2.401714 1.338898 0.000000 15 C 2.540394 2.594120 2.401708 1.514897 0.000000 16 H 1.094038 2.169725 2.748151 3.267656 3.280599 17 H 1.096147 2.186264 3.438131 3.868898 3.298200 18 H 2.204178 3.298608 3.868953 3.438046 2.186353 19 H 2.196782 3.280085 3.266716 2.747429 2.169670 20 H 3.316182 2.278694 1.086567 2.145689 3.438761 21 H 3.869627 3.438763 2.145664 1.086573 2.278693 22 H 3.500976 3.686524 3.344765 2.188435 1.092690 23 H 2.196534 1.092695 2.188422 3.344750 3.686528 16 17 18 19 20 16 H 0.000000 17 H 1.755465 0.000000 18 H 2.926955 2.351287 0.000000 19 H 2.333376 2.927330 1.755504 0.000000 20 H 3.318422 4.245802 4.902806 4.119562 0.000000 21 H 4.120685 4.902839 4.245582 3.317675 2.556799 22 H 4.173468 4.195596 2.523590 2.503098 4.304527 23 H 2.502938 2.523777 4.196079 4.172928 2.512075 21 22 23 21 H 0.000000 22 H 2.512134 0.000000 23 H 4.304495 4.778691 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 1.448516 1.150325 -0.183775 2 6 0 0.124122 0.770214 -0.827177 3 6 0 0.123666 -0.769607 -0.827732 4 6 0 1.447553 -1.150896 -0.183946 5 8 0 2.152524 -0.000676 0.162661 6 1 0 0.110949 1.193470 -1.836321 7 1 0 0.110997 -1.191923 -1.837290 8 8 0 1.888125 -2.242167 0.038264 9 8 0 1.890268 2.241113 0.038288 10 6 0 -1.040172 -0.778216 1.424789 11 6 0 -1.039070 0.777027 1.425692 12 6 0 -1.116939 1.297376 -0.037911 13 6 0 -2.335205 0.670677 -0.684493 14 6 0 -2.335727 -0.668221 -0.685377 15 6 0 -1.118051 -1.296744 -0.039516 16 1 0 -1.896409 1.166389 1.982727 17 1 0 -0.142262 1.174111 1.915179 18 1 0 -0.144240 -1.177175 1.914336 19 1 0 -1.898457 -1.166985 1.980780 20 1 0 -3.136486 1.280232 -1.093175 21 1 0 -3.137516 -1.276566 -1.094882 22 1 0 -1.134030 -2.389004 -0.065637 23 1 0 -1.132027 2.389685 -0.062748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702628 0.9073848 0.6735780 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 832.4254971173 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=274985880. SCF Done: E(RB3LYP) = -612.755785465 A.U. after 8 cycles Convg = 0.3141D-08 -V/T = 2.0091 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 -0.000007264 -0.000011184 -0.000016133 2 6 0.000000870 -0.000002062 0.000010784 3 6 0.000018086 0.000019199 -0.000008645 4 6 -0.000021679 -0.000057700 -0.000012289 5 8 0.000028047 0.000030397 0.000023138 6 1 0.000010003 -0.000003834 -0.000007953 7 1 -0.000006493 -0.000006872 -0.000000910 8 8 -0.000000645 0.000022587 -0.000005777 9 8 0.000000897 0.000004634 0.000003989 10 6 -0.000005338 -0.000022697 -0.000020288 11 6 -0.000000979 0.000016696 -0.000006024 12 6 -0.000002681 0.000001310 0.000003790 13 6 -0.000002847 0.000011337 0.000006828 14 6 -0.000014973 -0.000006720 -0.000014345 15 6 0.000006783 0.000007392 0.000032656 16 1 -0.000000283 -0.000000116 -0.000003559 17 1 0.000003153 -0.000002289 0.000004565 18 1 0.000005972 0.000002188 0.000003807 19 1 0.000004395 0.000000083 0.000001714 20 1 -0.000004442 -0.000006822 0.000000467 21 1 -0.000001139 0.000005323 0.000003529 22 1 -0.000005065 -0.000004434 -0.000001291 23 1 -0.000004375 0.000003585 0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057700 RMS 0.000013085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037454 RMS 0.000005173 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.57D-07 DEPred=-2.06D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.34D-03 DXMaxT set to 6.66D-01 ITU= 0 1 0 1 0 0 1 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00316 0.00610 0.00762 0.01294 0.01853 Eigenvalues --- 0.02002 0.02070 0.02143 0.02914 0.03277 Eigenvalues --- 0.03674 0.03871 0.04214 0.04333 0.04757 Eigenvalues --- 0.04898 0.05006 0.05125 0.05367 0.05540 Eigenvalues --- 0.05717 0.06542 0.07698 0.07821 0.07883 Eigenvalues --- 0.08325 0.08528 0.09285 0.09865 0.10998 Eigenvalues --- 0.12581 0.15600 0.15982 0.16101 0.18246 Eigenvalues --- 0.19534 0.21798 0.24419 0.24718 0.24927 Eigenvalues --- 0.25313 0.26584 0.27396 0.29563 0.30471 Eigenvalues --- 0.30510 0.32352 0.34070 0.34124 0.34235 Eigenvalues --- 0.34314 0.34421 0.34796 0.34839 0.34991 Eigenvalues --- 0.35140 0.35155 0.35236 0.42153 0.44288 Eigenvalues --- 0.50470 1.04832 1.05237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21355 -0.20135 -0.00557 -0.00465 -0.00197 Iteration 1 RMS(Cart)= 0.00023699 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87367 0.00000 -0.00003 0.00001 -0.00002 2.87365 R2 2.63239 0.00000 0.00000 0.00001 0.00000 2.63239 R3 2.26316 0.00001 0.00001 0.00000 0.00001 2.26317 R4 2.90984 0.00000 -0.00002 -0.00002 -0.00003 2.90981 R5 2.06810 0.00001 0.00001 0.00002 0.00002 2.06812 R6 2.95250 