Entering Link 1 = C:\G09W\l1.exe PID= 1016. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_maleic_anhydride_TS_ HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- Cyclohexene maleic anhydrideTS HF 3-21G optimisation frequency -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.68482 2.55617 0.48053 H -1.59623 2.64867 1.03342 C -0.2068 1.22618 0.34127 H -0.81686 0.48025 0.80637 C -0.15438 3.77754 0.00612 H -0.88299 4.21884 -0.6414 H 0.02102 4.40865 0.85219 C 0.94217 0.72663 -0.31333 H 1.53157 0.20585 0.41213 H 0.61415 0.05339 -1.07756 C 2.36281 2.06974 -2.82101 C 1.62559 4.1209 -2.60624 O 1.78654 3.11381 -3.603 O 1.34827 5.31763 -2.87916 O 2.88482 1.04249 -3.3268 C 2.28836 2.31217 -1.30068 H 3.26054 2.2454 -0.85875 C 1.82122 3.61188 -1.16459 H 2.56018 4.194 -0.65471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4201 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4136 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.4136 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.3024 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.8247 calculate D2E/DX2 analytically ! ! R10 R(6,18) 2.8204 calculate D2E/DX2 analytically ! ! R11 R(7,18) 2.8183 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(8,16) 2.3024 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.8247 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.8183 calculate D2E/DX2 analytically ! ! R17 R(10,16) 2.8204 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4261 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.5413 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4261 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.5413 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.3878 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7301 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.7303 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 130.5394 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.7301 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 130.5394 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 114.7303 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.6939 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 107.8043 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 115.4972 calculate D2E/DX2 analytically ! ! A10 A(1,5,19) 124.5078 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 110.2967 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 116.8721 calculate D2E/DX2 analytically ! ! A13 A(7,5,19) 86.5885 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 107.8043 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 107.6939 calculate D2E/DX2 analytically ! ! A16 A(3,8,16) 115.4972 calculate D2E/DX2 analytically ! ! A17 A(3,8,17) 124.5078 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 110.2967 calculate D2E/DX2 analytically ! ! A19 A(9,8,17) 86.5885 calculate D2E/DX2 analytically ! ! A20 A(10,8,17) 116.8721 calculate D2E/DX2 analytically ! ! A21 A(13,11,15) 123.0161 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 113.9669 calculate D2E/DX2 analytically ! ! A23 A(15,11,16) 123.0171 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 123.0161 calculate D2E/DX2 analytically ! ! A25 A(13,12,18) 113.9669 calculate D2E/DX2 analytically ! ! A26 A(14,12,18) 123.0171 calculate D2E/DX2 analytically ! ! A27 A(11,13,12) 100.3323 calculate D2E/DX2 analytically ! ! A28 A(8,16,11) 110.0549 calculate D2E/DX2 analytically ! ! A29 A(8,16,18) 113.9585 calculate D2E/DX2 analytically ! ! A30 A(9,16,10) 36.2925 calculate D2E/DX2 analytically ! ! A31 A(9,16,11) 119.6617 calculate D2E/DX2 analytically ! ! A32 A(9,16,17) 86.9231 calculate D2E/DX2 analytically ! ! A33 A(9,16,18) 123.3631 calculate D2E/DX2 analytically ! ! A34 A(10,16,11) 88.8964 calculate D2E/DX2 analytically ! ! A35 A(10,16,17) 117.1731 calculate D2E/DX2 analytically ! ! A36 A(10,16,18) 122.8515 calculate D2E/DX2 analytically ! ! A37 A(11,16,17) 110.7131 calculate D2E/DX2 analytically ! ! A38 A(11,16,18) 105.0871 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 108.8914 calculate D2E/DX2 analytically ! ! A40 A(5,18,12) 110.0549 calculate D2E/DX2 analytically ! ! A41 A(5,18,16) 113.9585 calculate D2E/DX2 analytically ! ! A42 A(6,18,7) 36.2925 calculate D2E/DX2 analytically ! ! A43 A(6,18,12) 88.8964 calculate D2E/DX2 analytically ! ! A44 A(6,18,16) 122.8515 calculate D2E/DX2 analytically ! ! A45 A(6,18,19) 117.1731 calculate D2E/DX2 analytically ! ! A46 A(7,18,12) 119.6617 calculate D2E/DX2 analytically ! ! A47 A(7,18,16) 123.3631 calculate D2E/DX2 analytically ! ! A48 A(7,18,19) 86.9231 calculate D2E/DX2 analytically ! ! A49 A(12,18,16) 105.0871 calculate D2E/DX2 analytically ! ! A50 A(12,18,19) 110.7131 calculate D2E/DX2 analytically ! ! A51 A(16,18,19) 108.8914 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 179.881 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.881 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -60.1947 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 58.8096 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) 179.2553 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) 157.1433 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 119.6863 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -121.3094 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,18) -0.8637 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,19) -22.9757 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 121.3094 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) -119.6863 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,16) 0.8637 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,17) 22.9757 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,9) -58.8096 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,10) 60.1947 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,16) -179.2553 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,17) -157.1433 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,12) 118.4563 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,16) 0.7183 calculate D2E/DX2 analytically ! ! D23 D(3,8,16,11) -118.4563 calculate D2E/DX2 analytically ! ! D24 D(3,8,16,18) -0.7183 calculate D2E/DX2 analytically ! ! D25 D(15,11,13,12) -167.8715 calculate D2E/DX2 analytically ! ! D26 D(16,11,13,12) 12.1529 calculate D2E/DX2 analytically ! ! D27 D(13,11,16,8) 115.0734 calculate D2E/DX2 analytically ! ! D28 D(13,11,16,9) 135.969 calculate D2E/DX2 analytically ! ! D29 D(13,11,16,10) 115.8021 calculate D2E/DX2 analytically ! ! D30 D(13,11,16,17) -125.4442 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,18) -8.0286 calculate D2E/DX2 analytically ! ! D32 D(15,11,16,8) -64.9022 calculate D2E/DX2 analytically ! ! D33 D(15,11,16,9) -44.0066 calculate D2E/DX2 analytically ! ! D34 D(15,11,16,10) -64.1735 calculate D2E/DX2 analytically ! ! D35 D(15,11,16,17) 54.5802 calculate D2E/DX2 analytically ! ! D36 D(15,11,16,18) 171.9958 calculate D2E/DX2 analytically ! ! D37 D(14,12,13,11) 167.8715 calculate D2E/DX2 analytically ! ! D38 D(18,12,13,11) -12.1529 calculate D2E/DX2 analytically ! ! D39 D(13,12,18,5) -115.0734 calculate D2E/DX2 analytically ! ! D40 D(13,12,18,6) -115.8021 calculate D2E/DX2 analytically ! ! D41 D(13,12,18,7) -135.969 calculate D2E/DX2 analytically ! ! D42 D(13,12,18,16) 8.0286 calculate D2E/DX2 analytically ! ! D43 D(13,12,18,19) 125.4442 calculate D2E/DX2 analytically ! ! D44 D(14,12,18,5) 64.9022 calculate D2E/DX2 analytically ! ! D45 D(14,12,18,6) 64.1735 calculate D2E/DX2 analytically ! ! D46 D(14,12,18,7) 44.0066 calculate D2E/DX2 analytically ! ! D47 D(14,12,18,16) -171.9958 calculate D2E/DX2 analytically ! ! D48 D(14,12,18,19) -54.5802 calculate D2E/DX2 analytically ! ! D49 D(8,16,18,5) 0.0 calculate D2E/DX2 analytically ! ! D50 D(8,16,18,6) -21.9138 calculate D2E/DX2 analytically ! ! D51 D(8,16,18,7) 21.7362 calculate D2E/DX2 analytically ! ! D52 D(8,16,18,12) -120.5599 calculate D2E/DX2 analytically ! ! D53 D(8,16,18,19) 120.7924 calculate D2E/DX2 analytically ! ! D54 D(9,16,18,5) -21.7362 calculate D2E/DX2 analytically ! ! D55 D(9,16,18,6) -43.6501 calculate D2E/DX2 analytically ! ! D56 D(9,16,18,7) 0.0 calculate D2E/DX2 analytically ! ! D57 D(9,16,18,12) -142.2961 calculate D2E/DX2 analytically ! ! D58 D(9,16,18,19) 99.0562 calculate D2E/DX2 analytically ! ! D59 D(10,16,18,5) 21.9139 calculate D2E/DX2 analytically ! ! D60 D(10,16,18,6) 0.0 calculate D2E/DX2 analytically ! ! D61 D(10,16,18,7) 43.6501 calculate D2E/DX2 analytically ! ! D62 D(10,16,18,12) -98.6461 calculate D2E/DX2 analytically ! ! D63 D(10,16,18,19) 142.7063 calculate D2E/DX2 analytically ! ! D64 D(11,16,18,5) 120.5599 calculate D2E/DX2 analytically ! ! D65 D(11,16,18,6) 98.6461 calculate D2E/DX2 analytically ! ! D66 D(11,16,18,7) 142.2961 calculate D2E/DX2 analytically ! ! D67 D(11,16,18,12) 0.0 calculate D2E/DX2 analytically ! ! D68 D(11,16,18,19) -118.6477 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,5) -120.7924 calculate D2E/DX2 analytically ! ! D70 D(17,16,18,6) -142.7063 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,7) -99.0562 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,12) 118.6477 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,19) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684822 2.556165 0.480531 2 1 0 -1.596225 2.648666 1.033421 3 6 0 -0.206802 1.226180 0.341270 4 1 0 -0.816858 0.480249 0.806370 5 6 0 -0.154383 3.777540 0.006123 6 1 0 -0.882987 4.218837 -0.641405 7 1 0 0.021017 4.408649 0.852194 8 6 0 0.942166 0.726631 -0.313332 9 1 0 1.531574 0.205854 0.412126 10 1 0 0.614147 0.053387 -1.077562 11 6 0 2.362811 2.069743 -2.821008 12 6 0 1.625591 4.120896 -2.606235 13 8 0 1.786535 3.113806 -3.602999 14 8 0 1.348266 5.317630 -2.879160 15 8 0 2.884824 1.042492 -3.326803 16 6 0 2.288357 2.312171 -1.300682 17 1 0 3.260538 2.245396 -0.858749 18 6 0 1.821220 3.611877 -1.164592 19 1 0 2.560176 4.194001 -0.654714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.420125 2.105477 0.000000 4 H 2.105477 2.315383 1.070000 0.000000 5 C 1.413571 2.099667 2.573811 3.457079 0.000000 6 H 2.015561 2.403994 3.221626 4.009672 1.070000 7 H 2.016938 2.397051 3.231262 4.017022 1.070000 8 C 2.573811 3.457079 1.413571 2.099667 3.257686 9 H 3.231262 4.017022 2.016938 2.397051 3.970419 10 H 3.221626 4.009672 2.015561 2.403994 3.954026 11 C 4.519384 5.555694 4.161071 5.078844 4.152771 12 C 4.161071 5.078844 4.519384 5.555694 3.179720 13 O 4.805600 5.758109 4.805600 5.758109 4.151322 14 O 4.800693 5.576889 5.434093 6.455320 3.599263 15 O 5.434093 6.455320 4.800693 5.576889 5.275004 16 C 3.474485 4.544364 3.178239 4.175879 3.134011 17 H 4.178051 5.227914 3.808057 4.744842 3.841504 18 C 3.178239 4.175879 3.474485 4.544364 2.302396 19 H 3.808057 4.744842 4.178051 5.227914 2.824708 6 7 8 9 10 6 H 0.000000 7 H 1.756158 0.000000 8 C 3.954026 3.970419 0.000000 9 H 4.800424 4.487641 1.070000 0.000000 10 H 4.447766 4.800424 1.070000 1.756158 0.000000 11 C 4.461444 4.944380 3.179720 3.823374 3.187964 12 C 3.187964 3.823374 4.152771 4.944380 4.461444 13 O 4.137449 4.964113 4.151322 4.964113 4.137449 14 O 3.345652 4.063353 5.275004 6.082468 5.612213 15 O 5.612213 6.082468 3.599263 4.063353 3.345651 16 C 3.758650 3.764429 2.302396 2.818333 2.820437 17 H 4.594617 4.254584 2.824708 2.960434 3.443278 18 C 2.820437 2.818333 3.134011 3.764429 3.758650 19 H 3.443278 2.960434 3.841504 4.254584 4.594617 11 12 13 14 15 11 C 0.000000 12 C 2.190171 0.000000 13 O 1.426069 1.426069 0.000000 14 O 3.403154 1.258400 2.360692 0.000000 15 O 1.258400 3.403154 2.360692 4.564888 0.000000 16 C 1.541333 2.327061 2.488997 3.522520 2.464350 17 H 2.165001 3.040437 3.233841 4.144571 2.771178 18 C 2.327061 1.541333 2.488997 2.464350 3.522520 19 H 3.040437 2.165001 3.233841 2.771178 4.144571 16 17 18 19 16 C 0.000000 17 H 1.070000 0.000000 18 C 1.387794 2.008095 0.000000 19 H 2.008095 2.080673 1.070000 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(O),X(C8H8O2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338747 2.693123 0.710063 2 1 0 0.695354 3.597202 1.157692 3 6 0 0.338747 2.693123 -0.710063 4 1 0 0.695354 3.597202 -1.157692 5 6 0 -0.053353 1.692981 1.628843 6 1 0 0.800701 1.445151 2.223883 7 1 0 -0.828856 2.099550 2.243821 8 6 0 -0.053353 1.692981 -1.628843 9 1 0 -0.828856 2.099550 -2.243821 10 1 0 0.800701 1.445151 -2.223883 11 6 0 0.048951 -1.439950 -1.095086 12 6 0 0.048951 -1.439950 1.095086 13 8 0 0.734927 -2.043188 0.000000 14 8 0 0.167617 -1.839535 2.282444 15 8 0 0.167617 -1.839535 -2.282444 16 6 0 -0.850394 -0.254229 -0.693897 17 1 0 -1.851554 -0.404424 -1.040336 18 6 0 -0.850394 -0.254229 0.693897 19 1 0 -1.851554 -0.404424 1.040336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4521988 0.9225094 0.6198295 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.5896163916 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 60 55 NBsUse= 115 1.00D-06 NBFU= 60 55 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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") 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") 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=23107366. SCF Done: E(RHF) = -528.948988263 A.U. after 16 cycles Convg = 0.2415D-08 -V/T = 2.0043 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 115 NOA= 40 NOB= 40 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=23049335. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. 30 vectors produced by pass 0 Test12= 9.09D-11 3.03D-07 XBig12= 1.16D-01 6.64D-02. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.09D-11 3.03D-07 XBig12= 3.08D-02 4.68D-02. 30 vectors produced by pass 2 Test12= 9.09D-11 3.03D-07 XBig12= 6.58D-04 4.57D-03. 30 vectors produced by pass 3 Test12= 9.09D-11 3.03D-07 XBig12= 8.79D-06 5.42D-04. 30 vectors produced by pass 4 Test12= 9.09D-11 3.03D-07 XBig12= 1.01D-07 4.69D-05. 21 vectors produced by pass 5 Test12= 9.09D-11 3.03D-07 XBig12= 1.15D-09 4.90D-06. 2 vectors produced by pass 6 Test12= 9.09D-11 3.03D-07 XBig12= 1.12D-11 4.55D-07. Inverted reduced A of dimension 173 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55805 -20.47297 -20.47231 -11.36298 -11.36218 Alpha occ. eigenvalues -- -11.24671 -11.24656 -11.24444 -11.24403 -11.21710 Alpha occ. eigenvalues -- -11.21667 -1.48790 -1.39050 -1.35619 -1.14601 Alpha occ. eigenvalues -- -1.11734 -1.04504 -0.91438 -0.90242 -0.81774 Alpha occ. eigenvalues -- -0.80525 -0.73967 -0.69589 -0.67768 -0.66270 Alpha occ. eigenvalues -- -0.64054 -0.63707 -0.62098 -0.61434 -0.59235 Alpha occ. eigenvalues -- -0.58872 -0.57793 -0.56723 -0.52255 -0.47562 Alpha occ. eigenvalues -- -0.45950 -0.43833 -0.43010 -0.35971 -0.34087 Alpha virt. eigenvalues -- 0.04018 0.09695 0.14038 0.17910 0.21398 Alpha virt. eigenvalues -- 0.24316 0.26552 0.28778 0.30228 0.32069 Alpha virt. eigenvalues -- 0.34199 0.34253 0.34601 0.36129 0.38849 Alpha virt. eigenvalues -- 0.40683 0.44180 0.48860 0.54147 0.55862 Alpha virt. eigenvalues -- 0.60614 0.61900 0.67279 0.79064 0.82664 Alpha virt. eigenvalues -- 0.91044 0.92511 0.95009 0.96796 1.00070 Alpha virt. eigenvalues -- 1.00408 1.00500 1.01755 1.05413 1.06318 Alpha virt. eigenvalues -- 1.06943 1.08560 1.08853 1.10467 1.11297 Alpha virt. eigenvalues -- 1.15359 1.22400 1.25238 1.26656 1.30100 Alpha virt. eigenvalues -- 1.30876 1.31203 1.31646 1.33446 1.34565 Alpha virt. eigenvalues -- 1.38075 1.39894 1.40957 1.47898 1.48863 Alpha virt. eigenvalues -- 1.63808 1.65940 1.79850 1.84572 1.86659 Alpha virt. eigenvalues -- 1.92305 1.92364 1.93638 1.95981 1.96275 Alpha virt. eigenvalues -- 1.98911 2.00627 2.08707 2.11708 2.27399 Alpha virt. eigenvalues -- 2.40834 2.81020 3.43666 3.49766 3.81985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348521 0.395294 0.557130 -0.040978 0.224159 -0.074936 2 H 0.395294 0.442201 -0.040978 -0.002596 -0.051596 -0.000098 3 C 0.557130 -0.040978 5.348521 0.395294 -0.064389 0.000908 4 H -0.040978 -0.002596 0.395294 0.442201 0.001673 -0.000036 5 C 0.224159 -0.051596 -0.064389 0.001673 5.271429 0.381499 6 H -0.074936 -0.000098 0.000908 -0.000036 0.381499 0.469097 7 H -0.076179 0.000061 0.000941 -0.000038 0.381814 -0.030089 8 C -0.064389 0.001673 0.224159 -0.051596 -0.008495 0.000110 9 H 0.000941 -0.000038 -0.076179 0.000061 0.000096 -0.000010 10 H 0.000908 -0.000036 -0.074936 -0.000098 0.000110 0.000026 11 C -0.000043 0.000000 0.000202 -0.000003 0.000939 -0.000004 12 C 0.000202 -0.000003 -0.000043 0.000000 -0.005439 0.000503 13 O 0.000000 0.000000 0.000000 0.000000 0.000079 -0.000005 14 O 0.000008 0.000000 0.000000 0.000000 -0.000813 0.000339 15 O 0.000000 0.000000 0.000008 0.000000 -0.000001 0.000000 16 C -0.004006 -0.000014 -0.008659 0.000814 -0.009935 0.000123 17 H -0.000022 0.000001 -0.000095 0.000000 0.000846 -0.000005 18 C -0.008659 0.000814 -0.004006 -0.000014 0.233431 -0.007277 19 H -0.000095 0.000000 -0.000022 0.000001 -0.001892 -0.000032 7 8 9 10 11 12 1 C -0.076179 -0.064389 0.000941 0.000908 -0.000043 0.000202 2 H 0.000061 0.001673 -0.000038 -0.000036 0.000000 -0.000003 3 C 0.000941 0.224159 -0.076179 -0.074936 0.000202 -0.000043 4 H -0.000038 -0.051596 0.000061 -0.000098 -0.000003 0.000000 5 C 0.381814 -0.008495 0.000096 0.000110 0.000939 -0.005439 6 H -0.030089 0.000110 -0.000010 0.000026 -0.000004 0.000503 7 H 0.481567 0.000096 0.000023 -0.000010 -0.000001 -0.000027 8 C 0.000096 5.271429 0.381814 0.381499 -0.005439 0.000939 9 H 0.000023 0.381814 0.481567 -0.030089 -0.000027 -0.000001 10 H -0.000010 0.381499 -0.030089 0.469097 0.000503 -0.000004 11 C -0.000001 -0.005439 -0.000027 0.000503 4.603391 -0.136208 12 C -0.000027 0.000939 -0.000001 -0.000004 -0.136208 4.603391 13 O 0.000000 0.000079 0.000000 -0.000005 0.188883 0.188883 14 O 0.000014 -0.000001 0.000000 0.000000 -0.001563 0.511859 15 O 0.000000 -0.000813 0.000014 0.000339 0.511859 -0.001563 16 C 0.000052 0.233431 -0.005758 -0.007277 0.173384 -0.089680 17 H -0.000010 -0.001892 0.000161 -0.000032 -0.040516 0.007447 18 C -0.005758 -0.009935 0.000052 0.000123 -0.089680 0.173384 19 H 0.000161 0.000846 -0.000010 -0.000005 0.007447 -0.040516 13 14 15 16 17 18 1 C 0.000000 0.000008 0.000000 -0.004006 -0.000022 -0.008659 2 H 0.000000 0.000000 0.000000 -0.000014 0.000001 0.000814 3 C 0.000000 0.000000 0.000008 -0.008659 -0.000095 -0.004006 4 H 0.000000 0.000000 0.000000 0.000814 0.000000 -0.000014 5 C 0.000079 -0.000813 -0.000001 -0.009935 0.000846 0.233431 6 H -0.000005 0.000339 0.000000 0.000123 -0.000005 -0.007277 7 H 0.000000 0.000014 0.000000 0.000052 -0.000010 -0.005758 8 C 0.000079 -0.000001 -0.000813 0.233431 -0.001892 -0.009935 9 H 0.000000 0.000000 0.000014 -0.005758 0.000161 0.000052 10 H -0.000005 0.000000 0.000339 -0.007277 -0.000032 0.000123 11 C 0.188883 -0.001563 0.511859 0.173384 -0.040516 -0.089680 12 C 0.188883 0.511859 -0.001563 -0.089680 0.007447 0.173384 13 O 8.453269 -0.033799 -0.033799 -0.070110 0.001105 -0.070110 14 O -0.033799 8.156795 -0.000001 0.003787 -0.000030 -0.070182 15 O -0.033799 -0.000001 8.156795 -0.070182 -0.000025 0.003787 16 C -0.070110 0.003787 -0.070182 5.902870 0.390506 -0.038903 17 H 0.001105 -0.000030 -0.000025 0.390506 0.437621 -0.066272 18 C -0.070110 -0.070182 0.003787 -0.038903 -0.066272 5.902870 19 H 0.001105 -0.000025 -0.000030 -0.066272 -0.004045 0.390506 19 1 C -0.000095 2 H 0.000000 3 C -0.000022 4 H 0.000001 5 C -0.001892 6 H -0.000032 7 H 0.000161 8 C 0.000846 9 H -0.000010 10 H -0.000005 11 C 0.007447 12 C -0.040516 13 O 0.001105 14 O -0.000025 15 O -0.000030 16 C -0.066272 17 H -0.004045 18 C 0.390506 19 H 0.437621 Mulliken atomic charges: 1 1 C -0.257857 2 H 0.255313 3 C -0.257857 4 H 0.255313 5 C -0.353515 6 H 0.259886 7 H 0.247383 8 C -0.353515 9 H 0.247383 10 H 0.259886 11 C 0.786875 12 C 0.786875 13 O -0.625576 14 O -0.566386 15 O -0.566386 16 C -0.334171 17 H 0.275259 18 C -0.334171 19 H 0.275259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002544 3 C -0.002544 5 C 0.153754 8 C 0.153754 11 C 0.786875 12 C 0.786875 13 O -0.625576 14 O -0.566386 15 O -0.566386 16 C -0.058912 18 C -0.058912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.728599 2 H 0.779952 3 C -0.728599 4 H 0.779952 5 C -0.987227 6 H 0.519094 7 H 0.655605 8 C -0.987227 9 H 0.655605 10 H 0.519094 11 C -0.084180 12 C -0.084180 13 O -0.449670 14 O 0.138302 15 O 0.138302 16 C -0.614330 17 H 0.546218 18 C -0.614330 19 H 0.546218 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051354 2 H 0.000000 3 C 0.051354 4 H 0.000000 5 C 0.187472 6 H 0.000000 7 H 0.000000 8 C 0.187472 9 H 0.000000 10 H 0.000000 11 C -0.084180 12 C -0.084180 13 O -0.449670 14 O 0.138302 15 O 0.138302 16 C -0.068113 17 H 0.000000 18 C -0.068113 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1812.4479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2603 Y= 6.9872 Z= 0.0000 Tot= 7.3437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9153 YY= -66.0280 ZZ= -74.4088 XY= 7.0409 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5354 YY= 1.4227 ZZ= -6.9581 XY= 7.0409 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5216 YYY= 32.7589 ZZZ= 0.0000 XYY= -1.5751 XXY= -8.3909 XXZ= 0.0000 XZZ= 0.0957 YZZ= 45.9048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.2919 YYYY= -1305.1261 ZZZZ= -893.0324 XXXY= -4.7990 XXXZ= 0.0000 YYYX= 46.2648 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -259.4075 XXZZ= -150.6179 YYZZ= -379.7977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7173 N-N= 5.715896163916D+02 E-N=-2.381224100228D+03 KE= 5.266839398230D+02 Symmetry A' KE= 3.006707459296D+02 Symmetry A" KE= 2.260131938934D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.834 7.302 91.617 0.000 0.000 111.645 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.033757145 -0.145732246 -0.003189022 2 1 -0.004963275 0.001665910 0.003173116 3 6 -0.065983668 0.131774767 0.025868294 4 1 -0.002578782 -0.004968421 0.002478445 5 6 0.048215237 0.024814757 -0.035040791 6 1 0.009971651 0.013116559 -0.017295015 7 1 0.017954295 0.014498834 -0.003174299 8 6 0.050621327 0.018120338 -0.035741753 9 1 0.022817397 0.000968314 -0.004591058 10 1 0.014839966 -0.000428463 -0.018713292 11 6 0.041987587 -0.124660620 -0.040454930 12 6 -0.048793264 0.127917258 -0.014007903 13 8 0.018014505 -0.001501006 0.076170871 14 8 0.023978186 -0.103288954 0.010006552 15 8 -0.045916048 0.091176478 0.030368717 16 6 -0.024098841 -0.092789786 -0.000684849 17 1 0.002075678 -0.026154220 0.002577467 18 6 -0.077184946 0.054910697 0.014780633 19 1 -0.014714149 0.020559804 0.007468818 ------------------------------------------------------------------- Cartesian Forces: Max 0.145732246 RMS 0.049891368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105682013 RMS 0.020770544 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01031 -0.00822 -0.00343 -0.00111 0.00516 Eigenvalues --- 0.00517 0.00705 0.00874 0.01445 0.01514 Eigenvalues --- 0.01878 0.02166 0.02471 0.02583 0.03133 Eigenvalues --- 0.03247 0.03280 0.03771 0.04067 0.08013 Eigenvalues --- 0.08102 0.09215 0.09922 0.10650 0.11807 Eigenvalues --- 0.12488 0.12860 0.14200 0.14719 0.14949 Eigenvalues --- 0.16864 0.19197 0.21941 0.24225 0.25962 Eigenvalues --- 0.27945 0.29353 0.30005 0.30314 0.31362 Eigenvalues --- 0.32007 0.33509 0.35388 0.38217 0.40152 Eigenvalues --- 0.40624 0.44137 0.45849 0.55898 0.64043 Eigenvalues --- 0.64945 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R9 1 -0.40050 -0.40049 -0.30483 -0.30482 -0.29960 R15 R10 R17 D5 D18 1 -0.29959 -0.28158 -0.28157 0.10198 -0.10198 RFO step: Lambda0=5.767188562D-02 Lambda=-1.14961027D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03493056 RMS(Int)= 0.00082023 Iteration 2 RMS(Cart)= 0.00081609 RMS(Int)= 0.00035388 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00035388 ClnCor: largest displacement from symmetrization is 1.08D-01 for atom 10. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00601 0.00000 0.00531 0.00531 2.02731 R2 2.68365 -0.09539 0.00000 -0.05863 -0.05832 2.62532 R3 2.67126 0.05167 0.00000 0.02001 0.02032 2.69159 R4 2.02201 0.00601 0.00000 0.00490 0.00490 2.02691 R5 2.67126 0.05167 0.00000 0.02471 0.02481 2.69607 R6 2.02201 0.01451 0.00000 0.00521 0.00539 2.02740 R7 2.02201 0.01718 0.00000 0.00693 0.00722 2.02922 R8 4.35090 -0.03092 0.00000 0.14473 0.14442 4.49532 R9 5.33792 -0.01888 0.00000 0.11220 0.11228 5.45020 R10 5.32985 -0.01765 0.00000 0.10383 0.10386 5.43371 R11 5.32588 -0.01809 0.00000 0.12711 0.12708 5.45296 R12 2.02201 0.01718 0.00000 0.00888 0.00975 2.03176 R13 2.02201 0.01451 0.00000 0.00725 0.00784 2.02985 R14 4.35090 -0.03092 0.00000 0.02648 0.02612 4.37702 R15 5.33792 -0.01888 0.00000 0.01178 0.01149 5.34941 R16 5.32588 -0.01809 0.00000 0.02859 0.02817 5.35405 R17 5.32985 -0.01765 0.00000 0.00374 0.00390 5.33376 R18 2.69488 -0.01675 0.00000 -0.01777 -0.01761 2.67727 R19 2.37803 -0.10568 0.00000 -0.04202 -0.04202 2.33601 R20 2.91270 -0.02481 0.00000 -0.02178 -0.02183 2.89087 R21 2.69488 -0.01675 0.00000 -0.01411 -0.01393 2.68095 R22 2.37803 -0.10568 0.00000 -0.04175 -0.04175 2.33628 R23 2.91270 -0.02481 0.00000 -0.02684 -0.02690 2.88579 R24 2.02201 0.01615 0.00000 0.00790 0.00811 2.03011 R25 2.62255 0.09278 0.00000 0.02960 0.02907 2.65162 R26 2.02201 0.01615 0.00000 0.00652 0.00655 2.02855 A1 2.00242 -0.00713 0.00000 -0.00202 -0.00176 2.00066 A2 2.00242 -0.00942 0.00000 -0.01371 -0.01345 1.98897 A3 2.27834 0.01655 0.00000 0.01574 0.01522 2.29356 A4 2.00242 -0.00713 0.00000 -0.00526 -0.00487 1.99755 A5 2.27834 0.01655 0.00000 0.02294 0.02216 2.30050 A6 2.00242 -0.00942 0.00000 -0.01768 -0.01729 1.98514 A7 1.87961 0.01064 0.00000 0.02550 0.02496 1.90457 A8 1.88154 0.01053 0.00000 0.02039 0.02065 1.90219 A9 2.01581 -0.01295 0.00000 -0.02624 -0.02671 1.98910 A10 2.17307 -0.00638 0.00000 -0.03651 -0.03666 2.13641 A11 1.92504 -0.01010 0.00000 0.01128 0.01061 1.93566 A12 2.03980 -0.00335 0.00000 -0.01144 -0.01165 2.02815 A13 1.51126 -0.00450 0.00000 -0.00304 -0.00283 1.50843 A14 1.88154 0.01053 0.00000 0.00773 0.00794 1.88948 A15 1.87961 0.01064 0.00000 0.01107 0.01144 1.89105 A16 2.01581 -0.01295 0.00000 -0.00117 -0.00187 2.01393 A17 2.17307 -0.00638 0.00000 -0.01574 -0.01646 2.15661 A18 1.92504 -0.01010 0.00000 -0.00034 -0.00018 1.92486 A19 1.51126 -0.00450 0.00000 -0.00317 -0.00311 1.50815 A20 2.03980 -0.00335 0.00000 0.00027 0.00022 2.04002 A21 2.14704 0.00084 0.00000 -0.00221 -0.00215 2.14488 A22 1.98910 -0.03307 0.00000 -0.02640 -0.02653 1.96257 A23 2.14705 0.03224 0.00000 0.02861 0.02868 2.17573 A24 2.14704 0.00084 0.00000 -0.00457 -0.00450 2.14254 A25 1.98910 -0.03307 0.00000 -0.02640 -0.02655 1.96255 A26 2.14705 0.03224 0.00000 0.03097 0.03104 2.17809 A27 1.75113 0.06469 0.00000 0.04299 0.04323 1.79436 A28 1.92082 -0.00354 0.00000 -0.01818 -0.01815 1.90267 A29 1.98895 -0.00361 0.00000 0.00034 0.00034 1.98929 A30 0.63342 0.00503 0.00000 0.00055 0.00082 0.63425 A31 2.08849 -0.00223 0.00000 -0.03777 -0.03755 2.05094 A32 1.51709 -0.00478 0.00000 -0.01120 -0.01092 1.50617 A33 2.15309 0.00010 0.00000 0.02332 0.02275 2.17585 A34 1.55154 -0.00732 0.00000 -0.02194 -0.02149 1.53004 A35 2.04506 -0.00496 0.00000 0.00519 0.00502 2.05007 A36 2.14416 -0.00006 0.00000 -0.01858 -0.01869 2.12548 A37 1.93231 -0.00561 0.00000 0.00808 0.00773 1.94004 A38 1.83412 0.00108 0.00000 0.00466 0.00466 1.83878 A39 1.90051 0.01176 0.00000 0.01778 0.01767 1.91819 A40 1.92082 -0.00354 0.00000 -0.00589 -0.00594 1.91488 A41 1.98895 -0.00361 0.00000 -0.01296 -0.01319 1.97576 A42 0.63342 0.00503 0.00000 -0.00966 -0.00954 0.62389 A43 1.55154 -0.00732 0.00000 -0.00250 -0.00232 1.54922 A44 2.14416 -0.00006 0.00000 -0.02666 -0.02663 2.11754 A45 2.04506 -0.00496 0.00000 -0.00667 -0.00683 2.03823 A46 2.08849 -0.00223 0.00000 -0.02100 -0.02074 2.06775 A47 2.15309 0.00010 0.00000 -0.00029 -0.00101 2.15209 A48 1.51709 -0.00478 0.00000 -0.01023 -0.00989 1.50720 A49 1.83412 0.00108 0.00000 0.00699 0.00704 1.84115 A50 1.93231 -0.00561 0.00000 0.00863 0.00821 1.94052 A51 1.90051 0.01176 0.00000 0.02205 0.02192 1.92243 D1 0.00000 0.00000 0.00000 0.00099 0.00137 0.00137 D2 3.13952 -0.00004 0.00000 0.00209 0.00239 -3.14128 D3 -3.13952 0.00004 0.00000 -0.00143 -0.00079 -3.14030 D4 0.00000 0.00000 0.00000 -0.00034 0.00023 0.00023 D5 -1.05060 0.00055 0.00000 -0.08529 -0.08558 -1.13617 D6 1.02642 0.00011 0.00000 -0.04702 -0.04647 0.97995 D7 3.12859 -0.00058 0.00000 -0.05896 -0.05876 3.06983 D8 2.74267 -0.00059 0.00000 -0.05132 -0.05111 2.69156 D9 2.08892 0.00051 0.00000 -0.08286 -0.08341 2.00551 D10 -2.11725 0.00007 0.00000 -0.04458 -0.04431 -2.16155 D11 -0.01507 -0.00062 0.00000 -0.05653 -0.05660 -0.07167 D12 -0.40100 -0.00062 0.00000 -0.04889 -0.04895 -0.44995 D13 2.11725 -0.00007 0.00000 0.06606 0.06598 2.18323 D14 -2.08892 -0.00051 0.00000 0.07588 0.07653 -2.01239 D15 0.01507 0.00062 0.00000 0.06246 0.06318 0.07826 D16 0.40100 0.00062 0.00000 0.07109 0.07118 0.47218 D17 -1.02642 -0.00011 0.00000 0.06717 0.06700 -0.95942 D18 1.05060 -0.00055 0.00000 0.07699 0.07755 1.12815 D19 -3.12859 0.00058 0.00000 0.06357 0.06420 -3.06439 D20 -2.74267 0.00059 0.00000 0.07220 0.07220 -2.67046 D21 2.06745 -0.00310 0.00000 0.03504 0.03445 2.10190 D22 0.01254 0.00032 0.00000 0.03862 0.03801 0.05055 D23 -2.06745 0.00310 0.00000 -0.05338 -0.05298 -2.12043 D24 -0.01254 -0.00032 0.00000 -0.05985 -0.05934 -0.07188 D25 -2.92991 0.00129 0.00000 -0.00478 -0.00489 -2.93480 D26 0.21211 -0.00024 0.00000 -0.00499 -0.00510 0.20701 D27 2.00841 -0.00007 0.00000 -0.00227 -0.00219 2.00622 D28 2.37311 0.00444 0.00000 0.00346 0.00308 2.37619 D29 2.02113 0.00341 0.00000 -0.02092 -0.02078 2.00035 D30 -2.18941 -0.00609 0.00000 -0.02303 -0.02300 -2.21241 D31 -0.14012 0.00559 0.00000 0.00464 0.00467 -0.13545 D32 -1.13276 -0.00159 0.00000 -0.00248 -0.00240 -1.13515 D33 -0.76806 0.00292 0.00000 0.00326 0.00287 -0.76518 D34 -1.12004 0.00189 0.00000 -0.02113 -0.02099 -1.14103 D35 0.95260 -0.00762 0.00000 -0.02323 -0.02321 0.92940 D36 3.00189 0.00407 0.00000 0.00444 0.00446 3.00636 D37 2.92991 -0.00129 0.00000 0.00276 0.00304 2.93295 D38 -0.21211 0.00024 0.00000 0.00678 0.00693 -0.20518 D39 -2.00841 0.00007 0.00000 0.00472 0.00493 -2.00348 D40 -2.02113 -0.00341 0.00000 0.01771 0.01760 -2.00353 D41 -2.37311 -0.00444 0.00000 0.00732 0.00765 -2.36545 D42 0.14012 -0.00559 0.00000 -0.00989 -0.00995 0.13017 D43 2.18941 0.00609 0.00000 0.02440 0.02448 2.21389 D44 1.13276 0.00159 0.00000 0.00872 0.00890 1.14166 D45 1.12004 -0.00189 0.00000 0.02172 0.02157 1.14161 D46 0.76806 -0.00292 0.00000 0.01133 0.01163 0.77969 D47 -3.00189 -0.00407 0.00000 -0.00589 -0.00598 -3.00788 D48 -0.95260 0.00762 0.00000 0.02841 0.02845 -0.92415 D49 0.00000 0.00000 0.00000 0.01185 0.01174 0.01174 D50 -0.38247 -0.00268 0.00000 0.01372 0.01397 -0.36850 D51 0.37937 0.00347 0.00000 -0.00554 -0.00564 0.37373 D52 -2.10417 0.00572 0.00000 0.02187 0.02192 -2.08225 D53 2.10823 0.00588 0.00000 -0.00285 -0.00296 2.10527 D54 -0.37937 -0.00347 0.00000 0.02248 0.02295 -0.35641 D55 -0.76184 -0.00615 0.00000 0.02435 0.02518 -0.73666 D56 0.00000 0.00000 0.00000 0.00509 0.00557 0.00557 D57 -2.48354 0.00225 0.00000 0.03249 0.03313 -2.45041 D58 1.72886 0.00241 0.00000 0.00777 0.00825 1.73711 D59 0.38247 0.00268 0.00000 0.02373 0.02284 0.40531 D60 0.00000 0.00000 0.00000 0.02560 0.02506 0.02506 D61 0.76184 0.00615 0.00000 0.00634 0.00546 0.76730 D62 -1.72170 0.00840 0.00000 0.03374 0.03301 -1.68868 D63 2.49069 0.00856 0.00000 0.00902 0.00814 2.49883 D64 2.10417 -0.00572 0.00000 -0.00728 -0.00735 2.09682 D65 1.72170 -0.00840 0.00000 -0.00541 -0.00512 1.71658 D66 2.48354 -0.00225 0.00000 -0.02467 -0.02473 2.45881 D67 0.00000 0.00000 0.00000 0.00274 0.00283 0.00283 D68 -2.07079 0.00016 0.00000 -0.02198 -0.02205 -2.09284 D69 -2.10823 -0.00588 0.00000 0.01345 0.01334 -2.09489 D70 -2.49069 -0.00856 0.00000 0.01532 0.01556 -2.47513 D71 -1.72886 -0.00241 0.00000 -0.00394 -0.00405 -1.73290 D72 2.07079 -0.00016 0.00000 0.02346 0.02351 2.09430 D73 0.00000 0.00000 0.00000 -0.00126 -0.00136 -0.00136 Item Value Threshold Converged? Maximum Force 0.105682 0.000450 NO RMS Force 0.020771 0.000300 NO Maximum Displacement 0.146226 0.001800 NO RMS Displacement 0.034819 0.001200 NO Predicted change in Energy=-1.686113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683225 2.540355 0.513206 2 1 0 -1.570538 2.620801 1.110801 3 6 0 -0.202685 1.245690 0.361632 4 1 0 -0.783438 0.495199 0.861581 5 6 0 -0.206506 3.786608 0.014911 6 1 0 -0.928453 4.191578 -0.667590 7 1 0 -0.043428 4.453624 0.840492 8 6 0 0.925427 0.725989 -0.340324 9 1 0 1.518458 0.154729 0.351015 10 1 0 0.569008 0.096224 -1.134151 11 6 0 2.387375 2.052930 -2.813366 12 6 0 1.648435 4.132121 -2.608347 13 8 0 1.819846 3.105789 -3.572692 14 8 0 1.374893 5.298384 -2.914056 15 8 0 2.884798 1.045674 -3.329224 16 6 0 2.309850 2.311156 -1.307531 17 1 0 3.276490 2.218674 -0.848017 18 6 0 1.844368 3.628717 -1.179984 19 1 0 2.564470 4.225928 -0.653564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072807 0.000000 3 C 1.389262 2.079232 0.000000 4 H 2.077034 2.280312 1.072595 0.000000 5 C 1.424326 2.102537 2.564468 3.447184 0.000000 6 H 2.044738 2.458106 3.203793 4.002826 1.072853 7 H 2.043784 2.400910 3.247385 4.027057 1.073819 8 C 2.570642 3.453392 1.426699 2.101918 3.282508 9 H 3.250372 4.025006 2.037803 2.382293 4.034725 10 H 3.202444 3.998870 2.038174 2.443612 3.942170 11 C 4.553268 5.602378 4.176202 5.097629 4.211058 12 C 4.208853 5.145671 4.536398 5.584050 3.231357 13 O 4.824898 5.802157 4.798907 5.766719 4.176184 14 O 4.856820 5.660785 5.444558 6.479538 3.655836 15 O 5.452442 6.484201 4.816116 5.596590 5.315272 16 C 3.510856 4.582752 3.199087 4.191799 3.202789 17 H 4.199493 5.243315 3.809804 4.730339 3.915906 18 C 3.231122 4.233813 3.499403 4.570808 2.378821 19 H 3.840576 4.773647 4.191609 5.236649 2.884123 6 7 8 9 10 6 H 0.000000 7 H 1.768120 0.000000 8 C 3.943892 4.028433 0.000000 9 H 4.829189 4.599953 1.075161 0.000000 10 H 4.385430 4.822990 1.074151 1.763688 0.000000 11 C 4.491423 5.002281 3.164491 3.790975 3.155142 12 C 3.226519 3.854900 4.155527 4.959270 4.430224 13 O 4.143876 4.976409 4.112376 4.918848 4.070450 14 O 3.402504 4.101449 5.266205 6.094135 5.556976 15 O 5.614436 6.129858 3.588155 4.025522 3.329066 16 C 3.798962 3.839542 2.316219 2.833240 2.822502 17 H 4.648273 4.343721 2.830787 2.964494 3.452119 18 C 2.875394 2.885580 3.158372 3.810350 3.755949 19 H 3.493119 3.014163 3.877390 4.321803 4.611647 11 12 13 14 15 11 C 0.000000 12 C 2.216100 0.000000 13 O 1.416748 1.418697 0.000000 14 O 3.401210 1.236306 2.332222 0.000000 15 O 1.236165 3.402119 2.331839 4.531856 0.000000 16 C 1.529781 2.333561 2.450000 3.518323 2.453417 17 H 2.163469 3.067671 3.214442 4.167638 2.772317 18 C 2.333644 1.527097 2.449307 2.452590 3.517646 19 H 3.068881 2.160810 3.214107 2.770393 4.168427 16 17 18 19 16 C 0.000000 17 H 1.074290 0.000000 18 C 1.403178 2.037007 0.000000 19 H 2.039328 2.138657 1.073465 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C8H8O2)] New FWG=C01 [X(C8H8O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735198 -0.670422 -0.312791 2 1 0 3.671760 -1.092596 -0.621881 3 6 0 2.698767 0.718360 -0.310554 4 1 0 3.612668 1.186949 -0.619859 5 6 0 1.746889 -1.639349 0.023561 6 1 0 1.488458 -2.197553 -0.855437 7 1 0 2.137022 -2.285833 0.787067 8 6 0 1.665436 1.642146 0.027556 9 1 0 2.045391 2.313195 0.776755 10 1 0 1.395778 2.186897 -0.858068 11 6 0 -1.451358 1.099248 -0.042129 12 6 0 -1.441238 -1.116829 -0.043439 13 8 0 -2.027799 -0.009805 -0.709131 14 8 0 -1.846934 -2.275749 -0.187549 15 8 0 -1.863499 2.256075 -0.183526 16 6 0 -0.280060 0.696629 0.855753 17 1 0 -0.415514 1.061997 1.856881 18 6 0 -0.277044 -0.706546 0.855643 19 1 0 -0.409243 -1.076649 1.854579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4587173 0.9131508 0.6155683 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.7201988412 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -528.965761043 A.U. after 18 cycles Convg = 0.1418D-08 -V/T = 2.0041 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 0.028045450 -0.110814131 -0.003313311 2 1 -0.003083104 0.002276268 0.003542879 3 6 -0.050272763 0.100513707 0.021486774 4 1 -0.000656325 -0.004357500 0.002759145 5 6 0.043610943 0.019386908 -0.031242217 6 1 0.011088032 0.009660572 -0.015191218 7 1 0.015014128 0.010904259 -0.005344266 8 6 0.045706333 0.019752724 -0.032204396 9 1 0.018088149 0.002520620 -0.006602624 10 1 0.013916864 0.002715718 -0.015788651 11 6 0.027093080 -0.093734091 -0.029960860 12 6 -0.039301266 0.093451223 -0.011751967 13 8 0.014557335 -0.000659829 0.059954338 14 8 0.017512961 -0.074663364 0.008402402 15 8 -0.032567100 0.066364403 0.022039867 16 6 -0.025427725 -0.077931183 0.006970603 17 1 -0.002041162 -0.022613885 0.002194712 18 6 -0.066047759 0.041750232 0.017806253 19 1 -0.015236074 0.015477349 0.006242538 ------------------------------------------------------------------- Cartesian Forces: Max 0.110814131 RMS 0.038708563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076385894 RMS 0.015946189 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01214 -0.00830 -0.00371 -0.00116 0.00516 Eigenvalues --- 0.00517 0.00705 0.00873 0.01445 0.01514 Eigenvalues --- 0.01878 0.02159 0.02471 0.02583 0.03132 Eigenvalues --- 0.03244 0.03279 0.03770 0.04066 0.08010 Eigenvalues --- 0.08099 0.09210 0.09915 0.10638 0.11798 Eigenvalues --- 0.12482 0.12855 0.14193 0.14733 0.14946 Eigenvalues --- 0.16853 0.19202 0.21938 0.24240 0.25966 Eigenvalues --- 0.27941 0.29346 0.29997 0.30310 0.31364 Eigenvalues --- 0.32000 0.33500 0.35383 0.38378 0.40150 Eigenvalues --- 0.40657 0.44146 0.45832 0.55842 0.64043 Eigenvalues --- 0.65228 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R10 1 -0.40678 -0.32965 -0.32094 -0.30498 -0.27614 R16 R15 R17 D5 D9 1 -0.25389 -0.23918 -0.21539 0.15518 0.15327 RFO step: Lambda0=4.951130011D-02 Lambda=-8.29663219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04057089 RMS(Int)= 0.00120858 Iteration 2 RMS(Cart)= 0.00115887 RMS(Int)= 0.00050830 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00050830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02731 0.00469 0.00000 0.00509 0.00509 2.03241 R2 2.62532 -0.07169 0.00000 -0.04778 -0.04725 2.57807 R3 2.69159 0.03927 0.00000 0.01844 0.01896 2.71055 R4 2.02691 0.00469 0.00000 0.00449 0.00449 2.03140 R5 2.69607 0.03944 0.00000 0.02510 0.02530 2.72137 R6 2.02740 0.01122 0.00000 0.00514 0.00550 2.03290 R7 2.02922 0.01332 0.00000 0.00696 0.00736 2.03659 R8 4.49532 -0.02858 0.00000 0.14016 0.13968 4.63500 R9 5.45020 -0.01891 0.00000 0.10604 0.10616 5.55636 R10 5.43371 -0.01725 0.00000 0.09523 0.09510 5.52881 R11 5.45296 -0.01748 0.00000 0.12810 0.12815 5.58111 R12 2.03176 0.01310 0.00000 0.01043 0.01163 2.04339 R13 2.02985 0.01096 0.00000 0.00861 0.00953 2.03938 R14 4.37702 -0.02908 0.00000 -0.02652 -0.02711 4.34991 R15 5.34941 -0.01925 0.00000 -0.03470 -0.03514 5.31427 R16 5.35405 -0.01788 0.00000 -0.01288 -0.01338 5.34067 R17 5.33376 -0.01753 0.00000 -0.04188 -0.04169 5.29207 R18 2.67727 -0.01299 0.00000 -0.01788 -0.01774 2.65953 R19 2.33601 -0.07638 0.00000 -0.03284 -0.03284 2.30318 R20 2.89087 -0.01910 0.00000 -0.01920 -0.01926 2.87161 R21 2.68095 -0.01296 0.00000 -0.01278 -0.01259 2.66836 R22 2.33628 -0.07639 0.00000 -0.03245 -0.03245 2.30383 R23 2.88579 -0.01906 0.00000 -0.02614 -0.02619 2.85960 R24 2.03011 0.01246 0.00000 0.00802 0.00833 2.03844 R25 2.65162 0.07061 0.00000 0.02787 0.02712 2.67874 R26 2.02855 0.01257 0.00000 0.00579 0.00588 2.03443 A1 2.00066 -0.00453 0.00000 0.00087 0.00124 2.00190 A2 1.98897 -0.00813 0.00000 -0.01234 -0.01196 1.97701 A3 2.29356 0.01266 0.00000 0.01148 0.01072 2.30427 A4 1.99755 -0.00455 0.00000 -0.00351 -0.00295 1.99460 A5 2.30050 0.01264 0.00000 0.02076 0.01963 2.32013 A6 1.98514 -0.00809 0.00000 -0.01725 -0.01668 1.96846 A7 1.90457 0.00834 0.00000 0.02924 0.02856 1.93313 A8 1.90219 0.00778 0.00000 0.02169 0.02198 1.92418 A9 1.98910 -0.01073 0.00000 -0.03417 -0.03473 1.95437 A10 2.13641 -0.00540 0.00000 -0.04460 -0.04490 2.09151 A11 1.93566 -0.00838 0.00000 0.01102 0.01014 1.94579 A12 2.02815 -0.00196 0.00000 -0.01298 -0.01324 2.01491 A13 1.50843 -0.00311 0.00000 0.00014 0.00048 1.50890 A14 1.88948 0.00779 0.00000 0.00370 0.00384 1.89331 A15 1.89105 0.00823 0.00000 0.00967 0.01057 1.90163 A16 2.01393 -0.01074 0.00000 0.00080 -0.00028 2.01366 A17 2.15661 -0.00529 0.00000 -0.01683 -0.01811 2.13849 A18 1.92486 -0.00827 0.00000 -0.00392 -0.00364 1.92122 A19 1.50815 -0.00325 0.00000 -0.00071 -0.00064 1.50751 A20 2.04002 -0.00187 0.00000 0.00622 0.00615 2.04617 A21 2.14488 0.00032 0.00000 -0.00196 -0.00187 2.14302 A22 1.96257 -0.02587 0.00000 -0.02562 -0.02579 1.93678 A23 2.17573 0.02556 0.00000 0.02757 0.02766 2.20339 A24 2.14254 0.00029 0.00000 -0.00523 -0.00515 2.13739 A25 1.96255 -0.02583 0.00000 -0.02560 -0.02577 1.93678 A26 2.17809 0.02553 0.00000 0.03081 0.03089 2.20898 A27 1.79436 0.05078 0.00000 0.04229 0.04252 1.83688 A28 1.90267 -0.00383 0.00000 -0.02713 -0.02700 1.87567 A29 1.98929 -0.00201 0.00000 0.00554 0.00536 1.99464 A30 0.63425 0.00417 0.00000 0.00551 0.00595 0.64020 A31 2.05094 -0.00261 0.00000 -0.04937 -0.04908 2.00185 A32 1.50617 -0.00379 0.00000 -0.01083 -0.01052 1.49565 A33 2.17585 0.00085 0.00000 0.03346 0.03265 2.20850 A34 1.53004 -0.00707 0.00000 -0.03319 -0.03256 1.49749 A35 2.05007 -0.00375 0.00000 0.01120 0.01103 2.06111 A36 2.12548 0.00072 0.00000 -0.01858 -0.01900 2.10647 A37 1.94004 -0.00443 0.00000 0.00909 0.00863 1.94867 A38 1.83878 0.00080 0.00000 0.00395 0.00402 1.84280 A39 1.91819 0.00910 0.00000 0.01835 0.01824 1.93643 A40 1.91488 -0.00383 0.00000 -0.01012 -0.01015 1.90473 A41 1.97576 -0.00193 0.00000 -0.01281 -0.01328 1.96248 A42 0.62389 0.00410 0.00000 -0.00889 -0.00881 0.61508 A43 1.54922 -0.00698 0.00000 -0.00714 -0.00691 1.54231 A44 2.11754 0.00079 0.00000 -0.02814 -0.02831 2.08922 A45 2.03823 -0.00370 0.00000 -0.00644 -0.00651 2.03172 A46 2.06775 -0.00261 0.00000 -0.02565 -0.02539 2.04236 A47 2.15209 0.00089 0.00000 0.00047 -0.00050 2.15159 A48 1.50720 -0.00367 0.00000 -0.01032 -0.00987 1.49734 A49 1.84115 0.00068 0.00000 0.00715 0.00719 1.84835 A50 1.94052 -0.00435 0.00000 0.01021 0.00968 1.95021 A51 1.92243 0.00918 0.00000 0.02426 0.02418 1.94662 D1 0.00137 0.00004 0.00000 0.00276 0.00339 0.00477 D2 -3.14128 -0.00004 0.00000 0.00484 0.00556 -3.13572 D3 -3.14030 0.00012 0.00000 -0.00055 0.00028 -3.14002 D4 0.00023 0.00004 0.00000 0.00152 0.00245 0.00268 D5 -1.13617 0.00000 0.00000 -0.10471 -0.10499 -1.24116 D6 0.97995 -0.00036 0.00000 -0.05999 -0.05916 0.92079 D7 3.06983 -0.00101 0.00000 -0.07258 -0.07211 2.99772 D8 2.69156 -0.00128 0.00000 -0.06436 -0.06400 2.62756 D9 2.00551 -0.00009 0.00000 -0.10141 -0.10191 1.90360 D10 -2.16155 -0.00044 0.00000 -0.05669 -0.05608 -2.21764 D11 -0.07167 -0.00109 0.00000 -0.06928 -0.06904 -0.14071 D12 -0.44995 -0.00136 0.00000 -0.06106 -0.06093 -0.51088 D13 2.18323 0.00065 0.00000 0.08656 0.08620 2.26943 D14 -2.01239 -0.00014 0.00000 0.08946 0.09013 -1.92226 D15 0.07826 0.00113 0.00000 0.07894 0.07978 0.15804 D16 0.47218 0.00146 0.00000 0.09199 0.09202 0.56420 D17 -0.95942 0.00057 0.00000 0.08863 0.08835 -0.87107 D18 1.12815 -0.00022 0.00000 0.09153 0.09228 1.22042 D19 -3.06439 0.00105 0.00000 0.08101 0.08193 -2.98246 D20 -2.67046 0.00138 0.00000 0.09406 0.09417 -2.57630 D21 2.10190 -0.00268 0.00000 0.03834 0.03779 2.13969 D22 0.05055 0.00024 0.00000 0.04418 0.04364 0.09419 D23 -2.12043 0.00275 0.00000 -0.06506 -0.06463 -2.18506 D24 -0.07188 -0.00009 0.00000 -0.07510 -0.07453 -0.14641 D25 -2.93480 0.00118 0.00000 -0.00623 -0.00644 -2.94124 D26 0.20701 -0.00013 0.00000 -0.00603 -0.00624 0.20076 D27 2.00622 0.00031 0.00000 -0.00185 -0.00177 2.00445 D28 2.37619 0.00365 0.00000 0.00543 0.00503 2.38122 D29 2.00035 0.00308 0.00000 -0.02474 -0.02469 1.97566 D30 -2.21241 -0.00468 0.00000 -0.02498 -0.02496 -2.23738 D31 -0.13545 0.00433 0.00000 0.00410 0.00415 -0.13130 D32 -1.13515 -0.00101 0.00000 -0.00163 -0.00156 -1.13671 D33 -0.76518 0.00232 0.00000 0.00564 0.00524 -0.75994 D34 -1.14103 0.00175 0.00000 -0.02453 -0.02448 -1.16550 D35 0.92940 -0.00601 0.00000 -0.02477 -0.02475 0.90464 D36 3.00636 0.00301 0.00000 0.00431 0.00436 3.01072 D37 2.93295 -0.00107 0.00000 0.00455 0.00503 2.93798 D38 -0.20518 0.00015 0.00000 0.00882 0.00909 -0.19609 D39 -2.00348 -0.00027 0.00000 0.00460 0.00500 -1.99847 D40 -2.00353 -0.00303 0.00000 0.01861 0.01864 -1.98489 D41 -2.36545 -0.00354 0.00000 0.00835 0.00881 -2.35664 D42 0.13017 -0.00429 0.00000 -0.01206 -0.01219 0.11799 D43 2.21389 0.00479 0.00000 0.02680 0.02697 2.24086 D44 1.14166 0.00104 0.00000 0.00906 0.00936 1.15102 D45 1.14161 -0.00172 0.00000 0.02307 0.02300 1.16461 D46 0.77969 -0.00223 0.00000 0.01281 0.01317 0.79286 D47 -3.00788 -0.00298 0.00000 -0.00761 -0.00783 -3.01570 D48 -0.92415 0.00610 0.00000 0.03125 0.03133 -0.89283 D49 0.01174 0.00003 0.00000 0.01701 0.01684 0.02858 D50 -0.36850 -0.00245 0.00000 0.01759 0.01790 -0.35060 D51 0.37373 0.00292 0.00000 -0.00177 -0.00204 0.37169 D52 -2.08225 0.00538 0.00000 0.03202 0.03207 -2.05018 D53 2.10527 0.00527 0.00000 0.00275 0.00255 2.10782 D54 -0.35641 -0.00293 0.00000 0.02804 0.02884 -0.32757 D55 -0.73666 -0.00541 0.00000 0.02861 0.02991 -0.70675 D56 0.00557 -0.00004 0.00000 0.00925 0.00996 0.01553 D57 -2.45041 0.00242 0.00000 0.04304 0.04407 -2.40634 D58 1.73711 0.00232 0.00000 0.01378 0.01455 1.75167 D59 0.40531 0.00260 0.00000 0.03403 0.03278 0.43809 D60 0.02506 0.00012 0.00000 0.03461 0.03385 0.05891 D61 0.76730 0.00549 0.00000 0.01525 0.01390 0.78120 D62 -1.68868 0.00794 0.00000 0.04904 0.04801 -1.64067 D63 2.49883 0.00784 0.00000 0.01977 0.01850 2.51733 D64 2.09682 -0.00530 0.00000 -0.01065 -0.01073 2.08609 D65 1.71658 -0.00778 0.00000 -0.01008 -0.00966 1.70691 D66 2.45881 -0.00241 0.00000 -0.02944 -0.02961 2.42920 D67 0.00283 0.00005 0.00000 0.00435 0.00450 0.00733 D68 -2.09284 -0.00005 0.00000 -0.02491 -0.02501 -2.11785 D69 -2.09489 -0.00532 0.00000 0.01201 0.01185 -2.08304 D70 -2.47513 -0.00780 0.00000 0.01258 0.01291 -2.46222 D71 -1.73290 -0.00243 0.00000 -0.00677 -0.00703 -1.73993 D72 2.09430 0.00003 0.00000 0.02701 0.02708 2.12138 D73 -0.00136 -0.00007 0.00000 -0.00225 -0.00244 -0.00380 Item Value Threshold Converged? Maximum Force 0.076386 0.000450 NO RMS Force 0.015946 0.000300 NO Maximum Displacement 0.163903 0.001800 NO RMS Displacement 0.040439 0.001200 NO Predicted change in Energy=-1.373302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676530 2.530191 0.546620 2 1 0 -1.530036 2.597589 1.197534 3 6 0 -0.187772 1.267936 0.376246 4 1 0 -0.726689 0.508915 0.913845 5 6 0 -0.263320 3.799029 0.020601 6 1 0 -0.972922 4.161558 -0.702109 7 1 0 -0.119424 4.505771 0.821400 8 6 0 0.914648 0.737131 -0.383205 9 1 0 1.503990 0.103535 0.265240 10 1 0 0.526296 0.162197 -1.209820 11 6 0 2.405130 2.029076 -2.795056 12 6 0 1.668194 4.136320 -2.605102 13 8 0 1.849176 3.089270 -3.535036 14 8 0 1.398057 5.275141 -2.946283 15 8 0 2.878387 1.035553 -3.318875 16 6 0 2.325089 2.306515 -1.303155 17 1 0 3.284019 2.186342 -0.823991 18 6 0 1.865012 3.642379 -1.188355 19 1 0 2.563839 4.255721 -0.645709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075502 0.000000 3 C 1.364258 2.060137 0.000000 4 H 2.054976 2.255749 1.074968 0.000000 5 C 1.434360 2.105517 2.557074 3.440559 0.000000 6 H 2.075700 2.522899 3.186277 4.001717 1.075765 7 H 2.070939 2.402595 3.269008 4.043782 1.077715 8 C 2.571281 3.454927 1.440087 2.104379 3.305434 9 H 3.274522 4.036681 2.056747 2.358166 4.103646 10 H 3.184222 3.994370 2.061106 2.490008 3.919692 11 C 4.573242 5.634671 4.166489 5.086760 4.263952 12 C 4.243905 5.201578 4.534388 5.592541 3.277015 13 O 4.832357 5.835927 4.771220 5.752030 4.196302 14 O 4.902962 5.737094 5.441668 6.490921 3.706951 15 O 5.460167 6.501700 4.807208 5.584787 5.353432 16 C 3.532904 4.604363 3.195857 4.178493 3.267995 17 H 4.205087 5.237444 3.786473 4.681839 3.987194 18 C 3.272084 4.279066 3.507118 4.577636 2.452735 19 H 3.859934 4.786101 4.188390 5.224781 2.940300 6 7 8 9 10 6 H 0.000000 7 H 1.779893 0.000000 8 C 3.923177 4.089380 0.000000 9 H 4.851639 4.724878 1.081318 0.000000 10 H 4.301199 4.838331 1.079194 1.770630 0.000000 11 C 4.509894 5.058276 3.115715 3.726281 3.086782 12 C 3.255382 3.882395 4.130271 4.952694 4.363989 13 O 4.139989 4.986020 4.042269 4.845190 3.965400 14 O 3.449337 4.134020 5.234175 6.088564 5.469687 15 O 5.608204 6.178282 3.544501 3.950127 3.277681 16 C 3.831359 3.914857 2.301872 2.826161 2.800441 17 H 4.694452 4.435143 2.812193 2.948392 3.442538 18 C 2.925722 2.953396 3.161000 3.842745 3.728846 19 H 3.538463 3.068360 3.894768 4.381068 4.607249 11 12 13 14 15 11 C 0.000000 12 C 2.240454 0.000000 13 O 1.407362 1.412035 0.000000 14 O 3.402059 1.219136 2.308283 0.000000 15 O 1.218789 3.404232 2.307327 4.506030 0.000000 16 C 1.519588 2.339821 2.412570 3.517385 2.446347 17 H 2.163858 3.096072 3.197471 4.195433 2.777284 18 C 2.340078 1.513238 2.411036 2.444233 3.515905 19 H 3.098844 2.157697 3.196805 2.773248 4.196933 16 17 18 19 16 C 0.000000 17 H 1.078697 0.000000 18 C 1.417527 2.065523 0.000000 19 H 2.070904 2.198357 1.076574 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771823 -0.623059 -0.284800 2 1 0 3.743007 -1.011585 -0.534906 3 6 0 2.686198 0.738504 -0.280922 4 1 0 3.602902 1.239809 -0.533714 5 6 0 1.804656 -1.646799 -0.012893 6 1 0 1.530273 -2.161859 -0.916606 7 1 0 2.182651 -2.328892 0.730974 8 6 0 1.608693 1.652807 -0.003648 9 1 0 1.959048 2.390620 0.704965 10 1 0 1.311737 2.133781 -0.922963 11 6 0 -1.457295 1.099201 -0.033958 12 6 0 -1.433022 -1.141120 -0.036555 13 8 0 -2.006785 -0.023355 -0.680947 14 8 0 -1.843279 -2.276473 -0.206717 15 8 0 -1.883224 2.229370 -0.197507 16 6 0 -0.297918 0.696939 0.862244 17 1 0 -0.415996 1.082339 1.862800 18 6 0 -0.290910 -0.720570 0.862671 19 1 0 -0.400659 -1.115960 1.857978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4632065 0.9113625 0.6144900 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.4626391327 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -528.979317970 A.U. after 14 cycles Convg = 0.8600D-08 -V/T = 2.0039 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 0.021035038 -0.076105081 -0.003115172 2 1 -0.000996975 0.002507067 0.003929374 3 6 -0.035287550 0.068814357 0.016788115 4 1 0.001083677 -0.003275545 0.003095369 5 6 0.039371806 0.013745667 -0.027471780 6 1 0.012579235 0.006299579 -0.013000447 7 1 0.012135480 0.007069137 -0.007118386 8 6 0.041703178 0.021778607 -0.028774886 9 1 0.013317567 0.004725873 -0.008553994 10 1 0.013414940 0.005982963 -0.012313086 11 6 0.014571363 -0.065292959 -0.020021034 12 6 -0.030074856 0.062457385 -0.008870952 13 8 0.010948773 0.000080260 0.043252862 14 8 0.011517676 -0.048936992 0.006166134 15 8 -0.020990195 0.043838554 0.014128859 16 6 -0.026607507 -0.066604285 0.014360274 17 1 -0.005937507 -0.019046772 0.001506393 18 6 -0.056331295 0.031307325 0.021021723 19 1 -0.015452848 0.010654862 0.004990635 ------------------------------------------------------------------- Cartesian Forces: Max 0.076105081 RMS 0.028697742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050972959 RMS 0.011564256 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01427 -0.00779 -0.00404 -0.00120 0.00515 Eigenvalues --- 0.00517 0.00704 0.00873 0.01445 0.01513 Eigenvalues --- 0.01878 0.02139 0.02469 0.02583 0.03129 Eigenvalues --- 0.03237 0.03273 0.03766 0.04063 0.07999 Eigenvalues --- 0.08087 0.09187 0.09885 0.10593 0.11767 Eigenvalues --- 0.12455 0.12835 0.14170 0.14745 0.14940 Eigenvalues --- 0.16816 0.19206 0.21928 0.24262 0.25972 Eigenvalues --- 0.27913 0.29324 0.29979 0.30297 0.31348 Eigenvalues --- 0.31971 0.33471 0.35359 0.38540 0.40146 Eigenvalues --- 0.40697 0.44165 0.45771 0.55767 0.64042 Eigenvalues --- 0.65499 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R10 R14 1 -0.42065 -0.33592 -0.31349 -0.27768 -0.27076 R16 R15 D5 D9 R17 1 -0.20104 -0.18684 0.17878 0.17657 -0.16516 RFO step: Lambda0=4.142606320D-02 Lambda=-6.27309817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04144521 RMS(Int)= 0.00132376 Iteration 2 RMS(Cart)= 0.00121147 RMS(Int)= 0.00053733 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00053733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00333 0.00000 0.00384 0.00384 2.03624 R2 2.57807 -0.04824 0.00000 -0.02369 -0.02315 2.55492 R3 2.71055 0.02736 0.00000 0.01212 0.01265 2.72320 R4 2.03140 0.00332 0.00000 0.00301 0.00301 2.03441 R5 2.72137 0.02794 0.00000 0.02076 0.02097 2.74234 R6 2.03290 0.00798 0.00000 0.00335 0.00375 2.03666 R7 2.03659 0.00945 0.00000 0.00489 0.00522 2.04181 R8 4.63500 -0.02611 0.00000 0.13180 0.13127 4.76627 R9 5.55636 -0.01869 0.00000 0.09375 0.09393 5.65029 R10 5.52881 -0.01696 0.00000 0.07991 0.07966 5.60847 R11 5.58111 -0.01673 0.00000 0.12145 0.12161 5.70272 R12 2.04339 0.00880 0.00000 0.00871 0.00981 2.05321 R13 2.03938 0.00730 0.00000 0.00757 0.00852 2.04790 R14 4.34991 -0.02738 0.00000 -0.06491 -0.06556 4.28435 R15 5.31427 -0.01960 0.00000 -0.07010 -0.07053 5.24374 R16 5.34067 -0.01793 0.00000 -0.05014 -0.05053 5.29014 R17 5.29207 -0.01762 0.00000 -0.07367 -0.07352 5.21854 R18 2.65953 -0.00895 0.00000 -0.01391 -0.01390 2.64563 R19 2.30318 -0.04996 0.00000 -0.01813 -0.01813 2.28505 R20 2.87161 -0.01321 0.00000 -0.01232 -0.01236 2.85924 R21 2.66836 -0.00891 0.00000 -0.00797 -0.00786 2.66050 R22 2.30383 -0.04999 0.00000 -0.01768 -0.01768 2.28616 R23 2.85960 -0.01311 0.00000 -0.02027 -0.02027 2.83933 R24 2.03844 0.00879 0.00000 0.00597 0.00627 2.04471 R25 2.67874 0.05097 0.00000 0.02221 0.02156 2.70030 R26 2.03443 0.00907 0.00000 0.00333 0.00344 2.03787 A1 2.00190 -0.00248 0.00000 0.00146 0.00184 2.00374 A2 1.97701 -0.00647 0.00000 -0.00683 -0.00644 1.97057 A3 2.30427 0.00895 0.00000 0.00536 0.00458 2.30886 A4 1.99460 -0.00254 0.00000 -0.00364 -0.00305 1.99155 A5 2.32013 0.00880 0.00000 0.01477 0.01360 2.33373 A6 1.96846 -0.00626 0.00000 -0.01113 -0.01056 1.95790 A7 1.93313 0.00628 0.00000 0.03222 0.03147 1.96460 A8 1.92418 0.00510 0.00000 0.02047 0.02055 1.94472 A9 1.95437 -0.00839 0.00000 -0.03712 -0.03758 1.91679 A10 2.09151 -0.00436 0.00000 -0.04569 -0.04603 2.04548 A11 1.94579 -0.00655 0.00000 0.01126 0.01019 1.95598 A12 2.01491 -0.00084 0.00000 -0.01859 -0.01878 1.99613 A13 1.50890 -0.00181 0.00000 0.00123 0.00164 1.51054 A14 1.89331 0.00518 0.00000 -0.00015 -0.00020 1.89311 A15 1.90163 0.00586 0.00000 0.00888 0.01011 1.91174 A16 2.01366 -0.00840 0.00000 0.00364 0.00246 2.01612 A17 2.13849 -0.00413 0.00000 -0.01491 -0.01648 2.12202 A18 1.92122 -0.00645 0.00000 -0.00487 -0.00459 1.91663 A19 1.50751 -0.00208 0.00000 -0.00187 -0.00181 1.50569 A20 2.04617 -0.00048 0.00000 0.00934 0.00929 2.05547 A21 2.14302 -0.00001 0.00000 -0.00124 -0.00116 2.14185 A22 1.93678 -0.01870 0.00000 -0.02011 -0.02025 1.91653 A23 2.20339 0.01871 0.00000 0.02134 0.02142 2.22481 A24 2.13739 -0.00007 0.00000 -0.00510 -0.00506 2.13233 A25 1.93678 -0.01862 0.00000 -0.02008 -0.02016 1.91662 A26 2.20898 0.01869 0.00000 0.02516 0.02519 2.23417 A27 1.83688 0.03706 0.00000 0.03380 0.03392 1.87080 A28 1.87567 -0.00390 0.00000 -0.03366 -0.03347 1.84220 A29 1.99464 -0.00068 0.00000 0.00820 0.00787 2.00251 A30 0.64020 0.00334 0.00000 0.00918 0.00969 0.64989 A31 2.00185 -0.00278 0.00000 -0.05433 -0.05401 1.94785 A32 1.49565 -0.00281 0.00000 -0.01092 -0.01069 1.48496 A33 2.20850 0.00144 0.00000 0.03680 0.03591 2.24440 A34 1.49749 -0.00657 0.00000 -0.04031 -0.03974 1.45774 A35 2.06111 -0.00253 0.00000 0.01255 0.01247 2.07357 A36 2.10647 0.00118 0.00000 -0.01771 -0.01832 2.08815 A37 1.94867 -0.00322 0.00000 0.01148 0.01098 1.95965 A38 1.84280 0.00046 0.00000 0.00246 0.00259 1.84539 A39 1.93643 0.00658 0.00000 0.01902 0.01889 1.95531 A40 1.90473 -0.00388 0.00000 -0.01466 -0.01469 1.89004 A41 1.96248 -0.00055 0.00000 -0.01218 -0.01276 1.94972 A42 0.61508 0.00323 0.00000 -0.00790 -0.00791 0.60717 A43 1.54231 -0.00644 0.00000 -0.01224 -0.01208 1.53022 A44 2.08922 0.00137 0.00000 -0.02573 -0.02605 2.06317 A45 2.03172 -0.00249 0.00000 -0.01003 -0.00995 2.02176 A46 2.04236 -0.00278 0.00000 -0.02706 -0.02692 2.01544 A47 2.15159 0.00149 0.00000 -0.00126 -0.00221 2.14938 A48 1.49734 -0.00263 0.00000 -0.01182 -0.01133 1.48600 A49 1.84835 0.00023 0.00000 0.00618 0.00614 1.85449 A50 1.95021 -0.00305 0.00000 0.01359 0.01298 1.96318 A51 1.94662 0.00674 0.00000 0.02615 0.02608 1.97270 D1 0.00477 0.00009 0.00000 0.00536 0.00608 0.01085 D2 -3.13572 -0.00001 0.00000 0.00863 0.00965 -3.12607 D3 -3.14002 0.00020 0.00000 0.00130 0.00208 -3.13794 D4 0.00268 0.00009 0.00000 0.00458 0.00564 0.00832 D5 -1.24116 -0.00062 0.00000 -0.11100 -0.11125 -1.35241 D6 0.92079 -0.00102 0.00000 -0.05970 -0.05876 0.86203 D7 2.99772 -0.00148 0.00000 -0.07394 -0.07329 2.92443 D8 2.62756 -0.00201 0.00000 -0.06589 -0.06546 2.56210 D9 1.90360 -0.00073 0.00000 -0.10700 -0.10732 1.79628 D10 -2.21764 -0.00112 0.00000 -0.05570 -0.05483 -2.27246 D11 -0.14071 -0.00158 0.00000 -0.06994 -0.06936 -0.21007 D12 -0.51088 -0.00211 0.00000 -0.06189 -0.06152 -0.57240 D13 2.26943 0.00153 0.00000 0.08926 0.08865 2.35808 D14 -1.92226 0.00020 0.00000 0.08846 0.08890 -1.83336 D15 0.15804 0.00164 0.00000 0.08298 0.08366 0.24170 D16 0.56420 0.00233 0.00000 0.09804 0.09795 0.66215 D17 -0.87107 0.00143 0.00000 0.09250 0.09216 -0.77891 D18 1.22042 0.00010 0.00000 0.09170 0.09241 1.31284 D19 -2.98246 0.00154 0.00000 0.08622 0.08717 -2.89529 D20 -2.57630 0.00222 0.00000 0.10127 0.10146 -2.47483 D21 2.13969 -0.00210 0.00000 0.03272 0.03244 2.17213 D22 0.09419 0.00044 0.00000 0.04182 0.04159 0.13578 D23 -2.18506 0.00229 0.00000 -0.06491 -0.06464 -2.24970 D24 -0.14641 -0.00013 0.00000 -0.07946 -0.07902 -0.22543 D25 -2.94124 0.00092 0.00000 -0.00769 -0.00788 -2.94912 D26 0.20076 -0.00010 0.00000 -0.00669 -0.00692 0.19385 D27 2.00445 0.00053 0.00000 -0.00423 -0.00416 2.00029 D28 2.38122 0.00286 0.00000 0.00281 0.00269 2.38392 D29 1.97566 0.00257 0.00000 -0.02694 -0.02699 1.94867 D30 -2.23738 -0.00331 0.00000 -0.02842 -0.02846 -2.26584 D31 -0.13130 0.00315 0.00000 0.00262 0.00264 -0.12867 D32 -1.13671 -0.00053 0.00000 -0.00319 -0.00313 -1.13985 D33 -0.75994 0.00180 0.00000 0.00386 0.00372 -0.75622 D34 -1.16550 0.00151 0.00000 -0.02590 -0.02596 -1.19147 D35 0.90464 -0.00437 0.00000 -0.02738 -0.02743 0.87721 D36 3.01072 0.00209 0.00000 0.00366 0.00367 3.01439 D37 2.93798 -0.00073 0.00000 0.00708 0.00760 2.94558 D38 -0.19609 0.00016 0.00000 0.01057 0.01088 -0.18521 D39 -1.99847 -0.00044 0.00000 0.00548 0.00597 -1.99250 D40 -1.98489 -0.00252 0.00000 0.01658 0.01676 -1.96813 D41 -2.35664 -0.00262 0.00000 0.01124 0.01163 -2.34501 D42 0.11799 -0.00307 0.00000 -0.01341 -0.01355 0.10443 D43 2.24086 0.00356 0.00000 0.03044 0.03072 2.27158 D44 1.15102 0.00060 0.00000 0.00932 0.00967 1.16069 D45 1.16461 -0.00148 0.00000 0.02042 0.02046 1.18507 D46 0.79286 -0.00158 0.00000 0.01508 0.01533 0.80819 D47 -3.01570 -0.00203 0.00000 -0.00957 -0.00985 -3.02556 D48 -0.89283 0.00460 0.00000 0.03428 0.03442 -0.85841 D49 0.02858 0.00008 0.00000 0.02063 0.02040 0.04898 D50 -0.35060 -0.00217 0.00000 0.02104 0.02127 -0.32933 D51 0.37169 0.00236 0.00000 0.00251 0.00218 0.37387 D52 -2.05018 0.00496 0.00000 0.04133 0.04138 -2.00880 D53 2.10782 0.00463 0.00000 0.00562 0.00534 2.11316 D54 -0.32757 -0.00234 0.00000 0.03174 0.03264 -0.29494 D55 -0.70675 -0.00459 0.00000 0.03216 0.03351 -0.67325 D56 0.01553 -0.00006 0.00000 0.01363 0.01442 0.02995 D57 -2.40634 0.00254 0.00000 0.05244 0.05362 -2.35271 D58 1.75167 0.00221 0.00000 0.01674 0.01757 1.76924 D59 0.43809 0.00248 0.00000 0.03834 0.03707 0.47516 D60 0.05891 0.00023 0.00000 0.03876 0.03794 0.09685 D61 0.78120 0.00476 0.00000 0.02023 0.01885 0.80005 D62 -1.64067 0.00736 0.00000 0.05904 0.05805 -1.58262 D63 2.51733 0.00702 0.00000 0.02334 0.02200 2.53933 D64 2.08609 -0.00479 0.00000 -0.01459 -0.01468 2.07141 D65 1.70691 -0.00704 0.00000 -0.01417 -0.01381 1.69311 D66 2.42920 -0.00251 0.00000 -0.03270 -0.03290 2.39630 D67 0.00733 0.00009 0.00000 0.00611 0.00631 0.01364 D68 -2.11785 -0.00024 0.00000 -0.02959 -0.02974 -2.14760 D69 -2.08304 -0.00473 0.00000 0.01139 0.01121 -2.07183 D70 -2.46222 -0.00698 0.00000 0.01181 0.01208 -2.45014 D71 -1.73993 -0.00246 0.00000 -0.00673 -0.00701 -1.74694 D72 2.12138 0.00015 0.00000 0.03209 0.03220 2.15358 D73 -0.00380 -0.00019 0.00000 -0.00362 -0.00385 -0.00765 Item Value Threshold Converged? Maximum Force 0.050973 0.000450 NO RMS Force 0.011564 0.000300 NO Maximum Displacement 0.182908 0.001800 NO RMS Displacement 0.041323 0.001200 NO Predicted change in Energy=-9.821486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668502 2.527693 0.576870 2 1 0 -1.482746 2.580474 1.280644 3 6 0 -0.165850 1.287671 0.382954 4 1 0 -0.658465 0.519282 0.953829 5 6 0 -0.319736 3.812511 0.025285 6 1 0 -1.008495 4.135557 -0.738129 7 1 0 -0.196074 4.554561 0.800850 8 6 0 0.910477 0.758315 -0.433891 9 1 0 1.490417 0.064514 0.168449 10 1 0 0.494540 0.241810 -1.290999 11 6 0 2.414480 2.001592 -2.770744 12 6 0 1.682587 4.132765 -2.598812 13 8 0 1.869298 3.066089 -3.498512 14 8 0 1.412604 5.251174 -2.972769 15 8 0 2.866532 1.012314 -3.299069 16 6 0 2.335986 2.299758 -1.289445 17 1 0 3.284237 2.150524 -0.790142 18 6 0 1.884663 3.651878 -1.189753 19 1 0 2.559190 4.281689 -0.631824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077533 0.000000 3 C 1.352005 2.052170 0.000000 4 H 2.043505 2.243828 1.076564 0.000000 5 C 1.441055 2.108656 2.554687 3.438356 0.000000 6 H 2.104766 2.592034 3.174481 4.007828 1.077752 7 H 2.093216 2.404734 3.293649 4.064565 1.080477 8 C 2.577889 3.462284 1.451184 2.108194 3.324512 9 H 3.300756 4.050522 2.070108 2.332665 4.164688 10 H 3.172831 3.999044 2.081359 2.538830 3.891729 11 C 4.581275 5.651303 4.136859 5.051007 4.309658 12 C 4.264836 5.242053 4.516880 5.582028 3.316285 13 O 4.831049 5.857674 4.729733 5.718317 4.214992 14 O 4.934398 5.797173 5.427868 6.488320 3.749544 15 O 5.460380 6.507620 4.777914 5.545793 5.389318 16 C 3.544296 4.611602 3.174968 4.143562 3.327130 17 H 4.199420 5.215088 3.744833 4.609478 4.051635 18 C 3.302030 4.311636 3.502497 4.568982 2.522201 19 H 3.867226 4.784235 4.173698 5.198394 2.990006 6 7 8 9 10 6 H 0.000000 7 H 1.789986 0.000000 8 C 3.896251 4.142527 0.000000 9 H 4.862081 4.837841 1.086510 0.000000 10 H 4.210230 4.842788 1.083704 1.775724 0.000000 11 C 4.516868 5.107732 3.044445 3.639371 2.995438 12 C 3.271708 3.907042 4.082885 4.923954 4.273331 13 O 4.128579 4.996581 3.954372 4.753904 3.839222 14 O 3.478497 4.160927 5.184960 6.064218 5.363294 15 O 5.597223 6.223858 3.478493 3.849117 3.201932 16 C 3.854823 3.983064 2.267178 2.799421 2.761535 17 H 4.729758 4.519205 2.774870 2.913439 3.417083 18 C 2.967874 3.017748 3.145325 3.856076 3.683918 19 H 3.572258 3.117449 3.895073 4.423491 4.584529 11 12 13 14 15 11 C 0.000000 12 C 2.259895 0.000000 13 O 1.400009 1.407877 0.000000 14 O 3.406517 1.209782 2.293376 0.000000 15 O 1.209194 3.410176 2.291778 4.493141 0.000000 16 C 1.513047 2.345482 2.384332 3.520947 2.444909 17 H 2.168281 3.125036 3.189919 4.228582 2.786524 18 C 2.345993 1.502510 2.381964 2.441257 3.518605 19 H 3.129658 2.158623 3.189284 2.781112 4.230540 16 17 18 19 16 C 0.000000 17 H 1.082015 0.000000 18 C 1.428936 2.091067 0.000000 19 H 2.100080 2.256684 1.078393 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801018 -0.572231 -0.259684 2 1 0 3.803435 -0.919364 -0.448722 3 6 0 2.657605 0.772139 -0.255616 4 1 0 3.567774 1.312049 -0.453298 5 6 0 1.865085 -1.647834 -0.050523 6 1 0 1.567659 -2.122153 -0.971451 7 1 0 2.237583 -2.360368 0.671262 8 6 0 1.530892 1.659803 -0.035379 9 1 0 1.848464 2.461582 0.625532 10 1 0 1.204009 2.072328 -0.982682 11 6 0 -1.460370 1.093314 -0.025987 12 6 0 -1.415960 -1.166143 -0.029044 13 8 0 -1.984333 -0.041409 -0.656773 14 8 0 -1.825392 -2.287835 -0.223325 15 8 0 -1.900266 2.204659 -0.209160 16 6 0 -0.309414 0.695339 0.871914 17 1 0 -0.407975 1.101981 1.869754 18 6 0 -0.295988 -0.733532 0.874308 19 1 0 -0.378213 -1.154499 1.863731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633266 0.9152693 0.6158918 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.2916594735 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -528.989037712 A.U. after 15 cycles Convg = 0.3493D-08 -V/T = 2.0038 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 0.015907818 -0.052131708 -0.003612967 2 1 0.001013130 0.002429513 0.004260899 3 6 -0.025016160 0.047035042 0.012726967 4 1 0.002466905 -0.002009749 0.003472425 5 6 0.035743849 0.008638918 -0.023928589 6 1 0.013931873 0.003523423 -0.011080155 7 1 0.009698734 0.003945505 -0.008016949 8 6 0.038349060 0.023657923 -0.025316992 9 1 0.009598857 0.006778164 -0.009799288 10 1 0.013176783 0.008549792 -0.009003776 11 6 0.007468763 -0.045772481 -0.013600625 12 6 -0.023127842 0.042198363 -0.006645807 13 8 0.007983045 0.000477904 0.029848784 14 8 0.007788960 -0.033151364 0.004892554 15 8 -0.014139225 0.029842913 0.009597678 16 6 -0.028237721 -0.058219554 0.019236699 17 1 -0.008785390 -0.015821959 0.000615532 18 6 -0.048702381 0.023250707 0.022484267 19 1 -0.015119057 0.006778647 0.003869344 ------------------------------------------------------------------- Cartesian Forces: Max 0.058219554 RMS 0.022282710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034815385 RMS 0.008636206 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01462 -0.00652 -0.00368 -0.00109 0.00513 Eigenvalues --- 0.00518 0.00704 0.00875 0.01443 0.01510 Eigenvalues --- 0.01877 0.02117 0.02466 0.02583 0.03125 Eigenvalues --- 0.03230 0.03263 0.03760 0.04057 0.07974 Eigenvalues --- 0.08066 0.09142 0.09830 0.10511 0.11712 Eigenvalues --- 0.12400 0.12795 0.14129 0.14718 0.14929 Eigenvalues --- 0.16754 0.19201 0.21911 0.24274 0.25963 Eigenvalues --- 0.27875 0.29288 0.29954 0.30276 0.31296 Eigenvalues --- 0.31920 0.33423 0.35312 0.38497 0.40137 Eigenvalues --- 0.40687 0.44166 0.45666 0.55723 0.64040 Eigenvalues --- 0.65486 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R14 R10 1 -0.43374 -0.34238 -0.31987 -0.28939 -0.28315 R16 R15 R17 D5 D9 1 -0.20507 -0.19842 -0.18313 0.17031 0.16783 RFO step: Lambda0=3.906603709D-02 Lambda=-4.95770215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.04839355 RMS(Int)= 0.00190464 Iteration 2 RMS(Cart)= 0.00178245 RMS(Int)= 0.00076195 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00076195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03624 0.00214 0.00000 0.00295 0.00295 2.03919 R2 2.55492 -0.03393 0.00000 -0.01410 -0.01345 2.54147 R3 2.72320 0.01772 0.00000 0.00529 0.00587 2.72907 R4 2.03441 0.00215 0.00000 0.00208 0.00208 2.03649 R5 2.74234 0.01874 0.00000 0.01524 0.01557 2.75791 R6 2.03666 0.00545 0.00000 0.00172 0.00244 2.03910 R7 2.04181 0.00649 0.00000 0.00371 0.00437 2.04618 R8 4.76627 -0.02388 0.00000 0.14079 0.13984 4.90611 R9 5.65029 -0.01809 0.00000 0.09044 0.09069 5.74098 R10 5.60847 -0.01667 0.00000 0.06727 0.06696 5.67543 R11 5.70272 -0.01585 0.00000 0.13005 0.13015 5.83287 R12 2.05321 0.00547 0.00000 0.00609 0.00755 2.06075 R13 2.04790 0.00438 0.00000 0.00547 0.00680 2.05471 R14 4.28435 -0.02594 0.00000 -0.04249 -0.04344 4.24091 R15 5.24374 -0.01962 0.00000 -0.05966 -0.06009 5.18365 R16 5.29014 -0.01801 0.00000 -0.04004 -0.04054 5.24960 R17 5.21854 -0.01771 0.00000 -0.06107 -0.06090 5.15765 R18 2.64563 -0.00615 0.00000 -0.01054 -0.01061 2.63503 R19 2.28505 -0.03389 0.00000 -0.01319 -0.01319 2.27185 R20 2.85924 -0.00886 0.00000 -0.00953 -0.00956 2.84969 R21 2.66050 -0.00606 0.00000 -0.00470 -0.00466 2.65584 R22 2.28616 -0.03390 0.00000 -0.01267 -0.01267 2.27349 R23 2.83933 -0.00882 0.00000 -0.01785 -0.01781 2.82153 R24 2.04471 0.00579 0.00000 0.00297 0.00342 2.04813 R25 2.70030 0.03482 0.00000 0.01471 0.01405 2.71435 R26 2.03787 0.00623 0.00000 0.00068 0.00092 2.03879 A1 2.00374 -0.00134 0.00000 0.00001 0.00074 2.00448 A2 1.97057 -0.00490 0.00000 -0.00386 -0.00311 1.96746 A3 2.30886 0.00625 0.00000 0.00382 0.00233 2.31118 A4 1.99155 -0.00143 0.00000 -0.00459 -0.00368 1.98787 A5 2.33373 0.00597 0.00000 0.01001 0.00819 2.34191 A6 1.95790 -0.00454 0.00000 -0.00543 -0.00454 1.95336 A7 1.96460 0.00469 0.00000 0.03739 0.03644 2.00104 A8 1.94472 0.00309 0.00000 0.02025 0.02015 1.96487 A9 1.91679 -0.00645 0.00000 -0.03784 -0.03875 1.87804 A10 2.04548 -0.00357 0.00000 -0.05138 -0.05215 1.99332 A11 1.95598 -0.00501 0.00000 0.01343 0.01205 1.96803 A12 1.99613 -0.00008 0.00000 -0.02564 -0.02585 1.97028 A13 1.51054 -0.00078 0.00000 0.00214 0.00284 1.51339 A14 1.89311 0.00327 0.00000 0.00295 0.00279 1.89591 A15 1.91174 0.00393 0.00000 0.01495 0.01662 1.92836 A16 2.01612 -0.00637 0.00000 -0.00053 -0.00227 2.01384 A17 2.12202 -0.00319 0.00000 -0.02434 -0.02646 2.09556 A18 1.91663 -0.00505 0.00000 0.00041 0.00074 1.91737 A19 1.50569 -0.00120 0.00000 -0.00525 -0.00499 1.50070 A20 2.05547 0.00060 0.00000 0.00845 0.00826 2.06373 A21 2.14185 -0.00020 0.00000 -0.00131 -0.00123 2.14062 A22 1.91653 -0.01288 0.00000 -0.01705 -0.01720 1.89933 A23 2.22481 0.01308 0.00000 0.01836 0.01843 2.24324 A24 2.13233 -0.00032 0.00000 -0.00516 -0.00514 2.12719 A25 1.91662 -0.01280 0.00000 -0.01722 -0.01725 1.89938 A26 2.23417 0.01311 0.00000 0.02236 0.02237 2.25654 A27 1.87080 0.02572 0.00000 0.02793 0.02797 1.89877 A28 1.84220 -0.00364 0.00000 -0.03679 -0.03663 1.80557 A29 2.00251 -0.00003 0.00000 0.00437 0.00385 2.00636 A30 0.64989 0.00272 0.00000 0.00840 0.00904 0.65893 A31 1.94785 -0.00271 0.00000 -0.06029 -0.05980 1.88804 A32 1.48496 -0.00193 0.00000 -0.01399 -0.01349 1.47147 A33 2.24440 0.00168 0.00000 0.03545 0.03392 2.27832 A34 1.45774 -0.00584 0.00000 -0.04099 -0.04028 1.41746 A35 2.07357 -0.00136 0.00000 0.01075 0.01061 2.08419 A36 2.08815 0.00110 0.00000 -0.02715 -0.02769 2.06047 A37 1.95965 -0.00231 0.00000 0.01648 0.01566 1.97531 A38 1.84539 0.00023 0.00000 0.00227 0.00247 1.84786 A39 1.95531 0.00457 0.00000 0.02502 0.02482 1.98014 A40 1.89004 -0.00365 0.00000 -0.02324 -0.02340 1.86664 A41 1.94972 0.00007 0.00000 -0.01307 -0.01384 1.93588 A42 0.60717 0.00257 0.00000 -0.00755 -0.00759 0.59957 A43 1.53022 -0.00574 0.00000 -0.02159 -0.02128 1.50894 A44 2.06317 0.00135 0.00000 -0.03199 -0.03245 2.03073 A45 2.02176 -0.00137 0.00000 -0.01112 -0.01102 2.01074 A46 2.01544 -0.00274 0.00000 -0.03980 -0.03959 1.97585 A47 2.14938 0.00161 0.00000 0.00228 0.00072 2.15010 A48 1.48600 -0.00172 0.00000 -0.01636 -0.01550 1.47051 A49 1.85449 0.00004 0.00000 0.00664 0.00653 1.86102 A50 1.96318 -0.00206 0.00000 0.02012 0.01901 1.98220 A51 1.97270 0.00481 0.00000 0.03230 0.03210 2.00479 D1 0.01085 0.00016 0.00000 0.00808 0.00890 0.01975 D2 -3.12607 0.00011 0.00000 0.01412 0.01542 -3.11065 D3 -3.13794 0.00021 0.00000 0.00229 0.00301 -3.13493 D4 0.00832 0.00016 0.00000 0.00833 0.00953 0.01785 D5 -1.35241 -0.00128 0.00000 -0.14616 -0.14667 -1.49908 D6 0.86203 -0.00176 0.00000 -0.08159 -0.08032 0.78171 D7 2.92443 -0.00192 0.00000 -0.09657 -0.09592 2.82850 D8 2.56210 -0.00259 0.00000 -0.09122 -0.09048 2.47162 D9 1.79628 -0.00133 0.00000 -0.14046 -0.14089 1.65539 D10 -2.27246 -0.00182 0.00000 -0.07589 -0.07454 -2.34700 D11 -0.21007 -0.00198 0.00000 -0.09087 -0.09014 -0.30021 D12 -0.57240 -0.00265 0.00000 -0.08553 -0.08470 -0.65710 D13 2.35808 0.00236 0.00000 0.10283 0.10180 2.45988 D14 -1.83336 0.00051 0.00000 0.11391 0.11440 -1.71896 D15 0.24170 0.00206 0.00000 0.10459 0.10535 0.34705 D16 0.66215 0.00300 0.00000 0.11748 0.11697 0.77912 D17 -0.77891 0.00230 0.00000 0.10879 0.10822 -0.67069 D18 1.31284 0.00046 0.00000 0.11986 0.12082 1.43366 D19 -2.89529 0.00201 0.00000 0.11054 0.11177 -2.78352 D20 -2.47483 0.00295 0.00000 0.12344 0.12339 -2.35144 D21 2.17213 -0.00136 0.00000 0.04707 0.04686 2.21899 D22 0.13578 0.00078 0.00000 0.06065 0.06041 0.19619 D23 -2.24970 0.00173 0.00000 -0.07397 -0.07376 -2.32346 D24 -0.22543 -0.00036 0.00000 -0.09271 -0.09211 -0.31754 D25 -2.94912 0.00050 0.00000 -0.01109 -0.01139 -2.96051 D26 0.19385 -0.00019 0.00000 -0.00895 -0.00927 0.18458 D27 2.00029 0.00045 0.00000 -0.00950 -0.00948 1.99081 D28 2.38392 0.00217 0.00000 -0.00372 -0.00385 2.38006 D29 1.94867 0.00183 0.00000 -0.03585 -0.03588 1.91278 D30 -2.26584 -0.00222 0.00000 -0.03924 -0.03945 -2.30529 D31 -0.12867 0.00220 0.00000 0.00292 0.00295 -0.12572 D32 -1.13985 -0.00027 0.00000 -0.00720 -0.00717 -1.14702 D33 -0.75622 0.00145 0.00000 -0.00143 -0.00155 -0.75776 D34 -1.19147 0.00111 0.00000 -0.03356 -0.03358 -1.22504 D35 0.87721 -0.00294 0.00000 -0.03694 -0.03714 0.84007 D36 3.01439 0.00148 0.00000 0.00522 0.00526 3.01964 D37 2.94558 -0.00028 0.00000 0.01182 0.01245 2.95803 D38 -0.18521 0.00029 0.00000 0.01336 0.01378 -0.17144 D39 -1.99250 -0.00034 0.00000 0.00915 0.00973 -1.98277 D40 -1.96813 -0.00180 0.00000 0.02457 0.02475 -1.94338 D41 -2.34501 -0.00181 0.00000 0.01541 0.01594 -2.32907 D42 0.10443 -0.00216 0.00000 -0.01489 -0.01511 0.08932 D43 2.27158 0.00259 0.00000 0.04298 0.04347 2.31505 D44 1.16069 0.00039 0.00000 0.01105 0.01143 1.17212 D45 1.18507 -0.00107 0.00000 0.02646 0.02645 1.21152 D46 0.80819 -0.00108 0.00000 0.01731 0.01764 0.82583 D47 -3.02556 -0.00144 0.00000 -0.01299 -0.01341 -3.03897 D48 -0.85841 0.00331 0.00000 0.04488 0.04517 -0.81323 D49 0.04898 0.00013 0.00000 0.01721 0.01685 0.06584 D50 -0.32933 -0.00186 0.00000 0.01515 0.01570 -0.31362 D51 0.37387 0.00182 0.00000 -0.00582 -0.00641 0.36747 D52 -2.00880 0.00446 0.00000 0.04825 0.04835 -1.96044 D53 2.11316 0.00398 0.00000 -0.00231 -0.00273 2.11043 D54 -0.29494 -0.00179 0.00000 0.03604 0.03714 -0.25780 D55 -0.67325 -0.00377 0.00000 0.03398 0.03599 -0.63726 D56 0.02995 -0.00009 0.00000 0.01301 0.01388 0.04383 D57 -2.35271 0.00255 0.00000 0.06708 0.06864 -2.28408 D58 1.76924 0.00206 0.00000 0.01653 0.01756 1.78680 D59 0.47516 0.00229 0.00000 0.03140 0.02958 0.50473 D60 0.09685 0.00031 0.00000 0.02934 0.02843 0.12528 D61 0.80005 0.00399 0.00000 0.00837 0.00632 0.80636 D62 -1.58262 0.00663 0.00000 0.06244 0.06108 -1.52154 D63 2.53933 0.00614 0.00000 0.01188 0.01000 2.54933 D64 2.07141 -0.00419 0.00000 -0.02404 -0.02426 2.04716 D65 1.69311 -0.00618 0.00000 -0.02610 -0.02541 1.66770 D66 2.39630 -0.00250 0.00000 -0.04706 -0.04752 2.34879 D67 0.01364 0.00014 0.00000 0.00701 0.00724 0.02088 D68 -2.14760 -0.00035 0.00000 -0.04355 -0.04384 -2.19143 D69 -2.07183 -0.00417 0.00000 0.01259 0.01238 -2.05945 D70 -2.45014 -0.00615 0.00000 0.01053 0.01123 -2.43891 D71 -1.74694 -0.00247 0.00000 -0.01043 -0.01088 -1.75782 D72 2.15358 0.00017 0.00000 0.04364 0.04388 2.19746 D73 -0.00765 -0.00032 0.00000 -0.00692 -0.00720 -0.01485 Item Value Threshold Converged? Maximum Force 0.034815 0.000450 NO RMS Force 0.008636 0.000300 NO Maximum Displacement 0.211046 0.001800 NO RMS Displacement 0.048286 0.001200 NO Predicted change in Energy=-6.709871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655282 2.528592 0.610317 2 1 0 -1.413264 2.573358 1.377068 3 6 0 -0.140333 1.304913 0.395462 4 1 0 -0.574782 0.534254 1.010844 5 6 0 -0.382298 3.817863 0.019678 6 1 0 -1.035911 4.086868 -0.795650 7 1 0 -0.290533 4.603082 0.759575 8 6 0 0.896233 0.778109 -0.486541 9 1 0 1.465122 0.022875 0.056769 10 1 0 0.451585 0.337056 -1.375354 11 6 0 2.424122 1.978155 -2.747146 12 6 0 1.699102 4.130153 -2.588025 13 8 0 1.889545 3.047920 -3.464202 14 8 0 1.424769 5.231033 -2.988273 15 8 0 2.853755 0.990035 -3.280389 16 6 0 2.350932 2.294463 -1.274522 17 1 0 3.281322 2.106926 -0.751189 18 6 0 1.910863 3.658968 -1.187150 19 1 0 2.550196 4.305545 -0.606482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079095 0.000000 3 C 1.344889 2.047646 0.000000 4 H 2.035752 2.234976 1.077662 0.000000 5 C 1.444159 2.110495 2.552387 3.435338 0.000000 6 H 2.133037 2.674661 3.155960 4.012122 1.079043 7 H 2.111595 2.400334 3.321605 4.086477 1.082791 8 C 2.583502 3.468390 1.459424 2.113175 3.336316 9 H 3.328835 4.066110 2.082262 2.309323 4.220932 10 H 3.157669 4.006811 2.103070 2.605044 3.841548 11 C 4.588929 5.664710 4.111651 5.020036 4.349235 12 C 4.282233 5.275642 4.501856 5.572513 3.351100 13 O 4.831931 5.879766 4.696327 5.693633 4.229836 14 O 4.957787 5.845842 5.414206 6.484664 3.782898 15 O 5.460594 6.512009 4.751378 5.511559 5.418404 16 C 3.555946 4.612795 3.158236 4.108653 3.386185 17 H 4.186688 5.175536 3.696722 4.521902 4.116267 18 C 3.330727 4.336310 3.500520 4.557790 2.596203 19 H 3.861768 4.758566 4.152906 5.157894 3.037998 6 7 8 9 10 6 H 0.000000 7 H 1.800220 0.000000 8 C 3.844036 4.194238 0.000000 9 H 4.847455 4.955255 1.090504 0.000000 10 H 4.075511 4.827799 1.087303 1.782398 0.000000 11 C 4.497425 5.153319 2.980754 3.550315 2.909626 12 C 3.270287 3.922848 4.036959 4.890748 4.173063 13 O 4.093760 5.001156 3.873652 4.661359 3.712115 14 O 3.488790 4.169286 5.134837 6.033143 5.244007 15 O 5.558219 6.265937 3.417952 3.741700 3.134639 16 C 3.861701 4.055195 2.244191 2.777968 2.729309 17 H 4.749805 4.612087 2.743072 2.880043 3.395502 18 C 3.003306 3.086621 3.133637 3.868746 3.633183 19 H 3.597744 3.166130 3.897792 4.467499 4.554584 11 12 13 14 15 11 C 0.000000 12 C 2.276416 0.000000 13 O 1.394396 1.405412 0.000000 14 O 3.411461 1.203077 2.282216 0.000000 15 O 1.202211 3.416567 2.279995 4.484796 0.000000 16 C 1.507989 2.349454 2.361202 3.523942 2.444968 17 H 2.176056 3.157663 3.191074 4.267479 2.797697 18 C 2.349928 1.493088 2.357711 2.439615 3.520497 19 H 3.164662 2.163709 3.191339 2.792139 4.270191 16 17 18 19 16 C 0.000000 17 H 1.083824 0.000000 18 C 1.436374 2.115905 0.000000 19 H 2.128482 2.321511 1.078880 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826669 -0.525695 -0.228559 2 1 0 3.855386 -0.833388 -0.335865 3 6 0 2.632226 0.805060 -0.225286 4 1 0 3.535970 1.378598 -0.350411 5 6 0 1.920485 -1.642954 -0.101445 6 1 0 1.584040 -2.058452 -1.038727 7 1 0 2.284413 -2.397454 0.584648 8 6 0 1.459693 1.661299 -0.077167 9 1 0 1.734478 2.526849 0.526583 10 1 0 1.101977 1.988431 -1.050436 11 6 0 -1.464540 1.086608 -0.018144 12 6 0 -1.398654 -1.188855 -0.017886 13 8 0 -1.965671 -0.059880 -0.633590 14 8 0 -1.802307 -2.301135 -0.235349 15 8 0 -1.915191 2.182223 -0.222728 16 6 0 -0.322359 0.694337 0.884948 17 1 0 -0.392515 1.129629 1.875036 18 6 0 -0.302450 -0.741882 0.891983 19 1 0 -0.344830 -1.191390 1.871845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4631201 0.9185715 0.6174568 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.9922062712 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -528.995785061 A.U. after 15 cycles Convg = 0.6403D-08 -V/T = 2.0037 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 0.010121491 -0.030589553 -0.004173068 2 1 0.003544205 0.002418769 0.004845827 3 6 -0.015587687 0.027594583 0.007408658 4 1 0.004230196 -0.000598926 0.004242843 5 6 0.031047755 0.003660194 -0.019371099 6 1 0.015627405 0.001103380 -0.009359856 7 1 0.006927132 0.001028487 -0.008435258 8 6 0.033195044 0.023962133 -0.020403153 9 1 0.006020091 0.008306456 -0.010450403 10 1 0.013223927 0.010781663 -0.005917538 11 6 0.002285210 -0.029756765 -0.008682445 12 6 -0.017279709 0.026035387 -0.004203357 13 8 0.005336340 0.000399683 0.018710061 14 8 0.004990880 -0.020839211 0.003494059 15 8 -0.008882760 0.018866676 0.006227493 16 6 -0.029205513 -0.047952072 0.021361000 17 1 -0.010782982 -0.012781785 -0.000147936 18 6 -0.040348241 0.014836988 0.021794216 19 1 -0.014462784 0.003523915 0.003059957 ------------------------------------------------------------------- Cartesian Forces: Max 0.047952072 RMS 0.016940628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023611860 RMS 0.006306102 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01663 -0.00592 -0.00278 -0.00087 0.00512 Eigenvalues --- 0.00517 0.00703 0.00872 0.01441 0.01507 Eigenvalues --- 0.01876 0.02077 0.02462 0.02580 0.03119 Eigenvalues --- 0.03219 0.03245 0.03747 0.04043 0.07929 Eigenvalues --- 0.08028 0.09057 0.09732 0.10360 0.11613 Eigenvalues --- 0.12302 0.12719 0.14056 0.14667 0.14913 Eigenvalues --- 0.16647 0.19184 0.21884 0.24245 0.25940 Eigenvalues --- 0.27783 0.29220 0.29903 0.30236 0.31211 Eigenvalues --- 0.31830 0.33341 0.35228 0.38434 0.40121 Eigenvalues --- 0.40677 0.44146 0.45474 0.55711 0.64037 Eigenvalues --- 0.65452 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R14 R10 1 -0.42274 -0.33468 -0.30311 -0.28940 -0.25811 R16 R15 D5 D9 R17 1 -0.19960 -0.19035 0.18739 0.18075 -0.17493 RFO step: Lambda0=3.031528224D-02 Lambda=-4.58288398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06621700 RMS(Int)= 0.00378272 Iteration 2 RMS(Cart)= 0.00354255 RMS(Int)= 0.00139881 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00139878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03919 0.00105 0.00000 0.00149 0.00149 2.04068 R2 2.54147 -0.02143 0.00000 -0.00186 -0.00088 2.54059 R3 2.72907 0.00855 0.00000 -0.00682 -0.00615 2.72291 R4 2.03649 0.00115 0.00000 0.00092 0.00092 2.03741 R5 2.75791 0.00976 0.00000 0.00425 0.00492 2.76283 R6 2.03910 0.00316 0.00000 0.00119 0.00297 2.04206 R7 2.04618 0.00361 0.00000 0.00356 0.00524 2.05141 R8 4.90611 -0.02101 0.00000 0.11967 0.11758 5.02369 R9 5.74098 -0.01686 0.00000 0.05556 0.05579 5.79677 R10 5.67543 -0.01621 0.00000 0.00948 0.00909 5.68452 R11 5.83287 -0.01442 0.00000 0.12005 0.12005 5.95292 R12 2.06075 0.00241 0.00000 0.00292 0.00519 2.06595 R13 2.05471 0.00186 0.00000 0.00243 0.00455 2.05925 R14 4.24091 -0.02361 0.00000 -0.02488 -0.02662 4.21429 R15 5.18365 -0.01891 0.00000 -0.06212 -0.06259 5.12107 R16 5.24960 -0.01740 0.00000 -0.03013 -0.03071 5.21889 R17 5.15765 -0.01747 0.00000 -0.06901 -0.06880 5.08884 R18 2.63503 -0.00432 0.00000 -0.00929 -0.00953 2.62549 R19 2.27185 -0.02144 0.00000 -0.01086 -0.01086 2.26099 R20 2.84969 -0.00532 0.00000 -0.00780 -0.00783 2.84185 R21 2.65584 -0.00405 0.00000 -0.00304 -0.00312 2.65273 R22 2.27349 -0.02137 0.00000 -0.01027 -0.01027 2.26322 R23 2.82153 -0.00542 0.00000 -0.01624 -0.01609 2.80544 R24 2.04813 0.00311 0.00000 -0.00094 -0.00007 2.04806 R25 2.71435 0.01967 0.00000 0.00135 0.00058 2.71493 R26 2.03879 0.00369 0.00000 -0.00189 -0.00113 2.03766 A1 2.00448 -0.00053 0.00000 -0.00161 0.00004 2.00452 A2 1.96746 -0.00330 0.00000 0.00261 0.00432 1.97179 A3 2.31118 0.00383 0.00000 -0.00113 -0.00457 2.30661 A4 1.98787 -0.00056 0.00000 -0.00440 -0.00262 1.98524 A5 2.34191 0.00351 0.00000 -0.00045 -0.00409 2.33782 A6 1.95336 -0.00294 0.00000 0.00473 0.00648 1.95984 A7 2.00104 0.00352 0.00000 0.04741 0.04654 2.04758 A8 1.96487 0.00143 0.00000 0.01892 0.01835 1.98322 A9 1.87804 -0.00472 0.00000 -0.04009 -0.04256 1.83549 A10 1.99332 -0.00299 0.00000 -0.06402 -0.06647 1.92685 A11 1.96803 -0.00352 0.00000 0.01418 0.01230 1.98033 A12 1.97028 0.00026 0.00000 -0.03648 -0.03667 1.93361 A13 1.51339 0.00013 0.00000 0.00807 0.00967 1.52306 A14 1.89591 0.00171 0.00000 0.00964 0.00925 1.90516 A15 1.92836 0.00253 0.00000 0.02999 0.03258 1.96094 A16 2.01384 -0.00452 0.00000 -0.01271 -0.01601 1.99784 A17 2.09556 -0.00251 0.00000 -0.04458 -0.04816 2.04741 A18 1.91737 -0.00375 0.00000 0.00680 0.00687 1.92424 A19 1.50070 -0.00040 0.00000 -0.00516 -0.00434 1.49636 A20 2.06373 0.00123 0.00000 0.00208 0.00160 2.06533 A21 2.14062 -0.00023 0.00000 -0.00083 -0.00072 2.13989 A22 1.89933 -0.00793 0.00000 -0.01547 -0.01570 1.88363 A23 2.24324 0.00816 0.00000 0.01629 0.01641 2.25964 A24 2.12719 -0.00042 0.00000 -0.00486 -0.00489 2.12230 A25 1.89938 -0.00788 0.00000 -0.01565 -0.01556 1.88381 A26 2.25654 0.00830 0.00000 0.02053 0.02047 2.27702 A27 1.89877 0.01574 0.00000 0.02314 0.02313 1.92190 A28 1.80557 -0.00332 0.00000 -0.04271 -0.04258 1.76299 A29 2.00636 0.00046 0.00000 0.00106 -0.00005 2.00630 A30 0.65893 0.00210 0.00000 0.00885 0.00968 0.66861 A31 1.88804 -0.00277 0.00000 -0.07369 -0.07281 1.81523 A32 1.47147 -0.00116 0.00000 -0.01959 -0.01842 1.45305 A33 2.27832 0.00186 0.00000 0.03675 0.03356 2.31188 A34 1.41746 -0.00506 0.00000 -0.04519 -0.04399 1.37347 A35 2.08419 -0.00033 0.00000 0.00844 0.00816 2.09234 A36 2.06047 0.00086 0.00000 -0.03993 -0.04071 2.01976 A37 1.97531 -0.00149 0.00000 0.02197 0.02027 1.99558 A38 1.84786 0.00020 0.00000 0.00358 0.00398 1.85184 A39 1.98014 0.00287 0.00000 0.03445 0.03428 2.01442 A40 1.86664 -0.00333 0.00000 -0.03822 -0.03849 1.82815 A41 1.93588 0.00037 0.00000 -0.01413 -0.01545 1.92043 A42 0.59957 0.00193 0.00000 -0.00417 -0.00427 0.59531 A43 1.50894 -0.00500 0.00000 -0.03954 -0.03855 1.47039 A44 2.03073 0.00103 0.00000 -0.04478 -0.04585 1.98487 A45 2.01074 -0.00041 0.00000 -0.00754 -0.00748 2.00326 A46 1.97585 -0.00278 0.00000 -0.06485 -0.06433 1.91152 A47 2.15010 0.00151 0.00000 0.01124 0.00792 2.15802 A48 1.47051 -0.00095 0.00000 -0.02196 -0.02009 1.45042 A49 1.86102 0.00008 0.00000 0.00773 0.00740 1.86842 A50 1.98220 -0.00123 0.00000 0.02763 0.02531 2.00751 A51 2.00479 0.00318 0.00000 0.04212 0.04184 2.04664 D1 0.01975 0.00022 0.00000 0.01091 0.01179 0.03154 D2 -3.11065 0.00038 0.00000 0.02644 0.02836 -3.08230 D3 -3.13493 0.00008 0.00000 -0.00259 -0.00244 -3.13737 D4 0.01785 0.00024 0.00000 0.01293 0.01412 0.03198 D5 -1.49908 -0.00240 0.00000 -0.21910 -0.22041 -1.71948 D6 0.78171 -0.00280 0.00000 -0.13564 -0.13352 0.64819 D7 2.82850 -0.00257 0.00000 -0.14626 -0.14574 2.68277 D8 2.47162 -0.00334 0.00000 -0.14675 -0.14528 2.32634 D9 1.65539 -0.00228 0.00000 -0.20579 -0.20636 1.44904 D10 -2.34700 -0.00267 0.00000 -0.12233 -0.11947 -2.46647 D11 -0.30021 -0.00244 0.00000 -0.13295 -0.13168 -0.43190 D12 -0.65710 -0.00321 0.00000 -0.13344 -0.13122 -0.78832 D13 2.45988 0.00321 0.00000 0.13710 0.13464 2.59452 D14 -1.71896 0.00123 0.00000 0.16995 0.17041 -1.54855 D15 0.34705 0.00256 0.00000 0.14574 0.14617 0.49322 D16 0.77912 0.00366 0.00000 0.15541 0.15371 0.93283 D17 -0.67069 0.00336 0.00000 0.15245 0.15107 -0.51962 D18 1.43366 0.00138 0.00000 0.18529 0.18684 1.62050 D19 -2.78352 0.00271 0.00000 0.16109 0.16260 -2.62092 D20 -2.35144 0.00380 0.00000 0.17075 0.17014 -2.18131 D21 2.21899 -0.00028 0.00000 0.08100 0.08114 2.30013 D22 0.19619 0.00133 0.00000 0.10109 0.10109 0.29728 D23 -2.32346 0.00073 0.00000 -0.09441 -0.09410 -2.41756 D24 -0.31754 -0.00088 0.00000 -0.11626 -0.11530 -0.43284 D25 -2.96051 0.00011 0.00000 -0.01741 -0.01823 -2.97874 D26 0.18458 -0.00028 0.00000 -0.01422 -0.01495 0.16962 D27 1.99081 0.00038 0.00000 -0.01174 -0.01202 1.97879 D28 2.38006 0.00158 0.00000 -0.00740 -0.00796 2.37210 D29 1.91278 0.00102 0.00000 -0.04665 -0.04688 1.86590 D30 -2.30529 -0.00146 0.00000 -0.05446 -0.05507 -2.36036 D31 -0.12572 0.00135 0.00000 0.00585 0.00605 -0.11967 D32 -1.14702 -0.00002 0.00000 -0.00826 -0.00839 -1.15541 D33 -0.75776 0.00119 0.00000 -0.00392 -0.00433 -0.76210 D34 -1.22504 0.00062 0.00000 -0.04317 -0.04326 -1.26830 D35 0.84007 -0.00186 0.00000 -0.05098 -0.05144 0.78863 D36 3.01964 0.00095 0.00000 0.00933 0.00967 3.02932 D37 2.95803 0.00011 0.00000 0.01951 0.02060 2.97863 D38 -0.17144 0.00041 0.00000 0.01829 0.01911 -0.15233 D39 -1.98277 -0.00020 0.00000 0.01499 0.01578 -1.96699 D40 -1.94338 -0.00100 0.00000 0.04135 0.04166 -1.90172 D41 -2.32907 -0.00108 0.00000 0.02011 0.02119 -2.30788 D42 0.08932 -0.00143 0.00000 -0.01688 -0.01735 0.07197 D43 2.31505 0.00191 0.00000 0.06367 0.06456 2.37961 D44 1.17212 0.00021 0.00000 0.01391 0.01438 1.18651 D45 1.21152 -0.00058 0.00000 0.04027 0.04026 1.25178 D46 0.82583 -0.00066 0.00000 0.01904 0.01979 0.84561 D47 -3.03897 -0.00101 0.00000 -0.01796 -0.01875 -3.05772 D48 -0.81323 0.00232 0.00000 0.06259 0.06316 -0.75007 D49 0.06584 0.00014 0.00000 0.00740 0.00685 0.07269 D50 -0.31362 -0.00158 0.00000 -0.00138 0.00029 -0.31333 D51 0.36747 0.00114 0.00000 -0.02575 -0.02720 0.34026 D52 -1.96044 0.00387 0.00000 0.05581 0.05603 -1.90441 D53 2.11043 0.00313 0.00000 -0.01703 -0.01767 2.09276 D54 -0.25780 -0.00111 0.00000 0.03979 0.04137 -0.21642 D55 -0.63726 -0.00283 0.00000 0.03100 0.03481 -0.60244 D56 0.04383 -0.00011 0.00000 0.00664 0.00732 0.05115 D57 -2.28408 0.00262 0.00000 0.08819 0.09055 -2.19352 D58 1.78680 0.00188 0.00000 0.01536 0.01685 1.80365 D59 0.50473 0.00202 0.00000 0.01977 0.01690 0.52164 D60 0.12528 0.00030 0.00000 0.01099 0.01034 0.13562 D61 0.80636 0.00302 0.00000 -0.01338 -0.01715 0.78921 D62 -1.52154 0.00575 0.00000 0.06818 0.06608 -1.45546 D63 2.54933 0.00501 0.00000 -0.00466 -0.00762 2.54171 D64 2.04716 -0.00354 0.00000 -0.04174 -0.04225 2.00491 D65 1.66770 -0.00525 0.00000 -0.05053 -0.04881 1.61889 D66 2.34879 -0.00253 0.00000 -0.07489 -0.07630 2.27248 D67 0.02088 0.00019 0.00000 0.00666 0.00693 0.02781 D68 -2.19143 -0.00055 0.00000 -0.06617 -0.06677 -2.25820 D69 -2.05945 -0.00343 0.00000 0.01096 0.01070 -2.04875 D70 -2.43891 -0.00514 0.00000 0.00218 0.00414 -2.43477 D71 -1.75782 -0.00242 0.00000 -0.02219 -0.02335 -1.78117 D72 2.19746 0.00030 0.00000 0.05937 0.05988 2.25734 D73 -0.01485 -0.00044 0.00000 -0.01347 -0.01382 -0.02868 Item Value Threshold Converged? Maximum Force 0.023612 0.000450 NO RMS Force 0.006306 0.000300 NO Maximum Displacement 0.273174 0.001800 NO RMS