0.00001 0.00008 -0.00004 0.00004 2.95253 R7 2.87370 0.00000 -0.00003 0.00001 -0.00001 2.87369 R8 2.06812 0.00000 0.00001 0.00000 0.00001 2.06813 R9 2.95246 0.00001 -0.00001 0.00009 0.00008 2.95254 R10 2.63217 0.00004 0.00004 0.00008 0.00012 2.63229 R11 2.26322 -0.00002 0.00000 -0.00002 -0.00003 2.26319 R12 2.93898 0.00001 0.00001 0.00005 0.00006 2.93904 R13 2.93919 -0.00002 -0.00005 -0.00004 -0.00009 2.93911 R14 2.07140 0.00001 0.00001 0.00001 0.00002 2.07142 R15 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06743 R16 2.93909 -0.00001 -0.00003 0.00000 -0.00003 2.93906 R17 2.06743 0.00000 0.00000 -0.00001 0.00000 2.06743 R18 2.07142 0.00000 0.00001 0.00000 0.00001 2.07143 R19 2.86279 0.00001 -0.00001 0.00001 0.00000 2.86279 R20 2.06490 0.00000 0.00001 0.00000 0.00001 2.06491 R21 2.53015 0.00000 0.00002 -0.00001 0.00001 2.53016 R22 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R23 2.86274 0.00002 0.00001 0.00004 0.00005 2.86279 R24 2.05333 0.00000 -0.00001 0.00000 -0.00001 2.05331 R25 2.06488 0.00000 0.00002 0.00000 0.00002 2.06491 A1 1.91648 0.00001 0.00000 0.00004 0.00004 1.91652 A2 2.24896 0.00000 0.00000 -0.00002 -0.00002 2.24895 A3 2.11769 0.00000 0.00000 -0.00002 -0.00002 2.11767 A4 1.82386 0.00000 0.00001 -0.00001 0.00000 1.82386 A5 1.87964 0.00000 0.00001 -0.00004 -0.00003 1.87960 A6 1.97548 0.00000 -0.00004 0.00002 -0.00002 1.97546 A7 1.96754 0.00000 0.00002 -0.00009 -0.00007 1.96747 A8 1.91490 0.00000 0.00001 0.00003 0.00004 1.91494 A9 1.90261 0.00000 0.00000 0.00008 0.00008 1.90269 A10 1.82381 0.00000 0.00001 0.00002 0.00003 1.82384 A11 1.96733 0.00000 0.00006 0.00002 0.00007 1.96740 A12 1.91500 0.00000 0.00000 -0.00004 -0.00003 1.91497 A13 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A14 1.97548 0.00000 -0.00002 0.00001 -0.00001 1.97547 A15 1.90286 0.00000 -0.00004 -0.00002 -0.00006 1.90279 A16 1.91656 0.00000 -0.00002 0.00000 -0.00002 1.91654 A17 2.24884 0.00001 0.00002 0.00003 0.00005 2.24889 A18 2.11774 -0.00001 0.00000 -0.00003 -0.00004 2.11771 A19 1.94405 -0.00001 0.00000 -0.00004 -0.00005 1.94401 A20 1.91130 0.00000 0.00001 0.00000 0.00000 1.91131 A21 1.94242 0.00000 -0.00004 -0.00001 -0.00005 1.94237 A22 1.93437 0.00000 0.00002 -0.00002 0.00001 1.93437 A23 1.91777 0.00000 -0.00001 0.00003 0.00002 1.91778 A24 1.89727 0.00000 0.00003 0.00002 0.00004 1.89731 A25 1.85972 0.00000 0.00000 -0.00001 -0.00002 1.85970 A26 1.91132 0.00000 0.00001 -0.00001 0.00000 1.91132 A27 1.93439 0.00000 0.00000 0.00000 -0.00001 1.93438 A28 1.94238 0.00000 0.00000 -0.00002 -0.00003 1.94236 A29 1.89740 0.00000 0.00001 -0.00004 -0.00003 1.89737 A30 1.91770 0.00000 -0.00002 0.00007 0.00005 1.91775 A31 1.85965 0.00000 0.00000 0.00001 0.00001 1.85966 A32 1.89941 0.00000 -0.00007 0.00002 -0.00005 1.89935 A33 1.85834 0.00001 0.00000 0.00007 0.00007 1.85841 A34 1.91428 0.00000 0.00001 0.00005 0.00005 1.91434 A35 1.87916 0.00000 0.00003 -0.00007 -0.00005 1.87912 A36 1.93535 0.00000 0.00000 -0.00001 -0.00002 1.93533 A37 1.97440 0.00000 0.00004 -0.00005 -0.00001 1.97439 A38 1.99795 0.00000 0.00001 0.00000 0.00001 1.99795 A39 2.11940 0.00001 0.00003 0.00004 0.00007 2.11947 A40 2.16573 -0.00001 -0.00004 -0.00004 -0.00008 2.16565 A41 1.99797 0.00000 -0.00001 0.00000 -0.00001 1.99796 A42 2.16568 0.00000 -0.00002 -0.00002 -0.00004 2.16564 A43 2.11943 0.00001 0.00003 0.00002 0.00005 2.11947 A44 1.89937 0.00000 -0.00005 0.00001 -0.00003 1.89933 A45 1.85851 0.00000 -0.00002 -0.00001 -0.00003 1.85848 A46 1.91434 0.00000 0.00004 -0.00001 0.00003 1.91437 A47 1.87896 0.00000 0.00008 0.00000 0.00008 1.87904 A48 1.93530 0.00000 -0.00003 0.00003 0.00001 1.93531 A49 1.97445 0.00000 -0.00002 -0.00003 -0.00005 1.97441 D1 -0.00324 0.00000 0.00014 0.00004 0.00018 -0.00306 D2 -2.09932 0.00000 0.00011 0.00017 0.00028 -2.09904 D3 2.07946 0.00000 0.00013 0.00009 0.00022 2.07968 D4 -3.13460 0.00000 0.00022 0.00007 0.00028 -3.13432 D5 1.05250 0.00000 0.00019 0.00019 0.00038 1.05289 D6 -1.05190 0.00000 0.00021 0.00011 0.00032 -1.05158 D7 0.00501 0.00000 -0.00009 0.00010 0.00002 0.00503 D8 3.13728 0.00000 -0.00016 0.00008 -0.00008 3.13720 D9 0.00049 0.00000 -0.00013 -0.00016 -0.00029 0.00020 D10 -2.03540 0.00000 -0.00017 -0.00019 -0.00036 -2.03576 D11 2.12365 0.00000 -0.00015 -0.00015 -0.00030 2.12334 D12 2.03664 0.00000 -0.00011 -0.00025 -0.00036 2.03627 D13 0.00075 -0.00001 -0.00015 -0.00028 -0.00043 0.00031 D14 -2.12339 -0.00001 -0.00013 -0.00025 -0.00038 -2.12377 D15 -2.12265 0.00000 -0.00010 -0.00019 -0.00028 -2.12293 D16 2.12465 0.00000 -0.00013 -0.00022 -0.00035 2.12429 D17 0.00051 0.00000 -0.00012 -0.00018 -0.00030 0.00021 D18 -0.97922 0.00000 0.00009 0.00008 0.00017 -0.97904 D19 -3.00030 0.00000 0.00010 0.00012 0.00022 -3.00009 D20 1.14078 0.00000 0.00005 0.00011 0.00015 1.14094 D21 1.05033 0.00000 0.00008 0.00010 0.00019 1.05052 D22 -0.97076 0.00000 0.00009 0.00014 0.00023 -0.97053 D23 -3.11286 0.00000 0.00004 0.00013 0.00017 -3.11269 D24 -3.07052 0.00000 0.00011 0.00007 0.00018 -3.07035 D25 1.19157 0.00000 0.00011 0.00011 0.00022 1.19179 D26 -0.95053 0.00000 0.00006 0.00009 0.00016 -0.95037 D27 0.00240 0.00000 0.00009 0.00023 0.00031 0.00272 D28 3.13371 0.00000 0.00007 0.00021 0.00028 3.13399 D29 2.09816 0.00000 0.00016 0.00026 0.00042 2.09858 D30 -1.05372 0.00000 0.00014 0.00024 0.00038 -1.05333 D31 -2.08039 0.00000 0.00009 0.00025 0.00034 -2.08005 D32 1.05092 0.00000 0.00007 0.00024 0.00031 1.05123 D33 -1.05091 0.00000 0.00004 0.00010 0.00014 -1.05076 D34 0.97002 0.00000 0.00009 0.00011 0.00020 0.97022 D35 3.11232 0.00000 0.00008 0.00006 0.00014 3.11246 D36 0.97864 0.00000 0.00004 0.00011 0.00015 0.97879 D37 2.99956 0.00000 0.00009 0.00011 0.00021 2.99977 D38 -1.14131 0.00000 0.00008 0.00007 0.00015 -1.14117 D39 3.06998 0.00000 0.00000 0.00012 0.00012 3.07010 D40 -1.19228 0.00000 0.00005 0.00012 0.00018 -1.19211 D41 0.95002 0.00000 0.00004 0.00008 0.00011 0.95014 D42 -0.00467 0.00000 0.00000 -0.00021 -0.00021 -0.00489 D43 -3.13689 0.00000 0.00002 -0.00020 -0.00018 -3.13707 D44 0.00050 0.00000 -0.00011 -0.00020 -0.00031 0.00019 D45 2.09375 0.00000 -0.00009 -0.00026 -0.00035 2.09340 D46 -2.12325 0.00000 -0.00009 -0.00026 -0.00035 -2.12359 D47 2.12434 0.00000 -0.00014 -0.00017 -0.00032 2.12402 D48 -2.06559 0.00000 -0.00013 -0.00023 -0.00036 -2.06595 D49 0.00060 0.00000 -0.00013 -0.00024 -0.00036 0.00024 D50 -2.09256 0.00000 -0.00016 -0.00021 -0.00036 -2.09292 D51 0.00070 0.00000 -0.00014 -0.00027 -0.00041 0.00029 D52 2.06689 0.00000 -0.00014 -0.00027 -0.00041 2.06648 D53 1.04804 0.00000 0.00011 0.00012 0.00022 1.04826 D54 -0.95966 0.00000 0.00012 0.00011 0.00023 -0.95943 D55 -3.12804 0.00000 0.00011 0.00013 0.00024 -3.12780 D56 -1.09056 0.00000 0.00016 0.00011 0.00027 -1.09029 D57 -3.09826 0.00000 0.00017 0.00011 0.00029 -3.09798 D58 1.01655 0.00000 0.00016 0.00013 0.00029 1.01684 D59 -3.11952 0.00000 0.00016 0.00010 0.00026 -3.11926 D60 1.15597 0.00000 0.00017 0.00010 0.00027 1.15624 D61 -1.01241 0.00000 0.00016 0.00012 0.00028 -1.01213 D62 -1.04868 0.00000 0.00006 0.00012 0.00018 -1.04850 D63 0.95894 0.00000 0.00004 0.00018 0.00021 0.95916 D64 3.12741 0.00000 0.00010 0.00006 0.00016 3.12757 D65 3.11875 0.00000 0.00005 0.00016 0.00021 3.11895 D66 -1.15681 0.00000 0.00002 0.00022 0.00024 -1.15657 D67 1.01165 0.00000 0.00009 0.00010 0.00019 1.01184 D68 1.08983 0.00000 0.00005 0.00014 0.00018 1.09001 D69 3.09746 0.00000 0.00002 0.00019 0.00021 3.09767 D70 -1.01726 0.00000 0.00009 0.00007 0.00016 -1.01710 D71 1.02251 0.00000 -0.00003 -0.00001 -0.00004 1.02247 D72 -2.13445 0.00000 -0.00002 -0.00011 -0.00014 -2.13459 D73 -1.01215 0.00000 0.00005 -0.00004 0.00001 -1.01214 D74 2.11408 0.00000 0.00005 -0.00014 -0.00009 2.11399 D75 3.12636 0.00000 0.00001 0.00006 0.00007 3.12643 D76 -0.03060 0.00000 0.00001 -0.00004 -0.00003 -0.03063 D77 0.00010 0.00000 -0.00001 -0.00004 -0.00006 0.00005 D78 3.12576 0.00000 0.00000 -0.00011 -0.00011 3.12565 D79 -3.12566 0.00000 -0.00001 0.00006 0.00004 -3.12562 D80 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D81 -1.02245 0.00000 -0.00003 0.00003 0.00000 -1.02245 D82 1.01215 0.00000 -0.00006 0.00004 -0.00002 1.01213 D83 -3.12652 0.00000 -0.00005 0.00006 0.00002 -3.12650 D84 2.13461 0.00000 -0.00003 0.00009 0.00005 2.13466 D85 -2.11398 0.00000 -0.00006 0.00010 0.00004 -2.11394 D86 0.03054 0.00000 -0.00006 0.00013 0.00007 0.03061 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.929255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 -DE/DX = 0.0 ! ! R2 R(1,5) 1.393 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5207 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,15) 1.5624 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1976 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5552 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5554 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0961 -DE/DX = 0.0 ! ! R15 R(10,19) 1.094 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5553 -DE/DX = 0.0 ! ! R17 R(11,16) 1.094 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5149 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0927 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3389 -DE/DX = 0.0 ! ! R22 