Displacement 0.066853 0.001200 NO Predicted change in Energy=-1.171074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627042 2.536802 0.645154 2 1 0 -1.292724 2.592017 1.493661 3 6 0 -0.102736 1.320111 0.416603 4 1 0 -0.449449 0.562444 1.100810 5 6 0 -0.449118 3.805875 -0.013634 6 1 0 -1.037914 3.991050 -0.900627 7 1 0 -0.418135 4.649719 0.668578 8 6 0 0.865297 0.796934 -0.546059 9 1 0 1.416900 -0.028246 -0.087789 10 1 0 0.393086 0.467243 -1.471146 11 6 0 2.427693 1.959975 -2.719160 12 6 0 1.715404 4.130252 -2.561147 13 8 0 1.908141 3.039218 -3.423147 14 8 0 1.432488 5.216856 -2.977801 15 8 0 2.829538 0.970983 -3.259474 16 6 0 2.363714 2.289568 -1.253273 17 1 0 3.264444 2.047468 -0.701307 18 6 0 1.939652 3.659774 -1.171065 19 1 0 2.525905 4.322125 -0.554386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079882 0.000000 3 C 1.344422 2.047894 0.000000 4 H 2.034024 2.232624 1.078151 0.000000 5 C 1.440904 2.111175 2.546391 3.429553 0.000000 6 H 2.161732 2.784750 3.121468 4.013400 1.080614 7 H 2.123348 2.383234 3.353991 4.110185 1.085562 8 C 2.583254 3.469846 1.462026 2.120312 3.326393 9 H 3.360711 4.087643 2.093269 2.290184 4.264740 10 H 3.130888 4.018296 2.129981 2.708115 3.738999 11 C 4.580693 5.655868 4.079891 4.982291 4.359273 12 C 4.278609 5.277923 4.479902 5.552097 3.358601 13 O 4.819818 5.883921 4.662900 5.670876 4.215355 14 O 4.954812 5.857520 5.391059 6.468409 3.783861 15 O 5.444801 6.497160 4.715259 5.470900 5.414950 16 C 3.551024 4.583303 3.132365 4.054449 3.427524 17 H 4.146814 5.087455 3.621695 4.387018 4.165985 18 C 3.338807 4.323092 3.487988 4.523569 2.658423 19 H 3.816719 4.665801 4.106661 5.072239 3.067521 6 7 8 9 10 6 H 0.000000 7 H 1.811180 0.000000 8 C 3.735010 4.238689 0.000000 9 H 4.779284 5.081614 1.093252 0.000000 10 H 3.845837 4.767557 1.089709 1.790916 0.000000 11 C 4.409394 5.177859 2.918239 3.449470 2.815212 12 C 3.218301 3.905503 3.986762 4.847650 4.044041 13 O 3.993536 4.974684 3.793811 4.557990 3.566618 14 O 3.452556 4.128260 5.076494 5.988616 5.090108 15 O 5.444460 6.285704 3.354275 3.612976 3.064013 16 C 3.819747 4.123410 2.230104 2.761716 2.692901 17 H 4.725200 4.712715 2.709953 2.845771 3.366670 18 C 3.008118 3.150148 3.121014 3.879208 3.560080 19 H 3.595872 3.204735 3.896750 4.513683 4.499942 11 12 13 14 15 11 C 0.000000 12 C 2.289634 0.000000 13 O 1.389352 1.403762 0.000000 14 O 3.415348 1.197644 2.273034 0.000000 15 O 1.196463 3.421979 2.270101 4.478675 0.000000 16 C 1.503845 2.349246 2.340486 3.522811 2.445506 17 H 2.186216 3.193199 3.198678 4.310860 2.809303 18 C 2.350341 1.484575 2.336228 2.438446 3.518942 19 H 3.205564 2.172743 3.202698 2.805182 4.317389 16 17 18 19 16 C 0.000000 17 H 1.083787 0.000000 18 C 1.436681 2.138990 0.000000 19 H 2.155467 2.396057 1.078283 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835824 -0.494547 -0.187440 2 1 0 3.878461 -0.775232 -0.171060 3 6 0 2.607236 0.830292 -0.183124 4 1 0 3.505827 1.425946 -0.194896 5 6 0 1.947741 -1.629213 -0.180806 6 1 0 1.541178 -1.946326 -1.130475 7 1 0 2.296810 -2.451383 0.436149 8 6 0 1.398320 1.651194 -0.136622 9 1 0 1.618397 2.584516 0.388427 10 1 0 1.001716 1.861488 -1.129571 11 6 0 -1.461184 1.082507 -0.010317 12 6 0 -1.379057 -1.205624 0.001360 13 8 0 -1.947417 -0.074758 -0.605811 14 8 0 -1.773776 -2.310942 -0.237009 15 8 0 -1.914662 2.165515 -0.240483 16 6 0 -0.328809 0.694032 0.899828 17 1 0 -0.354678 1.169978 1.873173 18 6 0 -0.305545 -0.742368 0.916199 19 1 0 -0.288021 -1.225142 1.880209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4657603 0.9281094 0.6228473 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.6026470328 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.007751970 A.U. after 17 cycles Convg = 0.5847D-08 -V/T = 2.0036 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 0.003069088 -0.008311460 -0.005855124 2 1 0.007245623 0.002673730 0.005478714 3 6 -0.005598334 0.007967589 -0.000914835 4 1 0.007043518 0.001257246 0.005361316 5 6 0.023010236 -0.002180516 -0.012203436 6 1 0.018543551 -0.001221268 -0.007020638 7 1 0.003622364 -0.002247255 -0.008730433 8 6 0.022639947 0.021153884 -0.011818427 9 1 0.002332347 0.009322527 -0.010427556 10 1 0.013567076 0.013213730 -0.002865319 11 6 -0.002024971 -0.015970936 -0.004470909 12 6 -0.012508269 0.012442345 -0.001703724 13 8 0.002718103 0.000103766 0.008821452 14 8 0.002809065 -0.010424534 0.001915488 15 8 -0.004343226 0.009499143 0.003427301 16 6 -0.027251884 -0.032691895 0.020425459 17 1 -0.012071666 -0.009959417 -0.000402802 18 6 -0.028889011 0.004768188 0.018303874 19 1 -0.013913557 0.000605132 0.002679598 ------------------------------------------------------------------- Cartesian Forces: Max 0.032691895 RMS 0.011850472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019176641 RMS 0.004523144 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02117 -0.00525 -0.00154 0.00007 0.00513 Eigenvalues --- 0.00518 0.00702 0.00869 0.01437 0.01498 Eigenvalues --- 0.01874 0.02015 0.02457 0.02577 0.03107 Eigenvalues --- 0.03205 0.03212 0.03724 0.04025 0.07849 Eigenvalues --- 0.07952 0.08891 0.09549 0.10072 0.11420 Eigenvalues --- 0.12119 0.12575 0.13916 0.14583 0.14886 Eigenvalues --- 0.16446 0.19153 0.21838 0.24169 0.25899 Eigenvalues --- 0.27610 0.29086 0.29806 0.30163 0.31050 Eigenvalues --- 0.31665 0.33200 0.35063 0.38322 0.40085 Eigenvalues --- 0.40662 0.44062 0.45101 0.55676 0.64034 Eigenvalues --- 0.65422 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 D5 1 -0.39225 -0.30885 -0.28958 -0.26775 0.21480 R10 D9 D18 R16 D14 1 -0.21125 0.20333 -0.19154 -0.19114 -0.17774 RFO step: Lambda0=1.473357000D-02 Lambda=-4.50438617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.07372864 RMS(Int)= 0.00435437 Iteration 2 RMS(Cart)= 0.00407236 RMS(Int)= 0.00164456 Iteration 3 RMS(Cart)= 0.00001218 RMS(Int)= 0.00164451 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04068 -0.00002 0.00000 -0.00163 -0.00163 2.03905 R2 2.54059 -0.00911 0.00000 0.01665 0.01745 2.55804 R3 2.72291 -0.00223 0.00000 -0.02298 -0.02259 2.70033 R4 2.03741 0.00025 0.00000 -0.00092 -0.00092 2.03649 R5 2.76283 -0.00140 0.00000 -0.01893 -0.01827 2.74456 R6 2.04206 0.00046 0.00000 0.00334 0.00550 2.04757 R7 2.05141 0.00028 0.00000 0.00594 0.00822 2.05963 R8 5.02369 -0.01682 0.00000 -0.05273 -0.05503 4.96866 R9 5.79677 -0.01473 0.00000 -0.09003 -0.09054 5.70624 R10 5.68452 -0.01548 0.00000 -0.14428 -0.14419 5.54033 R11 5.95292 -0.01229 0.00000 -0.01969 -0.01974 5.93317 R12 2.06595 -0.00060 0.00000 0.00015 0.00220 2.06815 R13 2.05925 -0.00054 0.00000 -0.00081 0.00123 2.06048 R14 4.21429 -0.01918 0.00000 -0.02800 -0.03005 4.18423 R15 5.12107 -0.01686 0.00000 -0.06875 -0.06921 5.05186 R16 5.21889 -0.01561 0.00000 -0.03030 -0.03019 5.18870 R17 5.08884 -0.01645 0.00000 -0.08727 -0.08751 5.00133 R18 2.62549 -0.00294 0.00000 -0.00380 -0.00397 2.62153 R19 2.26099 -0.01086 0.00000 -0.00510 -0.00510 2.25588 R20 2.84185 -0.00214 0.00000 -0.00163 -0.00162 2.84023 R21 2.65273 -0.00262 0.00000 -0.00222 -0.00233 2.65039 R22 2.26322 -0.01079 0.00000 -0.00513 -0.00513 2.25809 R23 2.80544 -0.00225 0.00000 -0.00284 -0.00274 2.80270 R24 2.04806 0.00047 0.00000 -0.00367 -0.00240 2.04566 R25 2.71493 0.00399 0.00000 -0.01923 -0.01982 2.69512 R26 2.03766 0.00111 0.00000 -0.00092 0.00039 2.03805 A1 2.00452 -0.00006 0.00000 -0.00070 0.00112 2.00564 A2 1.97179 -0.00166 0.00000 0.01373 0.01559 1.98738 A3 2.30661 0.00172 0.00000 -0.01341 -0.01728 2.28933 A4 1.98524 0.00019 0.00000 0.00294 0.00475 1.98999 A5 2.33782 0.00133 0.00000 -0.02280 -0.02678 2.31105 A6 1.95984 -0.00153 0.00000 0.01942 0.02134 1.98118 A7 2.04758 0.00270 0.00000 0.03740 0.03896 2.08654 A8 1.98322 0.00029 0.00000 0.00715 0.00627 1.98949 A9 1.83549 -0.00333 0.00000 -0.02523 -0.02906 1.80642 A10 1.92685 -0.00282 0.00000 -0.05709 -0.06164 1.86521 A11 1.98033 -0.00197 0.00000 0.00344 0.00281 1.98315 A12 1.93361 0.00010 0.00000 -0.02180 -0.02185 1.91176 A13 1.52306 0.00094 0.00000 0.01681 0.01872 1.54178 A14 1.90516 0.00079 0.00000 0.01929 0.01873 1.92388 A15 1.96094 0.00181 0.00000 0.04087 0.04275 2.00369 A16 1.99784 -0.00294 0.00000 -0.03376 -0.03730 1.96053 A17 2.04741 -0.00229 0.00000 -0.06469 -0.06837 1.97903 A18 1.92424 -0.00224 0.00000 0.00981 0.00906 1.93330 A19 1.49636 0.00013 0.00000 0.00068 0.00212 1.49848 A20 2.06533 0.00113 0.00000 -0.00532 -0.00596 2.05936 A21 2.13989 -0.00014 0.00000 0.00043 0.00052 2.14041 A22 1.88363 -0.00351 0.00000 -0.00718 -0.00740 1.87623 A23 2.25964 0.00365 0.00000 0.00673 0.00685 2.26649 A24 2.12230 -0.00039 0.00000 -0.00073 -0.00071 2.12158 A25 1.88381 -0.00362 0.00000 -0.00766 -0.00769 1.87613 A26 2.27702 0.00400 0.00000 0.00844 0.00844 2.28546 A27 1.92190 0.00640 0.00000 0.00789 0.00798 1.92988 A28 1.76299 -0.00289 0.00000 -0.02604 -0.02570 1.73729 A29 2.00630 0.00073 0.00000 -0.00205 -0.00365 2.00266 A30 0.66861 0.00142 0.00000 0.00979 0.01034 0.67895 A31 1.81523 -0.00301 0.00000 -0.05930 -0.05843 1.75680 A32 1.45305 -0.00060 0.00000 -0.01677 -0.01541 1.43763 A33 2.31188 0.00190 0.00000 0.02726 0.02377 2.33565 A34 1.37347 -0.00405 0.00000 -0.02663 -0.02507 1.34841 A35 2.09234 0.00040 0.00000 0.00860 0.00822 2.10057 A36 2.01976 0.00032 0.00000 -0.04115 -0.04249 1.97727 A37 1.99558 -0.00064 0.00000 0.01326 0.01170 2.00728 A38 1.85184 0.00037 0.00000 0.00457 0.00487 1.85671 A39 2.01442 0.00152 0.00000 0.02837 0.02902 2.04344 A40 1.82815 -0.00297 0.00000 -0.03678 -0.03660 1.79155 A41 1.92043 0.00026 0.00000 -0.00490 -0.00630 1.91413 A42 0.59531 0.00114 0.00000 0.00913 0.00946 0.60476 A43 1.47039 -0.00410 0.00000 -0.04353 -0.04175 1.42864 A44 1.98487 0.00023 0.00000 -0.04323 -0.04512 1.93975 A45 2.00326 0.00031 0.00000 0.01262 0.01244 2.01569 A46 1.91152 -0.00302 0.00000 -0.07076 -0.07007 1.84145 A47 2.15802 0.00108 0.00000 0.02712 0.02341 2.18143 A48 1.45042 -0.00030 0.00000 -0.01571 -0.01379 1.43663 A49 1.86842 0.00051 0.00000 0.00556 0.00542 1.87385 A50 2.00751 -0.00049 0.00000 0.01764 0.01571 2.02322 A51 2.04664 0.00181 0.00000 0.03065 0.03121 2.07785 D1 0.03154 0.00026 0.00000 0.00601 0.00574 0.03729 D2 -3.08230 0.00083 0.00000 0.02795 0.02921 -3.05309 D3 -3.13737 -0.00024 0.00000 -0.01247 -0.01452 3.13129 D4 0.03198 0.00033 0.00000 0.00947 0.00894 0.04092 D5 -1.71948 -0.00448 0.00000 -0.22490 -0.22684 -1.94632 D6 0.64819 -0.00419 0.00000 -0.16770 -0.16573 0.48247 D7 2.68277 -0.00362 0.00000 -0.16031 -0.16069 2.52208 D8 2.32634 -0.00433 0.00000 -0.17243 -0.17115 2.15519 D9 1.44904 -0.00401 0.00000 -0.20652 -0.20657 1.24247 D10 -2.46647 -0.00372 0.00000 -0.14932 -0.14546 -2.61193 D11 -0.43190 -0.00314 0.00000 -0.14193 -0.14042 -0.57232 D12 -0.78832 -0.00385 0.00000 -0.15405 -0.15088 -0.93921 D13 2.59452 0.00401 0.00000 0.13242 0.12834 2.72287 D14 -1.54855 0.00293 0.00000 0.18625 0.18594 -1.36261 D15 0.49322 0.00336 0.00000 0.14454 0.14288 0.63609 D16 0.93283 0.00433 0.00000 0.14661 0.14366 1.07649 D17 -0.51962 0.00455 0.00000 0.15430 0.15191 -0.36770 D18 1.62050 0.00348 0.00000 0.20813 0.20950 1.83000 D19 -2.62092 0.00390 0.00000 0.16642 0.16645 -2.45448 D20 -2.18131 0.00487 0.00000 0.16850 0.16723 -2.01408 D21 2.30013 0.00137 0.00000 0.10868 0.10925 2.40938 D22 0.29728 0.00222 0.00000 0.12372 0.12428 0.42156 D23 -2.41756 -0.00087 0.00000 -0.09356 -0.09367 -2.51122 D24 -0.43284 -0.00185 0.00000 -0.10449 -0.10440 -0.53724 D25 -2.97874 -0.00041 0.00000 -0.01986 -0.02130 -3.00004 D26 0.16962 -0.00051 0.00000 -0.01701 -0.01815 0.15147 D27 1.97879 0.00029 0.00000 -0.00303 -0.00380 1.97499 D28 2.37210 0.00098 0.00000 0.00063 -0.00091 2.37119 D29 1.86590 0.00001 0.00000 -0.04036 -0.04104 1.82486 D30 -2.36036 -0.00120 0.00000 -0.04155 -0.04217 -2.40253 D31 -0.11967 0.00063 0.00000 0.00911 0.00972 -0.10995 D32 -1.15541 0.00020 0.00000 0.00013 -0.00031 -1.15572 D33 -0.76210 0.00088 0.00000 0.00378 0.00258 -0.75952 D34 -1.26830 -0.00008 0.00000 -0.03721 -0.03755 -1.30585 D35 0.78863 -0.00129 0.00000 -0.03840 -0.03868 0.74995 D36 3.02932 0.00054 0.00000 0.01226 0.01321 3.04252 D37 2.97863 0.00059 0.00000 0.02219 0.02362 3.00225 D38 -0.15233 0.00066 0.00000 0.01827 0.01941 -0.13292 D39 -1.96699 -0.00004 0.00000 0.00799 0.00855 -1.95844 D40 -1.90172 0.00002 0.00000 0.04513 0.04591 -1.85581 D41 -2.30788 -0.00033 0.00000 0.00419 0.00595 -2.30194 D42 0.07197 -0.00092 0.00000 -0.01263 -0.01330 0.05867 D43 2.37961 0.00164 0.00000 0.04966 0.05032 2.42994 D44 1.18651 0.00008 0.00000 0.00369 0.00389 1.19040 D45 1.25178 0.00014 0.00000 0.04083 0.04125 1.29303 D46 0.84561 -0.00021 0.00000 -0.00011 0.00129 0.84690 D47 -3.05772 -0.00080 0.00000 -0.01692 -0.01796 -3.07568 D48 -0.75007 0.00176 0.00000 0.04536 0.04566 -0.70441 D49 0.07269 0.00007 0.00000 -0.01072 -0.01093 0.06176 D50 -0.31333 -0.00120 0.00000 -0.02881 -0.02653 -0.33987 D51 0.34026 0.00013 0.00000 -0.04423 -0.04657 0.29369 D52 -1.90441 0.00315 0.00000 0.03186 0.03201 -1.87240 D53 2.09276 0.00181 0.00000 -0.02450 -0.02486 2.06790 D54 -0.21642 -0.00016 0.00000 0.02655 0.02839 -0.18803 D55 -0.60244 -0.00144 0.00000 0.00847 0.01279 -0.58966 D56 0.05115 -0.00011 0.00000 -0.00695 -0.00725 0.04390 D57 -2.19352 0.00292 0.00000 0.06913 0.07133 -2.12219 D58 1.80365 0.00158 0.00000 0.01278 0.01445 1.81810 D59 0.52164 0.00152 0.00000 -0.00195 -0.00408 0.51756 D60 0.13562 0.00024 0.00000 -0.02003 -0.01968 0.11594 D61 0.78921 0.00158 0.00000 -0.03545 -0.03972 0.74950 D62 -1.45546 0.00460 0.00000 0.04064 0.03887 -1.41659 D63 2.54171 0.00326 0.00000 -0.01572 -0.01801 2.52370 D64 2.00491 -0.00284 0.00000 -0.04032 -0.04062 1.96429 D65 1.61889 -0.00411 0.00000 -0.05840 -0.05622 1.56267 D66 2.27248 -0.00278 0.00000 -0.07382 -0.07626 2.19622 D67 0.02781 0.00025 0.00000 0.00226 0.00232 0.03013 D68 -2.25820 -0.00110 0.00000 -0.05409 -0.05455 -2.31276 D69 -2.04875 -0.00227 0.00000 0.00186 0.00193 -2.04682 D70 -2.43477 -0.00355 0.00000 -0.01623 -0.01367 -2.44844 D71 -1.78117 -0.00222 0.00000 -0.03165 -0.03371 -1.81488 D72 2.25734 0.00081 0.00000 0.04444 0.04487 2.30221 D73 -0.02868 -0.00053 0.00000 -0.01192 -0.01200 -0.04068 Item Value Threshold Converged? Maximum Force 0.019177 0.000450 NO RMS Force 0.004523 0.000300 NO Maximum Displacement 0.297140 0.001800 NO RMS Displacement 0.075127 0.001200 NO Predicted change in Energy=-2.449634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575629 2.556781 0.662319 2 1 0 -1.135485 2.654576 1.579531 3 6 0 -0.054209 1.327374 0.440824 4 1 0 -0.302640 0.602516 1.198599 5 6 0 -0.472789 3.770668 -0.084544 6 1 0 -0.987057 3.859029 -1.034149 7 1 0 -0.524548 4.672189 0.525773 8 6 0 0.822193 0.806896 -0.593763 9 1 0 1.355570 -0.076339 -0.228865 10 1 0 0.332552 0.597254 -1.545176 11 6 0 2.417185 1.957984 -2.690355 12 6 0 1.713721 4.133641 -2.515193 13 8 0 1.918504 3.051354 -3.383412 14 8 0 1.422440 5.217665 -2.924961 15 8 0 2.801855 0.969450 -3.237985 16 6 0 2.348072 2.282252 -1.224394 17 1 0 3.218167 1.991313 -0.649825 18 6 0 1.935225 3.644306 -1.132749 19 1 0 2.472017 4.311260 -0.476883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079019 0.000000 3 C 1.353654 2.056034 0.000000 4 H 2.044816 2.247152 1.077664 0.000000 5 C 1.428952 2.110444 2.533951 3.422367 0.000000 6 H 2.177872 2.881678 3.074903 4.007302 1.083526 7 H 2.120425 2.356780 3.378789 4.130881 1.089910 8 C 2.567829 3.459715 1.452359 2.125930 3.274176 9 H 3.384828 4.115040 2.099136 2.290885 4.261830 10 H 3.088296 4.018893 2.151012 2.816344 3.585049 11 C 4.533864 5.598092 4.038532 4.935454 4.292788 12 C 4.221871 5.203112 4.442831 5.506978 3.289472 13 O 4.778414 5.840812 4.635567 5.650231 4.137418 14 O 4.892970 5.779520 5.351949 6.424892 3.708593 15 O 5.398091 6.445988 4.671065 5.427320 5.339879 16 C 3.490427 4.487292 3.075012 3.964679 3.387019 17 H 4.053933 4.936014 3.512660 4.212067 4.136280 18 C 3.272517 4.214889 3.435425 4.437984 2.629302 19 H 3.696502 4.470740 4.015916 4.925520 3.019612 6 7 8 9 10 6 H 0.000000 7 H 1.818928 0.000000 8 C 3.575310 4.243531 0.000000 9 H 4.650109 5.162639 1.094416 0.000000 10 H 3.555516 4.650649 1.090360 1.798046 0.000000 11 C 4.236255 5.134606 2.874840 3.365180 2.740204 12 C 3.092427 3.814099 3.943850 4.804113 3.918494 13 O 3.822782 4.886444 3.744547 4.477781 3.452095 14 O 3.350632 3.999484 5.024904 5.941371 4.943668 15 O 5.249992 6.240281 3.307174 3.498603 3.016884 16 C 3.693982 4.126358 2.214200 2.745741 2.646590 17 H 4.617357 4.751531 2.673328 2.814545 3.327436 18 C 2.931818 3.139700 3.095197 3.872494 3.467446 19 H 3.532740 3.180408 3.875068 4.534203 4.417285 11 12 13 14 15 11 C 0.000000 12 C 2.293257 0.000000 13 O 1.387252 1.402528 0.000000 14 O 3.416149 1.194931 2.269176 0.000000 15 O 1.193763 3.423239 2.266226 4.477510 0.000000 16 C 1.502986 2.344399 2.331824 3.516443 2.446205 17 H 2.192361 3.214425 3.207071 4.337076 2.813555 18 C 2.345656 1.483127 2.327521 2.439350 3.512538 19 H 3.231157 2.182034 3.215844 2.813586 4.347433 16 17 18 19 16 C 0.000000 17 H 1.082516 0.000000 18 C 1.426195 2.147450 0.000000 19 H 2.165874 2.443114 1.078487 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801120 -0.508478 -0.148703 2 1 0 3.828308 -0.805485 -0.003953 3 6 0 2.587546 0.828201 -0.141269 4 1 0 3.484180 1.415040 -0.027127 5 6 0 1.892909 -1.605538 -0.264954 6 1 0 1.410851 -1.801799 -1.215286 7 1 0 2.218114 -2.506958 0.254264 8 6 0 1.376159 1.627007 -0.202900 9 1 0 1.549481 2.612182 0.241101 10 1 0 0.941412 1.722549 -1.198265 11 6 0 -1.440278 1.086771 -0.001581 12 6 0 -1.359380 -1.204930 0.022724 13 8 0 -1.938646 -0.074990 -0.572903 14 8 0 -1.748184 -2.308453 -0.220028 15 8 0 -1.886379 2.166851 -0.245488 16 6 0 -0.302894 0.695367 0.899601 17 1 0 -0.278694 1.205720 1.853957 18 6 0 -0.282230 -0.730450 0.925099 19 1 0 -0.205694 -1.236216 1.874561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4766360 0.9527395 0.6356906 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.1657605761 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.031909557 A.U. after 16 cycles Convg = 0.6565D-08 -V/T = 2.0035 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 -0.001040069 0.002176441 -0.008275555 2 1 0.009700373 0.002964216 0.005031804 3 6 -0.000269512 -0.001473647 -0.007585293 4 1 0.009406158 0.002702155 0.005421757 5 6 0.015025838 -0.003981894 -0.005938681 6 1 0.020776692 -0.002644287 -0.003013276 7 1 0.002441777 -0.005682735 -0.009959132 8 6 0.010999294 0.015118521 -0.003450714 9 1 -0.000037115 0.010225488 -0.009735331 10 1 0.013805895 0.014750965 -0.000116067 11 6 -0.003984028 -0.009964099 -0.002285711 12 6 -0.010726980 0.006440798 -0.000372738 13 8 0.001226945 -0.000075348 0.004546181 14 8 0.002167930 -0.005987571 0.001134801 15 8 -0.002173063 0.005567083 0.002209736 16 6 -0.020727864 -0.021144289 0.016277832 17 1 -0.012513885 -0.008397296 -0.000143372 18 6 -0.019796463 0.000800161 0.014171923 19 1 -0.014281921 -0.001394663 0.002081834 ------------------------------------------------------------------- Cartesian Forces: Max 0.021144289 RMS 0.009150494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014603191 RMS 0.003997857 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02475 -0.00417 -0.00108 0.00317 0.00512 Eigenvalues --- 0.00531 0.00701 0.00890 0.01433 0.01477 Eigenvalues --- 0.01873 0.01963 0.02448 0.02573 0.03092 Eigenvalues --- 0.03173 0.03198 0.03701 0.04018 0.07760 Eigenvalues --- 0.07851 0.08685 0.09300 0.09694 0.11147 Eigenvalues --- 0.11891 0.12405 0.13717 0.14492 0.14854 Eigenvalues --- 0.16184 0.19118 0.21788 0.24057 0.25845 Eigenvalues --- 0.27402 0.28902 0.29705 0.30071 0.30847 Eigenvalues --- 0.31462 0.33042 0.34844 0.38167 0.40026 Eigenvalues --- 0.40639 0.44011 0.44592 0.55639 0.64030 Eigenvalues --- 0.65409 Eigenvectors required to have negative eigenvalues: R8 R14 R11 D5 R9 1 -0.35279 -0.28818 -0.26957 0.23556 -0.22929 D9 D18 D14 R16 R10 1 0.22220 -0.21935 -0.20349 -0.18056 -0.17008 RFO step: Lambda0=2.767055161D-03 Lambda=-4.26197835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04420857 RMS(Int)= 0.00132141 Iteration 2 RMS(Cart)= 0.00117876 RMS(Int)= 0.00053238 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00053238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03905 -0.00049 0.00000 -0.00152 -0.00152 2.03753 R2 2.55804 -0.00396 0.00000 0.00644 0.00665 2.56468 R3 2.70033 -0.00879 0.00000 -0.01762 -0.01755 2.68277 R4 2.03649 -0.00017 0.00000 -0.00042 -0.00042 2.03607 R5 2.74456 -0.00978 0.00000 -0.02276 -0.02256 2.72200 R6 2.04757 -0.00253 0.00000 0.00185 0.00244 2.05001 R7 2.05963 -0.00281 0.00000 0.00347 0.00409 2.06373 R8 4.96866 -0.01314 0.00000 -0.13706 -0.13772 4.83094 R9 5.70624 -0.01287 0.00000 -0.13652 -0.13680 5.56944 R10 5.54033 -0.01424 0.00000 -0.15466 -0.15441 5.38593 R11 5.93317 -0.01128 0.00000 -0.11237 -0.11236 5.82081 R12 2.06815 -0.00264 0.00000 -0.00452 -0.00415 2.06400 R13 2.06048 -0.00239 0.00000 -0.00419 -0.00374 2.05675 R14 4.18423 -0.01418 0.00000 0.01305 0.01242 4.19665 R15 5.05186 -0.01405 0.00000 -0.01220 -0.01227 5.03958 R16 5.18870 -0.01356 0.00000 0.00340 0.00369 5.19239 R17 5.00133 -0.01460 0.00000 -0.02740 -0.02772 4.97361 R18 2.62153 -0.00237 0.00000 -0.00043 -0.00046 2.62106 R19 2.25588 -0.00632 0.00000 -0.00330 -0.00330 2.25258 R20 2.84023 -0.00113 0.00000 -0.00364 -0.00361 2.83663 R21 2.65039 -0.00220 0.00000 -0.00455 -0.00462 2.64578 R22 2.25809 -0.00635 0.00000 -0.00383 -0.00383 2.25426 R23 2.80270 -0.00114 0.00000 0.00197 0.00198 2.80468 R24 2.04566 -0.00139 0.00000 -0.00390 -0.00352 2.04214 R25 2.69512 -0.00364 0.00000 -0.01504 -0.01518 2.67993 R26 2.03805 -0.00120 0.00000 -0.00014 0.00022 2.03826 A1 2.00564 -0.00003 0.00000 0.00145 0.00189 2.00752 A2 1.98738 -0.00085 0.00000 0.00838 0.00878 1.99615 A3 2.28933 0.00086 0.00000 -0.01010 -0.01099 2.27833 A4 1.98999 0.00053 0.00000 0.00731 0.00766 1.99765 A5 2.31105 0.00063 0.00000 -0.01991 -0.02077 2.29028 A6 1.98118 -0.00118 0.00000 0.01225 0.01270 1.99388 A7 2.08654 0.00179 0.00000 0.01040 0.01165 2.09819 A8 1.98949 0.00045 0.00000 -0.00106 -0.00156 1.98793 A9 1.80642 -0.00296 0.00000 -0.00316 -0.00448 1.80195 A10 1.86521 -0.00312 0.00000 -0.02454 -0.02634 1.83887 A11 1.98315 -0.00094 0.00000 -0.00241 -0.00234 1.98080 A12 1.91176 0.00002 0.00000 0.00694 0.00696 1.91872 A13 1.54178 0.00122 0.00000 0.00742 0.00789 1.54967 A14 1.92388 0.00088 0.00000 0.01952 0.01930 1.94318 A15 2.00369 0.00166 0.00000 0.02535 0.02518 2.02887 A16 1.96053 -0.00240 0.00000 -0.03317 -0.03391 1.92663 A17 1.97903 -0.00256 0.00000 -0.04282 -0.04360 1.93543 A18 1.93330 -0.00094 0.00000 0.00814 0.00742 1.94072 A19 1.49848 0.00008 0.00000 0.00015 0.00073 1.49921 A20 2.05936 0.00054 0.00000 -0.01077 -0.01096 2.04840 A21 2.14041 -0.00009 0.00000 -0.00081 -0.00080 2.13961 A22 1.87623 -0.00159 0.00000 -0.00238 -0.00239 1.87384 A23 2.26649 0.00168 0.00000 0.00318 0.00319 2.26968 A24 2.12158 -0.00028 0.00000 0.00151 0.00153 2.12311 A25 1.87613 -0.00183 0.00000 -0.00282 -0.00287 1.87325 A26 2.28546 0.00211 0.00000 0.00134 0.00136 2.28682 A27 1.92988 0.00217 0.00000 0.00158 0.00161 1.93149 A28 1.73729 -0.00242 0.00000 -0.00581 -0.00560 1.73169 A29 2.00266 0.00039 0.00000 -0.00659 -0.00726 1.99540 A30 0.67895 0.00085 0.00000 0.00185 0.00178 0.68073 A31 1.75680 -0.00301 0.00000 -0.01859 -0.01842 1.73839 A32 1.43763 -0.00038 0.00000 -0.00735 -0.00695 1.43068 A33 2.33565 0.00134 0.00000 0.00120 0.00030 2.33595 A34 1.34841 -0.00296 0.00000 -0.00405 -0.00367 1.34474 A35 2.10057 0.00049 0.00000 -0.00088 -0.00091 2.09965 A36 1.97727 -0.00052 0.00000 -0.02020 -0.02079 1.95648 A37 2.00728 -0.00012 0.00000 0.00497 0.00458 2.01185 A38 1.85671 0.00052 0.00000 0.00363 0.00359 1.86030 A39 2.04344 0.00117 0.00000 0.01327 0.01362 2.05706 A40 1.79155 -0.00264 0.00000 -0.02439 -0.02420 1.76735 A41 1.91413 -0.00024 0.00000 0.00550 0.00510 1.91923 A42 0.60476 0.00032 0.00000 0.01405 0.01455 0.61932 A43 1.42864 -0.00302 0.00000 -0.02944 -0.02879 1.39985 A44 1.93975 -0.00085 0.00000 -0.02124 -0.02201 1.91774 A45 2.01569 0.00046 0.00000 0.02006 0.02002 2.03572 A46 1.84145 -0.00318 0.00000 -0.04526 -0.04508 1.79637 A47 2.18143 0.00031 0.00000 0.02686 0.02588 2.20732 A48 1.43663 0.00015 0.00000 -0.00341 -0.00299 1.43364 A49 1.87385 0.00089 0.00000 0.00157 0.00164 1.87549 A50 2.02322 -0.00018 0.00000 0.00615 0.00571 2.02893 A51 2.07785 0.00134 0.00000 0.00973 0.00998 2.08783 D1 0.03729 0.00017 0.00000 -0.00490 -0.00547 0.03182 D2 -3.05309 0.00093 0.00000 0.00408 0.00398 -3.04910 D3 3.13129 -0.00046 0.00000 -0.01232 -0.01361 3.11768 D4 0.04092 0.00030 0.00000 -0.00334 -0.00417 0.03675 D5 -1.94632 -0.00613 0.00000 -0.09807 -0.09880 -2.04512 D6 0.48247 -0.00478 0.00000 -0.08987 -0.08939 0.39307 D7 2.52208 -0.00434 0.00000 -0.08146 -0.08193 2.44015 D8 2.15519 -0.00471 0.00000 -0.09345 -0.09341 2.06179 D9 1.24247 -0.00553 0.00000 -0.09057 -0.09055 1.15191 D10 -2.61193 -0.00418 0.00000 -0.08237 -0.08114 -2.69308 D11 -0.57232 -0.00373 0.00000 -0.07396 -0.07368 -0.64600 D12 -0.93921 -0.00411 0.00000 -0.08595 -0.08516 -1.02436 D13 2.72287 0.00410 0.00000 0.04881 0.04730 2.77016 D14 -1.36261 0.00488 0.00000 0.09621 0.09597 -1.26664 D15 0.63609 0.00409 0.00000 0.06189 0.06077 0.69687 D16 1.07649 0.00463 0.00000 0.05685 0.05592 1.13241 D17 -0.36770 0.00481 0.00000 0.05786 0.05684 -0.31086 D18 1.83000 0.00559 0.00000 0.10527 0.10551 1.93552 D19 -2.45448 0.00481 0.00000 0.07094 0.07032 -2.38416 D20 -2.01408 0.00535 0.00000 0.06590 0.06546 -1.94862 D21 2.40938 0.00232 0.00000 0.06836 0.06839 2.47776 D22 0.42156 0.00270 0.00000 0.07632 0.07631 0.49787 D23 -2.51122 -0.00191 0.00000 -0.03325 -0.03352 -2.54475 D24 -0.53724 -0.00254 0.00000 -0.03484 -0.03524 -0.57248 D25 -3.00004 -0.00097 0.00000 -0.01059 -0.01110 -3.01114 D26 0.15147 -0.00090 0.00000 -0.01034 -0.01072 0.14075 D27 1.97499 0.00005 0.00000 0.00122 0.00083 1.97582 D28 2.37119 0.00034 0.00000 0.00027 -0.00029 2.37091 D29 1.82486 -0.00080 0.00000 -0.01293 -0.01323 1.81163 D30 -2.40253 -0.00147 0.00000 -0.01560 -0.01580 -2.41832 D31 -0.10995 0.00049 0.00000 0.00969 0.00997 -0.09999 D32 -1.15572 0.00014 0.00000 0.00153 0.00128 -1.15444 D33 -0.75952 0.00043 0.00000 0.00058 0.00016 -0.75935 D34 -1.30585 -0.00071 0.00000 -0.01261 -0.01278 -1.31862 D35 0.74995 -0.00138 0.00000 -0.01529 -0.01534 0.73460 D36 3.04252 0.00058 0.00000 0.01000 0.01042 3.05294 D37 3.00225 0.00112 0.00000 0.01039 0.01083 3.01308 D38 -0.13292 0.00106 0.00000 0.00696 0.00732 -0.12560 D39 -1.95844 0.00020 0.00000 0.00377 0.00383 -1.95461 D40 -1.85581 0.00087 0.00000 0.03008 0.03050 -1.82531 D41 -2.30194 0.00038 0.00000 -0.00285 -0.00246 -2.30440 D42 0.05867 -0.00091 0.00000 -0.00052 -0.00069 0.05798 D43 2.42994 0.00179 0.00000 0.02115 0.02131 2.45125 D44 1.19040 0.00015 0.00000 -0.00010 -0.00013 1.19026 D45 1.29303 0.00082 0.00000 0.02621 0.02654 1.31957 D46 0.84690 0.00032 0.00000 -0.00672 -0.00642 0.84047 D47 -3.07568 -0.00096 0.00000 -0.00439 -0.00465 -3.08033 D48 -0.70441 0.00173 0.00000 0.01728 0.01735 -0.68706 D49 0.06176 -0.00004 0.00000 -0.02239 -0.02231 0.03945 D50 -0.33987 -0.00058 0.00000 -0.03593 -0.03515 -0.37502 D51 0.29369 -0.00084 0.00000 -0.04025 -0.04115 0.25254 D52 -1.87240 0.00269 0.00000 0.00257 0.00258 -1.86982 D53 2.06790 0.00070 0.00000 -0.01789 -0.01791 2.04999 D54 -0.18803 0.00065 0.00000 -0.00478 -0.00426 -0.19230 D55 -0.58966 0.00010 0.00000 -0.01832 -0.01710 -0.60676 D56 0.04390 -0.00015 0.00000 -0.02263 -0.02311 0.02079 D57 -2.12219 0.00338 0.00000 0.02018 0.02063 -2.10156 D58 1.81810 0.00138 0.00000 -0.00027 0.00014 1.81824 D59 0.51756 0.00076 0.00000 -0.02233 -0.02252 0.49504 D60 0.11594 0.00022 0.00000 -0.03587 -0.03536 0.08058 D61 0.74950 -0.00004 0.00000 -0.04018 -0.04136 0.70813 D62 -1.41659 0.00349 0.00000 0.00263 0.00237 -1.41422 D63 2.52370 0.00150 0.00000 -0.01782 -0.01812 2.50558 D64 1.96429 -0.00245 0.00000 -0.03031 -0.03030 1.93399 D65 1.56267 -0.00300 0.00000 -0.04384 -0.04315 1.51952 D66 2.19622 -0.00325 0.00000 -0.04816 -0.04915 2.14708 D67 0.03013 0.00028 0.00000 -0.00535 -0.00541 0.02472 D68 -2.31276 -0.00172 0.00000 -0.02580 -0.02590 -2.33866 D69 -2.04682 -0.00118 0.00000 -0.00923 -0.00905 -2.05587 D70 -2.44844 -0.00173 0.00000 -0.02277 -0.02189 -2.47033 D71 -1.81488 -0.00198 0.00000 -0.02709 -0.02790 -1.84278 D72 2.30221 0.00155 0.00000 0.01573 0.01584 2.31805 D73 -0.04068 -0.00045 0.00000 -0.00473 -0.00465 -0.04533 Item Value Threshold Converged? Maximum Force 0.014603 0.000450 NO RMS Force 0.003998 0.000300 NO Maximum Displacement 0.197794 0.001800 NO RMS Displacement 0.044337 0.001200 NO Predicted change in Energy=-1.616671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534677 2.571313 0.654735 2 1 0 -1.047659 2.708607 1.593109 3 6 0 -0.026672 1.328813 0.454639 4 1 0 -0.229906 0.630466 1.249552 5 6 0 -0.451088 3.742004 -0.143974 6 1 0 -0.929354 3.774285 -1.117137 7 1 0 -0.550775 4.671187 0.421104 8 6 0 0.792470 0.797433 -0.604349 9 1 0 1.321625 -0.102705 -0.283893 10 1 0 0.300247 0.644290 -1.562911 11 6 0 2.401809 1.968603 -2.675949 12 6 0 1.698156 4.141130 -2.476664 13 8 0 1.910424 3.072833 -3.356392 14 8 0 1.401163 5.227093 -2.870997 15 8 0 2.779678 0.985879 -3.234845 16 6 0 2.332352 2.279000 -1.208957 17 1 0 3.189523 1.965966 -0.630095 18 6 0 1.917085 3.630642 -1.100350 19 1 0 2.430742 4.293331 -0.421835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078213 0.000000 3 C 1.357171 2.059698 0.000000 4 H 2.052700 2.259518 1.077441 0.000000 5 C 1.419662 2.107430 2.522292 3.416505 0.000000 6 H 2.177715 2.914635 3.043952 3.996754 1.084816 7 H 2.112892 2.339275 3.383381 4.137234 1.092077 8 C 2.548188 3.444921 1.440421 2.123695 3.229378 9 H 3.387809 4.127968 2.100614 2.301357 4.236022 10 H 3.054255 4.004837 2.155448 2.862028 3.489086 11 C 4.481035 5.538167 4.013407 4.911832 4.206528 12 C 4.153978 5.114164 4.413241 5.470545 3.196873 13 O 4.724318 5.777583 4.617131 5.635680 4.042791 14 O 4.819900 5.680470 5.319319 6.385005 3.615658 15 O 5.350457 6.397300 4.648172 5.412369 5.252387 16 C 3.432004 4.411417 3.038980 3.914984 3.319956 17 H 3.985838 4.842299 3.453479 4.124212 4.079789 18 C 3.195879 4.110301 3.390368 4.374090 2.556423 19 H 3.594170 4.320951 3.949108 4.825884 2.947221 6 7 8 9 10 6 H 0.000000 7 H 1.820423 0.000000 8 C 3.476964 4.226326 0.000000 9 H 4.559852 5.176190 1.092221 0.000000 10 H 3.392271 4.569076 1.088383 1.799195 0.000000 11 C 4.097198 5.060974 2.872828 3.343508 2.721989 12 C 2.981057 3.706172 3.937783 4.791675 3.875175 13 O 3.683834 4.783483 3.741791 4.457687 3.421558 14 O 3.258525 3.867431 5.012992 5.925047 4.891338 15 O 5.100668 6.167608 3.302124 3.466851 3.009921 16 C 3.589294 4.085594 2.220772 2.747696 2.631921 17 H 4.524641 4.734245 2.666832 2.808611 3.311327 18 C 2.850110 3.080242 3.088341 3.867694 3.427306 19 H 3.470316 3.121340 3.865042 4.535890 4.376821 11 12 13 14 15 11 C 0.000000 12 C 2.292316 0.000000 13 O 1.387006 1.400085 0.000000 14 O 3.414249 1.192904 2.266229 0.000000 15 O 1.192014 3.420547 2.264013 4.474437 0.000000 16 C 1.501078 2.340258 2.328018 3.510091 2.444686 17 H 2.192264 3.219524 3.208418 4.342215 2.813054 18 C 2.340907 1.484172 2.323988 2.439267 3.506410 19 H 3.238245 2.186817 3.220554 2.816086 4.355919 16 17 18 19 16 C 0.000000 17 H 1.080655 0.000000 18 C 1.418160 2.147414 0.000000 19 H 2.164895 2.456776 1.078602 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749925 -0.549639 -0.133592 2 1 0 3.754391 -0.888446 0.063390 3 6 0 2.585613 0.797489 -0.120836 4 1 0 3.490368 1.355576 0.054765 5 6 0 1.802807 -1.593143 -0.305368 6 1 0 1.287828 -1.712566 -1.252660 7 1 0 2.099815 -2.539780 0.151027 8 6 0 1.402214 1.610547 -0.236238 9 1 0 1.563869 2.608524 0.177109 10 1 0 0.948452 1.662566 -1.224150 11 6 0 -1.414500 1.099095 0.003931 12 6 0 -1.350660 -1.192141 0.033513 13 8 0 -1.930218 -0.061223 -0.554173 14 8 0 -1.743133 -2.292784 -0.206424 15 8 0 -1.850390 2.180199 -0.245292 16 6 0 -0.276179 0.699100 0.896940 17 1 0 -0.224565 1.222439 1.841010 18 6 0 -0.261333 -0.718733 0.923467 19 1 0 -0.157554 -1.233299 1.865717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4860048 0.9759115 0.6474399 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4068309505 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.047837552 A.U. after 15 cycles Convg = 0.7222D-08 -V/T = 2.0034 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 -0.003293084 0.002786002 -0.007033721 2 1 0.009965756 0.002869985 0.004550076 3 6 0.000119366 -0.004304370 -0.007992761 4 1 0.009907737 0.003258018 0.004983829 5 6 0.013148978 -0.001336890 -0.005448501 6 1 0.020462253 -0.002784877 -0.000754531 7 1 0.003168615 -0.007038189 -0.010693659 8 6 0.008318054 0.013046305 -0.002071844 9 1 -0.000373083 0.009405230 -0.008522228 10 1 0.013326224 0.014735968 0.000098221 11 6 -0.004757495 -0.007505075 -0.001067844 12 6 -0.009729499 0.003716314 0.000332510 13 8 0.000601201 -0.000135456 0.002763788 14 8 0.001511018 -0.002932081 0.000370857 15 8 -0.000891069 0.002934645 0.001042679 16 6 -0.017035520 -0.018760667 0.013988837 17 1 -0.011988791 -0.008087816 0.000438093 18 6 -0.018171391 0.002060542 0.013516470 19 1 -0.014289268 -0.001927589 0.001499729 ------------------------------------------------------------------- Cartesian Forces: Max 0.020462253 RMS 0.008387611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013537315 RMS 0.003706776 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02506 -0.00342 -0.00084 0.00416 0.00509 Eigenvalues --- 0.00565 0.00701 0.00942 0.01431 0.01465 Eigenvalues --- 0.01876 0.01940 0.02444 0.02578 0.03083 Eigenvalues --- 0.03154 0.03195 0.03692 0.04013 0.07721 Eigenvalues --- 0.07793 0.08584 0.09165 0.09498 0.10983 Eigenvalues --- 0.11766 0.12318 0.13595 0.14451 0.14837 Eigenvalues --- 0.16041 0.19101 0.21763 0.23994 0.25813 Eigenvalues --- 0.27308 0.28809 0.29672 0.30039 0.30744 Eigenvalues --- 0.31358 0.32967 0.34726 0.38080 0.39983 Eigenvalues --- 0.40626 0.43953 0.44313 0.55601 0.64029 Eigenvalues --- 0.65438 Eigenvectors required to have negative eigenvalues: R8 R14 R11 D5 D18 1 -0.34389 -0.28956 -0.25549 0.23776 -0.22503 D9 R9 D14 R16 R15 1 0.22396 -0.22101 -0.20962 -0.18047 -0.16919 RFO step: Lambda0=1.098666187D-03 Lambda=-3.97993067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.03608391 RMS(Int)= 0.00087955 Iteration 2 RMS(Cart)= 0.00076238 RMS(Int)= 0.00036427 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00036427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03753 -0.00042 0.00000 -0.00125 -0.00125 2.03628 R2 2.56468 -0.00176 0.00000 0.00586 0.00596 2.57064 R3 2.68277 -0.00722 0.00000 -0.01071 -0.01066 2.67212 R4 2.03607 -0.00030 0.00000 -0.00041 -0.00041 2.03566 R5 2.72200 -0.00982 0.00000 -0.02212 -0.02203 2.69997 R6 2.05001 -0.00355 0.00000 -0.00131 -0.00105 2.04896 R7 2.06373 -0.00390 0.00000 -0.00143 -0.00119 2.06254 R8 4.83094 -0.01175 0.00000 -0.14281 -0.14316 4.68778 R9 5.56944 -0.01219 0.00000 -0.13869 -0.13877 5.43067 R10 5.38593 -0.01331 0.00000 -0.13790 -0.13769 5.24824 R11 5.82081 -0.01143 0.00000 -0.13573 -0.13565 5.68517 R12 2.06400 -0.00243 0.00000 -0.00336 -0.00315 2.06085 R13 2.05675 -0.00223 0.00000 -0.00274 -0.00239 2.05436 R14 4.19665 -0.01231 0.00000 0.03561 0.03509 4.23174 R15 5.03958 -0.01270 0.00000 0.01253 0.01245 5.05204 R16 5.19239 -0.01218 0.00000 0.02238 0.02266 5.21505 R17 4.97361 -0.01354 0.00000 -0.00276 -0.00310 4.97051 R18 2.62106 -0.00135 0.00000 0.00175 0.00173 2.62279 R19 2.25258 -0.00319 0.00000 -0.00047 -0.00047 2.25211 R20 2.83663 -0.00040 0.00000 -0.00363 -0.00359 2.83303 R21 2.64578 -0.00130 0.00000 -0.00419 -0.00426 2.64152 R22 2.25426 -0.00317 0.00000 -0.00100 -0.00100 2.25326 R23 2.80468 -0.00036 0.00000 0.00401 0.00400 2.80868 R24 2.04214 -0.00135 0.00000 -0.00270 -0.00239 2.03975 R25 2.67993 -0.00317 0.00000 -0.01133 -0.01140 2.66854 R26 2.03826 -0.00192 0.00000 -0.00182 -0.00173 2.03654 A1 2.00752 0.00014 0.00000 0.00227 0.00247 2.01000 A2 1.99615 -0.00031 0.00000 0.00675 0.00691 2.00306 A3 2.27833 0.00014 0.00000 -0.00920 -0.00960 2.26873 A4 1.99765 0.00061 0.00000 0.00835 0.00850 2.00615 A5 2.29028 0.00017 0.00000 -0.01928 -0.01969 2.27058 A6 1.99388 -0.00081 0.00000 0.01084 0.01109 2.00497 A7 2.09819 0.00110 0.00000 0.00292 0.00384 2.10202 A8 1.98793 0.00089 0.00000 -0.00039 -0.00079 1.98714 A9 1.80195 -0.00267 0.00000 0.00374 0.00294 1.80488 A10 1.83887 -0.00301 0.00000 -0.01349 -0.01466 1.82421 A11 1.98080 -0.00066 0.00000 -0.00300 -0.00298 1.97782 A12 1.91872 0.00020 0.00000 0.01542 0.01548 1.93421 A13 1.54967 0.00102 0.00000 -0.00242 -0.00222 1.54745 A14 1.94318 0.00081 0.00000 0.01983 0.01958 1.96277 A15 2.02887 0.00152 0.00000 0.01926 0.01885 2.04772 A16 1.92663 -0.00204 0.00000 -0.03140 -0.03185 1.89478 A17 1.93543 -0.00251 0.00000 -0.03897 -0.03947 1.89596 A18 1.94072 -0.00045 0.00000 0.00929 0.00864 1.94936 A19 1.49921 -0.00003 0.00000 0.00013 0.00064 1.49986 A20 2.04840 0.00029 0.00000 -0.01140 -0.01160 2.03680 A21 2.13961 -0.00004 0.00000 -0.00160 -0.00162 2.13799 A22 1.87384 -0.00107 0.00000 -0.00086 -0.00083 1.87301 A23 2.26968 0.00111 0.00000 0.00246 0.00245 2.27213 A24 2.12311 -0.00008 0.00000 0.00232 0.00234 2.12545 A25 1.87325 -0.00134 0.00000 -0.00183 -0.00186 1.87139 A26 2.28682 0.00142 0.00000 -0.00048 -0.00047 2.28635 A27 1.93149 0.00136 0.00000 0.00014 0.00016 1.93164 A28 1.73169 -0.00216 0.00000 -0.00460 -0.00445 1.72724 A29 1.99540 0.00022 0.00000 -0.00936 -0.00982 1.98558 A30 0.68073 0.00086 0.00000 -0.00046 -0.00055 0.68018 A31 1.73839 -0.00288 0.00000 -0.01458 -0.01450 1.72388 A32 1.43068 -0.00047 0.00000 -0.00470 -0.00436 1.42632 A33 2.33595 0.00119 0.00000 -0.00427 -0.00492 2.33103 A34 1.34474 -0.00257 0.00000 -0.00118 -0.00092 1.34382 A35 2.09965 0.00050 0.00000 -0.00150 -0.00155 2.09810 A36 1.95648 -0.00090 0.00000 -0.02074 -0.02116 1.93532 A37 2.01185 0.00013 0.00000 0.00631 0.00601 2.01786 A38 1.86030 0.00039 0.00000 0.00271 0.00262 1.86292 A39 2.05706 0.00118 0.00000 0.01214 0.01236 2.06942 A40 1.76735 -0.00246 0.00000 -0.02026 -0.02009 1.74726 A41 1.91923 -0.00024 0.00000 0.00693 0.00664 1.92587 A42 0.61932 0.00005 0.00000 0.01453 0.01498 0.63430 A43 1.39985 -0.00247 0.00000 -0.02371 -0.02333 1.37652 A44 1.91774 -0.00117 0.00000 -0.01509 -0.01557 1.90217 A45 2.03572 0.00042 0.00000 0.01711 0.01710 2.05282 A46 1.79637 -0.00322 0.00000 -0.03641 -0.03631 1.76006 A47 2.20732 0.00027 0.00000 0.02505 0.02456 2.23188 A48 1.43364 0.00021 0.00000 -0.00361 -0.00346 1.43018 A49 1.87549 0.00081 0.00000 0.00087 0.00095 1.87644 A50 2.02893 -0.00007 0.00000 0.00423 0.00396 2.03289 A51 2.08783 0.00124 0.00000 0.00607 0.00623 2.09406 D1 0.03182 0.00011 0.00000 -0.00817 -0.00875 0.02307 D2 -3.04910 0.00087 0.00000 -0.00677 -0.00704 -3.05614 D3 3.11768 -0.00055 0.00000 -0.01237 -0.01347 3.10421 D4 0.03675 0.00021 0.00000 -0.01097 -0.01176 0.02499 D5 -2.04512 -0.00628 0.00000 -0.05931 -0.05981 -2.10493 D6 0.39307 -0.00469 0.00000 -0.06125 -0.06102 0.33205 D7 2.44015 -0.00439 0.00000 -0.05940 -0.05981 2.38034 D8 2.06179 -0.00466 0.00000 -0.07050 -0.07067 1.99111 D9 1.15191 -0.00563 0.00000 -0.05502 -0.05499 1.09692 D10 -2.69308 -0.00405 0.00000 -0.05696 -0.05620 -2.74928 D11 -0.64600 -0.00375 0.00000 -0.05511 -0.05499 -0.70099 D12 -1.02436 -0.00402 0.00000 -0.06621 -0.06585 -1.09021 D13 2.77016 0.00392 0.00000 0.03097 0.02981 2.79998 D14 -1.26664 0.00541 0.00000 0.08026 0.08002 -1.18662 D15 0.69687 0.00414 0.00000 0.04531 0.04441 0.74128 D16 1.13241 0.00467 0.00000 0.03897 0.03832 1.17073 D17 -0.31086 0.00464 0.00000 0.03244 0.03159 -0.27927 D18 1.93552 0.00612 0.00000 0.08172 0.08180 2.01732 D19 -2.38416 0.00486 0.00000 0.04677 0.04619 -2.33797 D20 -1.94862 0.00538 0.00000 0.04044 0.04010 -1.90852 D21 2.47776 0.00247 0.00000 0.05141 0.05136 2.52913 D22 0.49787 0.00283 0.00000 0.05761 0.05754 0.55541 D23 -2.54475 -0.00223 0.00000 -0.02483 -0.02512 -2.56987 D24 -0.57248 -0.00290 0.00000 -0.02772 -0.02812 -0.60060 D25 -3.01114 -0.00107 0.00000 -0.00734 -0.00768 -3.01881 D26 0.14075 -0.00096 0.00000 -0.00754 -0.00779 0.13296 D27 1.97582 -0.00005 0.00000 -0.00322 -0.00349 1.97233 D28 2.37091 0.00022 0.00000 -0.00548 -0.00587 2.36503 D29 1.81163 -0.00111 0.00000 -0.01437 -0.01456 1.79708 D30 -2.41832 -0.00162 0.00000 -0.01659 -0.01672 -2.43505 D31 -0.09999 0.00050 0.00000 0.00811 0.00831 -0.09167 D32 -1.15444 0.00008 0.00000 -0.00340 -0.00358 -1.15802 D33 -0.75935 0.00035 0.00000 -0.00567 -0.00596 -0.76531 D34 -1.31862 -0.00097 0.00000 -0.01455 -0.01465 -1.33327 D35 0.73460 -0.00148 0.00000 -0.01678 -0.01681 0.71779 D36 3.05294 0.00063 0.00000 0.00793 0.00822 3.06117 D37 3.01308 0.00118 0.00000 0.00672 0.00700 3.02008 D38 -0.12560 0.00110 0.00000 0.00417 0.00440 -0.12121 D39 -1.95461 0.00020 0.00000 0.00226 0.00233 -1.95228 D40 -1.82531 0.00112 0.00000 0.02377 0.02408 -1.80123 D41 -2.30440 0.00047 0.00000 -0.00531 -0.00518 -2.30959 D42 0.05798 -0.00085 0.00000 0.00133 0.00123 0.05921 D43 2.45125 0.00180 0.00000 0.01551 0.01561 2.46686 D44 1.19026 0.00011 0.00000 -0.00063 -0.00061 1.18966 D45 1.31957 0.00103 0.00000 0.02088 0.02114 1.34070 D46 0.84047 0.00038 0.00000 -0.00820 -0.00812 0.83235 D47 -3.08033 -0.00094 0.00000 -0.00156 -0.00171 -3.08204 D48 -0.68706 0.00171 0.00000 0.01263 0.01268 -0.67439 D49 0.03945 -0.00008 0.00000 -0.01712 -0.01704 0.02241 D50 -0.37502 -0.00031 0.00000 -0.02742 -0.02698 -0.40199 D51 0.25254 -0.00124 0.00000 -0.03001 -0.03055 0.22199 D52 -1.86982 0.00247 0.00000 0.00275 0.00275 -1.86707 D53 2.04999 0.00039 0.00000 -0.01097 -0.01097 2.03901 D54 -0.19230 0.00086 0.00000 -0.00044 -0.00009 -0.19238 D55 -0.60676 0.00064 0.00000 -0.01074 -0.01003 -0.61679 D56 0.02079 -0.00029 0.00000 -0.01332 -0.01360 0.00719 D57 -2.10156 0.00342 0.00000 0.01943 0.01970 -2.08186 D58 1.81824 0.00133 0.00000 0.00571 0.00598 1.82422 D59 0.49504 0.00059 0.00000 -0.01998 -0.02005 0.47499 D60 0.08058 0.00037 0.00000 -0.03028 -0.02999 0.05059 D61 0.70813 -0.00056 0.00000 -0.03287 -0.03356 0.67457 D62 -1.41422 0.00315 0.00000 -0.00011 -0.00026 -1.41449 D63 2.50558 0.00106 0.00000 -0.01383 -0.01399 2.49159 D64 1.93399 -0.00233 0.00000 -0.02540 -0.02539 1.90860 D65 1.51952 -0.00255 0.00000 -0.03570 -0.03533 1.48419 D66 2.14708 -0.00348 0.00000 -0.03829 -0.03890 2.10817 D67 0.02472 0.00023 0.00000 -0.00553 -0.00560 0.01912 D68 -2.33866 -0.00186 0.00000 -0.01925 -0.01932 -2.35799 D69 -2.05587 -0.00075 0.00000 -0.00332 -0.00317 -2.05904 D70 -2.47033 -0.00097 0.00000 -0.01363 -0.01311 -2.48345 D71 -1.84278 -0.00190 0.00000 -0.01621 -0.01669 -1.85947 D72 2.31805 0.00181 0.00000 0.01654 0.01661 2.33466 D73 -0.04533 -0.00028 0.00000 0.00283 0.00289 -0.04244 Item Value Threshold Converged? Maximum Force 0.013537 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.169887 0.001800 NO RMS Displacement 0.036130 0.001200 NO Predicted change in Energy=-1.223278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498924 2.582116 0.645097 2 1 0 -0.981918 2.754541 1.592779 3 6 0 -0.006182 1.326747 0.466931 4 1 0 -0.178726 0.650308 1.287341 5 6 0 -0.419372 3.717166 -0.194424 6 1 0 -0.875650 3.705980 -1.177944 7 1 0 -0.548846 4.664906 0.331204 8 6 0 0.762612 0.783937 -0.608093 9 1 0 1.290737 -0.126980 -0.324146 10 1 0 0.269211 0.678723 -1.571065 11 6 0 2.391199 1.980924 -2.663142 12 6 0 1.678811 4.147845 -2.445951 13 8 0 1.899634 3.091695 -3.334613 14 8 0 1.373528 5.235694 -2.826931 15 8 0 2.768125 1.003832 -3.231937 16 6 0 2.321989 2.279839 -1.195697 17 1 0 3.168086 1.950500 -0.611973 18 6 0 1.898341 3.621365 -1.073478 19 1 0 2.392489 4.281033 -0.379165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077551 0.000000 3 C 1.360327 2.063538 0.000000 4 H 2.060798 2.272929 1.077226 0.000000 5 C 1.414023 2.106466 2.514402 3.414551 0.000000 6 H 2.174504 2.931456 3.020320 3.987539 1.084263 7 H 2.106902 2.329940 3.384702 4.143451 1.091449 8 C 2.528914 3.430816 1.428762 2.120529 3.189363 9 H 3.388439 4.140377 2.102647 2.315251 4.209366 10 H 3.020647 3.985505 2.156201 2.893430 3.406086 11 C 4.433812 5.485368 3.996590 4.897078 4.124126 12 C 4.092507 5.033102 4.391204 5.442488 3.107609 13 O 4.674488 5.718060 4.604227 5.625159 3.953453 14 O 4.754212 5.589104 5.294619 6.353148 3.528528 15 O 5.309988 6.356546 4.634940 5.406735 5.171924 16 C 3.381929 4.349338 3.015476 3.882580 3.253232 17 H 3.927611 4.767594 3.410144 4.061902 4.020612 18 C 3.127366 4.019478 3.356387 4.326067 2.480667 19 H 3.506523 4.195875 3.898372 4.750848 2.873785 6 7 8 9 10 6 H 0.000000 7 H 1.817655 0.000000 8 C 3.398083 4.202870 0.000000 9 H 4.484840 5.174526 1.090556 0.000000 10 H 3.260296 4.491937 1.087120 1.802076 0.000000 11 C 3.981700 4.981338 