R(13,20) 1.0866 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5149 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0866 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8064 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.8561 -DE/DX = 0.0 ! ! A3 A(5,1,9) 121.335 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.4995 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.6953 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.1867 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.7315 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.7157 -DE/DX = 0.0 ! ! A9 A(6,2,12) 109.0118 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.4966 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.7197 -DE/DX = 0.0 ! ! A12 A(2,3,15) 109.7214 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.6891 -DE/DX = 0.0 ! ! A14 A(4,3,15) 113.1867 -DE/DX = 0.0 ! ! A15 A(7,3,15) 109.0256 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8109 -DE/DX = 0.0 ! ! A17 A(3,4,8) 128.8488 -DE/DX = 0.0 ! ! A18 A(5,4,8) 121.3378 -DE/DX = 0.0 ! ! A19 A(1,5,4) 111.3859 -DE/DX = 0.0 ! ! A20 A(11,10,15) 109.5096 -DE/DX = 0.0 ! ! A21 A(11,10,18) 111.2926 -DE/DX = 0.0 ! ! A22 A(11,10,19) 110.831 -DE/DX = 0.0 ! ! A23 A(15,10,18) 109.88 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.7053 -DE/DX = 0.0 ! ! A25 A(18,10,19) 106.5539 -DE/DX = 0.0 ! ! A26 A(10,11,12) 109.5107 -DE/DX = 0.0 ! ! A27 A(10,11,16) 110.8324 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.2902 -DE/DX = 0.0 ! ! A29 A(12,11,16) 108.7132 -DE/DX = 0.0 ! ! A30 A(12,11,17) 109.8762 -DE/DX = 0.0 ! ! A31 A(16,11,17) 106.5498 -DE/DX = 0.0 ! ! A32 A(2,12,11) 108.8279 -DE/DX = 0.0 ! ! A33 A(2,12,13) 106.4749 -DE/DX = 0.0 ! ! A34 A(2,12,23) 109.6804 -DE/DX = 0.0 ! ! A35 A(11,12,13) 107.6681 -DE/DX = 0.0 ! ! A36 A(11,12,23) 110.8871 -DE/DX = 0.0 ! ! A37 A(13,12,23) 113.1246 -DE/DX = 0.0 ! ! A38 A(12,13,14) 114.4739 -DE/DX = 0.0 ! ! A39 A(12,13,20) 121.4325 -DE/DX = 0.0 ! ! A40 A(14,13,20) 124.0873 -DE/DX = 0.0 ! ! A41 A(13,14,15) 114.4752 -DE/DX = 0.0 ! ! A42 A(13,14,21) 124.0842 -DE/DX = 0.0 ! ! A43 A(15,14,21) 121.4341 -DE/DX = 0.0 ! ! A44 A(3,15,10) 108.8256 -DE/DX = 0.0 ! ! A45 A(3,15,14) 106.4847 -DE/DX = 0.0 ! ! A46 A(3,15,22) 109.6835 -DE/DX = 0.0 ! ! A47 A(10,15,14) 107.6566 -DE/DX = 0.0 ! ! A48 A(10,15,22) 110.8847 -DE/DX = 0.0 ! ! A49 A(14,15,22) 113.1279 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.1855 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -120.2819 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 119.1445 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.5995 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.3041 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -60.2695 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.287 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) 179.7528 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0279 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -116.6199 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 121.676 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 116.6907 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0429 -DE/DX = 0.0 ! ! D14 D(6,2,3,15) -121.6612 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -121.6189 -DE/DX = 0.0 ! ! D16 D(12,2,3,7) 121.7333 -DE/DX = 0.0 ! ! D17 D(12,2,3,15) 0.0292 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -56.105 -DE/DX = 0.0 ! ! D19 D(1,2,12,13) -171.9048 -DE/DX = 0.0 ! ! D20 D(1,2,12,23) 65.362 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) 60.1795 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) -55.6203 -DE/DX = 0.0 ! ! D23 D(3,2,12,23) -178.3536 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -175.928 -DE/DX = 0.0 ! ! D25 D(6,2,12,13) 68.2721 -DE/DX = 0.0 ! ! D26 D(6,2,12,23) -54.4611 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.1375 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 179.5483 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 120.2158 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -60.3734 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -119.1976 -DE/DX = 0.0 ! ! D32 D(15,3,4,8) 60.2132 -DE/DX = 0.0 ! ! D33 D(2,3,15,10) -60.2126 -DE/DX = 0.0 ! ! D34 D(2,3,15,14) 55.5778 -DE/DX = 0.0 ! ! D35 D(2,3,15,22) 178.3229 -DE/DX = 0.0 ! ! D36 D(4,3,15,10) 56.072 -DE/DX = 0.0 ! ! D37 D(4,3,15,14) 171.8624 -DE/DX = 0.0 ! ! D38 D(4,3,15,22) -65.3925 -DE/DX = 0.0 ! ! D39 D(7,3,15,10) 175.8969 -DE/DX = 0.0 ! ! D40 D(7,3,15,14) -68.3128 -DE/DX = 0.0 ! ! D41 D(7,3,15,22) 54.4324 