2.882412 3.335442 2.718674 12 C 2.885890 3.597554 3.941195 4.788192 3.845413 13 O 3.568020 4.680626 3.748663 4.448993 3.404528 14 O 3.180878 3.741007 5.011447 5.918535 4.854142 15 O 4.979717 6.091119 3.309833 3.452051 3.018072 16 C 3.501298 4.032576 2.239343 2.759685 2.630279 17 H 4.444529 4.698209 2.673423 2.814820 3.307681 18 C 2.777247 3.008460 3.091514 3.870500 3.400117 19 H 3.413132 3.050153 3.865046 4.543948 4.348053 11 12 13 14 15 11 C 0.000000 12 C 2.291335 0.000000 13 O 1.387920 1.397832 0.000000 14 O 3.414090 1.192375 2.265228 0.000000 15 O 1.191767 3.418946 2.263623 4.474101 0.000000 16 C 1.499177 2.338003 2.326468 3.506790 2.444075 17 H 2.193575 3.226413 3.213109 4.349595 2.814314 18 C 2.336875 1.486289 2.322344 2.440509 3.502420 19 H 3.241458 2.190588 3.223678 2.818016 4.361130 16 17 18 19 16 C 0.000000 17 H 1.079389 0.000000 18 C 1.412128 2.148728 0.000000 19 H 2.162515 2.467212 1.077689 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700481 -0.594379 -0.122561 2 1 0 3.681515 -0.977022 0.106072 3 6 0 2.590431 0.761405 -0.107463 4 1 0 3.504171 1.288975 0.109711 5 6 0 1.711736 -1.584094 -0.328249 6 1 0 1.181378 -1.642858 -1.272120 7 1 0 1.973105 -2.561124 0.082068 8 6 0 1.439767 1.593075 -0.267658 9 1 0 1.595538 2.599451 0.122540 10 1 0 0.969066 1.610425 -1.247438 11 6 0 -1.388796 1.113981 0.011618 12 6 0 -1.347166 -1.176819 0.038466 13 8 0 -1.922393 -0.042098 -0.540722 14 8 0 -1.746194 -2.274710 -0.200638 15 8 0 -1.814057 2.198712 -0.239020 16 6 0 -0.251964 0.701622 0.897681 17 1 0 -0.173291 1.233326 1.833726 18 6 0 -0.245555 -0.710308 0.920439 19 1 0 -0.123942 -1.233302 1.854839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4932452 0.9957357 0.6574354 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.0545153064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.059953013 A.U. after 15 cycles Convg = 0.4297D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004547021 0.001475330 -0.005540163 2 1 0.010012956 0.002787931 0.004269891 3 6 -0.001346283 -0.004121558 -0.007016669 4 1 0.010042066 0.003619176 0.004587625 5 6 0.012959947 -0.000204523 -0.005322704 6 1 0.019320832 -0.002821688 -0.000214899 7 1 0.003646902 -0.006821833 -0.010267857 8 6 0.008139089 0.011216667 -0.002866646 9 1 -0.000814845 0.008797324 -0.007565719 10 1 0.013160396 0.014338927 0.000534175 11 6 -0.004507416 -0.007422985 -0.000881960 12 6 -0.008921795 0.003242771 0.000313165 13 8 0.000189420 -0.000169524 0.002085537 14 8 0.001393268 -0.002517566 0.000449389 15 8 -0.000605769 0.002616903 0.000944565 16 6 -0.014354594 -0.017692786 0.011694042 17 1 -0.011667121 -0.007748441 0.000577066 18 6 -0.018352125 0.003207279 0.012842400 19 1 -0.013747907 -0.001781404 0.001378761 ------------------------------------------------------------------- Cartesian Forces: Max 0.019320832 RMS 0.007931979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012815846 RMS 0.003472242 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02489 -0.00257 -0.00108 0.00465 0.00509 Eigenvalues --- 0.00574 0.00700 0.00971 0.01429 0.01453 Eigenvalues --- 0.01877 0.01931 0.02442 0.02586 0.03072 Eigenvalues --- 0.03141 0.03194 0.03686 0.04004 0.07684 Eigenvalues --- 0.07744 0.08507 0.09047 0.09334 0.10850 Eigenvalues --- 0.11658 0.12248 0.13486 0.14420 0.14823 Eigenvalues --- 0.15936 0.19085 0.21743 0.23936 0.25788 Eigenvalues --- 0.27250 0.28717 0.29650 0.29998 0.30651 Eigenvalues --- 0.31270 0.32905 0.34620 0.38004 0.39942 Eigenvalues --- 0.40616 0.43874 0.44064 0.55578 0.64027 Eigenvalues --- 0.65438 Eigenvectors required to have negative eigenvalues: R8 R14 R11 D5 R9 1 -0.35399 -0.28501 -0.26243 0.23707 -0.23039 D9 D18 D14 R16 R10 1 0.22249 -0.22203 -0.20546 -0.17798 -0.17635 RFO step: Lambda0=9.222578779D-04 Lambda=-3.72500833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03574155 RMS(Int)= 0.00090172 Iteration 2 RMS(Cart)= 0.00077386 RMS(Int)= 0.00037083 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00037083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03628 -0.00029 0.00000 -0.00115 -0.00115 2.03512 R2 2.57064 -0.00161 0.00000 0.00454 0.00462 2.57526 R3 2.67212 -0.00552 0.00000 -0.00954 -0.00948 2.66263 R4 2.03566 -0.00039 0.00000 -0.00055 -0.00055 2.03511 R5 2.69997 -0.00773 0.00000 -0.01992 -0.01987 2.68010 R6 2.04896 -0.00323 0.00000 -0.00066 -0.00026 2.04870 R7 2.06254 -0.00357 0.00000 -0.00230 -0.00205 2.06048 R8 4.68778 -0.01098 0.00000 -0.13891 -0.13931 4.54847 R9 5.43067 -0.01161 0.00000 -0.13649 -0.13661 5.29406 R10 5.24824 -0.01244 0.00000 -0.12879 -0.12860 5.11963 R11 5.68517 -0.01120 0.00000 -0.14209 -0.14198 5.54319 R12 2.06085 -0.00235 0.00000 -0.00546 -0.00532 2.05554 R13 2.05436 -0.00229 0.00000 -0.00510 -0.00487 2.04948 R14 4.23174 -0.01126 0.00000 0.04652 0.04602 4.27776 R15 5.05204 -0.01183 0.00000 0.02060 0.02063 5.07267 R16 5.21505 -0.01115 0.00000 0.03280 0.03308 5.24813 R17 4.97051 -0.01282 0.00000 0.00347 0.00314 4.97365 R18 2.62279 -0.00086 0.00000 0.00262 0.00260 2.62539 R19 2.25211 -0.00279 0.00000 -0.00109 -0.00109 2.25103 R20 2.83303 -0.00024 0.00000 -0.00456 -0.00451 2.82852 R21 2.64152 -0.00083 0.00000 -0.00406 -0.00414 2.63738 R22 2.25326 -0.00280 0.00000 -0.00155 -0.00155 2.25172 R23 2.80868 -0.00026 0.00000 0.00410 0.00408 2.81276 R24 2.03975 -0.00141 0.00000 -0.00433 -0.00408 2.03567 R25 2.66854 -0.00207 0.00000 -0.01016 -0.01019 2.65835 R26 2.03654 -0.00174 0.00000 -0.00164 -0.00152 2.03502 A1 2.01000 0.00039 0.00000 0.00474 0.00490 2.01490 A2 2.00306 0.00011 0.00000 0.00823 0.00834 2.01140 A3 2.26873 -0.00053 0.00000 -0.01314 -0.01345 2.25528 A4 2.00615 0.00040 0.00000 0.00736 0.00747 2.01362 A5 2.27058 0.00005 0.00000 -0.01700 -0.01736 2.25322 A6 2.00497 -0.00049 0.00000 0.00943 0.00965 2.01462 A7 2.10202 0.00060 0.00000 -0.00101 0.00002 2.10204 A8 1.98714 0.00119 0.00000 0.00388 0.00335 1.99049 A9 1.80488 -0.00225 0.00000 0.00439 0.00355 1.80844 A10 1.82421 -0.00272 0.00000 -0.01403 -0.01524 1.80897 A11 1.97782 -0.00048 0.00000 -0.00185 -0.00177 1.97605 A12 1.93421 0.00038 0.00000 0.01916 0.01918 1.95338 A13 1.54745 0.00068 0.00000 -0.00734 -0.00709 1.54035 A14 1.96277 0.00061 0.00000 0.01769 0.01747 1.98024 A15 2.04772 0.00145 0.00000 0.01828 0.01772 2.06544 A16 1.89478 -0.00196 0.00000 -0.03088 -0.03126 1.86352 A17 1.89596 -0.00254 0.00000 -0.03772 -0.03808 1.85788 A18 1.94936 -0.00022 0.00000 0.00959 0.00891 1.95827 A19 1.49986 0.00010 0.00000 0.00183 0.00231 1.50217 A20 2.03680 0.00018 0.00000 -0.01443 -0.01463 2.02217 A21 2.13799 0.00001 0.00000 -0.00179 -0.00182 2.13616 A22 1.87301 -0.00100 0.00000 -0.00130 -0.00124 1.87177 A23 2.27213 0.00098 0.00000 0.00310 0.00307 2.27521 A24 2.12545 0.00003 0.00000 0.00244 0.00246 2.12791 A25 1.87139 -0.00102 0.00000 -0.00139 -0.00144 1.86995 A26 2.28635 0.00099 0.00000 -0.00105 -0.00103 2.28532 A27 1.93164 0.00119 0.00000 0.00010 0.00011 1.93176 A28 1.72724 -0.00203 0.00000 -0.00447 -0.00437 1.72287 A29 1.98558 0.00001 0.00000 -0.01389 -0.01435 1.97123 A30 0.68018 0.00079 0.00000 -0.00242 -0.00256 0.67762 A31 1.72388 -0.00278 0.00000 -0.01282 -0.01277 1.71111 A32 1.42632 -0.00041 0.00000 -0.00428 -0.00394 1.42238 A33 2.33103 0.00088 0.00000 -0.01108 -0.01170 2.31932 A34 1.34382 -0.00231 0.00000 -0.00027 -0.00006 1.34377 A35 2.09810 0.00049 0.00000 -0.00386 -0.00392 2.09418 A36 1.93532 -0.00113 0.00000 -0.02334 -0.02374 1.91158 A37 2.01786 0.00012 0.00000 0.00716 0.00678 2.02465 A38 1.86292 0.00046 0.00000 0.00363 0.00349 1.86641 A39 2.06942 0.00119 0.00000 0.01395 0.01415 2.08357 A40 1.74726 -0.00214 0.00000 -0.02065 -0.02047 1.72679 A41 1.92587 -0.00019 0.00000 0.00820 0.00792 1.93378 A42 0.63430 0.00018 0.00000 0.01570 0.01622 0.65052 A43 1.37652 -0.00208 0.00000 -0.02228 -0.02183 1.35469 A44 1.90217 -0.00138 0.00000 -0.01646 -0.01687 1.88530 A45 2.05282 0.00047 0.00000 0.01699 0.01691 2.06973 A46 1.76006 -0.00304 0.00000 -0.03827 -0.03815 1.72192 A47 2.23188 0.00046 0.00000 0.02762 0.02710 2.25898 A48 1.43018 0.00008 0.00000 -0.00454 -0.00437 1.42581 A49 1.87644 0.00050 0.00000 -0.00013 -0.00001 1.87642 A50 2.03289 0.00007 0.00000 0.00501 0.00474 2.03763 A51 2.09406 0.00123 0.00000 0.00628 0.00640 2.10046 D1 0.02307 0.00003 0.00000 -0.00884 -0.00938 0.01369 D2 -3.05614 0.00082 0.00000 -0.00488 -0.00512 -3.06126 D3 3.10421 -0.00070 0.00000 -0.01215 -0.01324 3.09096 D4 0.02499 0.00009 0.00000 -0.00820 -0.00898 0.01601 D5 -2.10493 -0.00623 0.00000 -0.05792 -0.05843 -2.16336 D6 0.33205 -0.00458 0.00000 -0.05709 -0.05679 0.27526 D7 2.38034 -0.00440 0.00000 -0.06005 -0.06047 2.31986 D8 1.99111 -0.00473 0.00000 -0.07080 -0.07096 1.92015 D9 1.09692 -0.00551 0.00000 -0.05452 -0.05448 1.04245 D10 -2.74928 -0.00387 0.00000 -0.05369 -0.05284 -2.80212 D11 -0.70099 -0.00368 0.00000 -0.05666 -0.05652 -0.75751 D12 -1.09021 -0.00401 0.00000 -0.06740 -0.06701 -1.15722 D13 2.79998 0.00371 0.00000 0.02447 0.02343 2.82341 D14 -1.18662 0.00549 0.00000 0.07617 0.07591 -1.11071 D15 0.74128 0.00402 0.00000 0.03909 0.03819 0.77948 D16 1.17073 0.00448 0.00000 0.03234 0.03168 1.20241 D17 -0.27927 0.00448 0.00000 0.02849 0.02775 -0.25152 D18 2.01732 0.00625 0.00000 0.08018 0.08023 2.09755 D19 -2.33797 0.00479 0.00000 0.04310 0.04252 -2.29545 D20 -1.90852 0.00525 0.00000 0.03636 0.03600 -1.87252 D21 2.52913 0.00242 0.00000 0.05125 0.05119 2.58031 D22 0.55541 0.00294 0.00000 0.05841 0.05830 0.61371 D23 -2.56987 -0.00243 0.00000 -0.02195 -0.02219 -2.59206 D24 -0.60060 -0.00300 0.00000 -0.02516 -0.02555 -0.62615 D25 -3.01881 -0.00111 0.00000 -0.00673 -0.00706 -3.02587 D26 0.13296 -0.00096 0.00000 -0.00751 -0.00775 0.12522 D27 1.97233 -0.00016 0.00000 -0.00679 -0.00708 1.96525 D28 2.36503 0.00004 0.00000 -0.01057 -0.01095 2.35408 D29 1.79708 -0.00128 0.00000 -0.01605 -0.01623 1.78084 D30 -2.43505 -0.00170 0.00000 -0.02053 -0.02067 -2.45572 D31 -0.09167 0.00054 0.00000 0.00914 0.00934 -0.08233 D32 -1.15802 0.00002 0.00000 -0.00762 -0.00781 -1.16582 D33 -0.76531 0.00022 0.00000 -0.01139 -0.01167 -0.77699 D34 -1.33327 -0.00110 0.00000 -0.01688 -0.01696 -1.35023 D35 0.71779 -0.00153 0.00000 -0.02135 -0.02140 0.69639 D36 3.06117 0.00071 0.00000 0.00831 0.00862 3.06978 D37 3.02008 0.00116 0.00000 0.00678 0.00702 3.02710 D38 -0.12121 0.00104 0.00000 0.00313 0.00333 -0.11787 D39 -1.95228 0.00020 0.00000 0.00292 0.00296 -1.94932 D40 -1.80123 0.00131 0.00000 0.02636 0.02660 -1.77464 D41 -2.30959 0.00036 0.00000 -0.00547 -0.00538 -2.31496 D42 0.05921 -0.00076 0.00000 0.00299 0.00291 0.06212 D43 2.46686 0.00174 0.00000 0.01749 0.01758 2.48444 D44 1.18966 0.00007 0.00000 -0.00119 -0.00118 1.18847 D45 1.34070 0.00118 0.00000 0.02225 0.02245 1.36315 D46 0.83235 0.00023 0.00000 -0.00958 -0.00952 0.82283 D47 -3.08204 -0.00089 0.00000 -0.00112 -0.00123 -3.08327 D48 -0.67439 0.00161 0.00000 0.01338 0.01344 -0.66095 D49 0.02241 -0.00003 0.00000 -0.01776 -0.01760 0.00481 D50 -0.40199 -0.00021 0.00000 -0.02652 -0.02592 -0.42791 D51 0.22199 -0.00136 0.00000 -0.03281 -0.03339 0.18860 D52 -1.86707 0.00229 0.00000 0.00252 0.00257 -1.86450 D53 2.03901 0.00029 0.00000 -0.01182 -0.01176 2.02725 D54 -0.19238 0.00102 0.00000 -0.00085 -0.00060 -0.19298 D55 -0.61679 0.00084 0.00000 -0.00962 -0.00891 -0.62570 D56 0.00719 -0.00031 0.00000 -0.01590 -0.01638 -0.00919 D57 -2.08186 0.00334 0.00000 0.01943 0.01957 -2.06229 D58 1.82422 0.00134 0.00000 0.00509 0.00524 1.82946 D59 0.47499 0.00049 0.00000 -0.02251 -0.02244 0.45255 D60 0.05059 0.00031 0.00000 -0.03127 -0.03076 0.01982 D61 0.67457 -0.00084 0.00000 -0.03756 -0.03823 0.63634 D62 -1.41449 0.00281 0.00000 -0.00223 -0.00227 -1.41676 D63 2.49159 0.00080 0.00000 -0.01657 -0.01661 2.47499 D64 1.90860 -0.00218 0.00000 -0.02740 -0.02738 1.88121 D65 1.48419 -0.00236 0.00000 -0.03617 -0.03570 1.44849 D66 2.10817 -0.00351 0.00000 -0.04246 -0.04317 2.06500 D67 0.01912 0.00014 0.00000 -0.00713 -0.00721 0.01190 D68 -2.35799 -0.00186 0.00000 -0.02146 -0.02155 -2.37953 D69 -2.05904 -0.00044 0.00000 -0.00056 -0.00036 -2.05940 D70 -2.48345 -0.00062 0.00000 -0.00932 -0.00868 -2.49213 D71 -1.85947 -0.00177 0.00000 -0.01561 -0.01615 -1.87562 D72 2.33466 0.00188 0.00000 0.01972 0.01981 2.35447 D73 -0.04244 -0.00013 0.00000 0.00538 0.00548 -0.03696 Item Value Threshold Converged? Maximum Force 0.012816 0.000450 NO RMS Force 0.003472 0.000300 NO Maximum Displacement 0.174550 0.001800 NO RMS Displacement 0.035754 0.001200 NO Predicted change in Energy=-1.110021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464562 2.593003 0.637294 2 1 0 -0.917604 2.800518 1.592015 3 6 0 0.011107 1.325924 0.477953 4 1 0 -0.131336 0.670212 1.320297 5 6 0 -0.386646 3.691017 -0.242244 6 1 0 -0.822409 3.632915 -1.233235 7 1 0 -0.540068 4.657408 0.238836 8 6 0 0.730615 0.770962 -0.610966 9 1 0 1.254580 -0.148654 -0.360064 10 1 0 0.239573 0.712541 -1.576209 11 6 0 2.383308 1.993961 -2.651585 12 6 0 1.658659 4.154238 -2.415766 13 8 0 1.888425 3.110673 -3.313539 14 8 0 1.342675 5.242950 -2.782741 15 8 0 2.760503 1.023838 -3.230829 16 6 0 2.315848 2.281809 -1.184283 17 1 0 3.149238 1.935315 -0.596214 18 6 0 1.880316 3.612394 -1.047281 19 1 0 2.352921 4.269147 -0.336645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076941 0.000000 3 C 1.362769 2.068349 0.000000 4 H 2.067524 2.286975 1.076936 0.000000 5 C 1.409005 2.106991 2.504109 3.410569 0.000000 6 H 2.169873 2.946860 2.990839 3.971865 1.084125 7 H 2.103863 2.328448 3.385227 4.151428 1.090362 8 C 2.511262 3.418896 1.418245 2.117283 3.148167 9 H 3.386274 4.150495 2.103064 2.326998 4.177389 10 H 2.988567 3.966906 2.155925 2.920464 3.323090 11 C 4.391576 5.436423 3.983418 4.883809 4.044449 12 C 4.033200 4.952979 4.368913 5.413011 3.020272 13 O 4.627485 5.659899 4.591848 5.613174 3.865954 14 O 4.688813 5.496619 5.267665 6.318034 3.442843 15 O 5.275008 6.320197 4.626608 5.403752 5.094118 16 C 3.338513 4.293263 2.998096 3.854722 3.190107 17 H 3.874745 4.698524 3.372397 4.004456 3.963618 18 C 3.061929 3.931079 3.323888 4.278856 2.406945 19 H 3.419975 4.070987 3.848406 4.676465 2.801495 6 7 8 9 10 6 H 0.000000 7 H 1.815571 0.000000 8 C 3.315099 4.176274 0.000000 9 H 4.401883 5.165044 1.087743 0.000000 10 H 3.126343 4.411825 1.084540 1.803026 0.000000 11 C 3.869691 4.898430 2.896765 3.334050 2.719204 12 C 2.797474 3.483460 3.945267 4.785820 3.816273 13 O 3.456736 4.572673 3.757482 4.443871 3.389405 14 O 3.111394 3.607978 5.008982 5.911557 4.816342 15 O 4.861577 6.011254 3.323864 3.447294 3.031462 16 C 3.417095 3.978064 2.263695 2.777189 2.631943 17 H 4.365962 4.660266 2.684339 2.826379 3.304802 18 C 2.709193 2.933328 3.096114 3.874182 3.373566 19 H 3.360266 2.975115 3.865802 4.552347 4.318819 11 12 13 14 15 11 C 0.000000 12 C 2.290748 0.000000 13 O 1.389295 1.395642 0.000000 14 O 3.414096 1.191557 2.264110 0.000000 15 O 1.191192 3.417279 2.263237 4.473469 0.000000 16 C 1.496790 2.335474 2.324529 3.502925 2.443064 17 H 2.194228 3.233608 3.217914 4.357180 2.814801 18 C 2.333691 1.488448 2.321145 2.441227 3.499033 19 H 3.245973 2.194983 3.227959 2.819977 4.367431 16 17 18 19 16 C 0.000000 17 H 1.077230 0.000000 18 C 1.406738 2.150864 0.000000 19 H 2.160874 2.479570 1.076886 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653464 -0.636020 -0.110569 2 1 0 3.608525 -1.060867 0.148595 3 6 0 2.595067 0.725426 -0.096614 4 1 0 3.514609 1.224153 0.159326 5 6 0 1.625002 -1.569448 -0.347785 6 1 0 1.085541 -1.565139 -1.288153 7 1 0 1.842848 -2.573170 0.018237 8 6 0 1.477769 1.574914 -0.300171 9 1 0 1.630931 2.587294 0.066996 10 1 0 0.989002 1.559650 -1.268212 11 6 0 -1.366267 1.127666 0.020264 12 6 0 -1.342261 -1.162851 0.042186 13 8 0 -1.914421 -0.024962 -0.528477 14 8 0 -1.744874 -2.258360 -0.197754 15 8 0 -1.783187 2.214820 -0.231157 16 6 0 -0.232249 0.704088 0.900586 17 1 0 -0.126151 1.243972 1.826703 18 6 0 -0.229921 -0.702545 0.917571 19 1 0 -0.089067 -1.235269 1.842801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5010183 1.0142707 0.6671343 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.6477807978 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.070940717 A.U. after 15 cycles Convg = 0.3996D-08 -V/T = 2.0031 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 -0.005712120 0.000924471 -0.004355936 2 1 0.009909741 0.002647350 0.003892407 3 6 -0.002436353 -0.004274101 -0.005582511 4 1 0.010031137 0.003707505 0.004107522 5 6 0.012442910 0.000707021 -0.005494269 6 1 0.018091201 -0.002684083 0.000549983 7 1 0.003895507 -0.006539057 -0.009524311 8 6 0.008045479 0.010113212 -0.002989473 9 1 -0.000732781 0.007453554 -0.006567468 10 1 0.012506266 0.013758478 0.000135011 11 6 -0.004469859 -0.006520795 -0.000428116 12 6 -0.007770870 0.002300616 0.000467613 13 8 -0.000204873 -0.000247318 0.001530114 14 8 0.001108503 -0.001476597 0.000291088 15 8 -0.000137570 0.001724268 0.000517763 16 6 -0.012563337 -0.016482414 0.009452131 17 1 -0.010865762 -0.007537456 0.001067383 18 6 -0.018088568 0.004123379 0.011855234 19 1 -0.013048652 -0.001698034 0.001075833 ------------------------------------------------------------------- Cartesian Forces: Max 0.018091201 RMS 0.007423263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011953610 RMS 0.003214095 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02469 -0.00231 -0.00088 0.00468 0.00507 Eigenvalues --- 0.00604 0.00700 0.01022 0.01427 0.01440 Eigenvalues --- 0.01879 0.01925 0.02438 0.02594 0.03052 Eigenvalues --- 0.03128 0.03194 0.03678 0.03991 0.07636 Eigenvalues --- 0.07685 0.08429 0.08907 0.09159 0.10700 Eigenvalues --- 0.11540 0.12165 0.13361 0.14386 0.14807 Eigenvalues --- 0.15828 0.19067 0.21720 0.23869 0.25759 Eigenvalues --- 0.27164 0.28622 0.29606 0.29963 0.30546 Eigenvalues --- 0.31188 0.32837 0.34497 0.37916 0.39893 Eigenvalues --- 0.40604 0.43733 0.43867 0.55570 0.64026 Eigenvalues --- 0.65453 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 D5 1 -0.36344 -0.27997 -0.27041 -0.23919 0.23585 D9 D18 D14 R10 R16 1 0.21996 -0.21958 -0.20263 -0.18583 -0.17579 RFO step: Lambda0=7.768740111D-04 Lambda=-3.43937347D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04464764 RMS(Int)= 0.00149971 Iteration 2 RMS(Cart)= 0.00132744 RMS(Int)= 0.00070058 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00070058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00021 0.00000 -0.00152 -0.00152 2.03360 R2 2.57526 -0.00095 0.00000 0.01020 0.01041 2.58567 R3 2.66263 -0.00397 0.00000 -0.00775 -0.00762 2.65501 R4 2.03511 -0.00037 0.00000 -0.00122 -0.00122 2.03389 R5 2.68010 -0.00573 0.00000 -0.02600 -0.02586 2.65423 R6 2.04870 -0.00308 0.00000 -0.01251 -0.01291 2.03579 R7 2.06048 -0.00322 0.00000 -0.01488 -0.01485 2.04564 R8 4.54847 -0.01015 0.00000 -0.12092 -0.12101 4.42746 R9 5.29406 -0.01091 0.00000 -0.14015 -0.13966 5.15440 R10 5.11963 -0.01153 0.00000 -0.13384 -0.13354 4.98609 R11 5.54319 -0.01069 0.00000 -0.12719 -0.12691 5.41628 R12 2.05554 -0.00168 0.00000 0.00777 0.00882 2.06435 R13 2.04948 -0.00163 0.00000 0.00665 0.00834 2.05782 R14 4.27776 -0.01035 0.00000 -0.00628 -0.00805 4.26972 R15 5.07267 -0.01089 0.00000 -0.02181 -0.02237 5.05030 R16 5.24813 -0.00997 0.00000 -0.01127 -0.01119 5.23694 R17 4.97365 -0.01195 0.00000 -0.04732 -0.04777 4.92588 R18 2.62539 -0.00046 0.00000 0.00183 0.00182 2.62720 R19 2.25103 -0.00170 0.00000 0.00019 0.00019 2.25121 R20 2.82852 -0.00008 0.00000 -0.00277 -0.00272 2.82581 R21 2.63738 -0.00045 0.00000 -0.00292 -0.00296 2.63442 R22 2.25172 -0.00173 0.00000 -0.00046 -0.00046 2.25126 R23 2.81276 -0.00014 0.00000 0.00475 0.00472 2.81748 R24 2.03567 -0.00092 0.00000 0.00211 0.00315 2.03882 R25 2.65835 -0.00099 0.00000 -0.01103 -0.01122 2.64713 R26 2.03502 -0.00166 0.00000 -0.00838 -0.00866 2.02636 A1 2.01490 0.00050 0.00000 0.00286 0.00315 2.01805 A2 2.01140 0.00034 0.00000 0.00908 0.00928 2.02068 A3 2.25528 -0.00088 0.00000 -0.01272 -0.01335 2.24194 A4 2.01362 0.00049 0.00000 0.01086 0.01103 2.02465 A5 2.25322 -0.00033 0.00000 -0.02702 -0.02760 2.22563 A6 2.01462 -0.00020 0.00000 0.01588 0.01623 2.03085 A7 2.10204 0.00030 0.00000 0.00885 0.00922 2.11127 A8 1.99049 0.00126 0.00000 0.00363 0.00377 1.99427 A9 1.80844 -0.00196 0.00000 0.00083 0.00002 1.80845 A10 1.80897 -0.00255 0.00000 -0.00189 -0.00255 1.80642 A11 1.97605 -0.00030 0.00000 -0.00477 -0.00500 1.97105 A12 1.95338 0.00051 0.00000 -0.00142 -0.00132 1.95207 A13 1.54035 0.00047 0.00000 -0.01041 -0.01046 1.52990 A14 1.98024 0.00064 0.00000 0.02025 0.01895 1.99918 A15 2.06544 0.00125 0.00000 0.01692 0.01730 2.08274 A16 1.86352 -0.00177 0.00000 -0.03286 -0.03460 1.82892 A17 1.85788 -0.00247 0.00000 -0.06289 -0.06461 1.79327 A18 1.95827 -0.00011 0.00000 0.01229 0.01185 1.97012 A19 1.50217 0.00010 0.00000 0.00662 0.00808 1.51025 A20 2.02217 0.00010 0.00000 -0.00061 -0.00168 2.02049 A21 2.13616 0.00003 0.00000 -0.00191 -0.00191 2.13425 A22 1.87177 -0.00084 0.00000 0.00032 0.00031 1.87208 A23 2.27521 0.00080 0.00000 0.00155 0.00155 2.27676 A24 2.12791 0.00014 0.00000 0.00282 0.00287 2.13078 A25 1.86995 -0.00079 0.00000 -0.00224 -0.00235 1.86759 A26 2.28532 0.00064 0.00000 -0.00059 -0.00053 2.28480 A27 1.93176 0.00106 0.00000 -0.00039 -0.00039 1.93136 A28 1.72287 -0.00181 0.00000 -0.02323 -0.02321 1.69966 A29 1.97123 -0.00007 0.00000 -0.00822 -0.00882 1.96241 A30 0.67762 0.00088 0.00000 0.00893 0.00934 0.68697 A31 1.71111 -0.00265 0.00000 -0.05263 -0.05223 1.65889 A32 1.42238 -0.00048 0.00000 0.00262 0.00383 1.42620 A33 2.31932 0.00083 0.00000 0.01226 0.00969 2.32902 A34 1.34377 -0.00209 0.00000 -0.01408 -0.01291 1.33085 A35 2.09418 0.00054 0.00000 0.01898 0.01819 2.11238 A36 1.91158 -0.00132 0.00000 -0.04816 -0.04842 1.86316 A37 2.02465 0.00020 0.00000 0.01257 0.01182 2.03646 A38 1.86641 0.00037 0.00000 0.00055 0.00044 1.86685 A39 2.08357 0.00117 0.00000 0.01855 0.01877 2.10234 A40 1.72679 -0.00186 0.00000 -0.00533 -0.00517 1.72162 A41 1.93378 -0.00016 0.00000 0.00018 -0.00053 1.93326 A42 0.65052 0.00027 0.00000 0.01075 0.01088 0.66140 A43 1.35469 -0.00167 0.00000 -0.01296 -0.01299 1.34170 A44 1.88530 -0.00151 0.00000 -0.00233 -0.00285 1.88245 A45 2.06973 0.00047 0.00000 -0.00663 -0.00646 2.06327 A46 1.72192 -0.00283 0.00000 -0.00951 -0.00926 1.71265 A47 2.25898 0.00053 0.00000 0.00768 0.00705 2.26602 A48 1.42581 0.00000 0.00000 -0.01764 -0.01754 1.40826 A49 1.87642 0.00033 0.00000 0.00264 0.00268 1.87911 A50 2.03763 0.00012 0.00000 0.00218 0.00178 2.03941 A51 2.10046 0.00118 0.00000 0.00932 0.00968 2.11013 D1 0.01369 0.00001 0.00000 -0.00630 -0.00722 0.00647 D2 -3.06126 0.00082 0.00000 -0.00173 -0.00194 -3.06320 D3 3.09096 -0.00079 0.00000 -0.02154 -0.02315 3.06782 D4 0.01601 0.00002 0.00000 -0.01696 -0.01786 -0.00185 D5 -2.16336 -0.00604 0.00000 -0.06639 -0.06690 -2.23026 D6 0.27526 -0.00435 0.00000 -0.05755 -0.05755 0.21771 D7 2.31986 -0.00433 0.00000 -0.05878 -0.05907 2.26080 D8 1.92015 -0.00466 0.00000 -0.06917 -0.06952 1.85064 D9 1.04245 -0.00525 0.00000 -0.05099 -0.05077 0.99168 D10 -2.80212 -0.00356 0.00000 -0.04215 -0.04142 -2.84354 D11 -0.75751 -0.00354 0.00000 -0.04339 -0.04294 -0.80045 D12 -1.15722 -0.00387 0.00000 -0.05378 -0.05339 -1.21061 D13 2.82341 0.00352 0.00000 0.04872 0.04634 2.86974 D14 -1.11071 0.00553 0.00000 0.11182 0.11142 -0.99928 D15 0.77948 0.00379 0.00000 0.06632 0.06524 0.84472 D16 1.20241 0.00431 0.00000 0.06303 0.06143 1.26383 D17 -0.25152 0.00431 0.00000 0.05345 0.05181 -0.19971 D18 2.09755 0.00631 0.00000 0.11656 0.11690 2.21445 D19 -2.29545 0.00457 0.00000 0.07105 0.07071 -2.22473 D20 -1.87252 0.00510 0.00000 0.06776 0.06690 -1.80562 D21 2.58031 0.00242 0.00000 0.00888 0.00862 2.58893 D22 0.61371 0.00300 0.00000 0.00841 0.00825 0.62196 D23 -2.59206 -0.00251 0.00000 -0.07982 -0.08004 -2.67210 D24 -0.62615 -0.00306 0.00000 -0.09415 -0.09422 -0.72036 D25 -3.02587 -0.00105 0.00000 -0.00597 -0.00645 -3.03232 D26 0.12522 -0.00089 0.00000 -0.00228 -0.00271 0.12250 D27 1.96525 -0.00018 0.00000 -0.02963 -0.02980 1.93545 D28 2.35408 0.00006 0.00000 -0.02951 -0.03033 2.32375 D29 1.78084 -0.00142 0.00000 -0.06543 -0.06528 1.71556 D30 -2.45572 -0.00172 0.00000 -0.05047 -0.05069 -2.50642 D31 -0.08233 0.00054 0.00000 -0.01100 -0.01073 -0.09306 D32 -1.16582 0.00000 0.00000 -0.02552 -0.02562 -1.19144 D33 -0.77699 0.00024 0.00000 -0.02541 -0.02615 -0.80314 D34 -1.35023 -0.00124 0.00000 -0.06133 -0.06110 -1.41133 D35 0.69639 -0.00154 0.00000 -0.04636 -0.04651 0.64988 D36 3.06978 0.00072 0.00000 -0.00689 -0.00655 3.06323 D37 3.02710 0.00109 0.00000 0.01607 0.01656 3.04366 D38 -0.11787 0.00092 0.00000 0.01425 0.01459 -0.10328 D39 -1.94932 0.00023 0.00000 -0.01956 -0.01907 -1.96838 D40 -1.77464 0.00146 0.00000 -0.01447 -0.01409 -1.78872 D41 -2.31496 0.00031 0.00000 -0.02547 -0.02509 -2.34005 D42 0.06212 -0.00063 0.00000 -0.02077 -0.02098 0.04114 D43 2.48444 0.00168 0.00000 -0.00117 -0.00097 2.48348 D44 1.18847 0.00004 0.00000 -0.02159 -0.02126 1.16721 D45 1.36315 0.00127 0.00000 -0.01650 -0.01628 1.34687 D46 0.82283 0.00011 0.00000 -0.02750 -0.02728 0.79554 D47 -3.08327 -0.00082 0.00000 -0.02280 -0.02317 -3.10644 D48 -0.66095 0.00149 0.00000 -0.00320 -0.00316 -0.66411 D49 0.00481 -0.00004 0.00000 0.04508 0.04503 0.04984 D50 -0.42791 -0.00011 0.00000 0.03591 0.03580 -0.39211 D51 0.18860 -0.00149 0.00000 0.04440 0.04436 0.23296 D52 -1.86450 0.00203 0.00000 0.04988 0.04993 -1.81456 D53 2.02725 0.00016 0.00000 0.03308 0.03300 2.06025 D54 -0.19298 0.00110 0.00000 0.08799 0.08902 -0.10396 D55 -0.62570 0.00104 0.00000 0.07881 0.07979 -0.54592 D56 -0.00919 -0.00034 0.00000 0.08731 0.08835 0.07916 D57 -2.06229 0.00317 0.00000 0.09279 0.09392 -1.96837 D58 1.82946 0.00130 0.00000 0.07599 0.07699 1.90645 D59 0.45255 0.00049 0.00000 0.04190 0.04050 0.49304 D60 0.01982 0.00043 0.00000 0.03272 0.03127 0.05109 D61 0.63634 -0.00096 0.00000 0.04121 0.03983 0.67617 D62 -1.41676 0.00256 0.00000 0.04669 0.04540 -1.37136 D63 2.47499 0.00069 0.00000 0.02989 0.02847 2.50345 D64 1.88121 -0.00201 0.00000 0.01432 0.01417 1.89538 D65 1.44849 -0.00207 0.00000 0.00515 0.00495 1.45343 D66 2.06500 -0.00345 0.00000 0.01364 0.01351 2.07851 D67 0.01190 0.00006 0.00000 0.01912 0.01908 0.03098 D68 -2.37953 -0.00181 0.00000 0.00232 0.00214 -2.37739 D69 -2.05940 -0.00017 0.00000 0.05187 0.05188 -2.00753 D70 -2.49213 -0.00024 0.00000 0.04269 0.04265 -2.44948 D71 -1.87562 -0.00162 0.00000 0.05119 0.05122 -1.82440 D72 2.35447 0.00189 0.00000 0.05667 0.05679 2.41126 D73 -0.03696 0.00002 0.00000 0.03987 0.03985 0.00288 Item Value Threshold Converged? Maximum Force 0.011954 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.208456 0.001800 NO RMS Displacement 0.044839 0.001200 NO Predicted change in Energy=-1.370104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424608 2.599350 0.639619 2 1 0 -0.830953 2.825593 1.610067 3 6 0 0.036430 1.321736 0.474306 4 1 0 -0.058996 0.671634 1.326748 5 6 0 -0.357094 3.675918 -0.260596 6 1 0 -0.775687 3.598088 -1.250184 7 1 0 -0.521951 4.645308 0.192084 8 6 0 0.689284 0.786455 -0.648212 9 1 0 1.200768 -0.161550 -0.466482 10 1 0 0.197464 0.822852 -1.619091 11 6 0 2.397444 1.987176 -2.610334 12 6 0 1.625252 4.133719 -2.410607 13 8 0 1.892052 3.087857 -3.292898 14 8 0 1.278067 5.208423 -2.789687 15 8 0 2.798340 1.017632 -3.174639 16 6 0 2.301001 2.288704 -1.148877 17 1 0 3.103454 1.926181 -0.525450 18 6 0 1.853859 3.611165 -1.033076 19 1 0 2.301015 4.283929 -0.327900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076137 0.000000 3 C 1.368277 2.074582 0.000000 4 H 2.078920 2.305586 1.076288 0.000000 5 C 1.404971 2.108785 2.497422 3.410901 0.000000 6 H 2.166123 2.963247 2.969036 3.964638 1.077294 7 H 2.096594 2.327556 3.381948 4.158350 1.082504 8 C 2.487137 3.401327 1.404561 2.115083 3.097442 9 H 3.389378 4.166890 2.107345 2.344542 4.146744 10 H 2.940186 3.936506 2.158039 2.960846 3.208276 11 C 4.347520 5.379338 3.941092 4.823419 3.995072 12 C 3.982474 4.889781 4.330627 5.365683 2.960038 13 O 4.590234 5.614499 4.555694 5.566494 3.820907 14 O 4.633196 5.429887 5.225098 6.270186 3.379145 15 O 5.238110 6.271675 4.586440 5.342900 5.051227 16 C 3.274778 4.208225 2.949243 3.783283 3.127119 17 H 3.775946 4.566063 3.281997 3.873709 3.886788 18 C 3.002181 3.848576 3.288880 4.227130 2.342911 19 H 3.347076 3.961272 3.813983 4.621275 2.727590 6 7 8 9 10 6 H 0.000000 7 H 1.800331 0.000000 8 C 3.227040 4.130851 0.000000 9 H 4.319194 5.148530 1.092409 0.000000 10 H 2.963959 4.290581 1.088953 1.817739 0.000000 11 C 3.809699 4.841702 2.865217 3.262692 2.679202 12 C 2.719925 3.412654 3.896954 4.733830 3.691465 13 O 3.398507 4.516433 3.706409 4.361783 3.286869 14 O 3.030042 3.528190 4.948372 5.851484 4.665965 15 O 4.809985 5.959798 3.299151 3.358098 3.036812 16 C 3.345259 3.914182 2.259436 2.771268 2.606663 17 H 4.285819 4.588253 2.672502 2.825299 3.295173 18 C 2.638526 2.866172 3.079503 3.870521 3.295717 19 H 3.284369 2.893115 3.864272 4.581706 4.251018 11 12 13 14 15 11 C 0.000000 12 C 2.289938 0.000000 13 O 1.390257 1.394076 0.000000 14 O 3.414909 1.191313 2.264288 0.000000 15 O 1.191291 3.416120 2.263002 4.474612 0.000000 16 C 1.495352 2.335097 2.324373 3.501915 2.442679 17 H 2.202025 3.257626 3.236628 4.385421 2.817226 18 C 2.328211 1.490945 2.319937 2.443042 3.493530 19 H 3.239425 2.194742 3.223206 2.821615 4.361187 16 17 18 19 16 C 0.000000 17 H 1.078896 0.000000 18 C 1.400802 2.158319 0.000000 19 H 2.157527 2.498381 1.072302 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624704 -0.622575 -0.083583 2 1 0 3.565591 -1.043537 0.225599 3 6 0 2.565547 0.744297 -0.102204 4 1 0 3.465038 1.259538 0.187347 5 6 0 1.594191 -1.545156 -0.330222 6 1 0 1.047194 -1.530228 -1.258194 7 1 0 1.801273 -2.547847 0.021261 8 6 0 1.447385 1.548443 -0.377617 9 1 0 1.555794 2.593836 -0.079695 10 1 0 0.926159 1.430472 -1.326419 11 6 0 -1.354404 1.124097 0.045911 12 6 0 -1.318866 -1.165528 0.032832 13 8 0 -1.906249 -0.024092 -0.510814 14 8 0 -1.706512 -2.261628 -0.227022 15 8 0 -1.778771 2.212236 -0.188694 16 6 0 -0.206735 0.694319 0.902779 17 1 0 -0.049834 1.247660 1.815584 18 6 0 -0.206138 -0.706448 0.912604 19 1 0 -0.053066 -1.250706 1.823749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5114085 1.0380153 0.6794648 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 590.9851754423 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.084132210 A.U. after 15 cycles Convg = 0.5075D-08 -V/T = 2.0030 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 -0.005295128 -0.001339561 -0.002662848 2 1 0.009400264 0.002753388 0.003368715 3 6 -0.006288004 0.000288866 -0.003275258 4 1 0.009225866 0.003530539 0.003197821 5 6 0.013222803 -0.002566405 -0.002988380 6 1 0.014695463 -0.003833466 -0.003044156 7 1 0.003350254 -0.001876742 -0.006585915 8 6 0.010484564 0.004378393 -0.007705978 9 1 -0.002847506 0.010790004 -0.006753454 10 1 0.013037736 0.011390087 0.005238763 11 6 -0.003128780 -0.007187335 -0.000316936 12 6 -0.005785167 0.001476566 0.000464236 13 8 -0.000928585 -0.000072917 0.001307342 14 8 0.001068990 -0.001539584 0.000521771 15 8 -0.000025110 0.001808617 0.000557634 16 6 -0.008174520 -0.017059436 0.006260189 17 1 -0.011603617 -0.005502969 -0.001091543 18 6 -0.019346316 0.004646043 0.010449101 19 1 -0.011063206 -0.000084087 0.003058898 ------------------------------------------------------------------- Cartesian Forces: Max 0.019346316 RMS 0.006988555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010880165 RMS 0.002945497 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02420 -0.00278 0.00024 0.00484 0.00505 Eigenvalues --- 0.00614 0.00702 0.01076 0.01419 0.01443 Eigenvalues --- 0.01872 0.01921 0.02433 0.02589 0.03059 Eigenvalues --- 0.03130 0.03199 0.03663 0.03972 0.07524 Eigenvalues --- 0.07629 0.08318 0.08576 0.09018 0.10513 Eigenvalues --- 0.11367 0.12082 0.13192 0.14341 0.14787 Eigenvalues --- 0.15724 0.19041 0.21698 0.23772 0.25719 Eigenvalues --- 0.27042 0.28563 0.29525 0.30069 0.30392 Eigenvalues --- 0.31099 0.32753 0.34326 0.37803 0.39820 Eigenvalues --- 0.40592 0.43416 0.43782 0.55523 0.64025 Eigenvalues --- 0.65446 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 D5 1 -0.38305 -0.29105 -0.27622 -0.26139 0.23342 D9 R10 D18 D14 R16 1 0.21879 -0.20607 -0.20548 -0.18600 -0.17275 RFO step: Lambda0=1.189825970D-03 Lambda=-3.06639274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04333321 RMS(Int)= 0.00140743 Iteration 2 RMS(Cart)= 0.00127063 RMS(Int)= 0.00058864 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00058864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 0.00007 0.00000 -0.00114 -0.00114 2.03246 R2 2.58567 -0.00301 0.00000 0.00321 0.00319 2.58886 R3 2.65501 -0.00384 0.00000 -0.01531 -0.01518 2.63983 R4 2.03389 -0.00042 0.00000 -0.00077 -0.00077 2.03312 R5 2.65423 -0.00065 0.00000 -0.01094 -0.01109 2.64314 R6 2.03579 0.00044 0.00000 0.00853 0.00939 2.04518 R7 2.04564 0.00065 0.00000 0.00592 0.00634 2.05197 R8 4.42746 -0.00932 0.00000 -0.12262 -0.12337 4.30409 R9 5.15440 -0.00953 0.00000 -0.13915 -0.13946 5.01494 R10 4.98609 -0.00974 0.00000 -0.12306 -0.12297 4.86312 R11 5.41628 -0.00888 0.00000 -0.13678 -0.13653 5.27975 R12 2.06435 -0.00466 0.00000 -0.01422 -0.01392 2.05043 R13 2.05782 -0.00489 0.00000 -0.01480 -0.01477 2.04305 R14 4.26972 -0.00901 0.00000 0.03612 0.03529 4.30501 R15 5.05030 -0.00998 0.00000 0.01000 0.01025 5.06055 R16 5.23694 -0.01009 0.00000 0.01461 0.01490 5.25183 R17 4.92588 -0.01088 0.00000 -0.00853 -0.00870 4.91718 R18 2.62720 -0.00007 0.00000 0.00386 0.00384 2.63104 R19 2.25121 -0.00174 0.00000 -0.00075 -0.00075 2.25047 R20 2.82581 -0.00035 0.00000 -0.00703 -0.00691 2.81890 R21 2.63442 -0.00010 0.00000 -0.00349 -0.00363 2.63079 R22 2.25126 -0.00187 0.00000 -0.00073 -0.00073 2.25052 R23 2.81748 -0.00060 0.00000 0.00299 0.00293 2.82041 R24 2.03882 -0.00311 0.00000 -0.01138 -0.01108 2.02773 R25 2.64713 0.00085 0.00000 -0.00920 -0.00908 2.63805 R26 2.02636 0.00068 0.00000 0.00371 0.00409 2.03044 A1 2.01805 0.00138 0.00000 0.01594 0.01624 2.03428 A2 2.02068 0.00044 0.00000 0.01590 0.01616 2.03684 A3 2.24194 -0.00187 0.00000 -0.03203 -0.03265 2.20929 A4 2.02465 -0.00006 0.00000 0.00788 0.00821 2.03287 A5 2.22563 0.00045 0.00000 -0.01403 -0.01496 2.21066 A6 2.03085 -0.00044 0.00000 0.00543 0.00592 2.03677 A7 2.11127 -0.00074 0.00000 -0.00751 -0.00600 2.10527 A8 1.99427 0.00188 0.00000 0.02002 0.01904 2.01331 A9 1.80845 -0.00086 0.00000 -0.00174 -0.00319 1.80526 A10 1.80642 -0.00168 0.00000 -0.02344 -0.02535 1.78106 A11 1.97105 0.00008 0.00000 0.00333 0.00343 1.97448 A12 1.95207 0.00082 0.00000 0.01818 0.01802 1.97008 A13 1.52990 -0.00056 0.00000 -0.01551 -0.01476 1.51514 A14 1.99918 0.00059 0.00000 0.01705 0.01706 2.01625 A15 2.08274 0.00066 0.00000 0.01550 0.01457 2.09731 A16 1.82892 -0.00219 0.00000 -0.03417 -0.03496 1.79396 A17 1.79327 -0.00265 0.00000 -0.05056 -0.05097 1.74230 A18 1.97012 -0.00008 0.00000 0.00920 0.00841 1.97853 A19 1.51025 0.00085 0.00000 0.00654 0.00732 1.51757 A20 2.02049 0.00039 0.00000 -0.00947 -0.00995 2.01054 A21 2.13425 0.00037 0.00000 -0.00070 -0.00079 2.13346 A22 1.87208 -0.00142 0.00000 -0.00368 -0.00352 1.86856 A23 2.27676 0.00105 0.00000 0.00438 0.00430 2.28106 A24 2.13078 -0.00001 0.00000 0.00161 0.00165 2.13243 A25 1.86759 -0.00009 0.00000 0.00046 0.00035 1.86794 A26 2.28480 0.00010 0.00000 -0.00211 -0.00206 2.28273 A27 1.93136 0.00121 0.00000 -0.00008 -0.00004 1.93132 A28 1.69966 -0.00188 0.00000 -0.00726 -0.00727 1.69239 A29 1.96241 -0.00070 0.00000 -0.02912 -0.02970 1.93271 A30 0.68697 -0.00023 0.00000 -0.00370 -0.00388 0.68309 A31 1.65889 -0.00263 0.00000 -0.02373 -0.02375 1.63513 A32 1.42620 0.00050 0.00000 0.00329 0.00402 1.43022 A33 2.32902 -0.00058 0.00000 -0.02462 -0.02590 2.30312 A34 1.33085 -0.00123 0.00000 0.00456 0.00502 1.33587 A35 2.11238 0.00033 0.00000 0.00128 0.00093 2.11331 A36 1.86316 -0.00151 0.00000 -0.04628 -0.04676 1.81640 A37 2.03646 -0.00040 0.00000 0.00714 0.00624 2.04270 A38 1.86685 0.00121 0.00000 0.00749 0.00716 1.87401 A39 2.10234 0.00091 0.00000 0.02003 0.02030 2.12265 A40 1.72162 -0.00090 0.00000 -0.01565 -0.01536 1.70626 A41 1.93326 -0.00002 0.00000 0.01244 0.01201 1.94526 A42 0.66140 0.00142 0.00000 0.02074 0.02152 0.68293 A43 1.34170 -0.00122 0.00000 -0.01568 -0.01491 1.32679 A44 1.88245 -0.00200 0.00000 -0.02035 -0.02089 1.86157 A45 2.06327 0.00092 0.00000 0.01161 0.01136 2.07463 A46 1.71265 -0.00212 0.00000 -0.03988 -0.03965 1.67301 A47 2.26602 0.00150 0.00000 0.03651 0.03553 2.30155 A48 1.40826 -0.00080 0.00000 -0.01537 -0.01485 1.39342 A49 1.87911 -0.00080 0.00000 -0.00355 -0.00328 1.87582 A50 2.03941 0.00066 0.00000 0.00841 0.00790 2.04730 A51 2.11013 0.00131 0.00000 0.00915 0.00936 2.11950 D1 0.00647 -0.00019 0.00000 -0.00700 -0.00747 -0.00100 D2 -3.06320 0.00063 0.00000 0.00532 0.00541 -3.05780 D3 3.06782 -0.00093 0.00000 -0.00902 -0.01039 3.05743 D4 -0.00185 -0.00011 0.00000 0.00329 0.00248 0.00063 D5 -2.23026 -0.00582 0.00000 -0.09018 -0.09085 -2.32111 D6 0.21771 -0.00394 0.00000 -0.06511 -0.06434 0.15337 D7 2.26080 -0.00399 0.00000 -0.07591 -0.07630 2.18450 D8 1.85064 -0.00485 0.00000 -0.08818 -0.08828 1.76236 D9 0.99168 -0.00511 0.00000 -0.08815 -0.08793 0.90375 D10 -2.84354 -0.00324 0.00000 -0.06308 -0.06141 -2.90495 D11 -0.80045 -0.00328 0.00000 -0.07388 -0.07337 -0.87382 D12 -1.21061 -0.00415 0.00000 -0.08615 -0.08535 -1.29596 D13 2.86974 0.00316 0.00000 0.02932 0.02799 2.89773 D14 -0.99928 0.00470 0.00000 0.08896 0.08856 -0.91073 D15 0.84472 0.00339 0.00000 0.04978 0.04859 0.89331 D16 1.26383 0.00330 0.00000 0.04132 0.04024 1.30407 D17 -0.19971 0.00397 0.00000 0.04158 0.04081 -0.15890 D18 2.21445 0.00550 0.00000 0.10123 0.10138 2.31583 D19 -2.22473 0.00420 0.00000 0.06204 0.06141 -2.16333 D20 -1.80562 0.00411 0.00000 0.05359 0.05306 -1.75256 D21 2.58893 0.00191 0.00000 0.05427 0.05410 2.64304 D22 0.62196 0.00324 0.00000 0.06164 0.06132 0.68328 D23 -2.67210 -0.00253 0.00000 -0.04704 -0.04720 -2.71930 D24 -0.72036 -0.00231 0.00000 -0.05111 -0.05138 -0.77174 D25 -3.03232 -0.00117 0.00000 -0.00542 -0.00591 -3.03823 D26 0.12250 -0.00089 0.00000 -0.00526 -0.00563 0.11688 D27 1.93545 -0.00049 0.00000 -0.02794 -0.02837 1.90708 D28 2.32375 -0.00089 0.00000 -0.03359 -0.03436 2.28939 D29 1.71556 -0.00147 0.00000 -0.04483 -0.04491 1.67065 D30 -2.50642 -0.00164 0.00000 -0.04146 -0.04166 -2.54807 D31 -0.09306 0.00066 0.00000 0.00442 0.00472 -0.08834 D32 -1.19144 -0.00017 0.00000 -0.02770 -0.02799 -1.21943 D33 -0.80314 -0.00057 0.00000 -0.03335 -0.03398 -0.83712 D34 -1.41133 -0.00114 0.00000 -0.04459 -0.04453 -1.45587 D35 0.64988 -0.00132 0.00000 -0.04122 -0.04128 0.60860 D36 3.06323 0.00099 0.00000 0.00465 0.00511 3.06834 D37 3.04366 0.00092 0.00000 0.01026 0.01067 3.05433 D38 -0.10328 0.00070 0.00000 0.00369 0.00401 -0.09926 D39 -1.96838 0.00029 0.00000 -0.00654 -0.00647 -1.97485 D40 -1.78872 0.00196 0.00000 0.02459 0.02482 -1.76390 D41 -2.34005 -0.00041 0.00000 -0.01743 -0.01708 -2.35713 D42 0.04114 -0.00037 0.00000 -0.00065 -0.00078 0.04036 D43 2.48348 0.00148 0.00000 0.01878 0.01898 2.50246 D44 1.16721 0.00005 0.00000 -0.01389 -0.01389 1.15332 D45 1.34687 0.00172 0.00000 0.01724 0.01740 1.36428 D46 0.79554 -0.00065 0.00000 -0.02478 -0.02450 0.77105 D47 -3.10644 -0.00061 0.00000 -0.00800 -0.00820 -3.11465 D48 -0.66411 0.00124 0.00000 0.01144 0.01156 -0.65255 D49 0.04984 0.00028 0.00000 0.00085 0.00130 0.05114 D50 -0.39211 -0.00037 0.00000 -0.00841 -0.00723 -0.39934 D51 0.23296 -0.00120 0.00000 -0.02065 -0.02142 0.21155 D52 -1.81456 0.00172 0.00000 0.01517 0.01542 -1.79914 D53 2.06025 0.00015 0.00000 -0.00454 -0.00431 2.05594 D54 -0.10396 0.00157 0.00000 0.03112 0.03122 -0.07274 D55 -0.54592 0.00092 0.00000 0.02187 0.02269 -0.52322 D56 0.07916 0.00009 0.00000 0.00962 0.00850 0.08766 D57 -1.96837 0.00301 0.00000 0.04545 0.04534 -1.92303 D58 1.90645 0.00144 0.00000 0.02573 0.02561 1.93205 D59 0.49304 -0.00018 0.00000 -0.01123 -0.01085 0.48220 D60 0.05109 -0.00082 0.00000 -0.02048 -0.01937 0.03172 D61 0.67617 -0.00166 0.00000 -0.03273 -0.03356 0.64261 D62 -1.37136 0.00127 0.00000 0.00310 0.00327 -1.36808 D63 2.50345 -0.00031 0.00000 -0.01662 -0.01646 2.48699 D64 1.89538 -0.00158 0.00000 -0.01637 -0.01628 1.87910 D65 1.45343 -0.00223 0.00000 -0.02563 -0.02481 1.42862 D66 2.07851 -0.00306 0.00000 -0.03787 -0.03900 2.03951 D67 0.03098 -0.00014 0.00000 -0.00205 -0.00217 0.02882 D68 -2.37739 -0.00171 0.00000 -0.02176 -0.02190 -2.39929 D69 -2.00753 0.00018 0.00000 0.02485 0.02527 -1.98226 D70 -2.44948 -0.00047 0.00000 0.01559 0.01674 -2.43274 D71 -1.82440 -0.00131 0.00000 0.00335 0.00255 -1.82185 D72 2.41126 0.00162 0.00000 0.03918 0.03939 2.45064 D73 0.00288 0.00005 0.00000 0.01946 0.01965 0.02254 Item Value Threshold Converged? Maximum Force 0.010880 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.187973 0.001800 NO RMS Displacement 0.043533 0.001200 NO Predicted change in Energy=-1.178320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385586 2.615754 0.648167 2 1 0 -0.742240 2.876993 1.628636 3 6 0 0.054668 1.329509 0.479169 4 1 0 0.007347 0.689052 1.342356 5 6 0 -0.332231 3.644700 -0.295156 6 1 0 -0.724768 3.498617 -1.293089 7 1 0 -0.515606 4.641866 0.093585 8 6 0 0.644669 0.792925 -0.669880 9 1 0 1.137567 -0.164752 -0.538653 10 1 0 0.157789 0.896544 -1.629599 11 6 0 2.407677 1.993258 -2.590899 12 6 0 1.601217 4.126530 -2.383910 13 8 0 1.891223 3.093167 -3.270561 14 8 0 1.231141 5.195827 -2.755328 15 8 0 2.822396 1.032527 -3.159437 16 6 0 2.298957 2.289169 -1.132896 17 1 0 3.074441 1.905587 -0.498165 18 6 0 1.830793 3.598285 -1.007032 19 1 0 2.245689 4.274611 -0.282518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075531 0.000000 3 C 1.369967 2.085915 0.000000 4 H 2.085300 2.330434 1.075879 0.000000 5 C 1.396937 2.111506 2.471716 3.395970 0.000000 6 H 2.159390 2.987172 2.907481 3.921124 1.082264 7 H 2.104660 2.350005 3.383134 4.178235 1.085857 8 C 2.474143 3.398534 1.398691 2.113306 3.037660 9 H 3.385226 4.181271 2.107475 2.354692 4.090418 10 H 2.905023 3.917694 2.155226 2.982986 3.094062 11 C 4.322195 5.339236 3.924606 4.788845 3.937613 12 C 3.927253 4.811825 4.290962 5.314295 2.886741 13 O 4.557215 5.566326 4.532538 5.532428 3.755126 14 O 4.566657 5.337637 5.176338 6.212866 3.301904 15 O 5.224519 6.247746 4.581263 5.320584 4.997922 16 C 3.238150 4.149756 2.925155 3.733459 3.076105 17 H 3.713516 4.475932 3.225845 3.778167 3.830293 18 C 2.935538 3.753333 3.242030 4.160314 2.277629 19 H 3.246780 3.812291 3.748914 4.528423 2.653793 6 7 8 9 10 6 H 0.000000 7 H 1.809318 0.000000 8 C 3.095887 4.091878 0.000000 9 H 4.178246 5.122137 1.085041 0.000000 10 H 2.768199 4.177351 1.081134 1.810105 0.000000 11 C 3.709802 4.771494 2.870421 3.237577 2.681207 12 C 2.644687 3.299165 3.868567 4.694150 3.617357 13 O 3.304269 4.416873 3.688977 4.318027 3.243871 14 O 2.973928 3.387374 4.906994 5.801570 4.571999 15 O 4.706084 5.895060 3.316293 3.337759 3.075552 16 C 3.260573 3.867971 2.278113 2.779151 2.602060 17 H 4.195669 4.552563 2.677928 2.835388 3.287122 18 C 2.573452 2.793923 3.064410 3.854918 3.238199 19 H 3.232187 2.810885 3.851681 4.582737 4.193481 11 12 13 14 15 11 C 0.000000 12 C 2.289994 0.000000 13 O 1.392287 1.392154 0.000000 14 O 3.415804 1.190925 2.263261 0.000000 15 O 1.190895 3.415490 2.263994 4.475316 0.000000 16 C 1.491696 2.329758 2.319972 3.495880 2.441312 17 H 2.198134 3.264814 3.239835 4.395249 2.812139 18 C 2.327562 1.492495 2.319991 2.443002 3.492741 19 H 3.249528 2.202979 3.232623 2.827142 4.372683 16 17 18 19 16 C 0.000000 17 H 1.073030 0.000000 18 C 1.395996 2.161211 0.000000 19 H 2.160546 2.519049 1.074465 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.600488 -0.612889 -0.053078 2 1 0 3.516690 -1.045757 0.307429 3 6 0 2.545301 0.755252 -0.097311 4 1 0 3.423393 1.281633 0.233435 5 6 0 1.558440 -1.497864 -0.340115 6 1 0 1.004922 -1.415849 -1.266499 7 1 0 1.722932 -2.525742 -0.031091 8 6 0 1.435626 1.535746 -0.437585 9 1 0 1.511826 2.589556 -0.190619 10 1 0 0.901965 1.348886 -1.359073 11 6 0 -1.359498 1.115286 0.062224 12 6 0 -1.285615 -1.173331 0.033116 13 8 0 -1.898996 -0.040807 -0.495321 14 8 0 -1.648964 -2.275173 -0.235628 15 8 0 -1.802667 2.196952 -0.165437 16 6 0 -0.202199 0.695928 0.904813 17 1 0 -0.016468 1.263992 1.795992 18 6 0 -0.172251 -0.699745 0.907004 19 1 0 0.018003 -1.254796 1.807112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5232978 1.0566553 0.6904264 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.9781392706 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.095326793 A.U. after 15 cycles Convg = 0.4387D-08 -V/T = 2.0028 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 -0.006054782 -0.001876912 -0.002158674 2 1 0.008755070 0.002068985 0.002508423 3 6 -0.005271834 -0.002815334 -0.001630823 4 1 0.008535355 0.003121689 0.002438674 5 6 0.010304877 0.002530669 -0.006715809 6 1 0.013627003 -0.002545325 0.001744967 7 1 0.003632242 -0.004984565 -0.006802424 8 6 0.009716165 0.006745608 -0.002774443 9 1 -0.001244986 0.006818334 -0.004933495 10 1 0.010243077 0.010612723 0.001568667 11 6 -0.003593599 -0.005547176 -0.000307910 12 6 -0.004419581 0.001696377 0.000340609 13 8 -0.001170520 -0.000512048 0.000751341 14 8 0.000945214 -0.000831184 0.000425640 15 8 0.000368640 0.001283219 0.000301751 16 6 -0.009005810 -0.015402170 0.003693291 17 1 -0.008775800 -0.005761758 0.001013945 18 6 -0.016032003 0.006948596 0.009806935 19 1 -0.010558729 -0.001549728 0.000729336 ------------------------------------------------------------------- Cartesian Forces: Max 0.016032003 RMS 0.006166507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009376491 RMS 0.002510137 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02359 -0.00242 0.00057 0.00500 0.00528 Eigenvalues --- 0.00700 0.00742 0.01179 0.01400 0.01435 Eigenvalues --- 0.01875 0.01913 0.02426 0.02603 0.03040 Eigenvalues --- 0.03142 0.03197 0.03644 0.03949 0.07409 Eigenvalues --- 0.07518 0.08212 0.08355 0.08703 0.10302 Eigenvalues --- 0.11166 0.11975 0.12997 0.14293 0.14766 Eigenvalues --- 0.15628 0.19015 0.21670 0.23656 0.25658 Eigenvalues --- 0.26899 0.28404 0.29425 0.30143 0.30225 Eigenvalues --- 0.31068 0.32670 0.34113 0.37664 0.39712 Eigenvalues --- 0.40575 0.43025 0.43695 0.55484 0.64024 Eigenvalues --- 0.65440 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R14 R10 1 -0.40424 -0.31343 -0.28429 -0.26731 -0.22517 D5 D9 D18 D14 R16 1 0.22373 0.20408 -0.19882 -0.18008 -0.16993 RFO step: Lambda0=1.386462319D-03 Lambda=-2.50821086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03240440 RMS(Int)= 0.00068210 Iteration 2 RMS(Cart)= 0.00064598 RMS(Int)= 0.00028904 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 -0.00011 0.00000 -0.00086 -0.00086 2.03160 R2 2.58886 -0.00119 0.00000 0.01095 0.01107 2.59993 R3 2.63983 -0.00038 0.00000 -0.01435 -0.01426 2.62557 R4 2.03312 -0.00028 0.00000 -0.00175 -0.00175 2.03137 R5 2.64314 -0.00165 0.00000 -0.00916 -0.00910 2.63404 R6 2.04518 -0.00270 0.00000 -0.00230 -0.00191 2.04327 R7 2.05197 -0.00183 0.00000 -0.00216 -0.00190 2.05007 R8 4.30409 -0.00795 0.00000 0.03831 0.03759 4.34169 R9 5.01494 -0.00859 0.00000 0.01649 0.01643 5.03137 R10 4.86312 -0.00849 0.00000 -0.00108 -0.00139 4.86173 R11 5.27975 -0.00849 0.00000 0.02420 0.02434 5.30409 R12 2.05043 -0.00198 0.00000 -0.00316 -0.00333 2.04710 R13 2.04305 -0.00117 0.00000 -0.00254 -0.00291 2.04014 R14 4.30501 -0.00806 0.00000 -0.13386 -0.13385 4.17116 R15 5.06055 -0.00845 0.00000 -0.14698 -0.14675 4.91380 R16 5.25183 -0.00801 0.00000 -0.12869 -0.12847 5.12336 R17 4.91718 -0.00938 0.00000 -0.14576 -0.14552 4.77167 R18 2.63104 0.00016 0.00000 -0.00348 -0.00356 2.62748 R19 2.25047 -0.00105 0.00000 0.00034 0.00034 2.25081 R20 2.81890 0.00007 0.00000 0.00569 0.00567 2.82457 R21 2.63079 0.00026 0.00000 0.00277 0.00274 2.63353 R22 2.25052 -0.00117 0.00000 0.00091 0.00091 2.25143 R23 2.82041 -0.00029 0.00000 -0.00227 -0.00221 2.81819 R24 2.02773 -0.00032 0.00000 -0.00184 -0.00210 2.02563 R25 2.63805 0.00198 0.00000 -0.00618 -0.00623 2.63182 R26 2.03044 -0.00141 0.00000 -0.00255 -0.00224 2.02820 A1 2.03428 0.00037 0.00000 0.00583 0.00583 2.04011 A2 2.03684 0.00020 0.00000 0.01304 0.01319 2.05002 A3 2.20929 -0.00063 0.00000 -0.01952 -0.01972 2.18956 A4 2.03287 0.00088 0.00000 0.00364 0.00378 2.03664 A5 2.21066 -0.00124 0.00000 -0.01416 -0.01444 2.19622 A6 2.03677 0.00030 0.00000 0.00956 0.00960 2.04636 A7 2.10527 -0.00057 0.00000 0.01020 0.00953 2.11480 A8 2.01331 0.00114 0.00000 0.01894 0.01862 2.03193 A9 1.80526 -0.00151 0.00000 -0.03082 -0.03127 1.77399 A10 1.78106 -0.00206 0.00000 -0.04497 -0.04530 1.73576 A11 1.97448 0.00035 0.00000 0.00677 0.00613 1.98061 A12 1.97008 0.00095 0.00000 -0.00958 -0.00995 1.96013 A13 1.51514 0.00007 0.00000 0.00456 0.00521 1.52034 A14 2.01625 0.00075 0.00000 -0.00394 -0.00389 2.01236 A15 2.09731 0.00004 0.00000 0.01151 0.01189 2.10920 A16 1.79396 -0.00106 0.00000 0.00743 0.00703 1.80100 A17 1.74230 -0.00192 0.00000 -0.00369 -0.00431 1.73799 A18 1.97853 0.00014 0.00000 -0.00305 -0.00327 1.97526 A19 1.51757 0.00045 0.00000 -0.00788 -0.00797 1.50960 A20 2.01054 0.00031 0.00000 0.00113 0.00137 2.01191 A21 2.13346 0.00011 0.00000 0.00234 0.00236 2.13582 A22 1.86856 -0.00071 0.00000 -0.00079 -0.00084 1.86773 A23 2.28106 0.00060 0.00000 -0.00159 -0.00157 2.27949 A24 2.13243 0.00023 0.00000 -0.00217 -0.00222 2.13021 A25 1.86794 -0.00029 0.00000 0.00179 0.00186 1.86981 A26 2.28273 0.00005 0.00000 0.00035 0.00031 2.28304 A27 1.93132 0.00107 0.00000 -0.00106 -0.00108 1.93024 A28 1.69239 -0.00117 0.00000 -0.01051 -0.01032 1.68206 A29 1.93271 -0.00030 0.00000 0.00813 0.00786 1.94057 A30 0.68309 0.00067 0.00000 0.01718 0.01749 0.70058 A31 1.63513 -0.00214 0.00000 -0.01940 -0.01929 1.61585 A32 1.43022 -0.00005 0.00000 -0.01644 -0.01648 1.41374 A33 2.30312 0.00023 0.00000 0.01973 0.01958 2.32270 A34 1.33587 -0.00103 0.00000 -0.01813 -0.01814 1.31773 A35 2.11331 0.00062 0.00000 0.00071 0.00092 2.11423 A36 1.81640 -0.00168 0.00000 -0.00274 -0.00308 1.81332 A37 2.04270 0.00032 0.00000 0.00371 0.00343 2.04613 A38 1.87401 0.00026 0.00000 0.00144 0.00155 1.87556 A39 2.12265 0.00077 0.00000 0.00604 0.00614 2.12879 A40 1.70626 -0.00099 0.00000 -0.00718 -0.00720 1.69906 A41 1.94526 -0.00033 0.00000 -0.01621 -0.01655 1.92872 A42 0.68293 0.00048 0.00000 -0.00137 -0.00143 0.68150 A43 1.32679 -0.00059 0.00000 0.00152 0.00178 1.32858 A44 1.86157 -0.00177 0.00000 -0.03493 -0.03511 1.82646 A45 2.07463 0.00047 0.00000 0.00157 0.00132 2.07596 A46 1.67301 -0.00180 0.00000 -0.02220 -0.02219 1.65082 A47 2.30155 0.00040 0.00000 -0.00977 -0.01074 2.29082 A48 1.39342 -0.00012 0.00000 0.00071 0.00126 1.39467 A49 1.87582 -0.00024 0.00000 -0.00022 -0.00037 1.87545 A50 2.04730 0.00016 0.00000 0.00708 0.00661 2.05391 A51 2.11950 0.00115 0.00000 0.01664 0.01677 2.13627 D1 -0.00100 0.00015 0.00000 0.01054 0.01113 0.01014 D2 -3.05780 0.00095 0.00000 0.02399 0.02488 -3.03291 D3 3.05743 -0.00069 0.00000 0.00157 0.00201 3.05944 D4 0.00063 0.00012 0.00000 0.01502 0.01576 0.01639 D5 -2.32111 -0.00490 0.00000 -0.08159 -0.08156 -2.40267 D6 0.15337 -0.00332 0.00000 -0.02365 -0.02294 0.13043 D7 2.18450 -0.00370 0.00000 -0.04171 -0.04128 2.14321 D8 1.76236 -0.00397 0.00000 -0.03580 -0.03550 1.72686 D9 0.90375 -0.00407 0.00000 -0.07230 -0.07207 0.83168 D10 -2.90495 -0.00249 0.00000 -0.01436 -0.01345 -2.91840 D11 -0.87382 -0.00287 0.00000 -0.03242 -0.03179 -0.90562 D12 -1.29596 -0.00314 0.00000 -0.02651 -0.02601 -1.32198 D13 2.89773 0.00297 0.00000 0.03977 0.03948 2.93722 D14 -0.91073 0.00447 0.00000 0.04527 0.04525 -0.86547 D15 0.89331 0.00278 0.00000 0.03893 0.03884 0.93215 D16 1.30407 0.00326 0.00000 0.05113 0.05118 1.35525 D17 -0.15890 0.00375 0.00000 0.05350 0.05356 -0.10534 D18 2.31583 0.00525 0.00000 0.05900 0.05933 2.37515 D19 -2.16333 0.00356 0.00000 0.05266 0.05292 -2.11041 D20 -1.75256 0.00404 0.00000 0.06486 0.06525 -1.68731 D21 2.64304 0.00174 0.00000 0.03940 0.03961 2.68265 D22 0.68328 0.00258 0.00000 0.04810 0.04833 0.73160 D23 -2.71930 -0.00224 0.00000 -0.02351 -0.02328 -2.74258 D24 -0.77174 -0.00257 0.00000 -0.02441 -0.02412 -0.79586 D25 -3.03823 -0.00076 0.00000 -0.01317 -0.01337 -3.05161 D26 0.11688 -0.00067 0.00000 -0.00987 -0.01002 0.10686 D27 1.90708 -0.00016 0.00000 0.01461 0.01449 1.92157 D28 2.28939 -0.00018 0.00000 0.02238 0.02242 2.31181 D29 1.67065 -0.00155 0.00000 0.00147 0.00114 1.67178 D30 -2.54807 -0.00132 0.00000 -0.00590 -0.00599 -2.55406 D31 -0.08834 0.00056 0.00000 0.00959 0.00967 -0.07867 D32 -1.21943 -0.00006 0.00000 0.01824 0.01818 -1.20125 D33 -0.83712 -0.00008 0.00000 0.02602 0.02611 -0.81101 D34 -1.45587 -0.00145 0.00000 0.00510 0.00482 -1.45104 D35 0.60860 -0.00122 0.00000 -0.00226 -0.00230 0.60630 D36 3.06834 0.00067 0.00000 0.01323 0.01335 3.08169 D37 3.05433 0.00092 0.00000 0.00878 0.00903 3.06336 D38 -0.09926 0.00054 0.00000 0.00590 0.00611 -0.09316 D39 -1.97485 0.00059 0.00000 0.02107 0.02126 -1.95360 D40 -1.76390 0.00174 0.00000 0.03707 0.03703 -1.72687 D41 -2.35713 0.00044 0.00000 0.02457 0.02502 -2.33211 D42 0.04036 -0.00025 0.00000 0.00035 0.00021 0.04057 D43 2.50246 0.00148 0.00000 0.03482 0.03489 2.53735 D44 1.15332 0.00016 0.00000 0.01783 0.01796 1.17128 D45 1.36428 0.00132 0.00000 0.03383 0.03373 1.39801 D46 0.77105 0.00001 0.00000 0.02133 0.02172 0.79277 D47 -3.11465 -0.00067 0.00000 -0.00289 -0.00309 -3.11774 D48 -0.65255 0.00106 0.00000 0.03158 0.03159 -0.62096 D49 0.05114 -0.00024 0.00000 -0.01369 -0.01385 0.03729 D50 -0.39934 0.00001 0.00000 -0.00587 -0.00583 -0.40517 D51 0.21155 -0.00156 0.00000 -0.04023 -0.04042 0.17113 D52 -1.79914 0.00118 0.00000 0.00190 0.00182 -1.79733 D53 2.05594 -0.00013 0.00000 -0.02939 -0.02962 2.02632 D54 -0.07274 0.00121 0.00000 -0.00759 -0.00762 -0.08036 D55 -0.52322 0.00146 0.00000 0.00023 0.00040 -0.52282 D56 0.08766 -0.00011 0.00000 -0.03413 -0.03418 0.05348 D57 -1.92303 0.00263 0.00000 0.00800 0.00806 -1.91497 D58 1.93205 0.00132 0.00000 -0.02329 -0.02338 1.90867 D59 0.48220 -0.00008 0.00000 -0.00185 -0.00180 0.48040 D60 0.03172 0.00017 0.00000 0.00597 0.00622 0.03794 D61 0.64261 -0.00141 0.00000 -0.02839 -0.02836 0.61424 D62 -1.36808 0.00134 0.00000 0.01374 0.01387 -1.35421 D63 2.48699 0.00003 0.00000 -0.01755 -0.01756 2.46943 D64 1.87910 -0.00159 0.00000 -0.02165 -0.02168 1.85743 D65 1.42862 -0.00134 0.00000 -0.01383 -0.01366 1.41497 D66 2.03951 -0.00292 0.00000 -0.04819 -0.04824 1.99126 D67 0.02882 -0.00017 0.00000 -0.00606 -0.00601 0.02281 D68 -2.39929 -0.00149 0.00000 -0.03735 -0.03744 -2.43673 D69 -1.98226 0.00018 0.00000 -0.00652 -0.00652 -1.98878 D70 -2.43274 0.00043 0.00000 0.00130 0.00150 -2.43124 D71 -1.82185 -0.00115 0.00000 -0.03306 -0.03309 -1.85494 D72 2.45064 0.00160 0.00000 0.00907 0.00915 2.45979 D73 0.02254 0.00028 0.00000 -0.02222 -0.02229 0.00025 Item Value Threshold Converged? Maximum Force 0.009376 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.136309 0.001800 NO RMS Displacement 0.032510 0.001200 NO Predicted change in Energy=-8.092622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377893 2.625686 0.652516 2 1 0 -0.701586 2.894159 1.641925 3 6 0 0.085548 1.342314 0.476241 4 1 0 0.079010 0.703569 1.340816 5 6 0 -0.364749 3.626706 -0.310916 6 1 0 -0.717961 3.440912 -1.315817 7 1 0 -0.563224 4.634710 0.037566 8 6 0 0.661357 0.835267 -0.687475 9 1 0 1.144488 -0.128658 -0.582927 10 1 0 0.182286 0.968676 -1.645714 11 6 0 2.380017 1.977568 -2.579635 12 6 0 1.613553 4.123478 -2.364869 13 8 0 1.890797 3.089099 -3.256677 14 8 0 1.258227 5.198874 -2.734619 15 8 0 2.769173 1.005400 -3.147184 16 6 0 2.277602 2.275431 -1.118501 17 1 0 3.037866 1.870097 -0.480762 18 6 0 1.829796 3.587892 -0.989939 19 1 0 2.220837 4.258991 -0.249236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075074 0.000000 3 C 1.375825 2.094426 0.000000 4 H 2.092141 2.344927 1.074955 0.000000 5 C 1.389393 2.112740 2.457810 3.386720 0.000000 6 H 2.157446 3.007896 2.874232 3.896910 1.081251 7 H 2.109191 2.371208 3.384260 4.191038 1.084852 8 C 2.466013 3.394519 1.393876 2.114342 2.997803 9 H 3.380884 4.182748 2.099274 2.351305 4.056421 10 H 2.888139 3.911174 2.156770 3.000052 3.024245 11 C 4.298014 5.306409 3.873824 4.720979 3.924345 12 C 3.913290 4.788056 4.259293 5.270930 2.894682 13 O 4.543511 5.545697 4.499429 5.487283 3.748869 14 O 4.557507 5.320405 5.153432 6.181222 3.313624 15 O 5.192983 6.208796 4.521567 5.241205 4.973644 16 C 3.211049 4.108326 2.866882 3.654149 3.075737 17 H 3.677314 4.420181 3.148109 3.665210 3.833055 18 C 2.915028 3.716971 3.199173 4.100853 2.297522 19 H 3.199099 3.738958 3.686838 4.444853 2.662488 6 7 8 9 10 6 H 0.000000 7 H 1.811282 0.000000 8 C 3.014418 4.057222 0.000000 9 H 4.092392 5.098134 1.083281 0.000000 10 H 2.651646 4.102319 1.079596 1.805405 0.000000 11 C 3.651860 4.751085 2.799805 3.154292 2.592314 12 C 2.646198 3.281982 3.812172 4.634220 3.538147 13 O 3.270524 4.388983 3.632090 4.249691 3.163923 14 O 3.001459 3.364666 4.856761 5.746766 4.498660 15 O 4.630953 5.866805 3.243764 3.240541 2.991278 16 C 3.220354 3.869494 2.207284 2.711168 2.525056 17 H 4.155840 4.569420 2.600269 2.755057 3.213099 18 C 2.572716 2.806803 3.005608 3.801059 3.163009 19 H 3.231622 2.823901 3.787600 4.530048 4.114852 11 12 13 14 15 11 C 0.000000 12 C 2.288782 0.000000 13 O 1.390404 1.393602 0.000000 14 O 3.414564 1.191407 2.263591 0.000000 15 O 1.191077 3.416121 2.263920 4.476426 0.000000 16 C 1.494698 2.325870 2.320230 3.492490 2.443394 17 H 2.202177 3.264391 3.241517 4.396333 2.815973 18 C 2.328738 1.491323 2.321770 2.442512 3.493623 19 H 3.265117 2.205234 3.243805 2.826150 4.391426 16 17 18 19 16 C 0.000000 17 H 1.071917 0.000000 18 C 1.392700 2.160905 0.000000 19 H 2.166415 2.535340 1.073278 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593290 -0.606592 -0.058095 2 1 0 3.501104 -1.033601 0.328328 3 6 0 2.511584 0.766632 -0.079881 4 1 0 3.367093 1.307052 0.282857 5 6 0 1.566859 -1.480419 -0.394666 6 1 0 0.991474 -1.345590 -1.300126 7 1 0 1.711245 -2.521318 -0.125249 8 6 0 1.384920 1.511716 -0.423927 9 1 0 1.441910 2.569206 -0.195971 10 1 0 0.837841 1.301427 -1.330576 11 6 0 -1.344401 1.112282 0.055835 12 6 0 -1.276862 -1.175499 0.051940 13 8 0 -1.895679 -0.046024 -0.480487 14 8 0 -1.643668 -2.278927 -0.207580 15 8 0 -1.776989 2.195459 -0.185536 16 6 0 -0.182410 0.694285 0.897961 17 1 0 0.020264 1.273808 1.776643 18 6 0 -0.154660 -0.698084 0.910299 19 1 0 0.069824 -1.260973 1.796127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5314704 1.0740316 0.6992900 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.4604720112 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.102944442 A.U. after 14 cycles Convg = 0.8661D-08 -V/T = 2.0027 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 -0.004416343 -0.007622189 -0.001238781 2 1 0.007636728 0.002273139 0.001762469 3 6 -0.008714909 0.002666942 0.001146407 4 1 0.007692141 0.002570942 0.001995883 5 6 0.011250165 0.004937608 -0.007731317 6 1 0.011996782 -0.002230214 0.002494170 7 1 0.003203220 -0.005213983 -0.005777643 8 6 0.010575189 0.004264932 -0.003517566 9 1 -0.000103563 0.005792174 -0.005147612 10 1 0.006964844 0.009215056 0.002372613 11 6 -0.001373774 -0.004281181 -0.000560361 12 6 -0.004776706 0.003435966 0.001079425 13 8 -0.001577508 -0.001002095 0.001117594 14 8 0.001378803 -0.001336041 0.000403522 15 8 0.000034909 0.001672124 0.000903100 16 6 -0.007668432 -0.017022371 0.003594936 17 1 -0.007223551 -0.004891681 0.000695545 18 6 -0.015345406 0.008585061 0.006001396 19 1 -0.009532588 -0.001814191 0.000406219 ------------------------------------------------------------------- Cartesian Forces: Max 0.017022371 RMS 0.005959181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007794464 RMS 0.002288060 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02227 -0.00042 0.00083 0.00490 0.00582 Eigenvalues --- 0.00688 0.00705 0.01278 0.01391 0.01441 Eigenvalues --- 0.01868 0.01920 0.02424 0.02630 0.03030 Eigenvalues --- 0.03127 0.03205 0.03632 0.03940 0.07364 Eigenvalues --- 0.07431 0.08147 0.08324 0.08449 0.10153 Eigenvalues --- 0.11047 0.11920 0.12821 0.14282 0.14747 Eigenvalues --- 0.15528 0.19001 0.21651 0.23578 0.25638 Eigenvalues --- 0.26829 0.28271 0.29371 0.30089 0.30097 Eigenvalues --- 0.30979 0.32599 0.33964 0.37625 0.39619 Eigenvalues --- 0.40579 0.42760 0.43816 0.55525 0.64023 Eigenvalues --- 0.65444 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R15 1 -0.37913 -0.33486 -0.29691 -0.26921 -0.23134 R16 R10 R17 D5 D18 1 -0.22832 -0.21406 -0.20883 0.20152 -0.18803 RFO step: Lambda0=2.747335420D-03 Lambda=-2.09312385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.05361955 RMS(Int)= 0.00252302 Iteration 2 RMS(Cart)= 0.00236098 RMS(Int)= 0.00114917 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00114917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 -0.00011 0.00000 -0.00087 -0.00087 2.03072 R2 2.59993 -0.00470 0.00000 0.00419 0.00440 2.60433 R3 2.62557 0.00224 0.00000 0.00226 0.00198 2.62755 R4 2.03137 0.00003 0.00000 -0.00118 -0.00118 2.03019 R5 2.63404 0.00143 0.00000 -0.01678 -0.01626 2.61779 R6 2.04327 -0.00277 0.00000 -0.01269 -0.01329 2.02998 R7 2.05007 -0.00195 0.00000 -0.01087 -0.01079 2.03928 R8 4.34169 -0.00758 0.00000 -0.09880 -0.09895 4.24274 R9 5.03137 -0.00776 0.00000 -0.13251 -0.13162 4.89975 R10 4.86173 -0.00774 0.00000 -0.10547 -0.10494 4.75679 R11 5.30409 -0.00779 0.00000 -0.12271 -0.12222 5.18186 R12 2.04710 -0.00091 0.00000 0.00768 0.00924 2.05634 R13 2.04014 -0.00092 0.00000 0.01033 0.01300 2.05314 R14 4.17116 -0.00682 0.00000 0.05876 0.05573 4.22689 R15 4.91380 -0.00723 0.00000 0.03337 0.03279 4.94658 R16 5.12336 -0.00733 0.00000 0.03519 0.03542 5.15878 R17 4.77167 -0.00719 0.00000 0.00882 0.00777 4.77943 R18 2.62748 0.00039 0.00000 0.00422 0.00420 2.63168 R19 2.25081 -0.00178 0.00000 -0.00033 -0.00033 2.25048 R20 2.82457 -0.00069 0.00000 -0.00716 -0.00698 2.81759 R21 2.63353 0.00065 0.00000 -0.00208 -0.00228 2.63125 R22 2.25143 -0.00174 0.00000 -0.00095 -0.00095 2.25048 R23 2.81819 -0.00099 0.00000 -0.00001 -0.00011 2.81808 R24 2.02563 -0.00017 0.00000 0.00377 0.00533 2.03096 R25 2.63182 0.00379 0.00000 -0.00604 -0.00602 2.62580 R26 2.02820 -0.00148 0.00000 -0.01010 -0.01052 2.01768 A1 2.04011 0.00042 0.00000 0.01038 0.01106 2.05117 A2 2.05002 -0.00050 0.00000 0.00492 0.00538 2.05541 A3 2.18956 0.00003 0.00000 -0.01690 -0.01835 2.17121 A4 2.03664 0.00129 0.00000 0.02330 0.02324 2.05989 A5 2.19622 -0.00137 0.00000 -0.04343 -0.04397 2.15225 A6 2.04636 0.00001 0.00000 0.01917 0.01960 2.06597 A7 2.11480 -0.00101 0.00000 -0.00173 -0.00149 2.11331 A8 2.03193 0.00076 0.00000 0.00886 0.00911 2.04104 A9 1.77399 -0.00111 0.00000 -0.00050 -0.00195 1.77205 A10 1.73576 -0.00161 0.00000 -0.00992 -0.01073 1.72503 A11 1.98061 0.00058 0.00000 0.00443 0.00424 1.98485 A12 1.96013 0.00105 0.00000 0.00857 0.00862 1.96875 A13 1.52034 0.00039 0.00000 -0.01814 -0.01811 1.50223 A14 2.01236 0.00206 0.00000 0.03942 0.03822 2.05058 A15 2.10920 -0.00162 0.00000 -0.00345 -0.00418 2.10501 A16 1.80100 -0.00081 0.00000 -0.04251 -0.04555 1.75544 A17 1.73799 -0.00144 0.00000 -0.08061 -0.08303 1.65495 A18 1.97526 0.00034 0.00000 0.01686 0.01583 1.99109 A19 1.50960 -0.00004 0.00000 0.01608 0.01906 1.52866 A20 2.01191 0.00095 0.00000 -0.00224 -0.00520 2.00671 A21 2.13582 0.00037 0.00000 -0.00243 -0.00256 2.13326 A22 1.86773 -0.00061 0.00000 -0.00037 -0.00014 1.86759 A23 2.27949 0.00023 0.00000 0.00276 0.00265 2.28214 A24 2.13021 0.00038 0.00000 0.00326 0.00333 2.13354 A25 1.86981 -0.00104 0.00000 -0.00294 -0.00313 1.86668 A26 2.28304 0.00065 0.00000 -0.00044 -0.00034 2.28270 A27 1.93024 0.00167 0.00000 -0.00029 -0.00023 1.93001 A28 1.68206 -0.00039 0.00000 -0.01972 -0.01995 1.66212 A29 1.94057 -0.00035 0.00000 -0.02195 -0.02308 1.91749 A30 0.70058 0.00083 0.00000 0.00359 0.00410 0.70468 A31 1.61585 -0.00160 0.00000 -0.06104 -0.06065 1.55520 A32 1.41374 -0.00011 0.00000 0.01569 0.01833 1.43207 A33 2.32270 0.00049 0.00000 -0.00740 -0.01244 2.31025 A34 1.31773 0.00001 0.00000 0.00789 0.00980 1.32753 A35 2.11423 0.00068 0.00000 0.01779 0.01539 2.12961 A36 1.81332 -0.00208 0.00000 -0.07370 -0.07394 1.73939 A37 2.04613 0.00036 0.00000 0.01703 0.01565 2.06178 A38 1.87556 -0.00039 0.00000 0.00046 -0.00006 1.87550 A39 2.12879 0.00089 0.00000 0.02046 0.02107 2.14986 A40 1.69906 -0.00101 0.00000 0.00184 0.00186 1.70092 A41 1.92872 -0.00066 0.00000 -0.00691 -0.00789 1.92083 A42 0.68150 0.00039 0.00000 0.01326 0.01335 0.69485 A43 1.32858 -0.00041 0.00000 0.00138 0.00139 1.32997 A44 1.82646 -0.00190 0.00000 -0.01790 -0.01837 1.80808 A45 2.07596 0.00066 0.00000 -0.00899 -0.00892 2.06704 A46 1.65082 -0.00179 0.00000 -0.00899 -0.00874 1.64208 A47 2.29082 -0.00019 0.00000 0.00448 0.00341 2.29423 A48 1.39467 0.00023 0.00000 -0.02276 -0.02248 1.37219 A49 1.87545 0.00042 0.00000 0.00291 0.00334 1.87878 A50 2.05391 -0.00016 0.00000 0.00226 0.00129 2.05520 A51 2.13627 0.00079 0.00000 0.01340 0.01376 2.15002 D1 0.01014 0.00000 0.00000 -0.00711 -0.00856 0.00157 D2 -3.03291 0.00087 0.00000 0.00325 0.00298 -3.02993 D3 3.05944 -0.00081 0.00000 -0.02784 -0.03055 3.02889 D4 0.01639 0.00005 0.00000 -0.01749 -0.01900 -0.00261 D5 -2.40267 -0.00400 0.00000 -0.09111 -0.09198 -2.49465 D6 0.13043 -0.00320 0.00000 -0.06915 -0.06909 0.06134 D7 2.14321 -0.00322 0.00000 -0.08356 -0.08409 2.05912 D8 1.72686 -0.00343 0.00000 -0.09305 -0.09348 1.63338 D9 0.83168 -0.00322 0.00000 -0.07052 -0.07021 0.76147 D10 -2.91840 -0.00242 0.00000 -0.04856 -0.04732 -2.96572 D11 -0.90562 -0.00244 0.00000 -0.06297 -0.06232 -0.96794 D12 -1.32198 -0.00265 0.00000 -0.07246 -0.07171 -1.39368 D13 2.93722 0.00236 0.00000 0.04720 0.04351 2.98072 D14 -0.86547 0.00379 0.00000 0.13672 0.13526 -0.73022 D15 0.93215 0.00224 0.00000 0.07306 0.07147 1.00362 D16 1.35525 0.00273 0.00000 0.06060 0.05844 1.41369 D17 -0.10534 0.00316 0.00000 0.05743 0.05493 -0.05041 D18 2.37515 0.00459 0.00000 0.14695 0.14668 2.52183 D19 -2.11041 0.00305 0.00000 0.08328 0.08289 -2.02752 D20 -1.68731 0.00353 0.00000 0.07083 0.06986 -1.61745 D21 2.68265 0.00180 0.00000 0.02240 0.02147 2.70411 D22 0.73160 0.00198 0.00000 0.02034 0.01922 0.75082 D23 -2.74258 -0.00127 0.00000 -0.09529 -0.09598 -2.83856 D24 -0.79586 -0.00198 0.00000 -0.10987 -0.11069 -0.90655 D25 -3.05161 -0.00067 0.00000 0.00076 -0.00010 -3.05171 D26 0.10686 -0.00037 0.00000 0.00303 0.00232 0.10918 D27 1.92157 -0.00040 0.00000 -0.04118 -0.04178 1.87979 D28 2.31181 -0.00018 0.00000 -0.04894 -0.05119 2.26062 D29 1.67178 -0.00190 0.00000 -0.08641 -0.08545 1.58633 D30 -2.55406 -0.00115 0.00000 -0.06322 -0.06362 -2.61769 D31 -0.07867 0.00024 0.00000 -0.00973 -0.00915 -0.08782 D32 -1.20125 -0.00006 0.00000 -0.03859 -0.03900 -1.24025 D33 -0.81101 0.00015 0.00000 -0.04634 -0.04841 -0.85942 D34 -1.45104 -0.00157 0.00000 -0.08381 -0.08267 -1.53371 D35 0.60630 -0.00081 0.00000 -0.06063 -0.06084 0.54545 D36 3.08169 0.00057 0.00000 -0.00714 -0.00638 3.07532 D37 3.06336 0.00075 0.00000 0.01166 0.01246 3.07582 D38 -0.09316 0.00047 0.00000 0.00462 0.00521 -0.08795 D39 -1.95360 0.00060 0.00000 -0.00466 -0.00395 -1.95754 D40 -1.72687 0.00180 0.00000 0.00865 0.00902 -1.71785 D41 -2.33211 0.00058 0.00000 -0.01216 -0.01149 -2.34360 D42 0.04057 -0.00041 0.00000 -0.01060 -0.01082 0.02975 D43 2.53735 0.00124 0.00000 0.01821 0.01848 2.55583 D44 1.17128 0.00027 0.00000 -0.01250 -0.01200 1.15927 D45 1.39801 0.00148 0.00000 0.00081 0.00096 1.39897 D46 0.79277 0.00025 0.00000 -0.02000 -0.01955 0.77322 D47 -3.11774 -0.00074 0.00000 -0.01844 -0.01888 -3.13662 D48 -0.62096 0.00092 0.00000 0.01036 0.01042 -0.61054 D49 0.03729 -0.00034 0.00000 0.04466 0.04481 0.08210 D50 -0.40517 0.00003 0.00000 0.04133 0.04157 -0.36361 D51 0.17113 -0.00147 0.00000 0.03690 0.03733 0.20845 D52 -1.79733 0.00090 0.00000 0.04412 0.04448 -1.75284 D53 2.02632 -0.00041 0.00000 0.01896 0.01917 2.04549 D54 -0.08036 0.00143 0.00000 0.11125 0.11151 0.03115 D55 -0.52282 0.00181 0.00000 0.10792 0.10827 -0.41455 D56 0.05348 0.00030 0.00000 0.10349 0.10403 0.15751 D57 -1.91497 0.00268 0.00000 0.11071 0.11118 -1.80379 D58 1.90867 0.00136 0.00000 0.08555 0.08587 1.99454 D59 0.48040 -0.00050 0.00000 0.02440 0.02268 0.50308 D60 0.03794 -0.00012 0.00000 0.02107 0.01944 0.05738 D61 0.61424 -0.00163 0.00000 0.01664 0.01520 0.62944 D62 -1.35421 0.00075 0.00000 0.02386 0.02236 -1.33185 D63 2.46943 -0.00057 0.00000 -0.00130 -0.00296 2.46648 D64 1.85743 -0.00113 0.00000 0.01284 0.01244 1.86986 D65 1.41497 -0.00075 0.00000 0.00951 0.00919 1.42416 D66 1.99126 -0.00226 0.00000 0.00508 0.00495 1.99622 D67 0.02281 0.00012 0.00000 0.01230 0.01211 0.03492 D68 -2.43673 -0.00119 0.00000 -0.01286 -0.01320 -2.44993 D69 -1.98878 0.00005 0.00000 0.06729 0.06717 -1.92161 D70 -2.43124 0.00043 0.00000 0.06396 0.06393 -2.36731 D71 -1.85494 -0.00108 0.00000 0.05953 0.05969 -1.79525 D72 2.45979 0.00130 0.00000 0.06675 0.06685 2.52664 D73 0.00025 -0.00002 0.00000 0.04159 0.04153 0.04178 Item Value Threshold Converged? Maximum Force 0.007794 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.268555 0.001800 NO RMS Displacement 0.054239 0.001200 NO Predicted change in Energy=-8.861255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333179 2.624567 0.662745 2 1 0 -0.592901 2.927934 1.660394 3 6 0 0.108892 1.331391 0.485073 4 1 0 0.169453 0.695502 1.348878 5 6 0 -0.341919 3.595512 -0.332503 6 1 0 -0.675365 3.366645 -1.327680 7 1 0 -0.553766 4.608222 -0.025776 8 6 0 0.595608 0.852536 -0.720244 9 1 0 1.060618 -0.131270 -0.718894 10 1 0 0.107308 1.110789 -1.655815 11 6 0 2.405190 1.974672 -2.537044 12 6 0 1.593100 4.108215 -2.363840 13 8 0 1.903662 3.069112 -3.237100 14 8 0 1.210312 5.168342 -2.748361 15 8 0 2.821108 1.004487 -3.088407 16 6 0 2.272170 2.287468 -1.085301 17 1 0 2.990092 1.862793 -0.407580 18 6 0 1.807548 3.592838 -0.980990 19 1 0 2.157212 4.280415 -0.242762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074612 0.000000 3 C 1.378151 2.103056 0.000000 4 H 2.108249 2.379491 1.074328 0.000000 5 C 1.390441 2.116670 2.449062 3.390959 0.000000 6 H 2.151642 3.021234 2.836088 3.874621 1.074218 7 H 2.111305 2.380771 3.381968 4.209763 1.079140 8 C 2.432159 3.374503 1.385274 2.118380 2.924588 9 H 3.383229 4.213534 2.120070 2.398627 4.000663 10 H 2.803796 3.845718 2.152224 3.033893 2.850755 11 C 4.261417 5.245545 3.849673 4.662101 3.877335 12 C 3.882264 4.729284 4.246167 5.240005 2.851928 13 O 4.517728 5.498928 4.482795 5.447266 3.708964 14 O 4.526456 5.263851 5.137161 6.154434 3.274078 15 O 5.161912 6.156803 4.498082 5.178441 4.930837 16 C 3.155494 4.019660 2.839001 3.589011 3.018467 17 H 3.573517 4.271871 3.062765 3.521891 3.756361 18 C 2.867425 3.630588 3.185737 4.062782 2.245162 19 H 3.124712 3.607538 3.663619 4.397284 2.592837 6 7 8 9 10 6 H 0.000000 7 H 1.803124 0.000000 8 C 2.881856 3.988550 0.000000 9 H 3.952172 5.054645 1.088168 0.000000 10 H 2.410215 3.914854 1.086473 1.824645 0.000000 11 C 3.590260 4.690146 2.799024 3.090070 2.608279 12 C 2.601824 3.213345 3.780985 4.578495 3.419567 13 O 3.222699 4.326709 3.599831 4.158669 3.092310 14 O 2.969886 3.292138 4.808046 5.676885 4.344423 15 O 4.572228 5.810025 3.253327 3.162888 3.070559 16 C 3.148226 3.807152 2.236774 2.729909 2.529167 17 H 4.067398 4.499121 2.617620 2.792145 3.230177 18 C 2.517184 2.742124 3.007664 3.807306 3.083306 19 H 3.167888 2.739333 3.796966 4.570797 4.030553 11 12 13 14 15 11 C 0.000000 12 C 2.289431 0.000000 13 O 1.392627 1.392396 0.000000 14 O 3.416418 1.190904 2.264148 0.000000 15 O 1.190902 3.415571 2.264176 4.477497 0.000000 16 C 1.491004 2.326138 2.318837 3.491811 2.441272 17 H 2.211163 3.289446 3.262165 4.424198 2.819943 18 C 2.323131 1.491266 2.318094 2.441824 3.488276 19 H 3.262158 2.201556 3.240001 2.821890 4.389779 16 17 18 19 16 C 0.000000 17 H 1.074740 0.000000 18 C 1.389512 2.172617 0.000000 19 H 2.166777 2.562372 1.067712 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568378 -0.604763 -0.018193 2 1 0 3.439326 -1.041657 0.434978 3 6 0 2.502967 0.770590 -0.076722 4 1 0 3.322963 1.332690 0.330504 5 6 0 1.532664 -1.456808 -0.385134 6 1 0 0.964240 -1.285364 -1.280369 7 1 0 1.647003 -2.500715 -0.136686 8 6 0 1.385222 1.461138 -0.515781 9 1 0 1.376525 2.540805 -0.380303 10 1 0 0.829259 1.118827 -1.384200 11 6 0 -1.327619 1.118827 0.082429 12 6 0 -1.272065 -1.169614 0.044406 13 8 0 -1.890379 -0.031078 -0.465684 14 8 0 -1.635512 -2.268911 -0.234352 15 8 0 -1.759482 2.205901 -0.141209 16 6 0 -0.160447 0.684831 0.902460 17 1 0 0.104582 1.276423 1.759691 18 6 0 -0.145122 -0.704597 0.903261 19 1 0 0.095217 -1.285923 1.765992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5434944 1.0885300 0.7094717 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.0503450989 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.110724577 A.U. after 15 cycles Convg = 0.3964D-08 -V/T = 2.0026 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 -0.005322030 -0.001233311 -0.000735903 2 1 0.006268523 0.001839959 0.001023449 3 6 -0.007297916 0.002117769 -0.001508788 4 1 0.005770135 0.002309357 0.000959906 5 6 0.010232127 0.000042760 0.000322287 6 1 0.008175460 -0.002602896 -0.001245536 7 1 0.002330974 -0.001996194 -0.003901223 8 6 0.010523352 0.000027826 -0.007951913 9 1 -0.002699458 0.009797462 -0.003289725 10 1 0.009103445 0.004386315 0.007424193 11 6 -0.001119996 -0.004703214 -0.000393149 12 6 -0.003939965 0.001265416 0.000048517 13 8 -0.001838373 -0.000692073 0.000795629 14 8 0.001487774 -0.000627902 0.000427505 15 8 0.000439890 0.001140949 0.000453004 16 6 -0.003342338 -0.013260599 0.001751948 17 1 -0.008595986 -0.002537337 -0.002123109 18 6 -0.013231482 0.004704726 0.005026964 19 1 -0.006944135 0.000020988 0.002915944 ------------------------------------------------------------------- Cartesian Forces: Max 0.013260599 RMS 0.005004128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006869967 RMS 0.001934719 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02132 -0.00178 0.00144 0.00482 0.00677 Eigenvalues --- 0.00700 0.00885 0.01304 0.01421 0.01496 Eigenvalues --- 0.01859 0.01906 0.02412 0.02625 0.03027 Eigenvalues --- 0.03141 0.03203 0.03611 0.03904 0.06981 Eigenvalues --- 0.07343 0.07871 0.08026 0.08296 0.09873 Eigenvalues --- 0.10775 0.11801 0.12550 0.14219 0.14720 Eigenvalues --- 0.15403 0.18966 0.21619 0.23410 0.25535 Eigenvalues --- 0.26662 0.27968 0.29234 0.29837 0.30140 Eigenvalues --- 0.30942 0.32500 0.33712 0.37444 0.39412 Eigenvalues --- 0.40559 0.42329 0.43779 0.55428 0.64022 Eigenvalues --- 0.65436 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R10 1 -0.40420 -0.32577 -0.32538 -0.29494 -0.23153 R15 R16 R17 D5 D9 1 -0.22880 -0.22663 -0.20231 0.20006 0.18045 RFO step: Lambda0=2.530663163D-03 Lambda=-1.42612998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.06576941 RMS(Int)= 0.00358773 Iteration 2 RMS(Cart)= 0.00320320 RMS(Int)= 0.00108399 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00108398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 -0.00005 0.00000 -0.00270 -0.00270 2.02802 R2 2.60433 -0.00190 0.00000 0.00595 0.00679 2.61112 R3 2.62755 -0.00288 0.00000 -0.03902 -0.03861 2.58894 R4 2.03019 -0.00027 0.00000 -0.00050 -0.00050 2.02969 R5 2.61779 0.00216 0.00000 -0.01002 -0.00950 2.60829 R6 2.02998 0.00089 0.00000 0.00179 0.00204 2.03202 R7 2.03928 -0.00017 0.00000 -0.01388 -0.01357 2.02571 R8 4.24274 -0.00559 0.00000 -0.02344 -0.02460 4.21814 R9 4.89975 -0.00568 0.00000 -0.09930 -0.09894 4.80081 R10 4.75679 -0.00556 0.00000 -0.10793 -0.10878 4.64801 R11 5.18186 -0.00542 0.00000 -0.04669 -0.04616 5.13570 R12 2.05634 -0.00500 0.00000 -0.04067 -0.03962 2.01672 R13 2.05314 -0.00588 0.00000 -0.04044 -0.04091 2.01223 R14 4.22689 -0.00559 0.00000 0.04487 0.04302 4.26991 R15 4.94658 -0.00628 0.00000 0.02319 0.02476 4.97134 R16 5.15878 -0.00687 0.00000 0.03284 0.03233 5.19111 R17 4.77943 -0.00659 0.00000 -0.04185 -0.04128 4.73816 R18 2.63168 0.00055 0.00000 0.00322 0.00276 2.63444 R19 2.25048 -0.00099 0.00000 0.00041 0.00041 2.25089 R20 2.81759 -0.00036 0.00000 -0.01174 -0.01092 2.80667 R21 2.63125 0.00079 0.00000 0.00045 -0.00062 2.63063 R22 2.25048 -0.00118 0.00000 -0.00034 -0.00034 2.25014 R23 2.81808 -0.00025 0.00000 -0.00038 -0.00063 2.81745 R24 2.03096 -0.00334 0.00000 -0.03096 -0.03124 1.99973 R25 2.62580 0.00294 0.00000 -0.00221 -0.00217 2.62363 R26 2.01768 0.00154 0.00000 0.00121 0.00139 2.01907 A1 2.05117 0.00136 0.00000 0.01889 0.01917 2.07034 A2 2.05541 0.00032 0.00000 0.02774 0.02823 2.08364 A3 2.17121 -0.00176 0.00000 -0.05062 -0.05230 2.11891 A4 2.05989 -0.00050 0.00000 -0.00714 -0.00743 2.05245 A5 2.15225 0.00141 0.00000 0.01002 0.00754 2.15979 A6 2.06597 -0.00099 0.00000 -0.01059 -0.01085 2.05512 A7 2.11331 -0.00138 0.00000 -0.01035 -0.01123 2.10208 A8 2.04104 0.00120 0.00000 0.03695 0.03694 2.07798 A9 1.77205 -0.00022 0.00000 -0.01719 -0.01952 1.75253 A10 1.72503 -0.00095 0.00000 -0.01808 -0.01984 1.70520 A11 1.98485 0.00054 0.00000 0.01365 0.01206 1.99691 A12 1.96875 0.00093 0.00000 -0.03146 -0.03157 1.93718 A13 1.50223 -0.00019 0.00000 -0.01218 -0.01113 1.49110 A14 2.05058 0.00092 0.00000 0.00476 0.00714 2.05772 A15 2.10501 -0.00099 0.00000 0.01372 0.01150 2.11651 A16 1.75544 -0.00182 0.00000 -0.03675 -0.03871 1.71673 A17 1.65495 -0.00155 0.00000 -0.06166 -0.06237 1.59259 A18 1.99109 0.00023 0.00000 0.01612 0.01409 2.00518 A19 1.52866 0.00104 0.00000 0.03546 0.03649 1.56515 A20 2.00671 0.00064 0.00000 -0.03101 -0.03211 1.97460 A21 2.13326 0.00062 0.00000 -0.00031 -0.00096 2.13229 A22 1.86759 -0.00127 0.00000 -0.00246 -0.00119 1.86640 A23 2.28214 0.00064 0.00000 0.00273 0.00211 2.28425 A24 2.13354 0.00020 0.00000 -0.00018 -0.00008 2.13346 A25 1.86668 -0.00022 0.00000 -0.00005 -0.00035 1.86633 A26 2.28270 0.00003 0.00000 0.00002 0.00017 2.28287 A27 1.93001 0.00137 0.00000 -0.00176 -0.00215 1.92786 A28 1.66212 -0.00127 0.00000 -0.04741 -0.04822 1.61390 A29 1.91749 -0.00082 0.00000 -0.05847 -0.05956 1.85793 A30 0.70468 -0.00091 0.00000 -0.01170 -0.01233 0.69235 A31 1.55520 -0.00147 0.00000 -0.06314 -0.06481 1.49039 A32 1.43207 0.00084 0.00000 0.02685 0.02876 1.46084 A33 2.31025 -0.00133 0.00000 -0.06610 -0.06893 2.24132 A34 1.32753 -0.00017 0.00000 -0.02245 -0.02151 1.30602 A35 2.12961 -0.00015 0.00000 0.00830 0.00801 2.13763 A36 1.73939 -0.00097 0.00000 -0.08818 -0.08847 1.65091 A37 2.06178 -0.00058 0.00000 0.01976 0.01637 2.07815 A38 1.87550 0.00103 0.00000 0.00554 0.00314 1.87864 A39 2.14986 0.00052 0.00000 0.04014 0.04029 2.19014 A40 1.70092 -0.00024 0.00000 -0.03102 -0.03086 1.67006 A41 1.92083 0.00024 0.00000 0.02514 0.02326 1.94408 A42 0.69485 0.00106 0.00000 0.01092 0.01068 0.70553 A43 1.32997 -0.00030 0.00000 -0.03556 -0.03547 1.29450 A44 1.80808 -0.00142 0.00000 0.00706 0.00603 1.81412 A45 2.06704 0.00058 0.00000 -0.02775 -0.02712 2.03992 A46 1.64208 -0.00105 0.00000 -0.03721 -0.03652 1.60556 A47 2.29423 0.00099 0.00000 0.03077 0.02843 2.32265 A48 1.37219 -0.00047 0.00000 -0.03860 -0.03741 1.33478 A49 1.87878 -0.00088 0.00000 -0.00377 -0.00235 1.87643 A50 2.05520 0.00086 0.00000 0.02438 0.02211 2.07732 A51 2.15002 0.00059 0.00000 0.01383 0.01374 2.16376 D1 0.00157 -0.00005 0.00000 0.00744 0.00765 0.00923 D2 -3.02993 0.00085 0.00000 0.09136 0.09239 -2.93754 D3 3.02889 -0.00092 0.00000 -0.03241 -0.03278 2.99610 D4 -0.00261 -0.00002 0.00000 0.05150 0.05195 0.04934 D5 -2.49465 -0.00340 0.00000 -0.18906 -0.18897 -2.68363 D6 0.06134 -0.00252 0.00000 -0.10975 -0.10876 -0.04742 D7 2.05912 -0.00223 0.00000 -0.11651 -0.11659 1.94253 D8 1.63338 -0.00303 0.00000 -0.12697 -0.12678 1.50660 D9 0.76147 -0.00259 0.00000 -0.14856 -0.14764 0.61384 D10 -2.96572 -0.00171 0.00000 -0.06925 -0.06742 -3.03314 D11 -0.96794 -0.00142 0.00000 -0.07602 -0.07525 -1.04319 D12 -1.39368 -0.00222 0.00000 -0.08648 -0.08544 -1.47912 D13 2.98072 0.00173 0.00000 0.03018 0.02944 3.01017 D14 -0.73022 0.00214 0.00000 0.10093 0.10091 -0.62930 D15 1.00362 0.00152 0.00000 0.03984 0.03892 1.04254 D16 1.41369 0.00129 0.00000 0.02176 0.02053 1.43422 D17 -0.05041 0.00261 0.00000 0.11415 0.11409 0.06368 D18 2.52183 0.00302 0.00000 0.18491 0.18556 2.70739 D19 -2.02752 0.00239 0.00000 0.12382 0.12357 -1.90394 D20 -1.61745 0.00217 0.00000 0.10574 0.10519 -1.51226 D21 2.70411 0.00084 0.00000 -0.00738 -0.00814 2.69597 D22 0.75082 0.00185 0.00000 0.00338 0.00205 0.75288 D23 -2.83856 -0.00064 0.00000 -0.06748 -0.06930 -2.90786 D24 -0.90655 -0.00024 0.00000 -0.09511 -0.09530 -1.00186 D25 -3.05171 -0.00065 0.00000 0.01929 0.01853 -3.03319 D26 0.10918 -0.00031 0.00000 0.02109 0.02050 0.12967 D27 1.87979 -0.00077 0.00000 -0.10890 -0.10961 1.77018 D28 2.26062 -0.00142 0.00000 -0.12659 -0.12718 2.13344 D29 1.58633 -0.00095 0.00000 -0.13154 -0.13177 1.45456 D30 -2.61769 -0.00121 0.00000 -0.13249 -0.13286 -2.75054 D31 -0.08782 0.00036 0.00000 -0.02943 -0.02921 -0.11704 D32 -1.24025 -0.00038 0.00000 -0.10684 -0.10735 -1.34761 D33 -0.85942 -0.00103 0.00000 -0.12453 -0.12492 -0.98434 D34 -1.53371 -0.00056 0.00000 -0.12948 -0.12951 -1.66322 D35 0.54545 -0.00081 0.00000 -0.13043 -0.13060 0.41486 D36 3.07532 0.00075 0.00000 -0.02736 -0.02695 3.04837 D37 3.07582 0.00016 0.00000 0.00336 0.00444 3.08025 D38 -0.08795 0.00013 0.00000 -0.00561 -0.00478 -0.09273 D39 -1.95754 0.00010 0.00000 -0.02688 -0.02602 -1.98356 D40 -1.71785 0.00144 0.00000 -0.01153 -0.01099 -1.72883 D41 -2.34360 -0.00017 0.00000 -0.02671 -0.02604 -2.36964 D42 0.02975 0.00001 0.00000 -0.01321 -0.01378 0.01597 D43 2.55583 0.00094 0.00000 0.03701 0.03783 2.59365 D44 1.15927 0.00007 0.00000 -0.03691 -0.03631 1.12296 D45 1.39897 0.00141 0.00000 -0.02156 -0.02128 1.37768 D46 0.77322 -0.00020 0.00000 -0.03673 -0.03634 0.73688 D47 -3.13662 -0.00002 0.00000 -0.02323 -0.02408 3.12248 D48 -0.61054 0.00090 0.00000 0.02698 0.02753 -0.58301 D49 0.08210 0.00056 0.00000 0.07413 0.07472 0.15682 D50 -0.36361 0.00026 0.00000 0.06406 0.06489 -0.29872 D51 0.20845 -0.00071 0.00000 0.06219 0.06313 0.27158 D52 -1.75284 0.00114 0.00000 0.10071 0.10147 -1.65138 D53 2.04549 0.00008 0.00000 0.04306 0.04345 2.08894 D54 0.03115 0.00110 0.00000 0.12448 0.12206 0.15321 D55 -0.41455 0.00080 0.00000 0.11440 0.11223 -0.30232 D56 0.15751 -0.00017 0.00000 0.11254 0.11047 0.26797 D57 -1.80379 0.00168 0.00000 0.15105 0.14880 -1.65498 D58 1.99454 0.00062 0.00000 0.09340 0.09079 2.08533 D59 0.50308 -0.00043 0.00000 0.04746 0.04787 0.55096 D60 0.05738 -0.00072 0.00000 0.03739 0.03804 0.09542 D61 0.62944 -0.00169 0.00000 0.03552 0.03628 0.66572 D62 -1.33185 0.00016 0.00000 0.07404 0.07461 -1.25724 D63 2.46648 -0.00091 0.00000 0.01638 0.01660 2.48308 D64 1.86986 -0.00077 0.00000 -0.00081 -0.00074 1.86912 D65 1.42416 -0.00106 0.00000 -0.01088 -0.01058 1.41358 D66 1.99622 -0.00204 0.00000 -0.01275 -0.01234 1.98388 D67 0.03492 -0.00019 0.00000 0.02577 0.02600 0.06092 D68 -2.44993 -0.00125 0.00000 -0.03188 -0.03201 -2.48194 D69 -1.92161 0.00043 0.00000 0.09894 0.09968 -1.82192 D70 -2.36731 0.00014 0.00000 0.08887 0.08985 -2.27746 D71 -1.79525 -0.00084 0.00000 0.08700 0.08809 -1.70716 D72 2.52664 0.00101 0.00000 0.12552 0.12643 2.65307 D73 0.04178 -0.00005 0.00000 0.06786 0.06841 0.11020 Item Value Threshold Converged? Maximum Force 0.006870 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.288110 0.001800 NO RMS Displacement 0.066823 0.001200 NO Predicted change in Energy=-7.758794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297617 2.649352 0.681963 2 1 0 -0.440546 2.960436 1.699077 3 6 0 0.102496 1.349626 0.437329 4 1 0 0.244165 0.704818 1.284542 5 6 0 -0.339147 3.583891 -0.318957 6 1 0 -0.618104 3.300197 -1.317937 7 1 0 -0.557713 4.603508 -0.070555 8 6 0 0.540048 0.900617 -0.792312 9 1 0 0.941944 -0.086370 -0.849410 10 1 0 0.112056 1.263250 -1.697393 11 6 0 2.446468 1.955528 -2.481490 12 6 0 1.535931 4.051222 -2.351350 13 8 0 1.877205 3.004014 -3.202667 14 8 0 1.089976 5.078699 -2.755381 15 8 0 2.913883 0.998831 -3.015357 16 6 0 2.302613 2.292192 -1.042094 17 1 0 2.954856 1.841750 -0.341030 18 6 0 1.798857 3.583357 -0.960360 19 1 0 2.097771 4.295251 -0.221825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073183 0.000000 3 C 1.381747 2.116981 0.000000 4 H 2.106619 2.393424 1.074066 0.000000 5 C 1.370011 2.114578 2.399783 3.346718 0.000000 6 H 2.127419 3.041273 2.721204 3.775234 1.075296 7 H 2.110133 2.417646 3.358805 4.204650 1.071958 8 C 2.435826 3.378082 1.380246 2.106942 2.863043 9 H 3.371319 4.205840 2.102963 2.380467 3.923441 10 H 2.783963 3.836902 2.136491 3.036649 2.736612 11 C 4.244859 5.178980 3.792206 4.538437 3.884298 12 C 3.811578 4.637050 4.138851 5.107523 2.804450 13 O 4.466093 5.422266 4.374490 5.299827 3.682969 14 O 4.431984 5.164469 5.007444 6.013918 3.195780 15 O 5.167991 6.109499 4.466318 5.069809 4.953314 16 C 3.140244 3.935161 2.813829 3.488581 3.028253 17 H 3.503900 4.116096 2.997329 3.359010 3.726393 18 C 2.822196 3.532076 3.133804 3.967699 2.232142 19 H 3.043633 3.451761 3.618330 4.312332 2.540480 6 7 8 9 10 6 H 0.000000 7 H 1.805057 0.000000 8 C 2.715802 3.929048 0.000000 9 H 3.757938 4.985032 1.067203 0.000000 10 H 2.196878 3.775251 1.064825 1.797015 0.000000 11 C 3.543104 4.674346 2.756918 3.016061 2.558033 12 C 2.504365 3.144899 3.653587 4.441657 3.198104 13 O 3.141098 4.277539 3.467287 3.995372 2.900320 14 O 2.854269 3.185746 4.648918 5.507502 4.078397 15 O 4.544497 5.806681 3.253716 3.123704 3.107601 16 C 3.102056 3.803622 2.259537 2.747017 2.507325 17 H 3.980886 4.476450 2.630720 2.833356 3.202482 18 C 2.459621 2.717698 2.968153 3.770080 2.961656 19 H 3.093149 2.677592 3.778293 4.574756 3.913233 11 12 13 14 15 11 C 0.000000 12 C 2.288657 0.000000 13 O 1.394087 1.392069 0.000000 14 O 3.416033 1.190725 2.263651 0.000000 15 O 1.191117 3.414199 2.265071 4.476556 0.000000 16 C 1.485227 2.322960 2.314247 3.488619 2.437253 17 H 2.202946 3.307038 3.271262 4.448001 2.804321 18 C 2.320143 1.490933 2.317265 2.441446 3.485122 19 H 3.271388 2.215872 3.255973 2.836961 4.397299 16 17 18 19 16 C 0.000000 17 H 1.058210 0.000000 18 C 1.388365 2.180160 0.000000 19 H 2.174177 2.601629 1.068446 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584523 -0.424275 0.039499 2 1 0 3.436256 -0.748431 0.606241 3 6 0 2.380965 0.931533 -0.132469 4 1 0 3.096534 1.601690 0.306242 5 6 0 1.639328 -1.341544 -0.337532 6 1 0 1.034550 -1.173189 -1.210551 7 1 0 1.791258 -2.374901 -0.096319 8 6 0 1.214906 1.474390 -0.633160 9 1 0 1.109507 2.536185 -0.613032 10 1 0 0.660834 0.983487 -1.398581 11 6 0 -1.401916 1.032319 0.113441 12 6 0 -1.138801 -1.239704 0.032013 13 8 0 -1.843398 -0.151645 -0.475457 14 8 0 -1.389055 -2.360754 -0.281746 15 8 0 -1.935444 2.078093 -0.087719 16 6 0 -0.211889 0.690104 0.933577 17 1 0 0.065808 1.330477 1.728947 18 6 0 -0.080657 -0.692036 0.928267 19 1 0 0.229684 -1.265583 1.774617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5527955 1.1164416 0.7298693 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 603.3581943357 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.115886279 A.U. after 16 cycles Convg = 0.7374D-08 -V/T = 2.0023 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 -0.004105747 -0.001275498 -0.002125290 2 1 0.002269285 0.000550921 0.000292793 3 6 0.003358369 -0.008670365 0.001304733 4 1 0.002158703 0.000116369 0.000253103 5 6 0.002664358 0.002594275 -0.005421985 6 1 0.003811500 0.000193343 0.002057749 7 1 0.002467479 0.002412397 -0.002053939 8 6 0.000902415 0.005564346 0.012870129 9 1 0.004323053 -0.003525363 -0.003133873 10 1 0.001778074 0.006514453 -0.005274204 11 6 -0.001228040 -0.005575755 -0.002215400 12 6 -0.001149468 0.001566251 0.000001160 13 8 -0.001425063 -0.000675244 0.000976052 14 8 0.001290606 -0.000009034 0.000472914 15 8 0.000530956 0.001384768 0.000640681 16 6 -0.012697238 0.005098769 -0.007755181 17 1 -0.000461066 -0.005159571 0.005577088 18 6 0.002026419 -0.000311641 0.002543399 19 1 -0.006514593 -0.000793421 0.000990070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012870129 RMS 0.004018807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007165996 RMS 0.001713514 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02206 -0.00240 0.00147 0.00472 0.00696 Eigenvalues --- 0.00731 0.00812 0.01372 0.01439 0.01588 Eigenvalues --- 0.01844 0.01888 0.02415 0.02624 0.03036 Eigenvalues --- 0.03200 0.03309 0.03591 0.03872 0.06584 Eigenvalues --- 0.07158 0.07612 0.07909 0.08057 0.09739 Eigenvalues --- 0.10486 0.11531 0.12340 0.14093 0.14693 Eigenvalues --- 0.15173 0.18889 0.21572 0.23329 0.25490 Eigenvalues --- 0.26560 0.27685 0.29047 0.29566 0.30091 Eigenvalues --- 0.30952 0.32417 0.33461 0.37243 0.39188 Eigenvalues --- 0.40546 0.41990 0.43740 0.55309 0.64023 Eigenvalues --- 0.65424 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 -0.39676 -0.32783 -0.31427 -0.28200 -0.22841 R15 R10 D5 R17 D18 1 -0.22639 -0.22584 0.19733 -0.19624 -0.18231 RFO step: Lambda0=2.123284892D-04 Lambda=-8.76263925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05785775 RMS(Int)= 0.00315534 Iteration 2 RMS(Cart)= 0.00261067 RMS(Int)= 0.00174985 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00174984 