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -0.2678 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) -179.7306 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0285 -DE/DX = 0.0 ! ! D45 D(15,10,11,16) 119.963 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) -121.653 -DE/DX = 0.0 ! ! D47 D(18,10,11,12) 121.7157 -DE/DX = 0.0 ! ! D48 D(18,10,11,16) -118.3498 -DE/DX = 0.0 ! ! D49 D(18,10,11,17) 0.0342 -DE/DX = 0.0 ! ! D50 D(19,10,11,12) -119.8947 -DE/DX = 0.0 ! ! D51 D(19,10,11,16) 0.0399 -DE/DX = 0.0 ! ! D52 D(19,10,11,17) 118.4238 -DE/DX = 0.0 ! ! D53 D(11,10,15,3) 60.0482 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -54.9847 -DE/DX = 0.0 ! ! D55 D(11,10,15,22) -179.2234 -DE/DX = 0.0 ! ! D56 D(18,10,15,3) -62.4844 -DE/DX = 0.0 ! ! D57 D(18,10,15,14) -177.5173 -DE/DX = 0.0 ! ! D58 D(18,10,15,22) 58.244 -DE/DX = 0.0 ! ! D59 D(19,10,15,3) -178.7352 -DE/DX = 0.0 ! ! D60 D(19,10,15,14) 66.2319 -DE/DX = 0.0 ! ! D61 D(19,10,15,22) -58.0068 -DE/DX = 0.0 ! ! D62 D(10,11,12,2) -60.0852 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 54.9434 -DE/DX = 0.0 ! ! D64 D(10,11,12,23) 179.1873 -DE/DX = 0.0 ! ! D65 D(16,11,12,2) 178.691 -DE/DX = 0.0 ! ! D66 D(16,11,12,13) -66.2804 -DE/DX = 0.0 ! ! D67 D(16,11,12,23) 57.9635 -DE/DX = 0.0 ! ! D68 D(17,11,12,2) 62.4428 -DE/DX = 0.0 ! ! D69 D(17,11,12,13) 177.4714 -DE/DX = 0.0 ! ! D70 D(17,11,12,23) -58.2847 -DE/DX = 0.0 ! ! D71 D(2,12,13,14) 58.5854 -DE/DX = 0.0 ! ! D72 D(2,12,13,20) -122.295 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -57.992 -DE/DX = 0.0 ! ! D74 D(11,12,13,20) 121.1276 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 179.1272 -DE/DX = 0.0 ! ! D76 D(23,12,13,20) -1.7532 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0059 -DE/DX = 0.0 ! ! D78 D(12,13,14,21) 179.093 -DE/DX = 0.0 ! ! D79 D(20,13,14,15) -179.087 -DE/DX = 0.0 ! ! D80 D(20,13,14,21) 0.0001 -DE/DX = 0.0 ! ! D81 D(13,14,15,3) -58.5821 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 57.9918 -DE/DX = 0.0 ! ! D83 D(13,14,15,22) -179.1364 -DE/DX = 0.0 ! ! D84 D(21,14,15,3) 122.3039 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -121.1221 -DE/DX = 0.0 ! ! D86 D(21,14,15,22) 1.7497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450474 1.155529 -0.155951 2 6 0 0.133095 0.784409 -0.818712 3 6 0 0.136245 -0.755142 -0.847463 4 6 0 1.454894 -1.145299 -0.198263 5 8 0 2.153875 -0.000101 0.176002 6 1 0 0.128444 1.226060 -1.820017 7 1 0 0.134079 -1.158908 -1.864658 8 8 0 1.895903 -2.239503 0.008091 9 8 0 1.887562 2.243018 0.090216 10 6 0 -1.048746 -0.807556 1.393406 11 6 0 -1.051291 0.747407 1.422793 12 6 0 -1.116579 1.294326 -0.031710 13 6 0 -2.327228 0.676947 -0.701160 14 6 0 -2.324611 -0.661708 -0.726562 15 6 0 -1.111609 -1.299325 -0.080819 16 1 0 -1.914749 1.124636 1.978722 17 1 0 -0.160066 1.137394 1.927935 18 1 0 -0.156538 -1.213481 1.884025 19 1 0 -1.911322 -1.208309 1.934037 20 1 0 -3.126045 1.292154 -1.106181 21 1 0 -3.121079 -1.264179 -1.154707 22 1 0 -1.124787 -2.390955 -0.127083 23 1 0 -1.133987 2.386872 -0.036686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520681 0.000000 3 C 2.419927 1.539822 0.000000 4 C 2.301221 2.419893 1.520697 0.000000 5 O 1.393000 2.385051 2.385037 1.392884 0.000000 6 H 2.126464 1.094390 2.207053 3.164317 3.096763 7 H 3.163731 2.206917 1.094403 2.126408 3.096241 8 O 3.428055 3.596545 2.455951 1.197645 2.260456 9 O 1.197613 2.455982 3.596570 3.427990 2.260501 10 C 3.535578 2.970617 2.535438 2.985916 3.520062 11 C 2.986272 2.535445 2.970178 3.534278 3.519424 12 C 2.573803 1.562393 2.536797 3.548518 3.523430 13 C 3.846729 2.465472 2.853240 4.228230 4.616069 14 C 4.228382 2.853079 2.465595 3.846767 4.616187 15 C 3.549115 2.536871 1.562375 2.573801 3.523822 16 H 3.985287 3.483541 3.965787 4.609378 4.590048 17 H 2.633771 2.784710 3.372287 3.512762 3.117288 18 H 3.515139 3.373461 2.785107 2.633872 3.118916 19 H 4.610581 3.965878 3.483480 3.985233 4.590891 20 H 4.676123 3.310957 3.860167 5.267873 5.584933 21 H 5.267979 3.859955 3.311145 4.676371 5.585143 22 H 4.382962 3.484760 2.187472 2.865568 4.069112 23 H 2.865286 2.187452 3.484694 4.382310 4.068527 6 7 8 9 10 6 H 0.000000 7 H 2.385393 0.000000 8 O 4.298374 2.789068 0.000000 9 O 2.788851 4.297597 4.483280 0.000000 10 C 3.980887 3.483892 3.555351 4.430148 0.000000 11 C 3.483777 3.980763 4.428201 3.556609 1.555244 12 C 2.180088 3.307900 4.643767 3.152736 2.540367 13 C 2.753850 3.283614 5.181076 4.565447 2.868009 14 C 3.282802 2.754565 4.565292 5.181405 2.478581 15 C 3.307584 2.180261 3.152295 4.644617 1.555354 16 H 4.314550 4.917707 5.451778 4.390308 2.196799 17 H 3.760085 4.443341 4.395024 2.965197 2.204156 18 H 4.444379 3.760327 2.963842 4.398122 1.096138 19 H 4.917288 4.314648 4.389486 5.453701 1.094039 20 H 3.332511 4.148662 6.239724 5.241351 3.869352 21 H 4.147690 3.333342 5.241513 6.239932 3.316014 22 H 4.185620 2.474238 3.027504 5.531290 2.196547 23 H 2.474163 4.185932 5.530422 3.027632 3.500971 11 12 13 14 15 11 C 0.000000 12 C 1.555301 0.000000 13 C 2.478741 1.514923 0.000000 14 C 2.868218 2.401714 1.338898 0.000000 15 C 2.540394 2.594120 2.401708 1.514897 0.000000 16 H 1.094038 2.169725 2.748151 3.267656 3.280599 17 H 1.096147 2.186264 3.438131 3.868898 3.298200 18 H 2.204178 3.298608 3.868953 3.438046 2.186353 19 H 2.196782 3.280085 3.266716 2.747429 2.169670 20 H 3.316182 2.278694 1.086567 2.145689 3.438761 21 H 3.869627 3.438763 2.145664 1.086573 2.278693 22 H 3.500976 3.686524 3.344765 2.188435 1.092690 23 H 2.196534 1.092695 2.188422 3.344750 3.686528 16 17 18 19 20 16 H 0.000000 17 H 1.755465 0.000000 18 H 2.926955 2.351287 0.000000 19 H 2.333376 2.927330 1.755504 0.000000 20 H 3.318422 4.245802 4.902806 4.119562 0.000000 21 H 4.120685 4.902839 4.245582 3.317675 2.556799 22 H 4.173468 4.195596 2.523590 2.503098 4.304527 23 H 2.502938 2.523777 4.196079 4.172928 2.512075 21 22 23 21 H 0.000000 22 H 2.512134 0.000000 23 H 4.304495 4.778691 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 1.448516 1.150325 -0.183775 2 6 0 0.124122 0.770214 -0.827177 3 6 0 0.123666 -0.769607 -0.827732 4 6 0 1.447553 -1.150896 -0.183946 5 8 0 2.152524 -0.000676 0.162661 6 1 0 0.110949 1.193470 -1.836321 7 1 0 0.110997 -1.191923 -1.837290 8 8 0 1.888125 -2.242167 0.038264 9 8 0 1.890268 2.241113 0.038288 10 6 0 -1.040172 -0.778216 1.424789 11 6 0 -1.039070 0.777027 1.425692 12 6 0 -1.116939 1.297376 -0.037911 13 6 0 -2.335205 0.670677 -0.684493 14 6 0 -2.335727 -0.668221 -0.685377 15 6 0 -1.118051 -1.296744 -0.039516 16 1 0 -1.896409 1.166389 1.982727 17 1 0 -0.142262 1.174111 1.915179 18 1 0 -0.144240 -1.177175 1.914336 19 1 0 -1.898457 -1.166985 1.980780 20 1 0 -3.136486 1.280232 -1.093175 21 1 0 -3.137516 -1.276566 -1.094882 22 1 0 -1.134030 -2.389004 -0.065637 23 1 0 -1.132027 2.389685 -0.062748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702628 0.9073848 0.6735780 ********************************************************************** 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 -- -19.22044 -19.16121 -19.16118 -10.33626 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21947 -10.21944 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13838 -1.07385 Alpha occ. eigenvalues -- -1.03467 -0.89385 -0.79622 -0.78103 -0.75889 Alpha occ. eigenvalues -- -0.68888 -0.63768 -0.63504 -0.60873 -0.56760 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46036 -0.43990 -0.43847 -0.42617 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37926 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32984 -0.32216 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00139 0.06852 0.09689 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14255 0.14454 Alpha virt. eigenvalues -- 0.15695 0.16545 0.17182 0.17864 0.18641 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21273 0.22504 0.24734 Alpha virt. eigenvalues -- 0.25032 0.27229 0.33493 0.33960 0.34177 Alpha virt. eigenvalues -- 0.36547 0.39370 0.41767 0.45278 0.47233 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53935 0.55502 0.57755 Alpha virt. eigenvalues -- 0.58035 0.59495 0.59960 0.61231 0.62183 Alpha virt. eigenvalues -- 0.62474 0.62549 0.63939 0.66104 0.67601 Alpha virt. eigenvalues -- 0.70108 0.70118 0.70216 0.74757 0.75651 Alpha virt. eigenvalues -- 0.77332 0.79172 0.80720 0.81535 0.82992 Alpha virt. eigenvalues -- 0.83153 0.83515 0.84013 0.85496 0.85846 Alpha virt. eigenvalues -- 0.85970 0.87641 0.89150 0.90612 0.94621 Alpha virt. eigenvalues -- 0.94730 0.97308 0.98022 1.00592 1.01369 Alpha virt. eigenvalues -- 1.02123 1.06461 1.07394 1.07650 1.11042 Alpha virt. eigenvalues -- 1.12723 1.17550 1.19631 1.22352 1.24054 Alpha virt. eigenvalues -- 1.28442 1.33084 1.36372 1.39461 1.39565 Alpha virt. eigenvalues -- 1.45518 1.48297 1.52911 1.56841 1.60441 Alpha virt. eigenvalues -- 1.60815 1.62710 1.66306 1.67765 1.68146 Alpha virt. eigenvalues -- 1.70416 1.71799 1.72577 1.72920 1.76189 Alpha virt. eigenvalues -- 1.76449 1.77684 1.78932 1.80591 1.84451 Alpha virt. eigenvalues -- 1.85315 1.86649 1.88106 1.89120 1.89881 Alpha virt. eigenvalues -- 1.95072 1.97356 1.98922 1.99853 2.00291 Alpha virt. eigenvalues -- 2.02219 2.04292 2.05550 2.05658 2.11062 