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00013 0.00000 0.00037 0.00037 2.02839 R2 2.61112 0.00470 0.00000 0.03497 0.03471 2.64584 R3 2.58894 0.00528 0.00000 0.01978 0.01842 2.60737 R4 2.02969 0.00041 0.00000 -0.00184 -0.00184 2.02785 R5 2.60829 -0.00407 0.00000 -0.02116 -0.02010 2.58819 R6 2.03202 -0.00209 0.00000 -0.00810 -0.00886 2.02315 R7 2.02571 0.00267 0.00000 0.00856 0.00849 2.03420 R8 4.21814 -0.00269 0.00000 -0.04457 -0.04474 4.17340 R9 4.80081 -0.00310 0.00000 -0.12174 -0.12074 4.68007 R10 4.64801 -0.00261 0.00000 -0.05465 -0.05441 4.59360 R11 5.13570 -0.00232 0.00000 -0.08637 -0.08552 5.05018 R12 2.01672 0.00452 0.00000 0.04272 0.04495 2.06168 R13 2.01223 0.00717 0.00000 0.04391 0.04842 2.06065 R14 4.26991 -0.00221 0.00000 -0.01772 -0.02081 4.24910 R15 4.97134 -0.00247 0.00000 -0.06614 -0.06806 4.90328 R16 5.19111 -0.00160 0.00000 -0.03531 -0.03503 5.15608 R17 4.73816 -0.00376 0.00000 -0.06802 -0.06936 4.66880 R18 2.63444 -0.00001 0.00000 0.00570 0.00567 2.64011 R19 2.25089 -0.00119 0.00000 -0.00379 -0.00379 2.24709 R20 2.80667 0.00149 0.00000 -0.00567 -0.00555 2.80112 R21 2.63063 0.00052 0.00000 0.00296 0.00280 2.63343 R22 2.25014 -0.00065 0.00000 -0.00194 -0.00194 2.24820 R23 2.81745 -0.00026 0.00000 0.00192 0.00186 2.81932 R24 1.99973 0.00654 0.00000 0.03085 0.03344 2.03317 R25 2.62363 -0.00255 0.00000 -0.02691 -0.02606 2.59757 R26 2.01907 -0.00060 0.00000 -0.00930 -0.00926 2.00981 A1 2.07034 -0.00122 0.00000 -0.00430 -0.00417 2.06617 A2 2.08364 -0.00143 0.00000 -0.00606 -0.00600 2.07763 A3 2.11891 0.00253 0.00000 0.00708 0.00638 2.12529 A4 2.05245 0.00294 0.00000 0.02794 0.02653 2.07898 A5 2.15979 -0.00464 0.00000 -0.06021 -0.05852 2.10127 A6 2.05512 0.00160 0.00000 0.03357 0.03303 2.08815 A7 2.10208 -0.00055 0.00000 -0.01144 -0.01173 2.09034 A8 2.07798 0.00193 0.00000 0.03387 0.03359 2.11157 A9 1.75253 -0.00133 0.00000 -0.00252 -0.00397 1.74856 A10 1.70520 -0.00097 0.00000 0.00805 0.00820 1.71339 A11 1.99691 -0.00055 0.00000 -0.00536 -0.00525 1.99166 A12 1.93718 0.00051 0.00000 0.00059 0.00010 1.93729 A13 1.49110 -0.00087 0.00000 -0.04029 -0.04002 1.45108 A14 2.05772 0.00264 0.00000 0.06774 0.06270 2.12041 A15 2.11651 -0.00046 0.00000 -0.02099 -0.01887 2.09764 A16 1.71673 0.00153 0.00000 -0.02761 -0.03099 1.68574 A17 1.59259 -0.00055 0.00000 -0.07821 -0.08174 1.51084 A18 2.00518 -0.00113 0.00000 -0.00471 -0.00536 1.99981 A19 1.56515 -0.00066 0.00000 0.01449 0.01939 1.58454 A20 1.97460 -0.00045 0.00000 -0.00655 -0.01052 1.96408 A21 2.13229 0.00081 0.00000 0.00566 0.00559 2.13788 A22 1.86640 -0.00126 0.00000 -0.01278 -0.01278 1.85362 A23 2.28425 0.00047 0.00000 0.00748 0.00742 2.29167 A24 2.13346 0.00049 0.00000 0.00357 0.00363 2.13709 A25 1.86633 -0.00025 0.00000 -0.00429 -0.00447 1.86186 A26 2.28287 -0.00025 0.00000 0.00051 0.00061 2.28348 A27 1.92786 0.00030 0.00000 0.00001 0.00010 1.92796 A28 1.61390 0.00020 0.00000 -0.01651 -0.01690 1.59700 A29 1.85793 0.00185 0.00000 0.00633 0.00555 1.86348 A30 0.69235 0.00220 0.00000 0.02138 0.02273 0.71508 A31 1.49039 -0.00246 0.00000 -0.08377 -0.08227 1.40812 A32 1.46084 -0.00110 0.00000 0.00326 0.00731 1.46815 A33 2.24132 0.00306 0.00000 0.02139 0.01449 2.25581 A34 1.30602 0.00008 0.00000 0.02163 0.02458 1.33060 A35 2.13763 0.00028 0.00000 -0.00152 -0.00580 2.13183 A36 1.65091 -0.00038 0.00000 -0.05716 -0.05683 1.59408 A37 2.07815 0.00061 0.00000 0.00834 0.00633 2.08449 A38 1.87864 0.00088 0.00000 0.01396 0.01341 1.89205 A39 2.19014 -0.00111 0.00000 0.00617 0.00741 2.19756 A40 1.67006 -0.00053 0.00000 0.02874 0.02847 1.69853 A41 1.94408 -0.00045 0.00000 -0.02271 -0.02319 1.92089 A42 0.70553 0.00034 0.00000 0.01031 0.01021 0.71574 A43 1.29450 -0.00020 0.00000 0.02068 0.02046 1.31496 A44 1.81412 -0.00056 0.00000 -0.01288 -0.01313 1.80099 A45 2.03992 -0.00040 0.00000 -0.04252 -0.04245 1.99748 A46 1.60556 -0.00103 0.00000 0.02657 0.02683 1.63238 A47 2.32265 0.00047 0.00000 -0.01203 -0.01278 2.30987 A48 1.33478 -0.00071 0.00000 -0.05266 -0.05254 1.28224 A49 1.87643 0.00026 0.00000 -0.00185 -0.00180 1.87464 A50 2.07732 -0.00041 0.00000 0.00347 0.00234 2.07966 A51 2.16376 0.00077 0.00000 0.02396 0.02409 2.18785 D1 0.00923 0.00022 0.00000 0.00989 0.00872 0.01795 D2 -2.93754 0.00062 0.00000 -0.00239 -0.00157 -2.93911 D3 2.99610 -0.00082 0.00000 -0.01507 -0.01795 2.97815 D4 0.04934 -0.00042 0.00000 -0.02736 -0.02824 0.02110 D5 -2.68363 -0.00142 0.00000 -0.04860 -0.04917 -2.73280 D6 -0.04742 0.00025 0.00000 -0.01212 -0.01186 -0.05928 D7 1.94253 -0.00092 0.00000 -0.03722 -0.03740 1.90513 D8 1.50660 -0.00105 0.00000 -0.04977 -0.04964 1.45696 D9 0.61384 -0.00039 0.00000 -0.02361 -0.02250 0.59134 D10 -3.03314 0.00128 0.00000 0.01287 0.01481 -3.01833 D11 -1.04319 0.00011 0.00000 -0.01223 -0.01073 -1.05392 D12 -1.47912 -0.00002 0.00000 -0.02478 -0.02296 -1.50209 D13 3.01017 -0.00008 0.00000 0.02573 0.02010 3.03026 D14 -0.62930 0.00199 0.00000 0.11928 0.11699 -0.51231 D15 1.04254 -0.00034 0.00000 0.05107 0.04963 1.09218 D16 1.43422 0.00090 0.00000 0.04909 0.04587 1.48009 D17 0.06368 0.00018 0.00000 0.01404 0.01050 0.07418 D18 2.70739 0.00225 0.00000 0.10758 0.10739 2.81479 D19 -1.90394 -0.00008 0.00000 0.03937 0.04003 -1.86391 D20 -1.51226 0.00116 0.00000 0.03739 0.03627 -1.47600 D21 2.69597 -0.00011 0.00000 -0.02939 -0.03031 2.66566 D22 0.75288 -0.00004 0.00000 -0.03464 -0.03488 0.71799 D23 -2.90786 -0.00336 0.00000 -0.12696 -0.12642 -3.03428 D24 -1.00186 -0.00210 0.00000 -0.11673 -0.11705 -1.11891 D25 -3.03319 0.00098 0.00000 0.04808 0.04682 -2.98637 D26 0.12967 0.00044 0.00000 0.03209 0.03104 0.16071 D27 1.77018 0.00182 0.00000 -0.03421 -0.03458 1.73560 D28 2.13344 0.00219 0.00000 -0.04122 -0.04595 2.08749 D29 1.45456 -0.00097 0.00000 -0.09611 -0.09349 1.36107 D30 -2.75054 -0.00062 0.00000 -0.08736 -0.08780 -2.83834 D31 -0.11704 -0.00035 0.00000 -0.03725 -0.03641 -0.15345 D32 -1.34761 0.00121 0.00000 -0.05205 -0.05223 -1.39984 D33 -0.98434 0.00158 0.00000 -0.05906 -0.06360 -1.04795 D34 -1.66322 -0.00157 0.00000 -0.11395 -0.11114 -1.77437 D35 0.41486 -0.00122 0.00000 -0.10520 -0.10545 0.30941 D36 3.04837 -0.00095 0.00000 -0.05509 -0.05407 2.99430 D37 3.08025 -0.00018 0.00000 -0.01056 -0.00984 3.07042 D38 -0.09273 -0.00051 0.00000 -0.01659 -0.01611 -0.10884 D39 -1.98356 0.00084 0.00000 0.00617 0.00688 -1.97668 D40 -1.72883 0.00093 0.00000 0.00028 0.00068 -1.72815 D41 -2.36964 0.00010 0.00000 -0.00657 -0.00599 -2.37563 D42 0.01597 0.00022 0.00000 -0.00753 -0.00741 0.00855 D43 2.59365 0.00146 0.00000 0.03929 0.03950 2.63315 D44 1.12296 0.00049 0.00000 -0.00050 -0.00006 1.12290 D45 1.37768 0.00058 0.00000 -0.00639 -0.00626 1.37143 D46 0.73688 -0.00025 0.00000 -0.01324 -0.01293 0.72395 D47 3.12248 -0.00013 0.00000 -0.01419 -0.01435 3.10813 D48 -0.58301 0.00111 0.00000 0.03263 0.03256 -0.55045 D49 0.15682 -0.00176 0.00000 0.06131 0.06118 0.21800 D50 -0.29872 -0.00141 0.00000 0.05681 0.05696 -0.24176 D51 0.27158 -0.00206 0.00000 0.06896 0.06919 0.34077 D52 -1.65138 -0.00109 0.00000 0.03858 0.03907 -1.61231 D53 2.08894 -0.00192 0.00000 -0.00222 -0.00195 2.08700 D54 0.15321 0.00067 0.00000 0.14200 0.14279 0.29600 D55 -0.30232 0.00102 0.00000 0.13750 0.13856 -0.16376 D56 0.26797 0.00038 0.00000 0.14965 0.15079 0.41877 D57 -1.65498 0.00134 0.00000 0.11928 0.12067 -1.53431 D58 2.08533 0.00051 0.00000 0.07847 0.07966 2.16499 D59 0.55096 -0.00053 0.00000 0.04505 0.04203 0.59298 D60 0.09542 -0.00018 0.00000 0.04056 0.03780 0.13322 D61 0.66572 -0.00083 0.00000 0.05271 0.05004 0.71575 D62 -1.25724 0.00014 0.00000 0.02233 0.01991 -1.23732 D63 2.48308 -0.00069 0.00000 -0.01848 -0.02110 2.46198 D64 1.86912 -0.00057 0.00000 0.05017 0.04916 1.91828 D65 1.41358 -0.00021 0.00000 0.04568 0.04494 1.45852 D66 1.98388 -0.00086 0.00000 0.05783 0.05717 2.04105 D67 0.06092 0.00011 0.00000 0.02745 0.02705 0.08797 D68 -2.48194 -0.00073 0.00000 -0.01336 -0.01397 -2.49591 D69 -1.82192 0.00042 0.00000 0.10542 0.10455 -1.71737 D70 -2.27746 0.00078 0.00000 0.10092 0.10033 -2.17713 D71 -1.70716 0.00013 0.00000 0.11307 0.11256 -1.59460 D72 2.65307 0.00110 0.00000 0.08270 0.08244 2.73550 D73 0.11020 0.00026 0.00000 0.04189 0.04142 0.15162 Item Value Threshold Converged? Maximum Force 0.007166 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.325325 0.001800 NO RMS Displacement 0.057914 0.001200 NO Predicted change in Energy=-5.159797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261294 2.633778 0.697349 2 1 0 -0.355037 2.950363 1.718686 3 6 0 0.139198 1.316503 0.442952 4 1 0 0.324281 0.658086 1.269847 5 6 0 -0.330453 3.578625 -0.305755 6 1 0 -0.614103 3.283740 -1.295091 7 1 0 -0.530046 4.612190 -0.080691 8 6 0 0.500709 0.934090 -0.821525 9 1 0 0.912592 -0.056162 -1.021564 10 1 0 0.062074 1.426791 -1.689812 11 6 0 2.461013 1.930196 -2.431706 12 6 0 1.525307 4.022313 -2.379851 13 8 0 1.878365 2.946771 -3.192592 14 8 0 1.076874 5.033334 -2.818173 15 8 0 2.980959 0.981260 -2.924821 16 6 0 2.266881 2.312470 -1.012778 17 1 0 2.863966 1.841266 -0.251836 18 6 0 1.774961 3.595367 -0.972295 19 1 0 2.028895 4.329188 -0.245551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 C 1.400116 2.131024 0.000000 4 H 2.138694 2.432584 1.073090 0.000000 5 C 1.379759 2.119830 2.428648 3.382417 0.000000 6 H 2.125262 3.043206 2.730984 3.788604 1.070607 7 H 2.142822 2.455617 3.403476 4.264829 1.076452 8 C 2.403449 3.354151 1.369611 2.116871 2.819647 9 H 3.401243 4.260875 2.151083 2.471199 3.907585 10 H 2.694424 3.756742 2.137006 3.069077 2.588452 11 C 4.206777 5.118264 3.745812 4.459302 3.876759 12 C 3.819573 4.634952 4.148606 5.106935 2.818258 13 O 4.450589 5.395252 4.347374 5.250392 3.689436 14 O 4.461777 5.193479 5.032793 6.034989 3.226297 15 O 5.134505 6.047181 4.419264 4.975703 4.956940 16 C 3.069111 3.839565 2.763718 3.423602 2.974756 17 H 3.360995 3.933833 2.860502 3.188328 3.636707 18 C 2.803337 3.492034 3.141953 3.969798 2.208466 19 H 3.001407 3.382679 3.622329 4.321936 2.476589 6 7 8 9 10 6 H 0.000000 7 H 1.801836 0.000000 8 C 2.643467 3.890978 0.000000 9 H 3.682466 4.975939 1.090992 0.000000 10 H 2.015262 3.617547 1.090447 1.835506 0.000000 11 C 3.546873 4.654761 2.725381 2.886472 2.561001 12 C 2.509835 3.139836 3.607673 4.342157 3.058422 13 O 3.150627 4.272937 3.401584 3.829319 2.804924 14 O 2.870586 3.202087 4.595907 5.399792 3.912821 15 O 4.569672 5.796541 3.252341 2.996126 3.200568 16 C 3.053380 3.739024 2.248526 2.728478 2.470622 17 H 3.907182 4.384819 2.594706 2.828529 3.176501 18 C 2.430830 2.672442 2.954462 3.752302 2.855089 19 H 3.029841 2.579816 3.767465 4.591255 3.791858 11 12 13 14 15 11 C 0.000000 12 C 2.292420 0.000000 13 O 1.397087 1.393552 0.000000 14 O 3.419745 1.189698 2.266345 0.000000 15 O 1.189111 3.415248 2.269504 4.478416 0.000000 16 C 1.482288 2.311360 2.303231 3.475438 2.436788 17 H 2.218583 3.328276 3.292658 4.468678 2.810363 18 C 2.318047 1.491919 2.315402 2.441790 3.478555 19 H 3.274318 2.214274 3.258648 2.832058 4.392440 16 17 18 19 16 C 0.000000 17 H 1.075907 0.000000 18 C 1.374573 2.186748 0.000000 19 H 2.170812 2.624336 1.063547 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573409 -0.418031 0.067179 2 1 0 3.401469 -0.722965 0.678304 3 6 0 2.367911 0.951325 -0.140094 4 1 0 3.048693 1.654079 0.300582 5 6 0 1.636014 -1.358307 -0.308199 6 1 0 1.040697 -1.195554 -1.183018 7 1 0 1.754007 -2.394922 -0.043142 8 6 0 1.204225 1.399466 -0.706519 9 1 0 0.980802 2.464609 -0.782790 10 1 0 0.659446 0.770144 -1.410965 11 6 0 -1.366781 1.054390 0.129274 12 6 0 -1.159436 -1.226221 0.024352 13 8 0 -1.833284 -0.114417 -0.477452 14 8 0 -1.437781 -2.338386 -0.293445 15 8 0 -1.895601 2.108395 -0.023720 16 6 0 -0.170929 0.664441 0.913530 17 1 0 0.194622 1.322233 1.682463 18 6 0 -0.082376 -0.707273 0.916796 19 1 0 0.241372 -1.301108 1.737576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598805 1.1263646 0.7364780 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.0330956003 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.117215241 A.U. after 15 cycles Convg = 0.3632D-08 -V/T = 2.0024 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 -0.002037714 0.000288886 -0.002879593 2 1 0.001371198 0.000375773 0.000243717 3 6 -0.004803845 0.007983103 -0.001478510 4 1 0.000743545 0.000681520 0.000085932 5 6 0.002145505 -0.004643165 0.004034542 6 1 0.001223101 0.000853234 -0.000975141 7 1 0.001332566 -0.002800868 0.000936854 8 6 0.004517255 -0.004641582 -0.012156461 9 1 -0.004073264 0.012009796 0.003391563 10 1 0.007516113 -0.006507356 0.009934046 11 6 -0.001143925 0.001378402 -0.000082204 12 6 -0.001431024 -0.001651271 0.000514886 13 8 -0.000840506 -0.000047845 -0.000923518 14 8 0.000983514 0.001044733 -0.000215921 15 8 0.000019915 -0.001729731 -0.000991360 16 6 0.005493017 -0.010587290 0.003513791 17 1 -0.006250375 0.002850095 -0.005982445 18 6 -0.001518812 0.004474518 0.000167126 19 1 -0.003246264 0.000669048 0.002862695 ------------------------------------------------------------------- Cartesian Forces: Max 0.012156461 RMS 0.004220554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011313826 RMS 0.001882760 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02168 -0.00875 0.00146 0.00421 0.00694 Eigenvalues --- 0.00756 0.00994 0.01388 0.01502 0.01759 Eigenvalues --- 0.01869 0.02246 0.02411 0.02625 0.03027 Eigenvalues --- 0.03198 0.03446 0.03790 0.03824 0.05931 Eigenvalues --- 0.07057 0.07216 0.07866 0.08240 0.09344 Eigenvalues --- 0.10257 0.11334 0.12420 0.14035 0.14683 Eigenvalues --- 0.15145 0.18861 0.21538 0.23521 0.25449 Eigenvalues --- 0.26447 0.27392 0.28932 0.29375 0.30147 Eigenvalues --- 0.31218 0.32516 0.33287 0.37127 0.39069 Eigenvalues --- 0.40541 0.41849 0.43690 0.55187 0.64027 Eigenvalues --- 0.65433 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 R10 1 -0.40470 -0.32929 -0.32837 -0.30599 -0.23425 R15 R16 R17 D5 D9 1 -0.23132 -0.23031 -0.19958 0.19484 0.17317 RFO step: Lambda0=4.123399966D-04 Lambda=-9.52642576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.05096562 RMS(Int)= 0.00217621 Iteration 2 RMS(Cart)= 0.00196710 RMS(Int)= 0.00109132 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00109132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00022 0.00000 0.00038 0.00038 2.02877 R2 2.64584 -0.00479 0.00000 -0.02078 -0.01987 2.62597 R3 2.60737 -0.00719 0.00000 -0.04166 -0.04136 2.56601 R4 2.02785 -0.00022 0.00000 0.00113 0.00113 2.02897 R5 2.58819 0.00208 0.00000 -0.01566 -0.01497 2.57322 R6 2.02315 0.00031 0.00000 -0.03001 -0.02756 1.99560 R7 2.03420 -0.00200 0.00000 -0.03848 -0.03584 1.99836 R8 4.17340 -0.00026 0.00000 0.06832 0.06547 4.23887 R9 4.68007 -0.00033 0.00000 -0.05159 -0.05265 4.62743 R10 4.59360 -0.00106 0.00000 -0.01559 -0.01524 4.57836 R11 5.05018 -0.00106 0.00000 0.02218 0.02155 5.07174 R12 2.06168 -0.00903 0.00000 -0.06629 -0.06557 1.99611 R13 2.06065 -0.01131 0.00000 -0.06561 -0.06578 1.99487 R14 4.24910 -0.00061 0.00000 0.04267 0.04142 4.29052 R15 4.90328 -0.00197 0.00000 0.00973 0.01096 4.91425 R16 5.15608 -0.00392 0.00000 0.03046 0.03004 5.18612 R17 4.66880 -0.00256 0.00000 -0.05426 -0.05349 4.61531 R18 2.64011 0.00101 0.00000 0.00388 0.00367 2.64378 R19 2.24709 0.00180 0.00000 0.00338 0.00338 2.25048 R20 2.80112 0.00102 0.00000 -0.00221 -0.00174 2.79938 R21 2.63343 0.00089 0.00000 -0.00024 -0.00084 2.63259 R22 2.24820 0.00060 0.00000 0.00232 0.00232 2.25052 R23 2.81932 -0.00003 0.00000 -0.01056 -0.01074 2.80858 R24 2.03317 -0.00768 0.00000 -0.04131 -0.04154 1.99163 R25 2.59757 0.00368 0.00000 0.01632 0.01585 2.61342 R26 2.00981 0.00156 0.00000 -0.00898 -0.00737 2.00245 A1 2.06617 0.00041 0.00000 -0.01748 -0.01921 2.04696 A2 2.07763 0.00025 0.00000 -0.00378 -0.00520 2.07243 A3 2.12529 -0.00073 0.00000 0.00678 0.00609 2.13139 A4 2.07898 -0.00213 0.00000 -0.03061 -0.03159 2.04739 A5 2.10127 0.00375 0.00000 0.04529 0.04571 2.14698 A6 2.08815 -0.00164 0.00000 -0.02453 -0.02551 2.06263 A7 2.09034 0.00119 0.00000 0.02670 0.02740 2.11774 A8 2.11157 -0.00179 0.00000 -0.02402 -0.02540 2.08617 A9 1.74856 0.00098 0.00000 0.02038 0.01850 1.76706 A10 1.71339 0.00085 0.00000 0.05768 0.05657 1.76996 A11 1.99166 0.00038 0.00000 0.00953 0.01057 2.00222 A12 1.93729 -0.00041 0.00000 -0.05541 -0.05754 1.87975 A13 1.45108 -0.00050 0.00000 -0.04338 -0.04182 1.40926 A14 2.12041 -0.00084 0.00000 -0.03702 -0.03748 2.08293 A15 2.09764 0.00055 0.00000 0.04310 0.04364 2.14129 A16 1.68574 -0.00150 0.00000 -0.00513 -0.00533 1.68041 A17 1.51084 0.00049 0.00000 -0.00351 -0.00331 1.50754 A18 1.99981 -0.00006 0.00000 0.00427 0.00413 2.00394 A19 1.58454 0.00059 0.00000 0.01344 0.01392 1.59846 A20 1.96408 -0.00035 0.00000 -0.04619 -0.04658 1.91750 A21 2.13788 -0.00015 0.00000 -0.00360 -0.00377 2.13411 A22 1.85362 -0.00033 0.00000 0.00207 0.00241 1.85603 A23 2.29167 0.00048 0.00000 0.00154 0.00137 2.29304 A24 2.13709 -0.00017 0.00000 -0.00216 -0.00191 2.13518 A25 1.86186 0.00049 0.00000 0.00334 0.00279 1.86466 A26 2.28348 -0.00032 0.00000 -0.00112 -0.00083 2.28265 A27 1.92796 0.00050 0.00000 -0.00624 -0.00685 1.92110 A28 1.59700 -0.00105 0.00000 -0.06014 -0.06014 1.53686 A29 1.86348 -0.00119 0.00000 -0.02471 -0.02647 1.83702 A30 0.71508 -0.00325 0.00000 -0.02383 -0.02410 0.69099 A31 1.40812 0.00131 0.00000 -0.03248 -0.03310 1.37502 A32 1.46815 0.00077 0.00000 -0.00439 -0.00335 1.46481 A33 2.25581 -0.00252 0.00000 -0.04128 -0.04277 2.21304 A34 1.33060 -0.00110 0.00000 -0.06799 -0.06774 1.26286 A35 2.13183 -0.00120 0.00000 -0.01686 -0.01646 2.11537 A36 1.59408 0.00158 0.00000 -0.01074 -0.01149 1.58258 A37 2.08449 0.00011 0.00000 0.02570 0.02356 2.10805 A38 1.89205 -0.00001 0.00000 -0.00829 -0.00970 1.88235 A39 2.19756 0.00018 0.00000 0.02406 0.02379 2.22134 A40 1.69853 0.00003 0.00000 -0.01241 -0.01292 1.68561 A41 1.92089 -0.00001 0.00000 0.01510 0.01458 1.93547 A42 0.71574 -0.00006 0.00000 -0.01201 -0.01084 0.70489 A43 1.31496 -0.00058 0.00000 -0.03748 -0.03523 1.27972 A44 1.80099 0.00046 0.00000 0.06737 0.06757 1.86856 A45 1.99748 -0.00056 0.00000 -0.09043 -0.09101 1.90647 A46 1.63238 0.00093 0.00000 0.03833 0.03829 1.67067 A47 2.30987 -0.00052 0.00000 -0.00777 -0.01151 2.29835 A48 1.28224 -0.00054 0.00000 -0.08118 -0.07909 1.20315 A49 1.87464 -0.00059 0.00000 0.00076 0.00166 1.87630 A50 2.07966 0.00074 0.00000 0.02065 0.01872 2.09837 A51 2.18785 0.00016 0.00000 0.01401 0.01294 2.20079 D1 0.01795 0.00017 0.00000 0.02104 0.02121 0.03916 D2 -2.93911 0.00046 0.00000 0.08465 0.08529 -2.85381 D3 2.97815 -0.00029 0.00000 -0.07172 -0.07177 2.90638 D4 0.02110 0.00000 0.00000 -0.00811 -0.00769 0.01341 D5 -2.73280 -0.00015 0.00000 -0.06471 -0.06534 -2.79814 D6 -0.05928 -0.00057 0.00000 -0.03204 -0.03055 -0.08983 D7 1.90513 -0.00038 0.00000 -0.04151 -0.04219 1.86294 D8 1.45696 -0.00086 0.00000 -0.05130 -0.05031 1.40665 D9 0.59134 0.00029 0.00000 0.03002 0.03033 0.62167 D10 -3.01833 -0.00013 0.00000 0.06269 0.06512 -2.95321 D11 -1.05392 0.00007 0.00000 0.05322 0.05349 -1.00043 D12 -1.50209 -0.00041 0.00000 0.04343 0.04536 -1.45672 D13 3.03026 0.00054 0.00000 0.00847 0.00787 3.03813 D14 -0.51231 -0.00050 0.00000 0.04005 0.04021 -0.47210 D15 1.09218 0.00036 0.00000 0.00230 0.00124 1.09341 D16 1.48009 -0.00052 0.00000 -0.00787 -0.00895 1.47114 D17 0.07418 0.00088 0.00000 0.07300 0.07302 0.14720 D18 2.81479 -0.00016 0.00000 0.10458 0.10536 2.92015 D19 -1.86391 0.00070 0.00000 0.06683 0.06639 -1.79752 D20 -1.47600 -0.00017 0.00000 0.05666 0.05621 -1.41979 D21 2.66566 -0.00071 0.00000 -0.10293 -0.10336 2.56231 D22 0.71799 -0.00007 0.00000 -0.10253 -0.10344 0.61455 D23 -3.03428 0.00336 0.00000 0.00965 0.00952 -3.02476 D24 -1.11891 0.00284 0.00000 -0.02227 -0.02128 -1.14019 D25 -2.98637 -0.00057 0.00000 0.05315 0.05265 -2.93372 D26 0.16071 -0.00027 0.00000 0.05110 0.05079 0.21150 D27 1.73560 -0.00118 0.00000 -0.08506 -0.08536 1.65024 D28 2.08749 -0.00181 0.00000 -0.08965 -0.09021 1.99728 D29 1.36107 0.00181 0.00000 -0.06915 -0.06922 1.29185 D30 -2.83834 -0.00012 0.00000 -0.12222 -0.12292 -2.96126 D31 -0.15345 0.00047 0.00000 -0.03606 -0.03595 -0.18940 D32 -1.39984 -0.00084 0.00000 -0.08734 -0.08743 -1.48726 D33 -1.04795 -0.00147 0.00000 -0.09193 -0.09228 -1.14023 D34 -1.77437 0.00215 0.00000 -0.07143 -0.07129 -1.84566 D35 0.30941 0.00022 0.00000 -0.12450 -0.12499 0.18442 D36 2.99430 0.00081 0.00000 -0.03835 -0.03802 2.95628 D37 3.07042 -0.00006 0.00000 -0.04687 -0.04620 3.02422 D38 -0.10884 0.00002 0.00000 -0.04553 -0.04492 -0.15376 D39 -1.97668 0.00039 0.00000 0.01010 0.01021 -1.96647 D40 -1.72815 -0.00023 0.00000 -0.03987 -0.04143 -1.76958 D41 -2.37563 0.00058 0.00000 0.01020 0.01280 -2.36282 D42 0.00855 0.00023 0.00000 0.02173 0.02131 0.02986 D43 2.63315 0.00075 0.00000 0.08411 0.08433 2.71748 D44 1.12290 0.00048 0.00000 0.01158 0.01162 1.13452 D45 1.37143 -0.00013 0.00000 -0.03840 -0.04002 1.33141 D46 0.72395 0.00067 0.00000 0.01168 0.01421 0.73816 D47 3.10813 0.00032 0.00000 0.02321 0.02271 3.13084 D48 -0.55045 0.00085 0.00000 0.08558 0.08573 -0.46472 D49 0.21800 0.00098 0.00000 0.08013 0.07962 0.29762 D50 -0.24176 0.00062 0.00000 0.06628 0.06801 -0.17374 D51 0.34077 0.00162 0.00000 0.14146 0.13961 0.48038 D52 -1.61231 0.00122 0.00000 0.08763 0.08751 -1.52479 D53 2.08700 0.00045 0.00000 0.01821 0.01788 2.10488 D54 0.29600 -0.00144 0.00000 0.06735 0.06682 0.36282 D55 -0.16376 -0.00180 0.00000 0.05350 0.05522 -0.10854 D56 0.41877 -0.00080 0.00000 0.12867 0.12682 0.54559 D57 -1.53431 -0.00120 0.00000 0.07485 0.07472 -1.45959 D58 2.16499 -0.00197 0.00000 0.00543 0.00509 2.17008 D59 0.59298 -0.00001 0.00000 0.07615 0.07561 0.66859 D60 0.13322 -0.00036 0.00000 0.06230 0.06401 0.19723 D61 0.71575 0.00063 0.00000 0.13747 0.13560 0.85136 D62 -1.23732 0.00023 0.00000 0.08365 0.08351 -1.15382 D63 2.46198 -0.00053 0.00000 0.01423 0.01387 2.47585 D64 1.91828 -0.00063 0.00000 0.00125 0.00102 1.91930 D65 1.45852 -0.00099 0.00000 -0.01260 -0.01058 1.44794 D66 2.04105 0.00001 0.00000 0.06258 0.06102 2.10207 D67 0.08797 -0.00039 0.00000 0.00875 0.00892 0.09689 D68 -2.49591 -0.00116 0.00000 -0.06066 -0.06071 -2.55663 D69 -1.71737 -0.00002 0.00000 0.09412 0.09430 -1.62307 D70 -2.17713 -0.00038 0.00000 0.08027 0.08270 -2.09444 D71 -1.59460 0.00062 0.00000 0.15544 0.15429 -1.44031 D72 2.73550 0.00022 0.00000 0.10161 0.10220 2.83770 D73 0.15162 -0.00055 0.00000 0.03220 0.03256 0.18418 Item Value Threshold Converged? Maximum Force 0.011314 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.230171 0.001800 NO RMS Displacement 0.051025 0.001200 NO Predicted change in Energy=-4.719752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295085 2.625955 0.677596 2 1 0 -0.328408 2.901356 1.714715 3 6 0 0.107701 1.330869 0.375088 4 1 0 0.324201 0.677257 1.198935 5 6 0 -0.335107 3.607200 -0.260154 6 1 0 -0.610695 3.401735 -1.258664 7 1 0 -0.480121 4.610439 0.041110 8 6 0 0.505241 0.949338 -0.870143 9 1 0 0.888950 -0.024012 -1.015453 10 1 0 0.166991 1.427908 -1.748170 11 6 0 2.472307 1.905532 -2.399014 12 6 0 1.486839 3.970624 -2.393866 13 8 0 1.808530 2.862397 -3.174315 14 8 0 1.022642 4.963987 -2.858685 15 8 0 3.027751 0.969485 -2.882280 16 6 0 2.307527 2.325133 -0.987903 17 1 0 2.853832 1.855955 -0.218368 18 6 0 1.787783 3.606710 -0.984646 19 1 0 1.994265 4.362302 -0.270992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073579 0.000000 3 C 1.389603 2.109792 0.000000 4 H 2.110150 2.374561 1.073687 0.000000 5 C 1.357873 2.097229 2.404433 3.338891 0.000000 6 H 2.109633 3.028375 2.733812 3.786371 1.056025 7 H 2.092254 2.396860 3.348531 4.178207 1.057486 8 C 2.418070 3.344673 1.361692 2.094729 2.853507 9 H 3.360161 4.182530 2.092763 2.390447 3.905701 10 H 2.744663 3.795793 2.126301 3.045262 2.686189 11 C 4.200357 5.075276 3.690154 4.366721 3.918159 12 C 3.797008 4.617239 4.066625 5.010610 2.829186 13 O 4.395261 5.335789 4.223347 5.109147 3.693542 14 O 4.439378 5.195745 4.949137 5.943749 3.230591 15 O 5.143719 6.010681 4.389502 4.904171 5.014170 16 C 3.104508 3.818944 2.772281 3.381026 3.026026 17 H 3.363232 3.867340 2.858171 3.130033 3.638398 18 C 2.839589 3.501762 3.138631 3.935961 2.243112 19 H 3.025862 3.387064 3.628516 4.304573 2.448728 6 7 8 9 10 6 H 0.000000 7 H 1.779727 0.000000 8 C 2.722226 3.899356 0.000000 9 H 3.747510 4.946597 1.056295 0.000000 10 H 2.177247 3.707935 1.055639 1.779374 0.000000 11 C 3.611636 4.689089 2.668539 2.853839 2.442581 12 C 2.451930 3.194903 3.523270 4.267858 2.936721 13 O 3.132611 4.316542 3.266124 3.719902 2.605053 14 O 2.769203 3.285134 4.509923 5.319353 3.803846 15 O 4.668003 5.840199 3.226787 3.007748 3.111319 16 C 3.122243 3.748663 2.270443 2.744377 2.442317 17 H 3.933776 4.332407 2.600509 2.833793 3.121320 18 C 2.422766 2.683848 2.952905 3.740454 2.820836 19 H 2.946862 2.506305 3.771537 4.584288 3.759209 11 12 13 14 15 11 C 0.000000 12 C 2.288183 0.000000 13 O 1.399029 1.393109 0.000000 14 O 3.415696 1.190926 2.265817 0.000000 15 O 1.190902 3.408782 2.270441 4.469572 0.000000 16 C 1.481367 2.314714 2.306089 3.480561 2.438271 17 H 2.214325 3.327655 3.292902 4.470391 2.812918 18 C 2.315819 1.486238 2.312809 2.437143 3.477570 19 H 3.285227 2.217541 3.273148 2.828822 4.404330 16 17 18 19 16 C 0.000000 17 H 1.053927 0.000000 18 C 1.382962 2.188329 0.000000 19 H 2.182235 2.650169 1.059649 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594464 -0.260935 0.046641 2 1 0 3.422615 -0.441069 0.705647 3 6 0 2.256344 1.063371 -0.204128 4 1 0 2.867590 1.821802 0.247496 5 6 0 1.753741 -1.287652 -0.241203 6 1 0 1.127985 -1.263233 -1.091509 7 1 0 1.973161 -2.257513 0.118662 8 6 0 1.060652 1.435250 -0.739134 9 1 0 0.826015 2.462097 -0.818443 10 1 0 0.494889 0.801770 -1.366021 11 6 0 -1.416456 0.982459 0.144051 12 6 0 -1.064597 -1.274288 0.005954 13 8 0 -1.762353 -0.193944 -0.529532 14 8 0 -1.278854 -2.398094 -0.324893 15 8 0 -2.027709 1.995605 0.009320 16 6 0 -0.225404 0.658889 0.963287 17 1 0 0.131266 1.336311 1.687613 18 6 0 -0.060118 -0.714067 0.947271 19 1 0 0.316053 -1.306870 1.740956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5569872 1.1379882 0.7475826 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.9551174747 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.116292180 A.U. after 16 cycles Convg = 0.5050D-08 -V/T = 2.0019 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 0.005261948 0.005322548 0.005576399 2 1 -0.001898280 0.000294980 0.000553357 3 6 0.002303032 -0.008061038 0.001065048 4 1 -0.002495347 -0.002127331 -0.000367682 5 6 -0.004258922 -0.004192269 0.003918752 6 1 -0.001417000 -0.003085280 -0.011333965 7 1 -0.001462451 0.012603144 0.002129879 8 6 -0.003252233 0.001450228 0.013381356 9 1 0.007750558 -0.011583482 -0.002888838 10 1 -0.005224070 0.007417287 -0.008708798 11 6 0.001751009 -0.003033947 -0.003432893 12 6 -0.001577926 0.001959291 -0.001187477 13 8 0.001971829 -0.000262474 0.000536593 14 8 0.000762184 -0.000619760 0.000650727 15 8 -0.001772120 0.000837531 0.001198166 16 6 -0.010351714 0.016441145 -0.010561837 17 1 0.004373843 -0.003007259 0.005643202 18 6 0.011392414 -0.012639380 -0.000188607 19 1 -0.001856753 0.002286067 0.004016618 ------------------------------------------------------------------- Cartesian Forces: Max 0.016441145 RMS 0.005906585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011551774 RMS 0.002505722 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02565 -0.00370 0.00152 0.00477 0.00707 Eigenvalues --- 0.00863 0.00969 0.01435 0.01677 0.01786 Eigenvalues --- 0.01866 0.02214 0.02512 0.02667 0.03024 Eigenvalues --- 0.03197 0.03420 0.03790 0.03867 0.06025 Eigenvalues --- 0.07100 0.07183 0.07930 0.08952 0.09480 Eigenvalues --- 0.10511 0.11258 0.12541 0.13882 0.14707 Eigenvalues --- 0.15020 0.18815 0.21540 0.23968 0.25758 Eigenvalues --- 0.26822 0.27897 0.29356 0.29550 0.30276 Eigenvalues --- 0.31366 0.32638 0.33739 0.37244 0.39332 Eigenvalues --- 0.40574 0.42127 0.43760 0.55180 0.64034 Eigenvalues --- 0.65460 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 -0.40292 -0.31836 -0.31641 -0.25106 -0.22584 R15 R10 D5 D18 R17 1 -0.22001 -0.21526 0.19600 -0.18357 -0.17121 RFO step: Lambda0=5.070251213D-04 Lambda=-4.82173023D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.04938608 RMS(Int)= 0.00166934 Iteration 2 RMS(Cart)= 0.00162953 RMS(Int)= 0.00056104 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00056104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 0.00067 0.00000 0.00068 0.00068 2.02945 R2 2.62597 0.00842 0.00000 0.02979 0.02986 2.65583 R3 2.56601 0.00582 0.00000 0.01509 0.01547 2.58148 R4 2.02897 0.00051 0.00000 0.00051 0.00051 2.02949 R5 2.57322 0.00133 0.00000 0.03155 0.03125 2.60447 R6 1.99560 0.00877 0.00000 0.04119 0.04110 2.03670 R7 1.99836 0.00907 0.00000 0.03893 0.03893 2.03729 R8 4.23887 0.00137 0.00000 -0.01803 -0.01802 4.22084 R9 4.62743 0.00030 0.00000 -0.11611 -0.11683 4.51060 R10 4.57836 0.00106 0.00000 -0.02052 -0.02027 4.55810 R11 5.07174 0.00368 0.00000 -0.02023 -0.01988 5.05185 R12 1.99611 0.01012 0.00000 0.04840 0.04886 2.04497 R13 1.99487 0.01155 0.00000 0.03687 0.03702 2.03189 R14 4.29052 0.00071 0.00000 -0.10174 -0.10293 4.18758 R15 4.91425 0.00060 0.00000 -0.09679 -0.09675 4.81750 R16 5.18612 0.00273 0.00000 -0.10593 -0.10596 5.08016 R17 4.61531 0.00029 0.00000 -0.06777 -0.06732 4.54799 R18 2.64378 -0.00167 0.00000 -0.00201 -0.00218 2.64160 R19 2.25048 -0.00197 0.00000 -0.00466 -0.00466 2.24582 R20 2.79938 0.00214 0.00000 0.00755 0.00741 2.80679 R21 2.63259 0.00009 0.00000 0.00680 0.00681 2.63940 R22 2.25052 -0.00107 0.00000 -0.00406 -0.00406 2.24646 R23 2.80858 0.00142 0.00000 0.00416 0.00436 2.81294 R24 1.99163 0.00766 0.00000 0.01699 0.01734 2.00897 R25 2.61342 -0.00797 0.00000 -0.02780 -0.02785 2.58557 R26 2.00245 0.00364 0.00000 0.02361 0.02434 2.02678 A1 2.04696 0.00115 0.00000 0.01844 0.01754 2.06450 A2 2.07243 0.00045 0.00000 0.01852 0.01763 2.09006 A3 2.13139 -0.00145 0.00000 -0.01800 -0.01903 2.11236 A4 2.04739 0.00233 0.00000 -0.00030 0.00006 2.04746 A5 2.14698 -0.00362 0.00000 0.00849 0.00732 2.15430 A6 2.06263 0.00123 0.00000 -0.00914 -0.00847 2.05417 A7 2.11774 -0.00047 0.00000 -0.01642 -0.01618 2.10157 A8 2.08617 0.00260 0.00000 0.03732 0.03754 2.12371 A9 1.76706 0.00049 0.00000 -0.00297 -0.00422 1.76284 A10 1.76996 -0.00052 0.00000 0.01742 0.01713 1.78709 A11 2.00222 -0.00100 0.00000 -0.01105 -0.01161 1.99062 A12 1.87975 -0.00042 0.00000 -0.00436 -0.00479 1.87496 A13 1.40926 -0.00141 0.00000 -0.03324 -0.03289 1.37636 A14 2.08293 0.00297 0.00000 0.02028 0.01950 2.10243 A15 2.14129 -0.00186 0.00000 -0.02618 -0.02542 2.11587 A16 1.68041 0.00222 0.00000 0.02275 0.02167 1.70208 A17 1.50754 0.00010 0.00000 -0.00268 -0.00336 1.50418 A18 2.00394 -0.00037 0.00000 0.00268 0.00294 2.00688 A19 1.59846 -0.00122 0.00000 -0.00755 -0.00692 1.59154 A20 1.91750 -0.00044 0.00000 0.02294 0.02242 1.93992 A21 2.13411 0.00072 0.00000 0.00715 0.00731 2.14142 A22 1.85603 -0.00062 0.00000 -0.00903 -0.00936 1.84667 A23 2.29304 -0.00010 0.00000 0.00189 0.00205 2.29509 A24 2.13518 0.00024 0.00000 0.00306 0.00293 2.13811 A25 1.86466 0.00023 0.00000 -0.00636 -0.00619 1.85846 A26 2.28265 -0.00046 0.00000 0.00372 0.00361 2.28626 A27 1.92110 -0.00110 0.00000 0.00098 0.00097 1.92207 A28 1.53686 0.00090 0.00000 0.01081 0.01093 1.54779 A29 1.83702 0.00176 0.00000 -0.00793 -0.00884 1.82817 A30 0.69099 0.00363 0.00000 0.03053 0.03126 0.72225 A31 1.37502 -0.00239 0.00000 -0.02385 -0.02385 1.35117 A32 1.46481 -0.00118 0.00000 0.00494 0.00564 1.47044 A33 2.21304 0.00350 0.00000 0.00819 0.00674 2.21978 A34 1.26286 0.00133 0.00000 0.02830 0.02892 1.29178 A35 2.11537 0.00081 0.00000 0.01444 0.01372 2.12909 A36 1.58258 -0.00127 0.00000 -0.04135 -0.04167 1.54092 A37 2.10805 -0.00037 0.00000 -0.00290 -0.00362 2.10443 A38 1.88235 0.00158 0.00000 0.00542 0.00576 1.88811 A39 2.22134 -0.00118 0.00000 -0.00002 0.00042 2.22176 A40 1.68561 0.00050 0.00000 0.04498 0.04501 1.73061 A41 1.93547 0.00065 0.00000 0.01492 0.01374 1.94920 A42 0.70489 0.00268 0.00000 0.01553 0.01534 0.72024 A43 1.27972 -0.00068 0.00000 0.02960 0.02976 1.30948 A44 1.86856 -0.00102 0.00000 0.03136 0.03061 1.89917 A45 1.90647 0.00108 0.00000 -0.05561 -0.05533 1.85114 A46 1.67067 -0.00139 0.00000 0.04306 0.04257 1.71324 A47 2.29835 0.00293 0.00000 0.01896 0.01733 2.31569 A48 1.20315 -0.00178 0.00000 -0.07077 -0.07028 1.13287 A49 1.87630 -0.00011 0.00000 0.00356 0.00279 1.87909 A50 2.09837 0.00010 0.00000 -0.00320 -0.00297 2.09540 A51 2.20079 0.00017 0.00000 0.00339 0.00385 2.20464 D1 0.03916 -0.00035 0.00000 0.01514 0.01487 0.05404 D2 -2.85381 -0.00027 0.00000 0.02093 0.02116 -2.83265 D3 2.90638 0.00040 0.00000 0.09686 0.09594 3.00232 D4 0.01341 0.00048 0.00000 0.10265 0.10223 0.11563 D5 -2.79814 -0.00090 0.00000 0.05424 0.05387 -2.74427 D6 -0.08983 0.00185 0.00000 0.07813 0.07833 -0.01150 D7 1.86294 0.00118 0.00000 0.07280 0.07262 1.93556 D8 1.40665 0.00034 0.00000 0.05517 0.05564 1.46229 D9 0.62167 -0.00176 0.00000 -0.02850 -0.02824 0.59343 D10 -2.95321 0.00100 0.00000 -0.00461 -0.00378 -2.95698 D11 -1.00043 0.00033 0.00000 -0.00994 -0.00949 -1.00992 D12 -1.45672 -0.00051 0.00000 -0.02757 -0.02647 -1.48319 D13 3.03813 -0.00236 0.00000 -0.07433 -0.07524 2.96289 D14 -0.47210 -0.00001 0.00000 -0.08384 -0.08391 -0.55601 D15 1.09341 -0.00179 0.00000 -0.06543 -0.06651 1.02690 D16 1.47114 -0.00082 0.00000 -0.06283 -0.06394 1.40721 D17 0.14720 -0.00242 0.00000 -0.06970 -0.07008 0.07711 D18 2.92015 -0.00007 0.00000 -0.07921 -0.07875 2.84140 D19 -1.79752 -0.00185 0.00000 -0.06080 -0.06135 -1.85887 D20 -1.41979 -0.00088 0.00000 -0.05819 -0.05878 -1.47857 D21 2.56231 0.00219 0.00000 -0.03926 -0.03823 2.52408 D22 0.61455 0.00190 0.00000 -0.06783 -0.06716 0.54739 D23 -3.02476 -0.00372 0.00000 -0.05251 -0.05100 -3.07576 D24 -1.14019 -0.00174 0.00000 -0.04432 -0.04256 -1.18275 D25 -2.93372 0.00001 0.00000 0.02266 0.02200 -2.91172 D26 0.21150 -0.00015 0.00000 0.01782 0.01722 0.22872 D27 1.65024 0.00200 0.00000 -0.03847 -0.03898 1.61126 D28 1.99728 0.00282 0.00000 -0.03147 -0.03262 1.96466 D29 1.29185 -0.00170 0.00000 -0.07163 -0.07119 1.22065 D30 -2.96126 -0.00006 0.00000 -0.04027 -0.04030 -3.00156 D31 -0.18940 -0.00022 0.00000 -0.03393 -0.03361 -0.22300 D32 -1.48726 0.00182 0.00000 -0.04393 -0.04437 -1.53163 D33 -1.14023 0.00264 0.00000 -0.03692 -0.03801 -1.17824 D34 -1.84566 -0.00189 0.00000 -0.07709 -0.07658 -1.92224 D35 0.18442 -0.00025 0.00000 -0.04573 -0.04569 0.13873 D36 2.95628 -0.00041 0.00000 -0.03939 -0.03899 2.91729 D37 3.02422 -0.00043 0.00000 -0.00867 -0.00838 3.01584 D38 -0.15376 -0.00012 0.00000 0.00210 0.00224 -0.15152 D39 -1.96647 -0.00082 0.00000 -0.05919 -0.05876 -2.02522 D40 -1.76958 0.00129 0.00000 -0.06452 -0.06392 -1.83350 D41 -2.36282 -0.00249 0.00000 -0.07238 -0.07237 -2.43519 D42 0.02986 0.00005 0.00000 -0.02415 -0.02417 0.00569 D43 2.71748 0.00040 0.00000 -0.01565 -0.01567 2.70181 D44 1.13452 -0.00045 0.00000 -0.04722 -0.04694 1.08758 D45 1.33141 0.00166 0.00000 -0.05255 -0.05211 1.27930 D46 0.73816 -0.00212 0.00000 -0.06042 -0.06055 0.67761 D47 3.13084 0.00042 0.00000 -0.01218 -0.01235 3.11850 D48 -0.46472 0.00077 0.00000 -0.00369 -0.00385 -0.46857 D49 0.29762 -0.00122 0.00000 0.08434 0.08430 0.38192 D50 -0.17374 -0.00303 0.00000 0.06526 0.06543 -0.10832 D51 0.48038 -0.00205 0.00000 0.10930 0.10953 0.58992 D52 -1.52479 -0.00202 0.00000 0.02454 0.02458 -1.50021 D53 2.10488 -0.00237 0.00000 0.01760 0.01770 2.12258 D54 0.36282 0.00161 0.00000 0.11914 0.11923 0.48206 D55 -0.10854 -0.00020 0.00000 0.10005 0.10036 -0.00818 D56 0.54559 0.00079 0.00000 0.14409 0.14447 0.69006 D57 -1.45959 0.00082 0.00000 0.05933 0.05951 -1.40007 D58 2.17008 0.00047 0.00000 0.05240 0.05264 2.22272 D59 0.66859 -0.00003 0.00000 0.07956 0.07927 0.74786 D60 0.19723 -0.00184 0.00000 0.06048 0.06040 0.25763 D61 0.85136 -0.00086 0.00000 0.10451 0.10451 0.95586 D62 -1.15382 -0.00082 0.00000 0.01976 0.01955 -1.13427 D63 2.47585 -0.00117 0.00000 0.01282 0.01267 2.48852 D64 1.91930 0.00080 0.00000 0.09503 0.09485 2.01415 D65 1.44794 -0.00101 0.00000 0.07594 0.07598 1.52392 D66 2.10207 -0.00002 0.00000 0.11998 0.12008 2.22215 D67 0.09689 0.00001 0.00000 0.03522 0.03513 0.13202 D68 -2.55663 -0.00034 0.00000 0.02829 0.02825 -2.52837 D69 -1.62307 0.00092 0.00000 0.10123 0.10114 -1.52194 D70 -2.09444 -0.00089 0.00000 0.08215 0.08227 -2.01217 D71 -1.44031 0.00009 0.00000 0.12619 0.12637 -1.31393 D72 2.83770 0.00012 0.00000 0.04143 0.04142 2.87912 D73 0.18418 -0.00023 0.00000 0.03449 0.03454 0.21873 Item Value Threshold Converged? Maximum Force 0.011552 0.000450 NO RMS Force 0.002506 0.000300 NO Maximum Displacement 0.177449 0.001800 NO RMS Displacement 0.049212 0.001200 NO Predicted change in Energy=-2.873688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259604 2.636807 0.730588 2 1 0 -0.302871 2.876187 1.776614 3 6 0 0.092550 1.327389 0.361035 4 1 0 0.251229 0.618065 1.151646 5 6 0 -0.321616 3.637711 -0.197021 6 1 0 -0.642718 3.428795 -1.204414 7 1 0 -0.424203 4.671414 0.091431 8 6 0 0.522317 0.984663 -0.902829 9 1 0 0.936785 0.003488 -1.094050 10 1 0 0.163651 1.503743 -1.773481 11 6 0 2.510569 1.887664 -2.384920 12 6 0 1.459710 3.922777 -2.434971 13 8 0 1.829478 2.806491 -3.188616 14 8 0 0.979984 4.893895 -2.924853 15 8 0 3.121653 0.972113 -2.832946 16 6 0 2.282796 2.327990 -0.984808 17 1 0 2.803063 1.865781 -0.181149 18 6 0 1.756398 3.590550 -1.014632 19 1 0 1.945974 4.374646 -0.307830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073939 0.000000 3 C 1.405403 2.135181 0.000000 4 H 2.124514 2.407640 1.073958 0.000000 5 C 1.366058 2.115539 2.412581 3.356385 0.000000 6 H 2.125619 3.050803 2.721609 3.774966 1.077773 7 H 2.138981 2.465239 3.394440 4.243808 1.078086 8 C 2.451333 3.382043 1.378228 2.104460 2.872117 9 H 3.419798 4.246159 2.140729 2.427107 3.949153 10 H 2.780888 3.834634 2.142968 3.057526 2.697134 11 C 4.235737 5.119667 3.701486 4.384496 3.983823 12 C 3.824987 4.683962 4.052508 5.024478 2.874510 13 O 4.444459 5.404191 4.219560 5.110573 3.777271 14 O 4.471384 5.274529 4.929966 5.952450 3.273107 15 O 5.186798 6.049869 4.416243 4.923582 5.090149 16 C 3.082491 3.822519 2.758564 3.408159 3.019758 17 H 3.287198 3.807963 2.816152 3.137674 3.592159 18 C 2.831905 3.541463 3.127739 3.974162 2.233574 19 H 2.993822 3.412856 3.628821 4.371972 2.386905 6 7 8 9 10 6 H 0.000000 7 H 1.808609 0.000000 8 C 2.724343 3.934030 0.000000 9 H 3.773557 5.004717 1.082152 0.000000 10 H 2.163305 3.722581 1.075230 1.819375 0.000000 11 C 3.702958 4.742834 2.639158 2.773673 2.455460 12 C 2.485658 3.239182 3.443644 4.175206 2.822953 13 O 3.230491 4.394966 3.201961 3.611223 2.544552 14 O 2.782012 3.334548 4.424945 5.222048 3.672219 15 O 4.780993 5.899992 3.237601 2.955611 3.186671 16 C 3.133470 3.738686 2.215973 2.688306 2.406692 17 H 3.919629 4.284988 2.549313 2.790075 3.103722 18 C 2.412041 2.673325 2.885499 3.680365 2.732665 19 H 2.898245 2.421822 3.724623 4.554517 3.683326 11 12 13 14 15 11 C 0.000000 12 C 2.290960 0.000000 13 O 1.397875 1.396712 0.000000 14 O 3.416379 1.188778 2.269023 0.000000 15 O 1.188438 3.409818 2.271818 4.469404 0.000000 16 C 1.485288 2.307334 2.300267 3.470586 2.440839 17 H 2.223205 3.333998 3.298130 4.474484 2.816411 18 C 2.312203 1.488544 2.312206 2.439359 3.467910 19 H 3.289096 2.228311 3.282013 2.837529 4.397234 16 17 18 19 16 C 0.000000 17 H 1.063101 0.000000 18 C 1.368226 2.182895 0.000000 19 H 2.181869 2.654252 1.072528 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630107 -0.142283 0.092477 2 1 0 3.485536 -0.233978 0.735267 3 6 0 2.204691 1.147163 -0.270159 4 1 0 2.793071 1.975913 0.076782 5 6 0 1.856654 -1.237957 -0.167104 6 1 0 1.244385 -1.276000 -1.053262 7 1 0 2.086903 -2.205152 0.249777 8 6 0 0.952852 1.418752 -0.778738 9 1 0 0.614898 2.440995 -0.887639 10 1 0 0.428768 0.700318 -1.383147 11 6 0 -1.465489 0.936053 0.161359 12 6 0 -1.012988 -1.302992 -0.013054 13 8 0 -1.770613 -0.245229 -0.520938 14 8 0 -1.186073 -2.430742 -0.346839 15 8 0 -2.130163 1.917423 0.074729 16 6 0 -0.228108 0.650296 0.931626 17 1 0 0.143595 1.352660 1.637816 18 6 0 -0.020062 -0.701961 0.918944 19 1 0 0.391707 -1.288793 1.716685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5734991 1.1244798 0.7444900 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.4107528581 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.115493535 A.U. after 16 cycles Convg = 0.4155D-08 -V/T = 2.0023 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 -0.000747101 -0.006712093 -0.007849035 2 1 0.000614954 -0.000461514 -0.000424247 3 6 0.004504413 -0.000154636 0.000435589 4 1 0.000232656 -0.000189836 0.000324213 5 6 -0.003342056 0.001661583 -0.007699558 6 1 0.002100255 0.000684936 0.004452528 7 1 -0.000821187 -0.004373624 0.000861259 8 6 -0.005175066 0.001347233 0.006525677 9 1 -0.003847206 0.005374219 0.001881926 10 1 0.000998557 -0.001858004 0.002487784 11 6 -0.000318874 0.002282666 0.000344564 12 6 0.002553875 -0.001939379 0.001996246 13 8 0.001248510 0.001248521 -0.001253612 14 8 -0.001400709 0.001523582 -0.001071924 15 8 -0.000773503 -0.002449584 -0.000601670 16 6 -0.002504742 -0.007057770 -0.003640410 17 1 0.002771998 0.001739717 -0.000487186 18 6 0.004902031 0.014124091 0.007805934 19 1 -0.000996806 -0.004790109 -0.004088077 ------------------------------------------------------------------- Cartesian Forces: Max 0.014124091 RMS 0.003789104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008390944 RMS 0.001680670 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02663 -0.00089 0.00193 0.00571 0.00719 Eigenvalues --- 0.00886 0.00981 0.01445 0.01677 0.01790 Eigenvalues --- 0.01875 0.02236 0.02558 0.02702 0.03028 Eigenvalues --- 0.03197 0.03419 0.03789 0.03970 0.05841 Eigenvalues --- 0.07126 0.07216 0.07937 0.09224 0.09336 Eigenvalues --- 0.10638 0.11244 0.12630 0.13986 0.14731 Eigenvalues --- 0.15232 0.18801 0.21528 0.24134 0.25839 Eigenvalues --- 0.26724 0.28218 0.29441 0.29785 0.30314 Eigenvalues --- 0.31359 0.32491 0.33892 0.37543 0.39356 Eigenvalues --- 0.40610 0.42105 0.43833 0.55060 0.64034 Eigenvalues --- 0.65500 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 -0.40195 -0.32163 -0.31421 -0.25766 -0.23416 R15 R10 D5 D18 R17 1 -0.22325 -0.21431 0.20031 -0.19085 -0.17291 RFO step: Lambda0=1.994902369D-06 Lambda=-4.06426691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.07532536 RMS(Int)= 0.00469033 Iteration 2 RMS(Cart)= 0.00470286 RMS(Int)= 0.00155839 Iteration 3 RMS(Cart)= 0.00002417 RMS(Int)= 0.00155820 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00054 0.00000 -0.00074 -0.00074 2.02871 R2 2.65583 -0.00662 0.00000 -0.01471 -0.01246 2.64336 R3 2.58148 0.00048 0.00000 -0.00418 -0.00228 2.57919 R4 2.02949 0.00040 0.00000 -0.00085 -0.00085 2.02863 R5 2.60447 -0.00839 0.00000 -0.00775 -0.00720 2.59728 R6 2.03670 -0.00530 0.00000 -0.00660 -0.00430 2.03240 R7 2.03729 -0.00182 0.00000 -0.00713 -0.00443 2.03285 R8 4.22084 -0.00080 0.00000 0.04232 0.03806 4.25891 R9 4.51060 0.00093 0.00000 0.13568 0.13511 4.64571 R10 4.55810 0.00003 0.00000 0.05106 0.05159 4.60969 R11 5.05185 -0.00065 0.00000 0.05058 0.05000 5.10185 R12 2.04497 -0.00510 0.00000 -0.00556 -0.00415 2.04082 R13 2.03189 -0.00134 0.00000 -0.00015 -0.00112 2.03077 R14 4.18758 0.00203 0.00000 -0.01944 -0.02107 4.16651 R15 4.81750 0.00108 0.00000 -0.04157 -0.04038 4.77712 R16 5.08016 -0.00131 0.00000 -0.03235 -0.03221 5.04795 R17 4.54799 0.00027 0.00000 0.00116 0.00141 4.54940 R18 2.64160 0.00075 0.00000 -0.00394 -0.00398 2.63763 R19 2.24582 0.00172 0.00000 0.00099 0.00099 2.24681 R20 2.80679 0.00076 0.00000 0.00076 0.00102 2.80781 R21 2.63940 0.00037 0.00000 0.00143 0.00111 2.64051 R22 2.24646 0.00225 0.00000 0.00077 0.00077 2.24723 R23 2.81294 -0.00086 0.00000 -0.00585 -0.00599 2.80695 R24 2.00897 -0.00024 0.00000 -0.00081 -0.00110 2.00787 R25 2.58557 0.00318 0.00000 0.01434 0.01209 2.59766 R26 2.02678 -0.00629 0.00000 -0.00797 -0.00587 2.02091 A1 2.06450 -0.00263 0.00000 0.00359 0.00310 2.06760 A2 2.09006 -0.00190 0.00000 -0.00190 -0.00190 2.08816 A3 2.11236 0.00458 0.00000 -0.00457 -0.00446 2.10790 A4 2.04746 0.00185 0.00000 0.00954 0.01020 2.05765 A5 2.15430 -0.00332 0.00000 -0.01418 -0.01589 2.13842 A6 2.05417 0.00164 0.00000 0.00735 0.00809 2.06226 A7 2.10157 0.00072 0.00000 0.00041 0.00131 2.10287 A8 2.12371 -0.00267 0.00000 -0.00753 -0.00752 2.11619 A9 1.76284 -0.00088 0.00000 -0.01485 -0.01929 1.74355 A10 1.78709 0.00031 0.00000 -0.07373 -0.07533 1.71176 A11 1.99062 0.00169 0.00000 0.00703 0.00684 1.99745 A12 1.87496 -0.00076 0.00000 0.03328 0.03052 1.90548 A13 1.37636 0.00078 0.00000 