Alpha virt. eigenvalues -- 2.14020 2.16960 2.20939 2.22365 2.24395 Alpha virt. eigenvalues -- 2.26604 2.31773 2.33408 2.34509 2.38656 Alpha virt. eigenvalues -- 2.41851 2.44116 2.44564 2.45642 2.49763 Alpha virt. eigenvalues -- 2.53176 2.58687 2.60772 2.61398 2.64844 Alpha virt. eigenvalues -- 2.65890 2.69561 2.71377 2.73223 2.73637 Alpha virt. eigenvalues -- 2.74196 2.80636 2.81070 2.84855 2.88762 Alpha virt. eigenvalues -- 2.95473 2.98661 3.00497 3.13795 3.22301 Alpha virt. eigenvalues -- 4.04335 4.11540 4.12405 4.23888 4.25436 Alpha virt. eigenvalues -- 4.34739 4.41116 4.43045 4.52481 4.59060 Alpha virt. eigenvalues -- 4.63934 4.87440 4.97906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.385669 0.281851 -0.040001 -0.015400 0.208900 -0.028602 2 C 0.281851 5.427677 0.242125 -0.039993 -0.091151 0.356988 3 C -0.040001 0.242125 5.427704 0.281873 -0.091168 -0.028805 4 C -0.015400 -0.039993 0.281873 4.385643 0.208990 0.003706 5 O 0.208900 -0.091151 -0.091168 0.208990 8.336535 0.001873 6 H -0.028602 0.356988 -0.028805 0.003706 0.001873 0.539909 7 H 0.003705 -0.028819 0.356979 -0.028598 0.001872 -0.006647 8 O -0.000010 0.003332 -0.075071 0.598751 -0.064897 -0.000037 9 O 0.598837 -0.075043 0.003333 -0.000012 -0.064894 -0.000880 10 C 0.001737 -0.022895 -0.039347 -0.006731 0.000997 0.000050 11 C -0.006732 -0.039351 -0.022896 0.001740 0.001003 0.004896 12 C -0.024653 0.341996 -0.036460 0.000224 0.000158 -0.024741 13 C 0.003905 -0.038518 -0.027350 0.000899 -0.000119 -0.003668 14 C 0.000899 -0.027332 -0.038508 0.003903 -0.000119 0.000372 15 C 0.000232 -0.036461 0.341972 -0.024678 0.000168 0.002396 16 H 0.000107 0.005468 0.000128 -0.000042 0.000015 -0.000150 17 H 0.009804 -0.010563 0.001813 -0.000545 -0.000532 0.000081 18 H -0.000544 0.001809 -0.010559 0.009802 -0.000536 -0.000015 19 H -0.000042 0.000128 0.005468 0.000107 0.000015 0.000012 20 H -0.000113 0.003103 0.000050 0.000012 0.000000 0.000685 21 H 0.000012 0.000050 0.003104 -0.000113 0.000000 -0.000010 22 H -0.000080 0.005691 -0.040436 -0.002349 0.000087 -0.000129 23 H -0.002350 -0.040458 0.005693 -0.000080 0.000087 -0.003493 7 8 9 10 11 12 1 C 0.003705 -0.000010 0.598837 0.001737 -0.006732 -0.024653 2 C -0.028819 0.003332 -0.075043 -0.022895 -0.039351 0.341996 3 C 0.356979 -0.075071 0.003333 -0.039347 -0.022896 -0.036460 4 C -0.028598 0.598751 -0.000012 -0.006731 0.001740 0.000224 5 O 0.001872 -0.064897 -0.064894 0.000997 0.001003 0.000158 6 H -0.006647 -0.000037 -0.000880 0.000050 0.004896 -0.024741 7 H 0.539886 -0.000882 -0.000036 0.004892 0.000050 0.002399 8 O -0.000882 7.969920 -0.000031 -0.002616 0.000036 -0.000012 9 O -0.000036 -0.000031 7.969752 0.000036 -0.002606 0.002065 10 C 0.004892 -0.002616 0.000036 5.102595 0.344826 -0.039970 11 C 0.000050 0.000036 -0.002606 0.344826 5.102595 0.373555 12 C 0.002399 -0.000012 0.002065 -0.039970 0.373555 4.932316 13 C 0.000373 -0.000008 0.000078 -0.031614 -0.036230 0.382191 14 C -0.003665 0.000079 -0.000007 -0.036247 -0.031615 -0.045183 15 C -0.024711 0.002077 -0.000012 0.373586 -0.039980 -0.002636 16 H 0.000012 -0.000001 -0.000007 -0.029380 0.371892 -0.030644 17 H -0.000015 -0.000002 0.001686 -0.032676 0.364691 -0.031859 18 H 0.000081 0.001699 -0.000002 0.364676 -0.032671 0.001199 19 H -0.000150 -0.000007 -0.000001 0.371884 -0.029381 0.001428 20 H -0.000009 0.000000 0.000001 -0.000171 0.003508 -0.045123 21 H 0.000683 0.000001 0.000000 0.003508 -0.000171 0.005426 22 H -0.003494 0.003688 0.000001 -0.037222 0.005095 -0.000119 23 H -0.000129 0.000001 0.003688 0.005095 -0.037229 0.371799 13 14 15 16 17 18 1 C 0.003905 0.000899 0.000232 0.000107 0.009804 -0.000544 2 C -0.038518 -0.027332 -0.036461 0.005468 -0.010563 0.001809 3 C -0.027350 -0.038508 0.341972 0.000128 0.001813 -0.010559 4 C 0.000899 0.003903 -0.024678 -0.000042 -0.000545 0.009802 5 O -0.000119 -0.000119 0.000168 0.000015 -0.000532 -0.000536 6 H -0.003668 0.000372 0.002396 -0.000150 0.000081 -0.000015 7 H 0.000373 -0.003665 -0.024711 0.000012 -0.000015 0.000081 8 O -0.000008 0.000079 0.002077 -0.000001 -0.000002 0.001699 9 O 0.000078 -0.000007 -0.000012 -0.000007 0.001686 -0.000002 10 C -0.031614 -0.036247 0.373586 -0.029380 -0.032676 0.364676 11 C -0.036230 -0.031615 -0.039980 0.371892 0.364691 -0.032671 12 C 0.382191 -0.045183 -0.002636 -0.030644 -0.031859 0.001199 13 C 4.941969 0.663009 -0.045182 -0.003987 0.004613 0.000993 14 C 0.663009 4.941943 0.382189 0.001935 0.000992 0.004614 15 C -0.045182 0.382189 4.932290 0.001435 0.001191 -0.031836 16 H -0.003987 0.001935 0.001435 0.569852 -0.032942 0.003833 17 H 0.004613 0.000992 0.001191 -0.032942 0.566188 -0.007228 18 H 0.000993 0.004614 -0.031836 0.003833 -0.007228 0.566122 19 H 0.001938 -0.003986 -0.030664 -0.010146 0.003837 -0.032934 20 H 0.369384 -0.045121 0.005425 0.000542 -0.000169 0.000018 21 H -0.045125 0.369384 -0.045124 -0.000011 0.000018 -0.000169 22 H 0.006238 -0.032808 0.371792 -0.000138 -0.000129 -0.001354 23 H -0.032809 0.006239 -0.000119 -0.002654 -0.001349 -0.000129 19 20 21 22 23 1 C -0.000042 -0.000113 0.000012 -0.000080 -0.002350 2 C 0.000128 0.003103 0.000050 0.005691 -0.040458 3 C 0.005468 0.000050 0.003104 -0.040436 0.005693 4 C 0.000107 0.000012 -0.000113 -0.002349 -0.000080 5 O 0.000015 0.000000 0.000000 0.000087 0.000087 6 H 0.000012 0.000685 -0.000010 -0.000129 -0.003493 7 H -0.000150 -0.000009 0.000683 -0.003494 -0.000129 8 O -0.000007 0.000000 0.000001 0.003688 0.000001 9 O -0.000001 0.000001 0.000000 0.000001 0.003688 10 C 0.371884 -0.000171 0.003508 -0.037222 0.005095 11 C -0.029381 0.003508 -0.000171 0.005095 -0.037229 12 C 0.001428 -0.045123 0.005426 -0.000119 0.371799 13 C 0.001938 0.369384 -0.045125 0.006238 -0.032809 14 C -0.003986 -0.045121 0.369384 -0.032808 0.006239 15 C -0.030664 0.005425 -0.045124 0.371792 -0.000119 16 H -0.010146 0.000542 -0.000011 -0.000138 -0.002654 17 H 0.003837 -0.000169 0.000018 -0.000129 -0.001349 18 H -0.032934 0.000018 -0.000169 -0.001354 -0.000129 19 H 0.569879 -0.000011 0.000543 -0.002648 -0.000138 20 H -0.000011 0.579949 -0.006436 -0.000122 -0.005362 21 H 0.000543 -0.006436 0.579953 -0.005362 -0.000122 22 H -0.002648 -0.000122 -0.005362 0.582249 -0.000001 23 H -0.000138 -0.005362 -0.000122 -0.000001 0.582274 Mulliken atomic charges: 1 1 C 0.622872 2 C -0.219634 3 C -0.219641 4 C 0.622893 5 O -0.447284 6 H 0.186210 7 H 0.186225 8 O -0.436010 9 O -0.435945 10 C -0.295013 11 C -0.295026 12 C -0.133354 13 C -0.110981 14 C -0.110966 15 C -0.133347 16 H 0.154883 17 H 0.163096 18 H 0.163130 19 H 0.154867 20 H 0.139963 21 H 0.139962 22 H 0.151551 23 H 0.151547 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.622872 2 C -0.033424 3 C -0.033416 4 C 0.622893 5 O -0.447284 8 O -0.436010 9 O -0.435945 10 C 0.022985 11 C 0.022954 12 C 0.018193 13 C 0.028982 14 C 0.028996 15 C 0.018204 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.0548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5530 Y= 0.0024 Z= -1.3864 Tot= 4.7594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1673 YY= -82.5535 ZZ= -70.1430 XY= -0.0015 XZ= -2.0140 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2127 YY= -4.5989 ZZ= 7.8116 XY= -0.0015 XZ= -2.0140 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1271 YYY= 0.0299 ZZZ= -0.2659 XYY= -25.4827 XXY= -0.0184 XXZ= -7.5361 XZZ= 8.7758 YZZ= -0.0046 YYZ= -3.3402 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9143 YYYY= -841.2087 ZZZZ= -365.8159 XXXY= -0.0468 XXXZ= 5.4102 YYYX= 0.0002 YYYZ= 0.0014 ZZZX= -5.7411 ZZZY= 0.0097 XXYY= -360.9318 XXZZ= -248.0609 YYZZ= -182.7286 XXYZ= 0.0056 YYXZ= 0.5755 ZZXY= 0.0059 N-N= 8.324254971173D+02 E-N=-3.092124248287D+03 KE= 6.072042077067D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\02-Nov- 2012\0\\# opt=modredundant b3lyp/6-31g(d) geom=connectivity\\Title Car d Required\\0,1\C,1.450473669,1.1555292664,-0.1559514655\C,0.133094697 4,0.7844085458,-0.8187118918\C,0.1362448921,-0.7551415868,-0.847462857 1\C,1.4548939958,-1.1452988409,-0.1982628248\O,2.1538753248,-0.0001014 756,0.1760024778\H,0.1284440003,1.2260603413,-1.820016982\H,0.13407897 91,-1.1589080938,-1.8646580393\O,1.8959028095,-2.2395025046,0.00809148 02\O,1.8875617924,2.2430179262,0.0902161871\C,-1.0487462102,-0.8075564 99,1.3934058263\C,-1.0512906476,0.7474074473,1.4227929685\C,-1.1165789 079,1.2943260484,-0.0317097008\C,-2.3272279297,0.6769470131,-0.7011603 829\C,-2.3246108423,-0.6617079079,-0.7265619997\C,-1.1116087394,-1.299 3246541,-0.0808191185\H,-1.9147493513,1.1246363219,1.9787220338\H,-0.1 600657979,1.1373936204,1.9279345992\H,-0.1565378537,-1.2134810337,1.88 40248718\H,-1.9113221219,-1.2083094562,1.934036802\H,-3.1260447584,1.2 921536843,-1.1061805034\H,-3.1210791543,-1.2641794657,-1.1547066489\H, -1.1247871842,-2.3909552101,-0.1270825905\H,-1.1339866617,2.3868715135 ,-0.0366862416\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.7557855\RMS D=3.141e-09\RMSF=1.308e-05\Dipole=-1.7860459,0.0070724,-0.5622788\Quad rupole=-2.3596051,-3.4160426,5.7756476,0.030191,-1.5740462,-0.1704543\ PG=C01 [X(C10H10O3)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 1 hours 53 minutes 59.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 02:48:54 2012.