0.04985 0.05158 1.42795 A14 2.10243 -0.00107 0.00000 0.00533 0.00763 2.11006 A15 2.11587 0.00140 0.00000 -0.01580 -0.01681 2.09905 A16 1.70208 0.00152 0.00000 0.01195 0.00934 1.71142 A17 1.50418 0.00091 0.00000 0.03562 0.03523 1.53941 A18 2.00688 -0.00062 0.00000 0.00422 0.00314 2.01002 A19 1.59154 0.00035 0.00000 -0.03115 -0.03099 1.56056 A20 1.93992 -0.00068 0.00000 0.01241 0.01239 1.95231 A21 2.14142 -0.00026 0.00000 -0.00095 -0.00090 2.14053 A22 1.84667 0.00042 0.00000 0.00523 0.00505 1.85172 A23 2.29509 -0.00015 0.00000 -0.00427 -0.00419 2.29090 A24 2.13811 -0.00037 0.00000 -0.00336 -0.00306 2.13505 A25 1.85846 0.00018 0.00000 0.00404 0.00336 1.86182 A26 2.28626 0.00018 0.00000 -0.00054 -0.00019 2.28607 A27 1.92207 0.00028 0.00000 -0.00157 -0.00164 1.92043 A28 1.54779 0.00112 0.00000 0.02858 0.02872 1.57650 A29 1.82817 -0.00017 0.00000 0.03747 0.03471 1.86288 A30 0.72225 -0.00125 0.00000 0.00343 0.00320 0.72545 A31 1.35117 0.00147 0.00000 0.04831 0.04871 1.39988 A32 1.47044 0.00044 0.00000 -0.03563 -0.03459 1.43586 A33 2.21978 -0.00118 0.00000 0.04663 0.04304 2.26283 A34 1.29178 0.00095 0.00000 0.00401 0.00453 1.29631 A35 2.12909 -0.00074 0.00000 -0.01561 -0.01526 2.11383 A36 1.54092 0.00000 0.00000 0.05829 0.05683 1.59775 A37 2.10443 0.00082 0.00000 -0.00123 -0.00289 2.10154 A38 1.88811 -0.00120 0.00000 -0.00120 -0.00171 1.88640 A39 2.22176 0.00023 0.00000 -0.01608 -0.01493 2.20684 A40 1.73061 -0.00060 0.00000 -0.03619 -0.03644 1.69417 A41 1.94920 -0.00231 0.00000 -0.02032 -0.02342 1.92578 A42 0.72024 -0.00086 0.00000 -0.00881 -0.00780 0.71244 A43 1.30948 0.00001 0.00000 -0.00563 -0.00350 1.30598 A44 1.89917 -0.00079 0.00000 -0.08325 -0.08378 1.81539 A45 1.85114 0.00008 0.00000 0.08211 0.08077 1.93191 A46 1.71324 0.00139 0.00000 -0.07861 -0.07771 1.63553 A47 2.31569 -0.00343 0.00000 0.00179 -0.00633 2.30936 A48 1.13287 0.00116 0.00000 0.08484 0.08710 1.21997 A49 1.87909 0.00051 0.00000 -0.00127 -0.00083 1.87826 A50 2.09540 -0.00089 0.00000 0.00040 -0.00059 2.09481 A51 2.20464 0.00062 0.00000 -0.00044 0.00038 2.20502 D1 0.05404 0.00022 0.00000 -0.01836 -0.01788 0.03616 D2 -2.83265 -0.00082 0.00000 -0.03204 -0.03049 -2.86314 D3 3.00232 0.00032 0.00000 -0.03548 -0.03638 2.96594 D4 0.11563 -0.00072 0.00000 -0.04916 -0.04899 0.06664 D5 -2.74427 0.00007 0.00000 -0.04512 -0.04597 -2.79024 D6 -0.01150 -0.00030 0.00000 -0.04378 -0.04260 -0.05410 D7 1.93556 -0.00130 0.00000 -0.04624 -0.04676 1.88880 D8 1.46229 0.00039 0.00000 -0.03001 -0.02777 1.43452 D9 0.59343 0.00003 0.00000 -0.02835 -0.02779 0.56563 D10 -2.95698 -0.00033 0.00000 -0.02700 -0.02443 -2.98141 D11 -1.00992 -0.00134 0.00000 -0.02946 -0.02859 -1.03851 D12 -1.48319 0.00035 0.00000 -0.01323 -0.00959 -1.49279 D13 2.96289 0.00204 0.00000 0.04627 0.04482 3.00771 D14 -0.55601 0.00100 0.00000 0.02765 0.02714 -0.52887 D15 1.02690 0.00148 0.00000 0.04445 0.04326 1.07017 D16 1.40721 0.00102 0.00000 0.06190 0.06044 1.46764 D17 0.07711 0.00097 0.00000 0.03226 0.03190 0.10901 D18 2.84140 -0.00007 0.00000 0.01365 0.01422 2.85562 D19 -1.85887 0.00041 0.00000 0.03045 0.03034 -1.82853 D20 -1.47857 -0.00005 0.00000 0.04789 0.04751 -1.43105 D21 2.52408 -0.00185 0.00000 0.12714 0.12740 2.65147 D22 0.54739 -0.00133 0.00000 0.15378 0.15297 0.70037 D23 -3.07576 -0.00063 0.00000 0.07333 0.07499 -3.00077 D24 -1.18275 -0.00158 0.00000 0.08218 0.08467 -1.09807 D25 -2.91172 -0.00077 0.00000 -0.01531 -0.01720 -2.92891 D26 0.22872 -0.00084 0.00000 -0.00616 -0.00765 0.22107 D27 1.61126 0.00065 0.00000 0.08413 0.08227 1.69353 D28 1.96466 -0.00030 0.00000 0.09612 0.09408 2.05873 D29 1.22065 0.00129 0.00000 0.10134 0.10064 1.32129 D30 -3.00156 0.00091 0.00000 0.08530 0.08530 -2.91626 D31 -0.22300 0.00054 0.00000 0.03515 0.03604 -0.18697 D32 -1.53163 0.00057 0.00000 0.09442 0.09297 -1.43867 D33 -1.17824 -0.00038 0.00000 0.10641 0.10477 -1.07346 D34 -1.92224 0.00120 0.00000 0.11163 0.11134 -1.81090 D35 0.13873 0.00083 0.00000 0.09559 0.09600 0.23473 D36 2.91729 0.00046 0.00000 0.04544 0.04673 2.96402 D37 3.01584 0.00156 0.00000 -0.02687 -0.02527 2.99057 D38 -0.15152 0.00106 0.00000 -0.02205 -0.02081 -0.17232 D39 -2.02522 0.00186 0.00000 0.08297 0.08478 -1.94044 D40 -1.83350 0.00016 0.00000 0.13437 0.13399 -1.69952 D41 -2.43519 0.00214 0.00000 0.09517 0.09774 -2.33745 D42 0.00569 -0.00077 0.00000 0.04439 0.04366 0.04936 D43 2.70181 -0.00009 0.00000 0.04161 0.04172 2.74354 D44 1.08758 0.00129 0.00000 0.08831 0.08973 1.17730 D45 1.27930 -0.00041 0.00000 0.13971 0.13893 1.41823 D46 0.67761 0.00157 0.00000 0.10051 0.10268 0.78030 D47 3.11850 -0.00134 0.00000 0.04972 0.04861 -3.11608 D48 -0.46857 -0.00066 0.00000 0.04695 0.04667 -0.42190 D49 0.38192 -0.00217 0.00000 -0.14481 -0.14489 0.23703 D50 -0.10832 -0.00071 0.00000 -0.12067 -0.11814 -0.22646 D51 0.58992 -0.00083 0.00000 -0.22029 -0.22040 0.36952 D52 -1.50021 -0.00066 0.00000 -0.09236 -0.09182 -1.59204 D53 2.12258 -0.00091 0.00000 -0.08962 -0.08937 2.03320 D54 0.48206 -0.00200 0.00000 -0.17646 -0.17863 0.30343 D55 -0.00818 -0.00054 0.00000 -0.15231 -0.15188 -0.16006 D56 0.69006 -0.00066 0.00000 -0.25194 -0.25414 0.43592 D57 -1.40007 -0.00050 0.00000 -0.12401 -0.12556 -1.52564 D58 2.22272 -0.00074 0.00000 -0.12127 -0.12312 2.09960 D59 0.74786 -0.00252 0.00000 -0.12610 -0.12611 0.62175 D60 0.25763 -0.00106 0.00000 -0.10195 -0.09936 0.15827 D61 0.95586 -0.00118 0.00000 -0.20157 -0.20162 0.75424 D62 -1.13427 -0.00101 0.00000 -0.07364 -0.07305 -1.20731 D63 2.48852 -0.00126 0.00000 -0.07091 -0.07060 2.41793 D64 2.01415 -0.00135 0.00000 -0.10106 -0.10169 1.91246 D65 1.52392 0.00011 0.00000 -0.07691 -0.07494 1.44898 D66 2.22215 -0.00001 0.00000 -0.17654 -0.17720 2.04496 D67 0.13202 0.00015 0.00000 -0.04861 -0.04862 0.08340 D68 -2.52837 -0.00009 0.00000 -0.04587 -0.04617 -2.57455 D69 -1.52194 -0.00163 0.00000 -0.15122 -0.15124 -1.67317 D70 -2.01217 -0.00017 0.00000 -0.12707 -0.12449 -2.13666 D71 -1.31393 -0.00029 0.00000 -0.22669 -0.22675 -1.54068 D72 2.87912 -0.00013 0.00000 -0.09876 -0.09817 2.78094 D73 0.21873 -0.00037 0.00000 -0.09603 -0.09573 0.12300 Item Value Threshold Converged? Maximum Force 0.008391 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.267541 0.001800 NO RMS Displacement 0.076879 0.001200 NO Predicted change in Energy=-3.571437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284767 2.643626 0.704286 2 1 0 -0.347104 2.943911 1.733092 3 6 0 0.122638 1.337194 0.414604 4 1 0 0.323346 0.679281 1.238790 5 6 0 -0.358707 3.586468 -0.279784 6 1 0 -0.620286 3.306825 -1.284808 7 1 0 -0.528021 4.623157 -0.047779 8 6 0 0.538825 0.953515 -0.837838 9 1 0 0.963040 -0.025368 -1.005567 10 1 0 0.140178 1.434717 -1.712122 11 6 0 2.445142 1.910856 -2.436517 12 6 0 1.519017 4.002712 -2.379877 13 8 0 1.811218 2.901247 -3.188477 14 8 0 1.115941 5.029207 -2.824846 15 8 0 2.980076 0.972335 -2.933161 16 6 0 2.274545 2.301759 -1.013217 17 1 0 2.839641 1.821708 -0.252187 18 6 0 1.783752 3.585328 -0.979150 19 1 0 1.986668 4.321692 -0.230649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073545 0.000000 3 C 1.398807 2.130871 0.000000 4 H 2.124653 2.412962 1.073507 0.000000 5 C 1.364849 2.112980 2.402728 3.350075 0.000000 6 H 2.123417 3.051894 2.705436 3.763374 1.075498 7 H 2.131505 2.454404 3.381525 4.234884 1.075740 8 C 2.431651 3.369901 1.374421 2.105712 2.837152 9 H 3.406487 4.246569 2.140032 2.437802 3.913967 10 H 2.735154 3.792705 2.129033 3.051576 2.632587 11 C 4.225399 5.123425 3.721828 4.418900 3.914172 12 C 3.822670 4.638963 4.106577 5.056636 2.847717 13 O 4.428671 5.374199 4.275483 5.172194 3.693047 14 O 4.484166 5.221471 5.011152 6.005264 3.276190 15 O 5.165601 6.060623 4.416514 4.954722 5.002157 16 C 3.101091 3.850664 2.756767 3.392809 3.020334 17 H 3.369319 3.918675 2.839272 3.140046 3.653021 18 C 2.828343 3.508307 3.123452 3.936642 2.253717 19 H 2.974798 3.346796 3.577455 4.265331 2.458404 6 7 8 9 10 6 H 0.000000 7 H 1.808724 0.000000 8 C 2.661088 3.902387 0.000000 9 H 3.699785 4.974878 1.079956 0.000000 10 H 2.065356 3.658234 1.074638 1.818838 0.000000 11 C 3.559777 4.679994 2.665768 2.827226 2.462583 12 C 2.502009 3.164489 3.554751 4.292233 2.990266 13 O 3.114588 4.277966 3.307287 3.748277 2.668841 14 O 2.890121 3.252628 4.570834 5.374187 3.887239 15 O 4.596685 5.827579 3.217209 2.963016 3.125660 16 C 3.076356 3.765014 2.204823 2.671259 2.407438 17 H 3.904225 4.385321 2.527943 2.738777 3.093262 18 C 2.439341 2.699784 2.914832 3.702889 2.804231 19 H 2.989551 2.539287 3.716119 4.532686 3.733486 11 12 13 14 15 11 C 0.000000 12 C 2.288400 0.000000 13 O 1.395772 1.397298 0.000000 14 O 3.411991 1.189184 2.268006 0.000000 15 O 1.188962 3.409399 2.269828 4.465976 0.000000 16 C 1.485830 2.309074 2.303435 3.473231 2.439534 17 H 2.221458 3.320826 3.293153 4.458448 2.815808 18 C 2.316293 1.485372 2.312974 2.436668 3.475210 19 H 3.299725 2.222527 3.285909 2.826412 4.416857 16 17 18 19 16 C 0.000000 17 H 1.062520 0.000000 18 C 1.374622 2.180305 0.000000 19 H 2.185272 2.641580 1.069421 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.603197 -0.344981 0.050535 2 1 0 3.434858 -0.595656 0.681410 3 6 0 2.313673 1.006403 -0.165327 4 1 0 2.959594 1.736477 0.284334 5 6 0 1.716999 -1.316189 -0.315826 6 1 0 1.085093 -1.182003 -1.175701 7 1 0 1.861398 -2.341808 -0.025187 8 6 0 1.111218 1.431865 -0.677298 9 1 0 0.867134 2.483040 -0.719226 10 1 0 0.560370 0.807380 -1.356586 11 6 0 -1.396926 1.014317 0.123441 12 6 0 -1.109772 -1.253783 0.023241 13 8 0 -1.784009 -0.159548 -0.524932 14 8 0 -1.382541 -2.375996 -0.260300 15 8 0 -1.976674 2.043363 -0.012895 16 6 0 -0.195343 0.665313 0.924745 17 1 0 0.169073 1.333171 1.666442 18 6 0 -0.063524 -0.702972 0.922297 19 1 0 0.331140 -1.302992 1.714684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5651577 1.1293366 0.7390240 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.0291796713 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.118310267 A.U. after 15 cycles Convg = 0.7742D-08 -V/T = 2.0022 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 0.001191068 -0.003242470 -0.004248128 2 1 -0.000388281 -0.000313189 -0.000173553 3 6 0.003615492 -0.003398323 0.000336564 4 1 -0.000685714 -0.000542748 0.000441100 5 6 -0.001597017 0.003106606 -0.005438973 6 1 0.001010496 0.001201210 0.003275206 7 1 0.000264290 -0.002220718 0.000212826 8 6 -0.003455931 0.000770819 0.003524919 9 1 -0.002105836 0.004738485 0.001461581 10 1 0.001211457 -0.002292228 0.001108952 11 6 -0.000012514 0.000809050 -0.000515441 12 6 -0.000239798 -0.000008400 0.000525577 13 8 0.001425641 0.000659282 0.000102565 14 8 -0.001117138 0.001257535 -0.000772817 15 8 -0.000549707 -0.001814459 -0.000252274 16 6 -0.002427723 -0.000479585 -0.001674544 17 1 0.001660168 -0.000177932 0.000075370 18 6 0.003873235 0.005103519 0.004361618 19 1 -0.001672187 -0.003156453 -0.002350549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438973 RMS 0.002211631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005126908 RMS 0.001071717 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02787 0.00034 0.00205 0.00465 0.00692 Eigenvalues --- 0.00872 0.00966 0.01432 0.01619 0.01803 Eigenvalues --- 0.01877 0.02264 0.02594 0.02713 0.03035 Eigenvalues --- 0.03195 0.03424 0.03770 0.03870 0.06164 Eigenvalues --- 0.06957 0.07385 0.07885 0.09076 0.09537 Eigenvalues --- 0.10407 0.11369 0.12741 0.13959 0.14741 Eigenvalues --- 0.15281 0.18844 0.21550 0.24209 0.25867 Eigenvalues --- 0.27058 0.28227 0.29303 0.29874 0.30173 Eigenvalues --- 0.31353 0.32533 0.33982 0.37695 0.39300 Eigenvalues --- 0.40614 0.42044 0.43816 0.55211 0.64036 Eigenvalues --- 0.65539 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 -0.39312 -0.32887 -0.30333 -0.24900 -0.24697 R15 R10 D5 D18 R17 1 -0.23101 -0.20689 0.19930 -0.19731 -0.17617 RFO step: Lambda0=1.764520299D-05 Lambda=-1.84825570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.03145560 RMS(Int)= 0.00093814 Iteration 2 RMS(Cart)= 0.00090814 RMS(Int)= 0.00052670 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00052670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 -0.00023 0.00000 0.00162 0.00162 2.03033 R2 2.64336 -0.00152 0.00000 -0.00522 -0.00430 2.63907 R3 2.57919 0.00168 0.00000 0.00664 0.00723 2.58642 R4 2.02863 0.00054 0.00000 -0.00035 -0.00035 2.02829 R5 2.59728 -0.00513 0.00000 -0.01962 -0.01925 2.57803 R6 2.03240 -0.00379 0.00000 -0.02041 -0.02110 2.01129 R7 2.03285 -0.00120 0.00000 -0.00777 -0.00772 2.02513 R8 4.25891 -0.00069 0.00000 0.08881 0.08842 4.34733 R9 4.64571 -0.00013 0.00000 0.07099 0.07177 4.71748 R10 4.60969 -0.00017 0.00000 0.06041 0.06083 4.67051 R11 5.10185 -0.00054 0.00000 0.10540 0.10490 5.20675 R12 2.04082 -0.00439 0.00000 -0.01541 -0.01488 2.02594 R13 2.03077 -0.00097 0.00000 -0.00458 -0.00457 2.02620 R14 4.16651 0.00161 0.00000 -0.04406 -0.04405 4.12246 R15 4.77712 0.00075 0.00000 -0.09452 -0.09432 4.68280 R16 5.04795 -0.00099 0.00000 -0.11033 -0.11066 4.93729 R17 4.54940 -0.00011 0.00000 -0.04111 -0.04144 4.50795 R18 2.63763 0.00059 0.00000 -0.00717 -0.00747 2.63016 R19 2.24681 0.00129 0.00000 0.00222 0.00222 2.24903 R20 2.80781 0.00075 0.00000 0.00528 0.00525 2.81307 R21 2.64051 0.00058 0.00000 0.00521 0.00506 2.64557 R22 2.24723 0.00175 0.00000 0.00242 0.00242 2.24966 R23 2.80695 0.00037 0.00000 -0.00833 -0.00813 2.79881 R24 2.00787 0.00081 0.00000 0.00855 0.00831 2.01618 R25 2.59766 0.00097 0.00000 -0.00024 -0.00090 2.59676 R26 2.02091 -0.00382 0.00000 -0.02155 -0.02205 1.99886 A1 2.06760 -0.00188 0.00000 -0.01453 -0.01425 2.05334 A2 2.08816 -0.00152 0.00000 -0.01983 -0.01973 2.06843 A3 2.10790 0.00347 0.00000 0.03742 0.03698 2.14488 A4 2.05765 0.00131 0.00000 0.01063 0.01084 2.06850 A5 2.13842 -0.00292 0.00000 -0.04073 -0.04112 2.09730 A6 2.06226 0.00167 0.00000 0.02567 0.02575 2.08801 A7 2.10287 0.00020 0.00000 0.00573 0.00501 2.10788 A8 2.11619 -0.00100 0.00000 -0.01269 -0.01157 2.10462 A9 1.74355 -0.00094 0.00000 -0.02467 -0.02489 1.71866 A10 1.71176 -0.00007 0.00000 -0.03362 -0.03332 1.67845 A11 1.99745 0.00069 0.00000 0.01372 0.01306 2.01051 A12 1.90548 -0.00018 0.00000 -0.01117 -0.01122 1.89426 A13 1.42795 0.00042 0.00000 0.02958 0.02940 1.45735 A14 2.11006 -0.00116 0.00000 -0.02233 -0.02074 2.08932 A15 2.09905 0.00178 0.00000 0.03694 0.03541 2.13446 A16 1.71142 0.00107 0.00000 0.03980 0.03955 1.75097 A17 1.53941 0.00061 0.00000 0.04310 0.04302 1.58243 A18 2.01002 -0.00077 0.00000 -0.01461 -0.01493 1.99508 A19 1.56056 0.00002 0.00000 -0.05924 -0.05945 1.50111 A20 1.95231 -0.00054 0.00000 0.00826 0.00688 1.95919 A21 2.14053 0.00037 0.00000 0.00383 0.00385 2.14438 A22 1.85172 -0.00017 0.00000 0.00096 0.00086 1.85258 A23 2.29090 -0.00020 0.00000 -0.00488 -0.00485 2.28605 A24 2.13505 0.00023 0.00000 -0.00286 -0.00301 2.13205 A25 1.86182 -0.00088 0.00000 -0.00462 -0.00435 1.85748 A26 2.28607 0.00064 0.00000 0.00760 0.00746 2.29352 A27 1.92043 0.00083 0.00000 0.00230 0.00213 1.92256 A28 1.57650 0.00041 0.00000 0.00788 0.00752 1.58402 A29 1.86288 0.00037 0.00000 0.03380 0.03365 1.89653 A30 0.72545 -0.00110 0.00000 0.00658 0.00664 0.73209 A31 1.39988 0.00074 0.00000 0.01948 0.01932 1.41921 A32 1.43586 -0.00013 0.00000 -0.05396 -0.05352 1.38234 A33 2.26283 -0.00049 0.00000 0.04633 0.04590 2.30873 A34 1.29631 0.00018 0.00000 -0.01747 -0.01716 1.27915 A35 2.11383 -0.00093 0.00000 -0.03499 -0.03555 2.07828 A36 1.59775 0.00067 0.00000 0.05156 0.05169 1.64943 A37 2.10154 0.00004 0.00000 -0.00427 -0.00435 2.09720 A38 1.88640 -0.00057 0.00000 -0.00687 -0.00644 1.87996 A39 2.20684 0.00048 0.00000 0.00875 0.00839 2.21523 A40 1.69417 -0.00092 0.00000 -0.02762 -0.02765 1.66652 A41 1.92578 -0.00101 0.00000 -0.03311 -0.03356 1.89223 A42 0.71244 -0.00070 0.00000 -0.01592 -0.01597 0.69646 A43 1.30598 -0.00049 0.00000 -0.01282 -0.01279 1.29319 A44 1.81539 0.00006 0.00000 -0.03924 -0.03931 1.77607 A45 1.93191 -0.00011 0.00000 -0.00437 -0.00426 1.92765 A46 1.63553 0.00009 0.00000 -0.02534 -0.02585 1.60968 A47 2.30936 -0.00156 0.00000 -0.04190 -0.04230 2.26706 A48 1.21997 0.00053 0.00000 0.01201 0.01228 1.23225 A49 1.87826 0.00089 0.00000 0.00769 0.00727 1.88554 A50 2.09481 -0.00064 0.00000 0.00824 0.00721 2.10202 A51 2.20502 0.00002 0.00000 0.01272 0.01219 2.21721 D1 0.03616 0.00004 0.00000 0.00495 0.00491 0.04107 D2 -2.86314 -0.00051 0.00000 0.02231 0.02156 -2.84159 D3 2.96594 0.00023 0.00000 0.01875 0.01922 2.98516 D4 0.06664 -0.00032 0.00000 0.03611 0.03587 0.10251 D5 -2.79024 0.00032 0.00000 -0.03092 -0.03093 -2.82117 D6 -0.05410 0.00015 0.00000 -0.00815 -0.00868 -0.06278 D7 1.88880 -0.00036 0.00000 -0.01018 -0.01019 1.87861 D8 1.43452 0.00051 0.00000 0.00531 0.00505 1.43957 D9 0.56563 0.00016 0.00000 -0.04563 -0.04610 0.51954 D10 -2.98141 -0.00001 0.00000 -0.02286 -0.02384 -3.00525 D11 -1.03851 -0.00052 0.00000 -0.02489 -0.02536 -1.06386 D12 -1.49279 0.00035 0.00000 -0.00941 -0.01011 -1.50290 D13 3.00771 0.00065 0.00000 -0.04451 -0.04392 2.96379 D14 -0.52887 0.00005 0.00000 -0.04763 -0.04814 -0.57701 D15 1.07017 0.00023 0.00000 -0.01828 -0.01726 1.05291 D16 1.46764 0.00020 0.00000 -0.00237 -0.00105 1.46659 D17 0.10901 0.00015 0.00000 -0.02510 -0.02499 0.08402 D18 2.85562 -0.00045 0.00000 -0.02821 -0.02921 2.82640 D19 -1.82853 -0.00027 0.00000 0.00113 0.00167 -1.82686 D20 -1.43105 -0.00030 0.00000 0.01705 0.01788 -1.41318 D21 2.65147 -0.00104 0.00000 0.02206 0.02207 2.67354 D22 0.70037 -0.00132 0.00000 0.03530 0.03438 0.73474 D23 -3.00077 -0.00080 0.00000 0.02436 0.02433 -2.97644 D24 -1.09807 -0.00122 0.00000 0.02337 0.02412 -1.07395 D25 -2.92891 -0.00037 0.00000 -0.00768 -0.00791 -2.93682 D26 0.22107 -0.00041 0.00000 0.00202 0.00186 0.22293 D27 1.69353 0.00070 0.00000 0.03294 0.03269 1.72622 D28 2.05873 -0.00011 0.00000 0.04919 0.04873 2.10746 D29 1.32129 0.00120 0.00000 0.04773 0.04803 1.36933 D30 -2.91626 0.00020 0.00000 -0.00178 -0.00171 -2.91797 D31 -0.18697 0.00023 0.00000 -0.00477 -0.00472 -0.19169 D32 -1.43867 0.00066 0.00000 0.04374 0.04350 -1.39517 D33 -1.07346 -0.00015 0.00000 0.05998 0.05954 -1.01392 D34 -1.81090 0.00116 0.00000 0.05852 0.05884 -1.75206 D35 0.23473 0.00016 0.00000 0.00901 0.00910 0.24383 D36 2.96402 0.00019 0.00000 0.00603 0.00609 2.97011 D37 2.99057 0.00076 0.00000 -0.00334 -0.00312 2.98745 D38 -0.17232 0.00061 0.00000 0.00195 0.00206 -0.17027 D39 -1.94044 0.00066 0.00000 0.03936 0.03969 -1.90075 D40 -1.69952 -0.00029 0.00000 0.04168 0.04193 -1.65759 D41 -2.33745 0.00078 0.00000 0.05215 0.05210 -2.28535 D42 0.04936 -0.00055 0.00000 -0.00557 -0.00565 0.04371 D43 2.74354 0.00002 0.00000 0.05449 0.05460 2.79813 D44 1.17730 0.00048 0.00000 0.04508 0.04533 1.22264 D45 1.41823 -0.00047 0.00000 0.04740 0.04758 1.46580 D46 0.78030 0.00060 0.00000 0.05787 0.05774 0.83804 D47 -3.11608 -0.00074 0.00000 0.00015 0.00000 -3.11609 D48 -0.42190 -0.00016 0.00000 0.06020 0.06024 -0.36166 D49 0.23703 -0.00125 0.00000 -0.05489 -0.05453 0.18251 D50 -0.22646 -0.00051 0.00000 -0.03555 -0.03565 -0.26211 D51 0.36952 -0.00017 0.00000 -0.07299 -0.07158 0.29794 D52 -1.59204 -0.00018 0.00000 -0.01265 -0.01227 -1.60431 D53 2.03320 -0.00060 0.00000 -0.07597 -0.07587 1.95733 D54 0.30343 -0.00119 0.00000 -0.07341 -0.07433 0.22910 D55 -0.16006 -0.00046 0.00000 -0.05407 -0.05546 -0.21552 D56 0.43592 -0.00012 0.00000 -0.09150 -0.09138 0.34454 D57 -1.52564 -0.00013 0.00000 -0.03116 -0.03208 -1.55772 D58 2.09960 -0.00055 0.00000 -0.09448 -0.09568 2.00393 D59 0.62175 -0.00130 0.00000 -0.03550 -0.03511 0.58665 D60 0.15827 -0.00057 0.00000 -0.01616 -0.01623 0.14203 D61 0.75424 -0.00023 0.00000 -0.05359 -0.05216 0.70208 D62 -1.20731 -0.00023 0.00000 0.00675 0.00714 -1.20017 D63 2.41793 -0.00065 0.00000 -0.05657 -0.05645 2.36147 D64 1.91246 -0.00085 0.00000 -0.03634 -0.03632 1.87614 D65 1.44898 -0.00012 0.00000 -0.01700 -0.01745 1.43153 D66 2.04496 0.00022 0.00000 -0.05443 -0.05337 1.99158 D67 0.08340 0.00022 0.00000 0.00591 0.00593 0.08933 D68 -2.57455 -0.00021 0.00000 -0.05741 -0.05767 -2.63221 D69 -1.67317 -0.00098 0.00000 -0.04384 -0.04384 -1.71701 D70 -2.13666 -0.00025 0.00000 -0.02450 -0.02496 -2.16162 D71 -1.54068 0.00009 0.00000 -0.06194 -0.06089 -1.60157 D72 2.78094 0.00009 0.00000 -0.00160 -0.00158 2.77936 D73 0.12300 -0.00034 0.00000 -0.06492 -0.06518 0.05782 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.143927 0.001800 NO RMS Displacement 0.031419 0.001200 NO Predicted change in Energy=-1.108183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286655 2.634919 0.677903 2 1 0 -0.352940 2.954699 1.701469 3 6 0 0.120830 1.321541 0.434385 4 1 0 0.311848 0.680338 1.273666 5 6 0 -0.382420 3.578511 -0.308877 6 1 0 -0.612219 3.298464 -1.309659 7 1 0 -0.577608 4.603824 -0.065818 8 6 0 0.559239 0.958493 -0.805422 9 1 0 1.022073 0.001771 -0.946248 10 1 0 0.166616 1.395226 -1.702509 11 6 0 2.408310 1.916845 -2.455674 12 6 0 1.542454 4.033865 -2.364283 13 8 0 1.793121 2.928962 -3.186650 14 8 0 1.164282 5.075192 -2.799986 15 8 0 2.903913 0.962158 -2.964965 16 6 0 2.268091 2.296919 -1.023248 17 1 0 2.833620 1.787444 -0.275638 18 6 0 1.818846 3.594733 -0.977080 19 1 0 2.003743 4.306265 -0.216572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074402 0.000000 3 C 1.396534 2.120651 0.000000 4 H 2.129208 2.407836 1.073323 0.000000 5 C 1.368674 2.105112 2.428911 3.374293 0.000000 6 H 2.120539 3.041757 2.736288 3.792367 1.064331 7 H 2.124702 2.427631 3.392845 4.240176 1.071654 8 C 2.392947 3.331878 1.364232 2.112150 2.828034 9 H 3.359182 4.197719 2.111914 2.427527 3.895114 10 H 2.721884 3.780074 2.138655 3.064274 2.647713 11 C 4.194970 5.097399 3.733550 4.453322 3.893333 12 C 3.815440 4.613833 4.148525 5.098549 2.852574 13 O 4.398488 5.338534 4.300262 5.210077 3.665579 14 O 4.489527 5.202071 5.063579 6.052769 3.292106 15 O 5.123314 6.029338 4.407980 4.976366 4.969919 16 C 3.087861 3.837520 2.772505 3.422869 3.029523 17 H 3.370989 3.927544 2.842609 3.159962 3.681295 18 C 2.844880 3.507267 3.169052 3.978768 2.300506 19 H 2.973114 3.325593 3.588549 4.269738 2.496381 6 7 8 9 10 6 H 0.000000 7 H 1.803414 0.000000 8 C 2.664964 3.889457 0.000000 9 H 3.697453 4.951063 1.072084 0.000000 10 H 2.093616 3.678006 1.072219 1.801515 0.000000 11 C 3.513662 4.674075 2.657223 2.804912 2.421680 12 C 2.509116 3.178436 3.585341 4.305741 3.048489 13 O 3.073319 4.262055 3.327981 3.765948 2.683381 14 O 2.921266 3.275980 4.614279 5.403348 3.967611 15 O 4.534485 5.812725 3.187653 2.922137 3.045347 16 C 3.062892 3.786355 2.181515 2.612699 2.385506 17 H 3.902074 4.428600 2.478031 2.630599 3.050033 18 C 2.471530 2.755296 2.926745 3.680377 2.844984 19 H 3.008947 2.602815 3.693361 4.474905 3.749292 11 12 13 14 15 11 C 0.000000 12 C 2.289068 0.000000 13 O 1.391821 1.399976 0.000000 14 O 3.411936 1.190467 2.269636 0.000000 15 O 1.190138 3.413177 2.269653 4.468846 0.000000 16 C 1.488611 2.311256 2.303342 3.477641 2.440517 17 H 2.224902 3.328055 3.295405 4.468591 2.813987 18 C 2.312793 1.481068 2.307837 2.437867 3.472681 19 H 3.299481 2.213516 3.280654 2.823113 4.421202 16 17 18 19 16 C 0.000000 17 H 1.066915 0.000000 18 C 1.374145 2.188168 0.000000 19 H 2.181302 2.652667 1.057751 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567753 -0.440279 0.026225 2 1 0 3.382582 -0.755606 0.651496 3 6 0 2.374156 0.932407 -0.142765 4 1 0 3.064919 1.608578 0.323778 5 6 0 1.651219 -1.374929 -0.373355 6 1 0 1.011554 -1.190094 -1.203695 7 1 0 1.777610 -2.407473 -0.115830 8 6 0 1.185113 1.403746 -0.617260 9 1 0 0.982191 2.456122 -0.590989 10 1 0 0.594401 0.857875 -1.326301 11 6 0 -1.349023 1.059896 0.104373 12 6 0 -1.166921 -1.221033 0.040876 13 8 0 -1.782157 -0.100645 -0.530217 14 8 0 -1.495445 -2.332261 -0.231993 15 8 0 -1.870702 2.117362 -0.057010 16 6 0 -0.170691 0.667738 0.925170 17 1 0 0.215424 1.335635 1.662148 18 6 0 -0.112141 -0.705036 0.943510 19 1 0 0.280956 -1.315744 1.712502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581990 1.1324379 0.7379141 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.0158305728 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.118260053 A.U. after 14 cycles Convg = 0.7621D-08 -V/T = 2.0021 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 -0.005947701 0.007955628 0.001747058 2 1 -0.001167827 0.000127595 -0.000035044 3 6 0.003549437 0.007205282 -0.002530834 4 1 0.000218045 -0.000253911 -0.000612014 5 6 0.001689647 -0.005912893 0.007976096 6 1 -0.000606738 -0.000801630 -0.004908225 7 1 0.000675810 0.000846399 0.000127070 8 6 -0.000590426 -0.010561863 -0.002346988 9 1 -0.000606526 -0.001925062 -0.001453430 10 1 -0.001320224 0.001232122 0.002392916 11 6 0.001070952 -0.001629288 0.000211251 12 6 -0.000412878 0.000988451 -0.002349092 13 8 0.001028033 0.001639359 -0.001172861 14 8 -0.000110573 -0.001158941 0.000804833 15 8 -0.001265094 0.000052781 0.000380456 16 6 0.003364337 0.001718110 -0.000740117 17 1 0.000446073 0.002791917 -0.002098298 18 6 0.000077856 -0.004955856 0.000503520 19 1 -0.000092203 0.002641799 0.004103702 ------------------------------------------------------------------- Cartesian Forces: Max 0.010561863 RMS 0.003049482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006670720 RMS 0.001319980 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02904 -0.00751 0.00274 0.00625 0.00759 Eigenvalues --- 0.00946 0.01308 0.01428 0.01611 0.01813 Eigenvalues --- 0.01875 0.02239 0.02615 0.02728 0.03032 Eigenvalues --- 0.03194 0.03432 0.03757 0.03851 0.06395 Eigenvalues --- 0.06752 0.07540 0.07891 0.09098 0.09734 Eigenvalues --- 0.10430 0.11411 0.13122 0.13945 0.14755 Eigenvalues --- 0.15726 0.18842 0.21553 0.24217 0.25896 Eigenvalues --- 0.27228 0.28254 0.29285 0.29937 0.30184 Eigenvalues --- 0.31417 0.32705 0.33930 0.37801 0.39430 Eigenvalues --- 0.40623 0.42192 0.43837 0.55227 0.64037 Eigenvalues --- 0.65552 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 R10 1 -0.41733 -0.33358 -0.30396 -0.27397 -0.22262 R16 D5 R15 D18 R17 1 -0.20795 0.20565 -0.19030 -0.18691 -0.16565 RFO step: Lambda0=1.865528685D-04 Lambda=-8.83971902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06509367 RMS(Int)= 0.00277083 Iteration 2 RMS(Cart)= 0.00306283 RMS(Int)= 0.00106916 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00106915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03033 0.00008 0.00000 -0.00294 -0.00294 2.02738 R2 2.63907 0.00314 0.00000 0.00968 0.01123 2.65030 R3 2.58642 -0.00667 0.00000 -0.02130 -0.02072 2.56570 R4 2.02829 -0.00029 0.00000 0.00165 0.00165 2.02994 R5 2.57803 0.00327 0.00000 0.02977 0.03082 2.60884 R6 2.01129 0.00449 0.00000 0.02991 0.03151 2.04280 R7 2.02513 -0.00001 0.00000 0.00361 0.00565 2.03078 R8 4.34733 0.00106 0.00000 -0.03479 -0.03765 4.30968 R9 4.71748 0.00047 0.00000 0.01600 0.01647 4.73395 R10 4.67051 -0.00031 0.00000 -0.02007 -0.01933 4.65119 R11 5.20675 0.00042 0.00000 -0.02842 -0.02960 5.17715 R12 2.02594 0.00083 0.00000 0.00196 0.00284 2.02879 R13 2.02620 -0.00123 0.00000 -0.00618 -0.00598 2.02022 R14 4.12246 0.00073 0.00000 -0.04372 -0.04471 4.07775 R15 4.68280 0.00052 0.00000 -0.04689 -0.04630 4.63650 R16 4.93729 0.00161 0.00000 -0.01341 -0.01367 4.92362 R17 4.50795 0.00155 0.00000 0.01308 0.01272 4.52068 R18 2.63016 0.00122 0.00000 0.00507 0.00532 2.63548 R19 2.24903 -0.00073 0.00000 -0.00375 -0.00375 2.24528 R20 2.81307 0.00020 0.00000 -0.00197 -0.00179 2.81127 R21 2.64557 0.00005 0.00000 -0.00178 -0.00182 2.64375 R22 2.24966 -0.00127 0.00000 -0.00479 -0.00479 2.24487 R23 2.79881 0.00188 0.00000 0.01163 0.01137 2.81018 R24 2.01618 -0.00272 0.00000 -0.02344 -0.02305 1.99313 R25 2.59676 -0.00065 0.00000 -0.00073 -0.00238 2.59438 R26 1.99886 0.00452 0.00000 0.02930 0.03039 2.02925 A1 2.05334 0.00219 0.00000 0.01981 0.01958 2.07293 A2 2.06843 0.00140 0.00000 0.02829 0.02822 2.09665 A3 2.14488 -0.00374 0.00000 -0.05370 -0.05403 2.09085 A4 2.06850 -0.00155 0.00000 -0.01545 -0.01646 2.05204 A5 2.09730 0.00439 0.00000 0.06643 0.06580 2.16310 A6 2.08801 -0.00256 0.00000 -0.03389 -0.03499 2.05302 A7 2.10788 0.00077 0.00000 0.00873 0.00985 2.11773 A8 2.10462 -0.00052 0.00000 -0.00025 -0.00157 2.10305 A9 1.71866 0.00149 0.00000 0.00524 0.00326 1.72192 A10 1.67845 0.00024 0.00000 -0.05047 -0.05075 1.62770 A11 2.01051 -0.00011 0.00000 -0.01081 -0.01029 2.00022 A12 1.89426 -0.00031 0.00000 0.02952 0.02752 1.92178 A13 1.45735 -0.00054 0.00000 0.03012 0.03145 1.48879 A14 2.08932 0.00309 0.00000 0.05134 0.05240 2.14172 A15 2.13446 -0.00341 0.00000 -0.07279 -0.07277 2.06169 A16 1.75097 -0.00230 0.00000 -0.03000 -0.03210 1.71887 A17 1.58243 -0.00087 0.00000 0.01948 0.01914 1.60157 A18 1.99508 0.00069 0.00000 0.01374 0.01285 2.00793 A19 1.50111 0.00076 0.00000 -0.00839 -0.00789 1.49323 A20 1.95919 0.00016 0.00000 0.02419 0.02404 1.98323 A21 2.14438 0.00014 0.00000 -0.00021 -0.00012 2.14425 A22 1.85258 -0.00025 0.00000 -0.00156 -0.00184 1.85074 A23 2.28605 0.00011 0.00000 0.00152 0.00163 2.28768 A24 2.13205 0.00009 0.00000 0.00088 0.00130 2.13334 A25 1.85748 0.00052 0.00000 0.00331 0.00245 1.85993 A26 2.29352 -0.00061 0.00000 -0.00416 -0.00372 2.28980 A27 1.92256 -0.00036 0.00000 0.00503 0.00464 1.92720 A28 1.58402 -0.00046 0.00000 0.02758 0.02759 1.61161 A29 1.89653 -0.00039 0.00000 0.01703 0.01546 1.91199 A30 0.73209 -0.00016 0.00000 0.00334 0.00333 0.73542 A31 1.41921 -0.00075 0.00000 0.04418 0.04449 1.46370 A32 1.38234 0.00067 0.00000 -0.02070 -0.01987 1.36247 A33 2.30873 -0.00037 0.00000 0.02065 0.01775 2.32647 A34 1.27915 0.00046 0.00000 0.01690 0.01709 1.29624 A35 2.07828 0.00031 0.00000 -0.00502 -0.00502 2.07326 A36 1.64943 -0.00037 0.00000 0.03781 0.03662 1.68606 A37 2.09720 -0.00066 0.00000 -0.01966 -0.02040 2.07679 A38 1.87996 0.00114 0.00000 0.01324 0.01218 1.89214 A39 2.21523 -0.00046 0.00000 -0.01410 -0.01318 2.20204 A40 1.66652 0.00067 0.00000 -0.03134 -0.03167 1.63485 A41 1.89223 0.00096 0.00000 0.01372 0.01228 1.90451 A42 0.69646 0.00077 0.00000 0.00745 0.00835 0.70481 A43 1.29319 0.00001 0.00000 -0.01368 -0.01268 1.28051 A44 1.77607 -0.00007 0.00000 -0.03917 -0.03884 1.73724 A45 1.92765 0.00008 0.00000 0.05232 0.05069 1.97833 A46 1.60968 0.00007 0.00000 -0.07150 -0.07016 1.53951 A47 2.26706 0.00117 0.00000 0.03062 0.02573 2.29279 A48 1.23225 -0.00063 0.00000 0.04933 0.05088 1.28313 A49 1.88554 -0.00094 0.00000 -0.00811 -0.00701 1.87852 A50 2.10202 0.00089 0.00000 0.01799 0.01675 2.11877 A51 2.21721 0.00001 0.00000 -0.01138 -0.01107 2.20614 D1 0.04107 -0.00009 0.00000 -0.01210 -0.01171 0.02936 D2 -2.84159 -0.00094 0.00000 -0.08058 -0.08040 -2.92198 D3 2.98516 -0.00071 0.00000 -0.04155 -0.04141 2.94376 D4 0.10251 -0.00156 0.00000 -0.11003 -0.11009 -0.00759 D5 -2.82117 -0.00011 0.00000 0.02061 0.02005 -2.80112 D6 -0.06278 0.00030 0.00000 0.01117 0.01171 -0.05107 D7 1.87861 0.00072 0.00000 0.01594 0.01477 1.89339 D8 1.43957 -0.00022 0.00000 0.01667 0.01845 1.45802 D9 0.51954 0.00044 0.00000 0.05132 0.05125 0.57079 D10 -3.00525 0.00085 0.00000 0.04188 0.04290 -2.96235 D11 -1.06386 0.00127 0.00000 0.04665 0.04597 -1.01789 D12 -1.50290 0.00033 0.00000 0.04738 0.04965 -1.45325 D13 2.96379 0.00049 0.00000 0.06718 0.06643 3.03022 D14 -0.57701 0.00178 0.00000 0.04807 0.04746 -0.52956 D15 1.05291 0.00046 0.00000 0.04828 0.04911 1.10202 D16 1.46659 0.00021 0.00000 0.06728 0.06527 1.53186 D17 0.08402 -0.00054 0.00000 -0.00502 -0.00505 0.07898 D18 2.82640 0.00075 0.00000 -0.02413 -0.02402 2.80238 D19 -1.82686 -0.00056 0.00000 -0.02392 -0.02236 -1.84922 D20 -1.41318 -0.00082 0.00000 -0.00492 -0.00621 -1.41939 D21 2.67354 0.00156 0.00000 0.11033 0.10785 2.78139 D22 0.73474 0.00208 0.00000 0.12826 0.12524 0.85998 D23 -2.97644 0.00175 0.00000 0.10017 0.10091 -2.87553 D24 -1.07395 0.00275 0.00000 0.12645 0.12672 -0.94723 D25 -2.93682 -0.00066 0.00000 -0.05986 -0.06042 -2.99724 D26 0.22293 -0.00056 0.00000 -0.04732 -0.04767 0.17526 D27 1.72622 0.00002 0.00000 0.08264 0.08199 1.80821 D28 2.10746 -0.00007 0.00000 0.08911 0.08854 2.19600 D29 1.36933 -0.00016 0.00000 0.09616 0.09576 1.46508 D30 -2.91797 0.00048 0.00000 0.10013 0.09963 -2.81834 D31 -0.19169 0.00044 0.00000 0.05341 0.05380 -0.13788 D32 -1.39517 0.00014 0.00000 0.09663 0.09622 -1.29894 D33 -1.01392 0.00004 0.00000 0.10309 0.10277 -0.91115 D34 -1.75206 -0.00004 0.00000 0.11014 0.10999 -1.64207 D35 0.24383 0.00059 0.00000 0.11412 0.11386 0.35769 D36 2.97011 0.00056 0.00000 0.06740 0.06804 3.03815 D37 2.98745 0.00010 0.00000 0.02175 0.02233 3.00978 D38 -0.17027 0.00029 0.00000 0.02335 0.02394 -0.14633 D39 -1.90075 -0.00099 0.00000 0.01082 0.01139 -1.88936 D40 -1.65759 -0.00007 0.00000 0.05588 0.05503 -1.60255 D41 -2.28535 -0.00091 0.00000 0.01516 0.01637 -2.26898 D42 0.04371 0.00008 0.00000 0.01158 0.01113 0.05484 D43 2.79813 -0.00005 0.00000 0.00457 0.00460 2.80274 D44 1.22264 -0.00077 0.00000 0.01270 0.01327 1.23591 D45 1.46580 0.00016 0.00000 0.05776 0.05691 1.52272 D46 0.83804 -0.00069 0.00000 0.01705 0.01825 0.85629 D47 -3.11609 0.00031 0.00000 0.01346 0.01301 -3.10307 D48 -0.36166 0.00018 0.00000 0.00645 0.00648 -0.35518 D49 0.18251 0.00069 0.00000 -0.11414 -0.11448 0.06803 D50 -0.26211 -0.00021 0.00000 -0.10780 -0.10601 -0.36811 D51 0.29794 -0.00016 0.00000 -0.17327 -0.17380 0.12415 D52 -1.60431 -0.00007 0.00000 -0.08097 -0.08073 -1.68504 D53 1.95733 -0.00016 0.00000 -0.08184 -0.08181 1.87552 D54 0.22910 0.00060 0.00000 -0.15473 -0.15604 0.07306 D55 -0.21552 -0.00030 0.00000 -0.14839 -0.14757 -0.36308 D56 0.34454 -0.00025 0.00000 -0.21387 -0.21536 0.12918 D57 -1.55772 -0.00016 0.00000 -0.12156 -0.12229 -1.68001 D58 2.00393 -0.00025 0.00000 -0.12244 -0.12337 1.88055 D59 0.58665 0.00011 0.00000 -0.10144 -0.10229 0.48436 D60 0.14203 -0.00078 0.00000 -0.09510 -0.09381 0.04822 D61 0.70208 -0.00073 0.00000 -0.16058 -0.16160 0.54048 D62 -1.20017 -0.00064 0.00000 -0.06827 -0.06854 -1.26871 D63 2.36147 -0.00073 0.00000 -0.06915 -0.06962 2.29186 D64 1.87614 0.00047 0.00000 -0.07213 -0.07275 1.80339 D65 1.43153 -0.00043 0.00000 -0.06579 -0.06428 1.36725 D66 1.99158 -0.00038 0.00000 -0.13126 -0.13207 1.85951 D67 0.08933 -0.00029 0.00000 -0.03896 -0.03900 0.05032 D68 -2.63221 -0.00038 0.00000 -0.03983 -0.04008 -2.67229 D69 -1.71701 0.00041 0.00000 -0.12392 -0.12426 -1.84127 D70 -2.16162 -0.00048 0.00000 -0.11758 -0.11579 -2.27741 D71 -1.60157 -0.00043 0.00000 -0.18305 -0.18358 -1.78515 D72 2.77936 -0.00034 0.00000 -0.09075 -0.09051 2.68885 D73 0.05782 -0.00043 0.00000 -0.09162 -0.09159 -0.03377 Item Value Threshold Converged? Maximum Force 0.006671 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.226651 0.001800 NO RMS Displacement 0.065408 0.001200 NO Predicted change in Energy=-5.391921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326755 2.674279 0.669089 2 1 0 -0.451107 3.019086 1.677375 3 6 0 0.166794 1.379148 0.454635 4 1 0 0.373716 0.776382 1.319362 5 6 0 -0.386316 3.553248 -0.363985 6 1 0 -0.576260 3.220673 -1.374866 7 1 0 -0.604336 4.590341 -0.185756 8 6 0 0.602897 0.913462 -0.769638 9 1 0 1.068988 -0.045777 -0.892964 10 1 0 0.149421 1.313026 -1.651449 11 6 0 2.363687 1.933469 -2.498978 12 6 0 1.562796 4.074842 -2.307060 13 8 0 1.799242 3.009863 -3.182928 14 8 0 1.208895 5.142611 -2.688909 15 8 0 2.785105 0.968981 -3.050229 16 6 0 2.260437 2.265805 -1.052594 17 1 0 2.873013 1.751682 -0.364948 18 6 0 1.821450 3.561345 -0.935622 19 1 0 2.013477 4.227704 -0.115741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072844 0.000000 3 C 1.402478 2.136888 0.000000 4 H 2.124977 2.416242 1.074196 0.000000 5 C 1.357710 2.111084 2.388049 3.335009 0.000000 6 H 2.130388 3.061450 2.700077 3.759770 1.081003 7 H 2.116390 2.442044 3.364001 4.215240 1.074644 8 C 2.456556 3.395946 1.380540 2.105999 2.848081 9 H 3.433194 4.279102 2.158794 2.460434 3.917998 10 H 2.732152 3.788449 2.107193 3.027212 2.638783 11 C 4.221840 5.152044 3.722558 4.458537 3.839843 12 C 3.793342 4.587608 4.103967 5.044272 2.801185 13 O 4.412541 5.355997 4.307665 5.224096 3.608098 14 O 4.441513 5.131219 5.013132 5.985626 3.236672 15 O 5.140530 6.084919 4.394071 4.994519 4.894104 16 C 3.134423 3.920795 2.727864 3.377021 3.022746 17 H 3.486967 4.102094 2.852038 3.167743 3.724092 18 C 2.824318 3.505184 3.071267 3.864829 2.280584 19 H 2.916466 3.278749 3.442359 4.081661 2.505099 6 7 8 9 10 6 H 0.000000 7 H 1.814046 0.000000 8 C 2.660815 3.913792 0.000000 9 H 3.689006 4.979332 1.073588 0.000000 10 H 2.059667 3.668406 1.069057 1.807553 0.000000 11 C 3.400560 4.606422 2.670471 2.858836 2.450761 12 C 2.484784 3.076057 3.644091 4.384406 3.170975 13 O 2.992747 4.154291 3.413226 3.887692 2.818970 14 O 2.933826 3.139838 4.683647 5.492210 4.106645 15 O 4.379010 5.727806 3.156931 2.937445 3.003628 16 C 3.010396 3.789697 2.157855 2.605465 2.392238 17 H 3.882699 4.492444 2.453531 2.600801 3.043921 18 C 2.461302 2.739630 2.919539 3.685017 2.891890 19 H 3.050614 2.643738 3.660808 4.445085 3.785294 11 12 13 14 15 11 C 0.000000 12 C 2.294284 0.000000 13 O 1.394637 1.399011 0.000000 14 O 3.415877 1.187934 2.267417 0.000000 15 O 1.188153 3.419461 2.270404 4.475956 0.000000 16 C 1.487661 2.309330 2.303182 3.472648 2.438766 17 H 2.201486 3.299324 3.267570 4.434917 2.798407 18 C 2.321225 1.487085 2.314089 2.439189 3.481457 19 H 3.326557 2.242400 3.307064 2.847034 4.452629 16 17 18 19 16 C 0.000000 17 H 1.054717 0.000000 18 C 1.372886 2.169409 0.000000 19 H 2.188088 2.632791 1.073831 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568579 -0.495617 -0.027406 2 1 0 3.398271 -0.875909 0.536495 3 6 0 2.359110 0.890518 -0.068626 4 1 0 3.062750 1.515340 0.449432 5 6 0 1.596579 -1.338064 -0.462001 6 1 0 0.934210 -1.062702 -1.270710 7 1 0 1.672844 -2.395527 -0.286454 8 6 0 1.204507 1.481794 -0.541043 9 1 0 1.023482 2.537779 -0.472381 10 1 0 0.658510 0.978054 -1.309818 11 6 0 -1.356743 1.054756 0.082698 12 6 0 -1.151685 -1.230305 0.069104 13 8 0 -1.803394 -0.130957 -0.500054 14 8 0 -1.464745 -2.349529 -0.176897 15 8 0 -1.862320 2.108499 -0.131136 16 6 0 -0.178084 0.686486 0.912321 17 1 0 0.143074 1.349558 1.667053 18 6 0 -0.078202 -0.682476 0.940275 19 1 0 0.366167 -1.273247 1.719147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5538500 1.1448663 0.7393796 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.4933534490 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.117810882 A.U. after 15 cycles Convg = 0.4867D-08 -V/T = 2.0022 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 0.008517001 -0.015426730 -0.005146669 2 1 0.000191525 -0.000447899 -0.000100707 3 6 -0.001685416 -0.012287241 0.004218525 4 1 0.000569418 0.000373857 0.000982653 5 6 -0.002458496 0.008963855 -0.012196445 6 1 0.001784089 0.001839496 0.007591241 7 1 0.000428171 -0.000598315 -0.001435809 8 6 -0.007782365 0.013805063 0.008828191 9 1 -0.001110589 0.000573677 0.003507080 10 1 0.000021345 -0.001203386 -0.004278608 11 6 -0.003313010 0.005435590 -0.000665610 12 6 0.003546626 -0.001483312 0.003761288 13 8 0.000610077 -0.000915065 -0.000283655 14 8 -0.001918937 0.003585462 -0.001681799 15 8 0.001273359 -0.002059265 -0.001013787 16 6 -0.000382819 -0.000965597 -0.002896508 17 1 0.004740455 -0.003309331 0.005992285 18 6 -0.001748996 0.008111551 0.002116127 19 1 -0.001281437 -0.003992409 -0.007297795 ------------------------------------------------------------------- Cartesian Forces: Max 0.015426730 RMS 0.005121943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011425225 RMS 0.002525161 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02993 -0.00204 0.00331 0.00625 0.00752 Eigenvalues --- 0.00962 0.01357 0.01430 0.01630 0.01812 Eigenvalues --- 0.01885 0.02229 0.02626 0.02777 0.03046 Eigenvalues --- 0.03195 0.03434 0.03736 0.03785 0.06429 Eigenvalues --- 0.06700 0.07503 0.07937 0.09116 0.09832 Eigenvalues --- 0.10183 0.11472 0.13525 0.14014 0.14770 Eigenvalues --- 0.16452 0.18864 0.21546 0.24216 0.25923 Eigenvalues --- 0.27340 0.28265 0.29098 0.29822 0.30260 Eigenvalues --- 0.31425 0.32944 0.33972 0.37815 0.39620 Eigenvalues --- 0.40620 0.42485 0.43860 0.55296 0.64039 Eigenvalues --- 0.65593 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 R10 1 -0.41768 -0.33147 -0.30159 -0.26549 -0.22216 D5 R16 R15 D18 D9 1 0.20649 -0.20570 -0.18977 -0.18507 0.16368 RFO step: Lambda0=1.267835897D-04 Lambda=-5.77337758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.05988710 RMS(Int)= 0.00180586 Iteration 2 RMS(Cart)= 0.00180138 RMS(Int)= 0.00072748 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00072748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 -0.00026 0.00000 0.00156 0.00156 2.02894 R2 2.65030 -0.00608 0.00000 -0.00187 -0.00088 2.64942 R3 2.56570 0.01143 0.00000 0.02441 0.02520 2.59090 R4 2.02994 0.00069 0.00000 -0.00177 -0.00177 2.02817 R5 2.60884 -0.00987 0.00000 -0.01846 -0.01823 2.59061 R6 2.04280 -0.00759 0.00000 -0.01003 -0.00880 2.03400 R7 2.03078 0.00089 0.00000 0.01318 0.01428 2.04506 R8 4.30968 -0.00170 0.00000 -0.05215 -0.05344 4.25624 R9 4.73395 -0.00060 0.00000 -0.02159 -0.02196 4.71199 R10 4.65119 -0.00045 0.00000 -0.00737 -0.00734 4.64385 R11 5.17715 -0.00150 0.00000 -0.06372 -0.06381 5.11334 R12 2.02879 -0.00152 0.00000 -0.00790 -0.00739 2.02139 R13 2.02022 0.00364 0.00000 0.00290 0.00358 2.02380 R14 4.07775 0.00238 0.00000 0.13592 0.13496 4.21271 R15 4.63650 0.00291 0.00000 0.11377 0.11387 4.75037 R16 4.92362 0.00029 0.00000 0.10774 0.10809 5.03171 R17 4.52068 -0.00036 0.00000 0.08464 0.08425 4.60493 R18 2.63548 -0.00064 0.00000 -0.00011 0.00014 2.63562 R19 2.24528 0.00259 0.00000 0.00377 0.00377 2.24905 R20 2.81127 0.00146 0.00000 0.00674 0.00657 2.81784 R21 2.64375 0.00018 0.00000 -0.00646 -0.00613 2.63762 R22 2.24487 0.00434 0.00000 0.00440 0.00440 2.24927 R23 2.81018 -0.00177 0.00000 -0.00982 -0.00986 2.80032 R24 1.99313 0.00676 0.00000 0.01841 0.01852 2.01165 R25 2.59438 0.00211 0.00000 0.00076 -0.00057 2.59381 R26 2.02925 -0.00793 0.00000 -0.01062 -0.01011 2.01914 A1 2.07293 -0.00407 0.00000 -0.00757 -0.00823 2.06470 A2 2.09665 -0.00320 0.00000 -0.02217 -0.02280 2.07385 A3 2.09085 0.00754 0.00000 0.03246 0.03357 2.12442 A4 2.05204 0.00365 0.00000 0.01806 0.01744 2.06948 A5 2.16310 -0.00861 0.00000 -0.05606 -0.05569 2.10741 A6 2.05302 0.00475 0.00000 0.03214 0.03167 2.08469 A7 2.11773 -0.00152 0.00000 -0.02233 -0.02156 2.09618 A8 2.10305 0.00195 0.00000 0.01834 0.01755 2.12060 A9 1.72192 -0.00191 0.00000 0.00201 0.00077 1.72269 A10 1.62770 0.00068 0.00000 -0.02192 -0.02271 1.60499 A11 2.00022 -0.00045 0.00000 -0.00124 -0.00095 1.99927 A12 1.92178 -0.00013 0.00000 0.03459 0.03395 1.95573 A13 1.48879 -0.00002 0.00000 0.00825 0.00876 1.49755 A14 2.14172 -0.00517 0.00000 -0.02037 -0.02101 2.12071 A15 2.06169 0.00531 0.00000 0.03369 0.03422 2.09590 A16 1.71887 0.00473 0.00000 0.01785 0.01707 1.73594 A17 1.60157 0.00186 0.00000 0.03270 0.03248 1.63405 A18 2.00793 -0.00072 0.00000 -0.00839 -0.00823 1.99970 A19 1.49323 -0.00113 0.00000 -0.01944 -0.01937 1.47386 A20 1.98323 -0.00095 0.00000 -0.03535 -0.03612 1.94711 A21 2.14425 -0.00058 0.00000 -0.00665 -0.00625 2.13800 A22 1.85074 0.00169 0.00000 0.01243 0.01156 1.86230 A23 2.28768 -0.00109 0.00000 -0.00574 -0.00528 2.28240 A24 2.13334 0.00002 0.00000 0.00421 0.00454 2.13789 A25 1.85993 -0.00089 0.00000 -0.00604 -0.00674 1.85319 A26 2.28980 0.00085 0.00000 0.00182 0.00218 2.29198 A27 1.92720 0.00012 0.00000 -0.00138 -0.00151 1.92568 A28 1.61161 0.00221 0.00000 0.01630 0.01631 1.62792 A29 1.91199 0.00009 0.00000 -0.00317 -0.00400 1.90799 A30 0.73542 0.00022 0.00000 -0.01932 -0.01868 0.71674 A31 1.46370 0.00285 0.00000 0.04748 0.04800 1.51170 A32 1.36247 -0.00084 0.00000 -0.01978 -0.01946 1.34301 A33 2.32647 -0.00021 0.00000 -0.01353 -0.01505 2.31142 A34 1.29624 0.00042 0.00000 -0.00912 -0.00793 1.28832 A35 2.07326 -0.00056 0.00000 -0.02700 -0.02730 2.04596 A36 1.68606 -0.00033 0.00000 0.03001 0.02980 1.71585 A37 2.07679 0.00277 0.00000 0.02227 0.02224 2.09903 A38 1.89214 -0.00359 0.00000 -0.02012 -0.02030 1.87184 A39 2.20204 0.00071 0.00000 -0.00072 -0.00046 2.20159 A40 1.63485 -0.00087 0.00000 -0.01171 -0.01120 1.62365 A41 1.90451 -0.00249 0.00000 -0.01058 -0.01152 1.89298 A42 0.70481 -0.00117 0.00000 0.00728 0.00776 0.71258 A43 1.28051 0.00022 0.00000 0.01771 0.01929 1.29980 A44 1.73724 -0.00037 0.00000 -0.04346 -0.04340 1.69383 A45 1.97833 0.00010 0.00000 0.02784 0.02703 2.00537 A46 1.53951 -0.00057 0.00000 -0.04880 -0.04812 1.49139 A47 2.29279 -0.00232 0.00000 0.00286 0.00066 2.29345 A48 1.28313 0.00098 0.00000 0.02990 0.03068 1.31381 A49 1.87852 0.00274 0.00000 0.01944 0.01894 1.89746 A50 2.11877 -0.00280 0.00000 -0.02443 -0.02438 2.09440 A51 2.20614 0.00018 0.00000 0.00472 0.00523 2.21137 D1 0.02936 -0.00050 0.00000 -0.04182 -0.04186 -0.01250 D2 -2.92198 0.00024 0.00000 -0.00911 -0.00902 -2.93100 D3 2.94376 0.00043 0.00000 -0.03145 -0.03196 2.91179 D4 -0.00759 0.00117 0.00000 0.00127 0.00088 -0.00671 D5 -2.80112 0.00034 0.00000 -0.00936 -0.00984 -2.81096 D6 -0.05107 0.00016 0.00000 -0.02534 -0.02472 -0.07579 D7 1.89339 -0.00073 0.00000 -0.03406 -0.03429 1.85910 D8 1.45802 0.00057 0.00000 -0.02824 -0.02798 1.43004 D9 0.57079 -0.00051 0.00000 -0.02192 -0.02175 0.54904 D10 -2.96235 -0.00069 0.00000 -0.03791 -0.03663 -2.99898 D11 -1.01789 -0.00158 0.00000 -0.04662 -0.04620 -1.06409 D12 -1.45325 -0.00028 0.00000 -0.04080 -0.03989 -1.49314 D13 3.03022 0.00021 0.00000 -0.03050 -0.03159 2.99863 D14 -0.52956 -0.00146 0.00000 -0.01819 -0.01895 -0.54851 D15 1.10202 -0.00048 0.00000 -0.02642 -0.02695 1.07508 D16 1.53186 0.00028 0.00000 -0.02870 -0.02903 1.50283 D17 0.07898 0.00105 0.00000 0.00365 0.00307 0.08205 D18 2.80238 -0.00062 0.00000 0.01596 0.01571 2.81809 D19 -1.84922 0.00037 0.00000 0.00773 0.00772 -1.84151 D20 -1.41939 0.00113 0.00000 0.00545 0.00564 -1.41375 D21 2.78139 -0.00212 0.00000 0.08071 0.08024 2.86163 D22 0.85998 -0.00425 0.00000 0.06645 0.06641 0.92639 D23 -2.87553 -0.00215 0.00000 0.05821 0.05979 -2.81575 D24 -0.94723 -0.00512 0.00000 0.04244 0.04365 -0.90359 D25 -2.99724 0.00028 0.00000 -0.02139 -0.02270 -3.01993 D26 0.17526 -0.00023 0.00000 -0.02245 -0.02352 0.15174 D27 1.80821 0.00054 0.00000 0.05784 0.05672 1.86493 D28 2.19600 0.00043 0.00000 0.05779 0.05622 2.25222 D29 1.46508 0.00100 0.00000 0.09382 0.09403 1.55911 D30 -2.81834 0.00040 0.00000 0.05728 0.05721 -2.76113 D31 -0.13788 0.00025 0.00000 0.05866 0.05866 -0.07922 D32 -1.29894 -0.00005 0.00000 0.05663 0.05578 -1.24316 D33 -0.91115 -0.00016 0.00000 0.05658 0.05528 -0.85587 D34 -1.64207 0.00041 0.00000 0.09260 0.09309 -1.54898 D35 0.35769 -0.00019 0.00000 0.05606 0.05627 0.41396 D36 3.03815 -0.00034 0.00000 0.05745 0.05772 3.09587 D37 3.00978 0.00126 0.00000 -0.01568 -0.01446 2.99533 D38 -0.14633 0.00052 0.00000 -0.01627 -0.01531 -0.16163 D39 -1.88936 0.00207 0.00000 0.06567 0.06678 -1.82258 D40 -1.60255 0.00070 0.00000 0.10106 0.10007 -1.50248 D41 -2.26898 0.00166 0.00000 0.06562 0.06786 -2.20112 D42 0.05484 -0.00038 0.00000 0.05384 0.05384 0.10868 D43 2.80274 0.00013 0.00000 0.05568 0.05583 2.85857 D44 1.23591 0.00123 0.00000 0.06502 0.06584 1.30175 D45 1.52272 -0.00013 0.00000 0.10041 0.09913 1.62185 D46 0.85629 0.00082 0.00000 0.06497 0.06692 0.92321 D47 -3.10307 -0.00122 0.00000 0.05319 0.05290 -3.05017 D48 -0.35518 -0.00071 0.00000 0.05503 0.05489 -0.30029 D49 0.06803 -0.00187 0.00000 -0.08665 -0.08636 -0.01834 D50 -0.36811 -0.00066 0.00000 -0.06929 -0.06833 -0.43644 D51 0.12415 -0.00043 0.00000 -0.12685 -0.12704 -0.00289 D52 -1.68504 -0.00104 0.00000 -0.07734 -0.07685 -1.76189 D53 1.87552 -0.00077 0.00000 -0.07112 -0.07076 1.80476 D54 0.07306 -0.00125 0.00000 -0.12015 -0.11975 -0.04669 D55 -0.36308 -0.00005 0.00000 -0.10279 -0.10172 -0.46480 D56 0.12918 0.00019 0.00000 -0.16035 -0.16043 -0.03125 D57 -1.68001 -0.00043 0.00000 -0.11084 -0.11023 -1.79024 D58 1.88055 -0.00016 0.00000 -0.10462 -0.10415 1.77641 D59 0.48436 -0.00103 0.00000 -0.07691 -0.07736 0.40700 D60 0.04822 0.00017 0.00000 -0.05956 -0.05933 -0.01111 D61 0.54048 0.00041 0.00000 -0.11711 -0.11804 0.42244 D62 -1.26871 -0.00021 0.00000 -0.06761 -0.06785 -1.33655 D63 2.29186 0.00006 0.00000 -0.06139 -0.06176 2.23010 D64 1.80339 -0.00081 0.00000 -0.07779 -0.07787 1.72552 D65 1.36725 0.00039 0.00000 -0.06044 -0.05984 1.30741 D66 1.85951 0.00063 0.00000 -0.11799 -0.11855 1.74096 D67 0.05032 0.00001 0.00000 -0.06849 -0.06836 -0.01803 D68 -2.67229 0.00028 0.00000 -0.06227 -0.06227 -2.73457 D69 -1.84127 -0.00043 0.00000 -0.06918 -0.06921 -1.91047 D70 -2.27741 0.00077 0.00000 -0.05183 -0.05117 -2.32858 D71 -1.78515 0.00101 0.00000 -0.10938 -0.10988 -1.89503 D72 2.68885 0.00039 0.00000 -0.05987 -0.05969 2.62916 D73 -0.03377 0.00066 0.00000 -0.05366 -0.05361 -0.08737 Item Value Threshold Converged? Maximum Force 0.011425 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.235539 0.001800 NO RMS Displacement 0.060051 0.001200 NO Predicted change in Energy=-3.698422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319652 2.658046 0.635463 2 1 0 -0.459104 3.055721 1.622974 3 6 0 0.153781 1.344493 0.508658 4 1 0 0.370519 0.788614 1.400797 5 6 0 -0.365622 3.514167 -0.434448 6 1 0 -0.534799 3.130662 -1.425822 7 1 0 -0.606802 4.561831 -0.310398 8 6 0 0.582592 0.867988 -0.703121 9 1 0 1.064615 -0.082865 -0.791074 10 1 0 0.139056 1.227976 -1.609000 11 6 0 2.310626 1.980255 -2.533277 12 6 0 1.598396 4.141254 -2.270428 13 8 0 1.781751 3.097657 -3.178972 14 8 0 1.296485 5.240746 -2.612022 15 8 0 2.665395 1.009265 -3.122996 16 6 0 2.273970 2.272677 -1.071555 17 1 0 2.917369 1.750157 -0.403567 18 6 0 1.831878 3.563913 -0.925774 19 1 0 2.004688 4.207611 -0.090645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073671 0.000000 3 C 1.402013 2.132048 0.000000 4 H 2.134677 2.424337 1.073261 0.000000 5 C 1.371046 2.109952 2.422129 3.367293 0.000000 6 H 2.125689 3.050657 2.721535 3.780815 1.076345 7 H 2.145112 2.455221 3.405966 4.256819 1.082200 8 C 2.410427 3.358872 1.370892 2.116068 2.823748 9 H 3.385823 4.242649 2.134543 2.458769 3.887337 10 H 2.700580 3.760865 2.120912 3.050490 2.619339 11 C 4.173569 5.109056 3.782796 4.545433 3.730988 12 C 3.784577 4.535446 4.199060 5.121110 2.760693 13 O 4.377108 5.299234 4.395735 5.319543 3.509572 14 O 4.452909 5.078545 5.121055 6.064784 3.238133 15 O 5.074939 6.039430 4.428261 5.077386 4.763390 16 C 3.128785 3.917057 2.802463 3.455154 2.985740 17 H 3.518829 4.148727 2.938391 3.265998 3.727025 18 C 2.808405 3.464531 3.130404 3.905226 2.252305 19 H 2.886337 3.214593 3.461570 4.072400 2.493478 6 7 8 9 10 6 H 0.000000 7 H 1.815930 0.000000 8 C 2.624986 3.900431 0.000000 9 H 3.645241 4.959625 1.069674 0.000000 10 H 2.026782 3.654759 1.070949 1.801101 0.000000 11 C 3.262872 4.485211 2.751855 2.973933 2.477080 12 C 2.507026 2.980185 3.768631 4.507393 3.324808 13 O 2.905344 4.009702 3.541079 4.041294 2.942612 14 O 3.035313 3.062826 4.824371 5.631203 4.295116 15 O 4.197852 5.589160 3.195907 3.032013 2.953372 16 C 2.958179 3.757451 2.229272 2.662665 2.436822 17 H 3.855939 4.509321 2.513790 2.634925 3.073234 18 C 2.457420 2.705862 2.979648 3.729052 2.964632 19 H 3.064557 2.644550 3.681109 4.447754 3.829387 11 12 13 14 15 11 C 0.000000 12 C 2.290475 0.000000 13 O 1.394712 1.395767 0.000000 14 O 3.415478 1.190261 2.269305 0.000000 15 O 1.190148 3.416828 2.268335 4.476656 0.000000 16 C 1.491136 2.320620 2.316049 3.483956 2.440868 17 H 2.226375 3.307900 3.287592 4.437201 2.829789 18 C 2.306781 1.481867 2.301480 2.437590 3.471133 19 H 3.319814 2.218317 3.289295 2.815361 4.456580 16 17 18 19 16 C 0.000000 17 H 1.064517 0.000000 18 C 1.372585 2.177316 0.000000 19 H 2.186016 2.640073 1.068481 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467305 -0.757238 -0.060596 2 1 0 3.217664 -1.305963 0.476649 3 6 0 2.511982 0.643492 -0.020613 4 1 0 3.285704 1.116195 0.553664 5 6 0 1.373954 -1.430147 -0.541786 6 1 0 0.774012 -0.996504 -1.323158 7 1 0 1.287088 -2.505139 -0.452310 8 6 0 1.456115 1.391572 -0.473231 9 1 0 1.420354 2.451226 -0.331606 10 1 0 0.845220 1.028440 -1.274402 11 6 0 -1.233181 1.168657 0.065938 12 6 0 -1.296979 -1.120856 0.084219 13 8 0 -1.814792 0.035255 -0.501819 14 8 0 -1.743894 -2.202609 -0.132111 15 8 0 -1.602830 2.271497 -0.186164 16 6 0 -0.121538 0.689409 0.936602 17 1 0 0.243379 1.302203 1.726865 18 6 0 -0.160314 -0.682601 0.927934 19 1 0 0.234648 -1.337332 1.674247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5518383 1.1330578 0.7352998 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.1835218026 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119335459 A.U. after 16 cycles Convg = 0.7101D-08 -V/T = 2.0023 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 0.000523108 0.002411538 -0.002029032 2 1 0.000177276 -0.000194360 0.000207072 3 6 0.001298187 0.002664662 -0.006000231 4 1 -0.000503114 -0.000099843 0.000026572 5 6 -0.003912730 0.000097812 0.000397898 6 1 0.001926267 0.002305914 0.002788912 7 1 0.001786806 -0.006896282 0.000555493 8 6 -0.002314314 0.001862742 0.004172189 9 1 0.000896905 -0.002347892 0.000929482 10 1 0.000658030 -0.000035436 -0.000247859 11 6 0.000347887 -0.002254266 0.000242600 12 6 -0.001028914 -0.000224555 -0.001308141 13 8 0.000680188 -0.000570742 -0.000422059 14 8 -0.000122483 -0.000689907 0.000555906 15 8 0.000296915 0.000582975 -0.000009072 16 6 0.001603798 0.002874367 -0.004661534 17 1 -0.002203210 -0.001628609 0.000366288 18 6 -0.000959440 0.004455472 0.007675150 19 1 0.000848838 -0.002313589 -0.003239633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675150 RMS 0.002366998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005528644 RMS 0.001038153 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03015 -0.00159 0.00348 0.00646 0.00779 Eigenvalues --- 0.00970 0.01334 0.01437 0.01670 0.01838 Eigenvalues --- 0.01880 0.02229 0.02642 0.02811 0.03049 Eigenvalues --- 0.03198 0.03435 0.03707 0.03798 0.06259 Eigenvalues --- 0.06819 0.07460 0.07983 0.09271 0.09941 Eigenvalues --- 0.10122 0.11511 0.13627 0.13960 0.14780 Eigenvalues --- 0.16902 0.18871 0.21548 0.24214 0.25915 Eigenvalues --- 0.27345 0.28343 0.29080 0.29712 0.30368 Eigenvalues --- 0.31476 0.32973 0.34003 0.37850 0.39677 Eigenvalues --- 0.40623 0.42505 0.44117 0.55308 0.64042 Eigenvalues --- 0.65612 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 R10 1 0.41137 0.32255 0.31154 0.26272 0.21759 R16 D5 R15 D18 R17 1 0.21668 -0.20687 0.19627 0.18566 0.16963 RFO step: Lambda0=1.480946208D-06 Lambda=-1.90241051D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.05618969 RMS(Int)= 0.00258299 Iteration 2 RMS(Cart)= 0.00230069 RMS(Int)= 0.00117637 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00117637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00010 0.00000 0.00025 0.00025 2.02920 R2 2.64942 -0.00190 0.00000 -0.00502 -0.00360 2.64582 R3 2.59090 -0.00515 0.00000 -0.01883 -0.01843 2.57247 R4 2.02817 -0.00003 0.00000 0.00135 0.00135 2.02952 R5 2.59061 -0.00424 0.00000 -0.01537 -0.01425 2.57636 R6 2.03400 -0.00283 0.00000 -0.01547 -0.01645 2.01754 R7 2.04506 -0.00553 0.00000 -0.03479 -0.03400 2.01106 R8 4.25624 0.00083 0.00000 -0.05425 -0.05502 4.20122 R9 4.71199 0.00006 0.00000 0.04867 0.04879 4.76078 R10 4.64385 -0.00061 0.00000 -0.07934 -0.07885 4.56500 R11 5.11334 -0.00134 0.00000 -0.04881 -0.04875 5.06459 R12 2.02139 0.00184 0.00000 0.00757 0.00924 2.03063 R13 2.02380 -0.00051 0.00000 -0.00507 -0.00397 2.01983 R14 4.21271 -0.00043 0.00000 0.06373 0.06107 4.27378 R15 4.75037 -0.00024 0.00000 -0.04515 -0.04587 4.70450 R16 5.03171 0.00091 0.00000 0.07662 0.07624 5.10795 R17 4.60493 -0.00010 0.00000 0.04100 0.04163 4.64655 R18 2.63562 0.00010 0.00000 -0.00046 -0.00105 2.63457 R19 2.24905 -0.00038 0.00000 -0.00207 -0.00207 2.24698 R20 2.81784 -0.00027 0.00000 -0.01945 -0.01923 2.79861 R21 2.63762 0.00117 0.00000 0.00427 0.00367 2.64129 R22 2.24927 -0.00077 0.00000 -0.00359 -0.00359 2.24568 R23 2.80032 0.00077 0.00000 0.01943 0.01966 2.81998 R24 2.01165 -0.00031 0.00000 -0.00261 -0.00079 2.01086 R25 2.59381 0.00065 0.00000 -0.00039 -0.00117 2.59264 R26 2.01914 -0.00339 0.00000 -0.01791 -0.01727 2.00186 A1 2.06470 -0.00007 0.00000 -0.00618 -0.00624 2.05845 A2 2.07385 0.00055 0.00000 0.00306 0.00326 2.07711 A3 2.12442 -0.00044 0.00000 0.00349 0.00321 2.12763 A4 2.06948 -0.00128 0.00000 -0.02070 -0.02118 2.04829 A5 2.10741 0.00248 0.00000 0.03064 0.03116 2.13857 A6 2.08469 -0.00109 0.00000 -0.01175 -0.01202 2.07267 A7 2.09618 0.00126 0.00000 0.03206 0.03200 2.12818 A8 2.12060 -0.00175 0.00000 -0.03560 -0.03438 2.08623 A9 1.72269 -0.00040 0.00000 -0.00291 -0.00466 1.71803 A10 1.60499 -0.00004 0.00000 -0.03018 -0.02972 1.57527 A11 1.99927 0.00054 0.00000 0.00690 0.00602 2.00528 A12 1.95573 -0.00107 0.00000 -0.01617 -0.01680 1.93893 A13 1.49755 0.00052 0.00000 0.03042 0.03056 1.52811 A14 2.12071 0.00008 0.00000 0.01564 0.01570 2.13641 A15 2.09590 0.00025 0.00000 -0.01420 -0.01312 2.08278 A16 1.73594 -0.00067 0.00000 -0.00950 -0.01290 1.72304 A17 1.63405 -0.00001 0.00000 0.03967 0.03808 1.67213 A18 1.99970 -0.00021 0.00000 0.00114 0.00058 2.00028 A19 1.47386 -0.00029 0.00000 -0.02760 -0.02600 1.44785 A20 1.94711 -0.00003 0.00000 -0.01782 -0.01950 1.92761 A21 2.13800 0.00015 0.00000 0.00149 0.00133 2.13933 A22 1.86230 -0.00077 0.00000 -0.00797 -0.00772 1.85458 A23 2.28240 0.00062 0.00000 0.00635 0.00623 2.28863 A24 2.13789 0.00024 0.00000 0.00022 0.00007 2.13796 A25 1.85319 0.00026 0.00000 0.00661 0.00683 1.86002 A26 2.29198 -0.00050 0.00000 -0.00663 -0.00678 2.28520 A27 1.92568 0.00032 0.00000 0.00130 0.00089 1.92657 A28 1.62792 -0.00038 0.00000 0.01992 0.01897 1.64689 A29 1.90799 -0.00059 0.00000 0.03250 0.03003 1.93802 A30 0.71674 0.00011 0.00000 -0.00929 -0.00882 0.70792 A31 1.51170 -0.00030 0.00000 0.05112 0.05022 1.56192 A32 1.34301 -0.00050 0.00000 -0.08174 -0.07993 1.26308 A33 2.31142 -0.00034 0.00000 0.02345 0.01726 2.32868 A34 1.28832 -0.00045 0.00000 -0.00161 -0.00134 1.28698 A35 2.04596 -0.00020 0.00000 -0.07798 -0.07870 1.96726 A36 1.71585 0.00029 0.00000 0.08174 0.08047 1.79632 A37 2.09903 -0.00114 0.00000 -0.01883 -0.01986 2.07917 A38 1.87184 0.00159 0.00000 0.02868 0.02860 1.90044 A39 2.20159 -0.00015 0.00000 -0.00480 -0.00363 2.19796 A40 1.62365 0.00002 0.00000 -0.04642 -0.04738 1.57627 A41 1.89298 -0.00017 0.00000 -0.02135 -0.02446 1.86853 A42 0.71258 -0.00125 0.00000 0.00132 0.00100 0.71357 A43 1.29980 -0.00030 0.00000 -0.04018 -0.04069 1.25911 A44 1.69383 0.00049 0.00000 -0.04945 -0.05134 1.64249 A45 2.00537 -0.00037 0.00000 0.06714 0.06790 2.07327 A46 1.49139 0.00146 0.00000 -0.04804 -0.04917 1.44222 A47 2.29345 -0.00129 0.00000 -0.02476 -0.02891 2.26455 A48 1.31381 0.00045 0.00000 0.06937 0.07022 1.38403 A49 1.89746 -0.00134 0.00000 -0.02701 -0.02700 1.87047 A50 2.09440 0.00087 0.00000 0.01873 0.01785 2.11225 A51 2.21137 0.00039 0.00000 0.00958 0.01050 2.22187 D1 -0.01250 0.00030 0.00000 -0.02474 -0.02476 -0.03726 D2 -2.93100 -0.00009 0.00000 -0.01389 -0.01275 -2.94375 D3 2.91179 0.00057 0.00000 -0.02242 -0.02324 2.88856 D4 -0.00671 0.00018 0.00000 -0.01157 -0.01123 -0.01794 D5 -2.81096 -0.00035 0.00000 -0.03660 -0.03693 -2.84789 D6 -0.07579 -0.00006 0.00000 -0.02508 -0.02498 -0.10077 D7 1.85910 -0.00020 0.00000 -0.02530 -0.02510 1.83400 D8 1.43004 0.00054 0.00000 -0.00768 -0.00655 1.42349 D9 0.54904 -0.00055 0.00000 -0.03782 -0.03733 0.51171 D10 -2.99898 -0.00025 0.00000 -0.02630 -0.02538 -3.02436 D11 -1.06409 -0.00040 0.00000 -0.02652 -0.02550 -1.08959 D12 -1.49314 0.00035 0.00000 -0.00889 -0.00695 -1.50009 D13 2.99863 0.00009 0.00000 -0.04218 -0.04412 2.95451 D14 -0.54851 0.00037 0.00000 -0.03455 -0.03488 -0.58339 D15 1.07508 0.00035 0.00000 -0.05195 -0.05216 1.02292 D16 1.50283 0.00043 0.00000 -0.03428 -0.03757 1.46526 D17 0.08205 -0.00028 0.00000 -0.03018 -0.03090 0.05115 D18 2.81809 0.00000 0.00000 -0.02255 -0.02166 2.79643 D19 -1.84151 -0.00003 0.00000 -0.03995 -0.03893 -1.88044 D20 -1.41375 0.00006 0.00000 -0.02227 -0.02435 -1.43810 D21 2.86163 -0.00114 0.00000 0.05233 0.05216 2.91379 D22 0.92639 0.00031 0.00000 0.10269 0.10091 1.02730 D23 -2.81575 0.00027 0.00000 0.09867 0.09808 -2.71766 D24 -0.90359 0.00173 0.00000 0.14335 0.14345 -0.76014 D25 -3.01993 -0.00035 0.00000 -0.01728 -0.01807 -3.03801 D26 0.15174 -0.00028 0.00000 -0.01315 -0.01377 0.13797 D27 1.86493 -0.00050 0.00000 0.06025 0.05937 1.92430 D28 2.25222 -0.00017 0.00000 0.06359 0.06216 2.31438 D29 1.55911 -0.00028 0.00000 0.09355 0.09335 1.65246 D30 -2.76113 -0.00066 0.00000 0.00364 0.00375 -2.75739 D31 -0.07922 -0.00004 0.00000 0.01337 0.01395 -0.06527 D32 -1.24316 -0.00040 0.00000 0.06500 0.06434 -1.17882 D33 -0.85587 -0.00007 0.00000 0.06834 0.06713 -0.78875 D34 -1.54898 -0.00018 0.00000 0.09830 0.09831 -1.45066 D35 0.41396 -0.00056 0.00000 0.00838 0.00871 0.42268 D36 3.09587 0.00006 0.00000 0.01811 0.01892 3.11480 D37 2.99533 0.00012 0.00000 -0.00507 -0.00434 2.99099 D38 -0.16163 0.00034 0.00000 0.00643 0.00707 -0.15457 D39 -1.82258 -0.00004 0.00000 0.04681 0.04750 -1.77508 D40 -1.50248 -0.00125 0.00000 0.06107 0.06204 -1.44045 D41 -2.20112 0.00063 0.00000 0.05179 0.05205 -2.14907 D42 0.10868 -0.00046 0.00000 0.00121 0.00089 0.10957 D43 2.85857 -0.00059 0.00000 0.00553 0.00550 2.86407 D44 1.30175 0.00022 0.00000 0.05983 0.06034 1.36209 D45 1.62185 -0.00100 0.00000 0.07409 0.07488 1.69673 D46 0.92321 0.00089 0.00000 0.06482 0.06489 0.98810 D47 -3.05017 -0.00021 0.00000 0.01423 0.01373 -3.03644 D48 -0.30029 -0.00034 0.00000 0.01855 0.01834 -0.28194 D49 -0.01834 -0.00029 0.00000 -0.12680 -0.12703 -0.14537 D50 -0.43644 0.00007 0.00000 -0.11444 -0.11417 -0.55062 D51 -0.00289 0.00043 0.00000 -0.16240 -0.16094 -0.16383 D52 -1.76189 0.00029 0.00000 -0.05509 -0.05525 -1.81713 D53 1.80476 0.00034 0.00000 -0.06148 -0.06146 1.74330 D54 -0.04669 -0.00128 0.00000 -0.19468 -0.19534 -0.24204 D55 -0.46480 -0.00092 0.00000 -0.18232 -0.18248 -0.64729 D56 -0.03125 -0.00056 0.00000 -0.23028 -0.22925 -0.26050 D57 -1.79024 -0.00070 0.00000 -0.12297 -0.12356 -1.91380 D58 1.77641 -0.00065 0.00000 -0.12936 -0.12978 1.64663 D59 0.40700 -0.00001 0.00000 -0.10387 -0.10582 0.30117 D60 -0.01111 0.00035 0.00000 -0.09151 -0.09296 -0.10407 D61 0.42244 0.00071 0.00000 -0.13947 -0.13973 0.28271 D62 -1.33655 0.00057 0.00000 -0.03216 -0.03404 -1.37059 D63 2.23010 0.00061 0.00000 -0.03855 -0.04026 2.18984 D64 1.72552 -0.00029 0.00000 -0.08040 -0.08065 1.64487 D65 1.30741 0.00007 0.00000 -0.06804 -0.06779 1.23962 D66 1.74096 0.00043 0.00000 -0.11600 -0.11455 1.62641 D67 -0.01803 0.00029 0.00000 -0.00869 -0.00886 -0.02689 D68 -2.73457 0.00034 0.00000 -0.01508 -0.01508 -2.74964 D69 -1.91047 0.00009 0.00000 -0.07384 -0.07412 -1.98460 D70 -2.32858 0.00045 0.00000 -0.06147 -0.06126 -2.38985 D71 -1.89503 0.00082 0.00000 -0.10944 -0.10803 -2.00306 D72 2.62916 0.00067 0.00000 -0.00212 -0.00234 2.62682 D73 -0.08737 0.00072 0.00000 -0.00852 -0.00855 -0.09593 Item Value Threshold Converged? Maximum Force 0.005529 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.241293 0.001800 NO RMS Displacement 0.056589 0.001200 NO Predicted change in Energy=-1.290845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324730 2.673976 0.587636 2 1 0 -0.489259 3.093653 1.562243 3 6 0 0.148194 1.358381 0.511181 4 1 0 0.353791 0.853262 1.436387 5 6 0 -0.341302 3.496694 -0.496791 6 1 0 -0.448278 3.119868 -1.489972 7 1 0 -0.606903 4.519988 -0.374877 8 6 0 0.602041 0.808822 -0.651029 9 1 0 1.117514 -0.133599 -0.679664 10 1 0 0.155651 1.100289 -1.577428 11 6 0 2.254567 2.012844 -2.558050 12 6 0 1.597598 4.183099 -2.221681 13 8 0 1.743283 3.160170 -3.162951 14 8 0 1.321595 5.297719 -2.527695 15 8 0 2.560703 1.044946 -3.177158 16 6 0 2.260109 2.279485 -1.101300 17 1 0 2.912453 1.719079 -0.474643 18 6 0 1.846630 3.569547 -0.884369 19 1 0 2.041487 4.171948 -0.035049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073804 0.000000 3 C 1.400105 2.126557 0.000000 4 H 2.120323 2.397065 1.073975 0.000000 5 C 1.361294 2.103319 2.414125 3.347845 0.000000 6 H 2.128506 3.052602 2.731891 3.787400 1.067638 7 H 2.100907 2.408465 3.369129 4.201011 1.064207 8 C 2.423220 3.363028 1.363350 2.102596 2.852778 9 H 3.401263 4.245352 2.140956 2.456591 3.916709 10 H 2.719331 3.774512 2.104507 3.030407 2.675350 11 C 4.121312 5.066906 3.779591 4.573086 3.631685 12 C 3.723582 4.456450 4.189074 5.100621 2.684350 13 O 4.310448 5.226483 4.392038 5.329768 3.401052 14 O 4.393143 4.986451 5.111753 6.033556 3.183314 15 O 5.015290 5.996781 4.418403 5.117813 4.649416 16 C 3.112799 3.913611 2.812243 3.479658 2.935024 17 H 3.538308 4.196427 2.956870 3.308841 3.707739 18 C 2.771940 3.415957 3.117932 3.872039 2.223189 19 H 2.868909 3.180996 3.434980 4.003389 2.519297 6 7 8 9 10 6 H 0.000000 7 H 1.796924 0.000000 8 C 2.673561 3.912871 0.000000 9 H 3.700452 4.972160 1.074564 0.000000 10 H 2.109757 3.704316 1.068846 1.803785 0.000000 11 C 3.109930 4.386345 2.795933 3.070576 2.489945 12 C 2.418981 2.895515 3.852769 4.608923 3.463811 13 O 2.757431 3.891765 3.625055 4.172195 3.045910 14 O 2.992049 2.993091 4.918316 5.740739 4.458795 15 O 4.025651 5.473794 3.205221 3.115965 2.889027 16 C 2.862284 3.710431 2.261589 2.703012 2.458850 17 H 3.779897 4.498990 2.489515 2.587712 3.032984 18 C 2.415693 2.680064 3.037278 3.779789 3.071966 19 H 3.069626 2.692691 3.709724 4.450504 3.920510 11 12 13 14 15 11 C 0.000000 12 C 2.292326 0.000000 13 O 1.394157 1.397711 0.000000 14 O 3.414932 1.188361 2.269468 0.000000 15 O 1.189050 3.418846 2.267719 4.476971 0.000000 16 C 1.480962 2.306061 2.300678 3.467729 2.433851 17 H 2.204472 3.294295 3.266604 4.421823 2.807449 18 C 2.321842 1.492269 2.317371 2.441877 3.484307 19 H 3.327562 2.231260 3.300968 2.828232 4.463247 16 17 18 19 16 C 0.000000 17 H 1.064100 0.000000 18 C 1.371964 2.174417 0.000000 19 H 2.183141 2.639771 1.059339 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366991 -0.907441 -0.110154 2 1 0 3.072797 -1.546288 0.386603 3 6 0 2.547265 0.476947 -0.004016 4 1 0 3.364893 0.823317 0.600083 5 6 0 1.216627 -1.447868 -0.597723 6 1 0 0.612961 -0.937816 -1.315557 7 1 0 1.076311 -2.502199 -0.562598 8 6 0 1.597657 1.372295 -0.398121 9 1 0 1.661510 2.419396 -0.165332 10 1 0 0.972994 1.139377 -1.233572 11 6 0 -1.157693 1.222222 0.052172 12 6 0 -1.347684 -1.061800 0.095813 13 8 0 -1.801521 0.117021 -0.502526 14 8 0 -1.856427 -2.116748 -0.105352 15 8 0 -1.452899 2.340419 -0.224108 16 6 0 -0.095968 0.684443 0.933523 17 1 0 0.286065 1.295467 1.716472 18 6 0 -0.184193 -0.684573 0.950713 19 1 0 0.181236 -1.342147 1.696541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5485158 1.1460005 0.7412800 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.4787356807 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.118659445 A.U. after 16 cycles Convg = 0.3496D-08 -V/T = 2.0020 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 -0.001160113 -0.005163914 -0.000219283 2 1 -0.000386519 0.000028092 -0.000350377 3 6 0.004199413 -0.002969694 0.005454671 4 1 -0.000008606 -0.000445015 0.000355000 5 6 -0.003342352 -0.001189638 0.003402527 6 1 -0.000579247 -0.002759793 -0.001541529 7 1 -0.000500638 0.007646347 -0.000939606 8 6 -0.004367130 0.002520549 -0.001745369 9 1 -0.001441226 0.001175943 0.002366983 10 1 0.001491834 0.000854348 -0.003257666 11 6 -0.003270232 0.002760350 0.000340219 12 6 0.004018444 0.000140852 0.001056458 13 8 -0.001303496 0.002492479 0.000089110 14 8 -0.001501844 0.001913254 -0.000734606 15 8 0.001391997 -0.001289304 -0.001149240 16 6 0.009997289 -0.000235927 0.005794696 17 1 -0.002079579 -0.001343972 0.001791407 18 6 -0.002386914 -0.006188523 -0.012857252 19 1 0.001228919 0.002053566 0.002143856 ------------------------------------------------------------------- Cartesian Forces: Max 0.012857252 RMS 0.003370709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005811724 RMS 0.001338778 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03043 -0.00252 0.00357 0.00655 0.00767 Eigenvalues --- 0.00980 0.01363 0.01429 0.01684 0.01866 Eigenvalues --- 0.01881 0.02218 0.02656 0.02878 0.03064 Eigenvalues --- 0.03200 0.03423 0.03765 0.03888 0.06235 Eigenvalues --- 0.06920 0.07449 0.07998 0.09471 0.09868 Eigenvalues --- 0.10357 0.11633 0.13629 0.13955 0.14819 Eigenvalues --- 0.17039 0.18854 0.21546 0.24187 0.25911 Eigenvalues --- 0.27324 0.28466 0.29266 0.29643 0.30565 Eigenvalues --- 0.31584 0.32994 0.33973 0.37862 0.39742 Eigenvalues --- 0.40624 0.42623 0.44259 0.55306 0.64041 Eigenvalues --- 0.65628 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 0.39709 0.32268 0.31035 0.26796 0.22763 D5 R10 R15 D18 R17 1 -0.21089 0.20660 0.19351 0.17945 0.17638 RFO step: Lambda0=1.763363416D-04 Lambda=-3.34971143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.06728140 RMS(Int)= 0.00287112 Iteration 2 RMS(Cart)= 0.00291727 RMS(Int)= 0.00147689 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00147689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 -0.00025 0.00000 -0.00061 -0.00061 2.02859 R2 2.64582 -0.00017 0.00000 -0.00165 -0.00111 2.64470 R3 2.57247 0.00425 0.00000 0.01940 0.01993 2.59240 R4 2.02952 0.00051 0.00000 0.00091 0.00091 2.03042 R5 2.57636 0.00035 0.00000 0.00961 0.00962 2.58598 R6 2.01754 0.00248 0.00000 0.02458 0.02743 2.04497 R7 2.01106 0.00581 0.00000 0.03861 0.04067 2.05173 R8 4.20122 0.00142 0.00000 -0.00907 -0.01184 4.18938 R9 4.76078 0.00143 0.00000 0.03557 0.03556 4.79634 R10 4.56500 0.00068 0.00000 -0.00686 -0.00710 4.55790 R11 5.06459 0.00143 0.00000 -0.03761 -0.03785 5.02674 R12 2.03063 -0.00152 0.00000 -0.00220 -0.00086 2.02977 R13 2.01983 0.00212 0.00000 -0.00937 -0.00689 2.01294 R14 4.27378 0.00140 0.00000 -0.04840 -0.05013 4.22366 R15 4.70450 0.00044 0.00000 -0.10817 -0.10851 4.59599 R16 5.10795 0.00019 0.00000 -0.05366 -0.05304 5.05491 R17 4.64655 -0.00054 0.00000 -0.02695 -0.02775 4.61881 R18 2.63457 0.00162 0.00000 0.01027 0.01034 2.64492 R19 2.24698 0.00201 0.00000 0.00344 0.00344 2.25042 R20 2.79861 0.00183 0.00000 0.01837 0.01795 2.81656 R21 2.64129 -0.00217 0.00000 -0.01056 -0.01013 2.63116 R22 2.24568 0.00233 0.00000 0.00472 0.00472 2.25040 R23 2.81998 -0.00056 0.00000 -0.01490 -0.01466 2.80532 R24 2.01086 0.00035 0.00000 -0.00335 -0.00257 2.00829 R25 2.59264 -0.00111 0.00000 -0.00560 -0.00635 2.58629 R26 2.00186 0.00242 0.00000 0.02381 0.02491 2.02677 A1 2.05845 -0.00015 0.00000 0.00865 0.00772 2.06618 A2 2.07711 -0.00048 0.00000 -0.00771 -0.00813 2.06898 A3 2.12763 0.00059 0.00000 -0.00416 -0.00318 2.12444 A4 2.04829 0.00179 0.00000 0.01875 0.01780 2.06609 A5 2.13857 -0.00303 0.00000 -0.02173 -0.02108 2.11749 A6 2.07267 0.00131 0.00000 0.01261 0.01179 2.08446 A7 2.12818 -0.00197 0.00000 -0.04013 -0.03858 2.08960 A8 2.08623 0.00351 0.00000 0.05363 0.05077 2.13699 A9 1.71803 0.00073 0.00000 -0.00820 -0.01042 1.70761 A10 1.57527 0.00041 0.00000 -0.04337 -0.04425 1.53102 A11 2.00528 -0.00096 0.00000 0.00023 0.00126 2.00654 A12 1.93893 -0.00016 0.00000 0.01101 0.00779 1.94672 A13 1.52811 -0.00104 0.00000 0.01125 0.01313 1.54124 A14 2.13641 -0.00363 0.00000 -0.05983 -0.06084 2.07556 A15 2.08278 0.00319 0.00000 0.05421 0.05417 2.13695 A16 1.72304 0.00205 0.00000 0.03035 0.02768 1.75072 A17 1.67213 0.00092 0.00000 0.04805 0.04661 1.71874 A18 2.00028 0.00040 0.00000 -0.00493 -0.00381 1.99648 A19 1.44785 -0.00043 0.00000 -0.04152 -0.04056 1.40729 A20 1.92761 -0.00153 0.00000 -0.00100 -0.00446 1.92316 A21 2.13933 -0.00063 0.00000 -0.00586 -0.00531 2.13403 A22 1.85458 0.00117 0.00000 0.01116 0.00991 1.86450 A23 2.28863 -0.00052 0.00000 -0.00494 -0.00431 2.28432 A24 2.13796 0.00005 0.00000 0.00654 0.00662 2.14457 A25 1.86002 -0.00060 0.00000 -0.01337 -0.01384 1.84618 A26 2.28520 0.00055 0.00000 0.00673 0.00687 2.29207 A27 1.92657 -0.00040 0.00000 0.00275 0.00255 1.92912 A28 1.64689 0.00129 0.00000 0.06290 0.06217 1.70905 A29 1.93802 -0.00073 0.00000 -0.02786 -0.02767 1.91035 A30 0.70792 0.00022 0.00000 0.00348 0.00446 0.71239 A31 1.56192 0.00253 0.00000 0.10563 0.10669 1.66861 A32 1.26308 -0.00054 0.00000 -0.06496 -0.06425 1.19883 A33 2.32868 -0.00105 0.00000 -0.03352 -0.03632 2.29236 A34 1.28698 -0.00004 0.00000 0.02501 0.02715 1.31413 A35 1.96726 -0.00022 0.00000 -0.05448 -0.05605 1.91121 A36 1.79632 -0.00081 0.00000 0.02080 0.02208 1.81840 A37 2.07917 0.00235 0.00000 0.02168 0.02177 2.10093 A38 1.90044 -0.00323 0.00000 -0.03397 -0.03378 1.86666 A39 2.19796 0.00113 0.00000 0.01792 0.01763 2.21559 A40 1.57627 0.00045 0.00000 0.00461 0.00418 1.58045 A41 1.86853 0.00012 0.00000 0.01433 0.01311 1.88164 A42 0.71357 0.00115 0.00000 0.01635 0.01763 0.73121 A43 1.25911 0.00146 0.00000 0.05093 0.05291 1.31202 A44 1.64249 -0.00046 0.00000 -0.03354 -0.03324 1.60925 A45 2.07327 0.00021 0.00000 0.04039 0.03800 2.11127 A46 1.44222 -0.00200 0.00000 -0.05804 -0.05712 1.38510 A47 2.26455 0.00138 0.00000 0.02662 0.02247 2.28702 A48 1.38403 -0.00020 0.00000 0.04968 0.05174 1.43577 A49 1.87047 0.00305 0.00000 0.03564 0.03495 1.90542 A50 2.11225 -0.00179 0.00000 -0.02536 -0.02616 2.08610 A51 2.22187 -0.00123 0.00000 -0.02683 -0.02595 2.19593 D1 -0.03726 0.00044 0.00000 0.01157 0.01193 -0.02533 D2 -2.94375 -0.00006 0.00000 -0.03751 -0.03596 -2.97971 D3 2.88856 0.00018 0.00000 -0.00645 -0.00739 2.88117 D4 -0.01794 -0.00032 0.00000 -0.05553 -0.05528 -0.07321 D5 -2.84789 -0.00045 0.00000 0.00514 0.00524 -2.84265 D6 -0.10077 0.00110 0.00000 0.04657 0.04818 -0.05260 D7 1.83400 0.00042 0.00000 0.02241 0.02215 1.85615 D8 1.42349 0.00005 0.00000 0.03374 0.03433 1.45782 D9 0.51171 -0.00023 0.00000 0.02138 0.02270 0.53441 D10 -3.02436 0.00132 0.00000 0.06282 0.06563 -2.95873 D11 -1.08959 0.00065 0.00000 0.03865 0.03960 -1.04998 D12 -1.50009 0.00028 0.00000 0.04999 0.05178 -1.44831 D13 2.95451 0.00063 0.00000 0.02589 0.02306 2.97756 D14 -0.58339 0.00068 0.00000 -0.00579 -0.00780 -0.59119 D15 1.02292 0.00075 0.00000 0.03356 0.03286 1.05578 D16 1.46526 0.00074 0.00000 0.04791 0.04739 1.51265 D17 0.05115 0.00007 0.00000 -0.02454 -0.02603 0.02511 D18 2.79643 0.00012 0.00000 -0.05622 -0.05689 2.73955 D19 -1.88044 0.00020 0.00000 -0.01687 -0.01623 -1.89667 D20 -1.43810 0.00019 0.00000 -0.00252 -0.00170 -1.43981 D21 2.91379 0.00208 0.00000 0.11379 0.11231 3.02610 D22 1.02730 -0.00128 0.00000 0.07331 0.07250 1.09980 D23 -2.71766 0.00016 0.00000 0.07293 0.07363 -2.64403 D24 -0.76014 -0.00298 0.00000 0.05706 0.05662 -0.70352 D25 -3.03801 0.00019 0.00000 -0.03248 -0.03437 -3.07238 D26 0.13797 -0.00026 0.00000 -0.04207 -0.04358 0.09439 D27 1.92430 -0.00023 0.00000 0.05533 0.05370 1.97801 D28 2.31438 -0.00026 0.00000 0.07017 0.06797 2.38234 D29 1.65246 0.00069 0.00000 0.10625 0.10657 1.75903 D30 -2.75739 0.00010 0.00000 0.05295 0.05287 -2.70452 D31 -0.06527 0.00079 0.00000 0.06782 0.06754 0.00227 D32 -1.17882 -0.00074 0.00000 0.04458 0.04339 -1.13543 D33 -0.78875 -0.00077 0.00000 0.05942 0.05766 -0.73109 D34 -1.45066 0.00018 0.00000 0.09550 0.09626 -1.35441 D35 0.42268 -0.00040 0.00000 0.04219 0.04255 0.46523 D36 3.11480 0.00029 0.00000 0.05707 0.05722 -3.11117 D37 2.99099 0.00069 0.00000 0.02806 0.02964 3.02062 D38 -0.15457 -0.00006 0.00000 0.00636 0.00765 -0.14692 D39 -1.77508 0.00018 0.00000 0.01825 0.01920 -1.75588 D40 -1.44045 0.00183 0.00000 0.07103 0.06785 -1.37259 D41 -2.14907 -0.00034 0.00000 0.02461 0.02951 -2.11957 D42 0.10957 0.00078 0.00000 0.03860 0.03868 0.14825 D43 2.86407 0.00066 0.00000 -0.00482 -0.00428 2.85979 D44 1.36209 -0.00065 0.00000 -0.00598 -0.00540 1.35669 D45 1.69673 0.00099 0.00000 0.04680 0.04325 1.73997 D46 0.98810 -0.00118 0.00000 0.00038 0.00490 0.99300 D47 -3.03644 -0.00005 0.00000 0.01438 0.01408 -3.02237 D48 -0.28194 -0.00017 0.00000 -0.02905 -0.02888 -0.31083 D49 -0.14537 0.00102 0.00000 -0.08700 -0.08670 -0.23207 D50 -0.55062 0.00077 0.00000 -0.06664 -0.06488 -0.61550 D51 -0.16383 -0.00011 0.00000 -0.14697 -0.14747 -0.31130 D52 -1.81713 -0.00055 0.00000 -0.10908 -0.10847 -1.92561 D53 1.74330 -0.00036 0.00000 -0.06396 -0.06347 1.67983 D54 -0.24204 0.00109 0.00000 -0.14403 -0.14259 -0.38463 D55 -0.64729 0.00083 0.00000 -0.12367 -0.12077 -0.76805 D56 -0.26050 -0.00005 0.00000 -0.20399 -0.20336 -0.46386 D57 -1.91380 -0.00049 0.00000 -0.16610 -0.16436 -2.07817 D58 1.64663 -0.00030 0.00000 -0.12099 -0.11936 1.52727 D59 0.30117 0.00148 0.00000 -0.06999 -0.07177 0.22941 D60 -0.10407 0.00122 0.00000 -0.04962 -0.04994 -0.15402 D61 0.28271 0.00034 0.00000 -0.12995 -0.13253 0.15018 D62 -1.37059 -0.00010 0.00000 -0.09206 -0.09354 -1.46413 D63 2.18984 0.00009 0.00000 -0.04695 -0.04853 2.14131 D64 1.64487 0.00068 0.00000 -0.04237 -0.04264 1.60223 D65 1.23962 0.00043 0.00000 -0.02201 -0.02081 1.21881 D66 1.62641 -0.00046 0.00000 -0.10234 -0.10341 1.52301 D67 -0.02689 -0.00089 0.00000 -0.06445 -0.06441 -0.09130 D68 -2.74964 -0.00070 0.00000 -0.01933 -0.01941 -2.76905 D69 -1.98460 0.00170 0.00000 -0.02650 -0.02681 -2.01141 D70 -2.38985 0.00145 0.00000 -0.00613 -0.00499 -2.39483 D71 -2.00306 0.00056 0.00000 -0.08646 -0.08758 -2.09063 D72 2.62682 0.00013 0.00000 -0.04857 -0.04858 2.57824 D73 -0.09593 0.00031 0.00000 -0.00345 -0.00358 -0.09951 Item Value Threshold Converged? Maximum Force 0.005812 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.269160 0.001800 NO RMS Displacement 0.067136 0.001200 NO Predicted change in Energy=-2.206146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351356 2.678802 0.574911 2 1 0 -0.554200 3.137595 1.523978 3 6 0 0.172057 1.380916 0.561698 4 1 0 0.373247 0.901814 1.502143 5 6 0 -0.354644 3.466691 -0.548105 6 1 0 -0.431791 3.007965 -1.525180 7 1 0 -0.601091 4.523633 -0.517310 8 6 0 0.627496 0.809253 -0.595198 9 1 0 1.158785 -0.122625 -0.539998 10 1 0 0.184496 1.007520 -1.543405 11 6 0 2.208794 2.056134 -2.615091 12 6 0 1.634377 4.232980 -2.172495 13 8 0 1.760101 3.263121 -3.163561 14 8 0 1.383996 5.372479 -2.411233 15 8 0 2.454827 1.104663 -3.287653 16 6 0 2.253365 2.243933 -1.137181 17 1 0 2.906865 1.655734 -0.540207 18 6 0 1.835874 3.522606 -0.884652 19 1 0 2.043944 4.086954 0.003333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 C 1.399515 2.130576 0.000000 4 H 2.131313 2.420610 1.074455 0.000000 5 C 1.371840 2.107524 2.420648 3.363323 0.000000 6 H 2.127251 3.054366 2.714218 3.774737 1.082154 7 H 2.158406 2.467825 3.411552 4.259707 1.085731 8 C 2.412989 3.362809 1.368441 2.114722 2.833512 9 H 3.372171 4.221771 2.109029 2.415964 3.895346 10 H 2.750924 3.806801 2.137999 3.053222 2.707179 11 C 4.137414 5.092700 3.833563 4.653311 3.582362 12 C 3.729188 4.433244 4.212892 5.117624 2.679934 13 O 4.333111 5.229223 4.465662 5.409984 3.369599 14 O 4.380000 4.923129 5.122469 6.026855 3.182160 15 O 5.027124 6.028171 4.483844 5.226497 4.580112 16 C 3.147212 3.970242 2.821849 3.507444 2.940044 17 H 3.592515 4.293686 2.961232 3.340480 3.730559 18 C 2.761577 3.414994 3.073606 3.834661 2.216926 19 H 2.836733 3.156579 3.337420 3.896508 2.538116 6 7 8 9 10 6 H 0.000000 7 H 1.828036 0.000000 8 C 2.611759 3.913069 0.000000 9 H 3.647068 4.968440 1.074110 0.000000 10 H 2.093304 3.746074 1.065202 1.798136 0.000000 11 C 3.011076 4.287738 2.852224 3.186772 2.519104 12 C 2.487715 2.796683 3.901740 4.675738 3.591866 13 O 2.748416 3.763876 3.728371 4.325267 3.192988 14 O 3.110161 2.871943 4.969236 5.809338 4.609207 15 O 3.880906 5.357499 3.267372 3.276517 2.864654 16 C 2.818572 3.705293 2.235062 2.674945 2.444167 17 H 3.734343 4.531129 2.432093 2.493661 2.972857 18 C 2.411936 2.660037 2.984334 3.723566 3.080043 19 H 3.103197 2.730928 3.620482 4.335812 3.915720 11 12 13 14 15 11 C 0.000000 12 C 2.294451 0.000000 13 O 1.399630 1.392352 0.000000 14 O 3.423448 1.190859 2.270869 0.000000 15 O 1.190869 3.420977 2.270900 4.486541 0.000000 16 C 1.490460 2.326226 2.321264 3.488096 2.441936 17 H 2.225481 3.305417 3.283405 4.431034 2.838393 18 C 2.298702 1.484510 2.294886 2.440630 3.464674 19 H 3.317763 2.218850 3.284583 2.813936 4.460210 16 17 18 19 16 C 0.000000 17 H 1.062741 0.000000 18 C 1.368603 2.179650 0.000000 19 H 2.177466 2.636456 1.072520 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342878 -0.971000 -0.167669 2 1 0 3.010806 -1.687743 0.271101 3 6 0 2.587736 0.389047 0.053598 4 1 0 3.421091 0.663618 0.673746 5 6 0 1.151507 -1.414912 -0.682958 6 1 0 0.594338 -0.786077 -1.365003 7 1 0 0.882583 -2.466563 -0.705765 8 6 0 1.679538 1.344404 -0.313964 9 1 0 1.832638 2.357732 0.007653 10 1 0 1.063838 1.245263 -1.177527 11 6 0 -1.150662 1.237378 0.023228 12 6 0 -1.373274 -1.043496 0.135319 13 8 0 -1.839409 0.121990 -0.467182 14 8 0 -1.885292 -2.105899 -0.029860 15 8 0 -1.429441 2.349273 -0.299481 16 6 0 -0.077240 0.721871 0.919603 17 1 0 0.312427 1.332177 1.697487 18 6 0 -0.175874 -0.643169 0.916178 19 1 0 0.207775 -1.302063 1.670480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587109 1.1304458 0.7364835 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5415894659 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.117820986 A.U. after 16 cycles Convg = 0.3806D-08 -V/T = 2.0023 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 0.001430637 0.002867082 0.001104802 2 1 0.000418506 -0.000205984 0.000613174 3 6 -0.006407599 0.003916271 -0.004812704 4 1 0.000750299 0.000753398 -0.000906895 5 6 0.001129972 -0.000012248 -0.006039788 6 1 -0.000264677 0.004932007 0.006141605 7 1 -0.000116758 -0.010258920 0.001842301 8 6 0.004783230 -0.006316812 0.006912203 9 1 -0.000504218 -0.000285725 -0.001770826 10 1 -0.001727220 0.003408685 -0.002931198 11 6 0.000903014 -0.002037853 -0.001218570 12 6 -0.000245974 -0.001643936 -0.000290865 13 8 -0.000081736 -0.002932594 -0.001551961 14 8 0.000635694 -0.001763691 0.000365769 15 8 -0.000212030 0.002193517 0.000773725 16 6 -0.000484554 -0.002702885 -0.004514966 17 1 0.000474815 -0.000255429 0.000750041 18 6 0.001154792 0.013333260 0.010911582 19 1 -0.001636194 -0.002988143 -0.005377428 ------------------------------------------------------------------- Cartesian Forces: Max 0.013333260 RMS 0.003830242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007618954 RMS 0.001550217 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03092 -0.00226 0.00335 0.00653 0.00786 Eigenvalues --- 0.00991 0.01370 0.01448 0.01695 0.01864 Eigenvalues --- 0.01908 0.02226 0.02647 0.02881 0.03097 Eigenvalues --- 0.03199 0.03458 0.03765 0.04127 0.06048 Eigenvalues --- 0.07130 0.07323 0.08110 0.09430 0.09812 Eigenvalues --- 0.10704 0.11867 0.13651 0.14021 0.14891 Eigenvalues --- 0.17150 0.18870 0.21565 0.24192 0.25894 Eigenvalues --- 0.27028 0.28539 0.29461 0.29498 0.30895 Eigenvalues --- 0.31756 0.32971 0.33984 0.37846 0.39743 Eigenvalues --- 0.40625 0.42516 0.44360 0.55256 0.64039 Eigenvalues --- 0.65646 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 0.39506 0.32491 0.30690 0.25830 0.23102 D5 R15 R10 R17 D18 1 -0.21083 0.20589 0.20116 0.18281 0.18148 RFO step: Lambda0=6.366195109D-06 Lambda=-2.69943699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07195154 RMS(Int)= 0.00364622 Iteration 2 RMS(Cart)= 0.00351686 RMS(Int)= 0.00150500 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00150496 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00150496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00037 0.00000 0.00034 0.00034 2.02893 R2 2.64470 -0.00190 0.00000 -0.00581 -0.00451 2.64019 R3 2.59240 -0.00268 0.00000 -0.00920 -0.00879 2.58361 R4 2.03042 -0.00099 0.00000 -0.00079 -0.00079 2.02964 R5 2.58598 -0.00027 0.00000 -0.00621 -0.00527 2.58071 R6 2.04497 -0.00617 0.00000 -0.01526 -0.01395 2.03103 R7 2.05173 -0.00762 0.00000 -0.01678 -0.01505 2.03668 R8 4.18938 0.00075 0.00000 0.02891 0.02627 4.21565 R9 4.79634 -0.00105 0.00000 -0.04854 -0.04849 4.74786 R10 4.55790 -0.00005 0.00000 0.02556 0.02562 4.58352 R11 5.02674 -0.00128 0.00000 0.03298 0.03325 5.05999 R12 2.02977 -0.00002 0.00000 -0.00664 -0.00448 2.02530 R13 2.01294 0.00272 0.00000 0.00080 0.00340 2.01634 R14 4.22366 -0.00017 0.00000 0.00703 0.00374 4.22740 R15 4.59599 0.00049 0.00000 0.07816 0.07772 4.67371 R16 5.05491 0.00000 0.00000 0.00170 0.00163 5.05655 R17 4.61881 0.00009 0.00000 -0.00402 -0.00386 4.61495 R18 2.64492 -0.00201 0.00000 -0.00430 -0.00424 2.64068 R19 2.25042 -0.00223 0.00000 -0.00101 -0.00101 2.24940 R20 2.81656 -0.00018 0.00000 -0.00374 -0.00401 2.81255 R21 2.63116 0.00234 0.00000 0.00419 0.00452 2.63569 R22 2.25040 -0.00189 0.00000 -0.00105 -0.00105 2.24935 R23 2.80532 -0.00010 0.00000 0.00205 0.00218 2.80750 R24 2.00829 0.00082 0.00000 -0.00008 0.00162 2.00991 R25 2.58629 0.00491 0.00000 0.01020 0.00865 2.59493 R26 2.02677 -0.00563 0.00000 -0.01132 -0.01030 2.01647 A1 2.06618 0.00004 0.00000 -0.00183 -0.00234 2.06383 A2 2.06898 0.00100 0.00000 0.00405 0.00391 2.07289 A3 2.12444 -0.00091 0.00000 0.00159 0.00180 2.12624 A4 2.06609 -0.00119 0.00000 -0.00115 -0.00204 2.06405 A5 2.11749 0.00284 0.00000 -0.00022 0.00079 2.11828 A6 2.08446 -0.00170 0.00000 -0.00119 -0.00170 2.08277 A7 2.08960 0.00240 0.00000 0.00921 0.00982 2.09942 A8 2.13699 -0.00317 0.00000 -0.01783 -0.01817 2.11882 A9 1.70761 0.00004 0.00000 0.01461 0.01156 1.71918 A10 1.53102 0.00078 0.00000 0.04909 0.04812 1.57914 A11 2.00654 0.00013 0.00000 -0.00003 -0.00019 2.00636 A12 1.94672 -0.00045 0.00000 0.00114 -0.00089 1.94583 A13 1.54124 0.00076 0.00000 -0.03074 -0.02966 1.51158 A14 2.07556 0.00291 0.00000 0.02407 0.02254 2.09810 A15 2.13695 -0.00291 0.00000 -0.02173 -0.02018 2.11677 A16 1.75072 -0.00056 0.00000 -0.00848 -0.01198 1.73874 A17 1.71874 0.00033 0.00000 -0.05249 -0.05387 1.66487 A18 1.99648 0.00021 0.00000 0.00250 0.00307 1.99954 A19 1.40729 0.00023 0.00000 0.03704 0.03870 1.44599 A20 1.92316 -0.00005 0.00000 0.01892 0.01570 1.93886 A21 2.13403 -0.00047 0.00000 0.00196 0.00242 2.13644 A22 1.86450 -0.00034 0.00000 -0.00253 -0.00351 1.86099 A23 2.28432 0.00080 0.00000 0.00056 0.00108 2.28540 A24 2.14457 -0.00095 0.00000 -0.00440 -0.00424 2.14034 A25 1.84618 0.00190 0.00000 0.00733 0.00690 1.85308 A26 2.29207 -0.00095 0.00000 -0.00270 -0.00248 2.28959 A27 1.92912 0.00012 0.00000 -0.00105 -0.00111 1.92801 A28 1.70905 -0.00056 0.00000 -0.04552 -0.04560 1.66345 A29 1.91035 -0.00021 0.00000 0.00469 0.00288 1.91324 A30 0.71239 0.00055 0.00000 -0.00045 0.00058 0.71296 A31 1.66861 -0.00135 0.00000 -0.09193 -0.09037 1.57824 A32 1.19883 0.00042 0.00000 0.06962 0.07131 1.27014 A33 2.29236 -0.00019 0.00000 0.02274 0.01669 2.30905 A34 1.31413 -0.00061 0.00000 -0.01686 -0.01437 1.29977 A35 1.91121 0.00097 0.00000 0.06888 0.06714 1.97835 A36 1.81840 -0.00049 0.00000 -0.05355 -0.05345 1.76495 A37 2.10093 -0.00112 0.00000 -0.00491 -0.00550 2.09543 A38 1.86666 0.00206 0.00000 0.01035 0.01052 1.87718 A39 2.21559 -0.00080 0.00000 -0.00852 -0.00791 2.20768 A40 1.58045 0.00062 0.00000 0.02507 0.02504 1.60549 A41 1.88164 -0.00103 0.00000 0.00848 0.00650 1.88814 A42 0.73121 -0.00245 0.00000 -0.01099 -0.01041 0.72079 A43 1.31202 -0.00054 0.00000 -0.01675 -0.01504 1.29698 A44 1.60925 0.00041 0.00000 0.05236 0.05181 1.66106 A45 2.11127 -0.00107 0.00000 -0.05183 -0.05309 2.05818 A46 1.38510 0.00329 0.00000 0.06852 0.06943 1.45453 A47 2.28702 -0.00251 0.00000 0.00994 0.00488 2.29190 A48 1.43577 0.00017 0.00000 -0.06991 -0.06846 1.36730 A49 1.90542 -0.00371 0.00000 -0.01163 -0.01201 1.89341 A50 2.08610 0.00186 0.00000 0.00982 0.00917 2.09526 A51 2.19593 0.00178 0.00000 0.00747 0.00869 2.20462 D1 -0.02533 -0.00035 0.00000 0.00944 0.00940 -0.01593 D2 -2.97971 0.00012 0.00000 0.02519 0.02677 -2.95294 D3 2.88117 0.00045 0.00000 0.02862 0.02703 2.90820 D4 -0.07321 0.00092 0.00000 0.04438 0.04441 -0.02881 D5 -2.84265 0.00074 0.00000 0.01486 0.01443 -2.82821 D6 -0.05260 -0.00136 0.00000 -0.01439 -0.01322 -0.06582 D7 1.85615 -0.00070 0.00000 0.00158 0.00145 1.85760 D8 1.45782 0.00029 0.00000 -0.01811 -0.01713 1.44069 D9 0.53441 0.00006 0.00000 -0.00360 -0.00247 0.53193 D10 -2.95873 -0.00204 0.00000 -0.03284 -0.03013 -2.98886 D11 -1.04998 -0.00137 0.00000 -0.01688 -0.01546 -1.06544 D12 -1.44831 -0.00038 0.00000 -0.03656 -0.03404 -1.48235 D13 2.97756 0.00022 0.00000 0.00807 0.00495 2.98252 D14 -0.59119 0.00091 0.00000 0.02232 0.02108 -0.57010 D15 1.05578 -0.00069 0.00000 0.00478 0.00349 1.05927 D16 1.51265 -0.00048 0.00000 -0.00824 -0.01106 1.50159 D17 0.02511 0.00063 0.00000 0.02399 0.02255 0.04766 D18 2.73955 0.00132 0.00000 0.03823 0.03868 2.77822 D19 -1.89667 -0.00028 0.00000 0.02069 0.02108 -1.87559 D20 -1.43981 -0.00007 0.00000 0.00767 0.00653 -1.43327 D21 3.02610 -0.00262 0.00000 -0.10659 -0.10775 2.91835 D22 1.09980 0.00123 0.00000 -0.10406 -0.10481 0.99499 D23 -2.64403 0.00082 0.00000 -0.10630 -0.10564 -2.74967 D24 -0.70352 0.00279 0.00000 -0.11328 -0.11275 -0.81627 D25 -3.07238 -0.00025 0.00000 0.03713 0.03550 -3.03688 D26 0.09439 -0.00001 0.00000 0.03737 0.03604 0.13043 D27 1.97801 -0.00011 0.00000 -0.06712 -0.06866 1.90935 D28 2.38234 -0.00025 0.00000 -0.07661 -0.07914 2.30321 D29 1.75903 -0.00136 0.00000 -0.12098 -0.12040 1.63863 D30 -2.70452 -0.00042 0.00000 -0.04918 -0.04931 -2.75383 D31 0.00227 -0.00025 0.00000 -0.05731 -0.05687 -0.05460 D32 -1.13543 0.00019 0.00000 -0.06687 -0.06807 -1.20350 D33 -0.73109 0.00005 0.00000 -0.07637 -0.07855 -0.80964 D34 -1.35441 -0.00106 0.00000 -0.12073 -0.11981 -1.47422 D35 0.46523 -0.00012 0.00000 -0.04893 -0.04872 0.41651 D36 -3.11117 0.00005 0.00000 -0.05707 -0.05628 3.11574 D37 3.02062 -0.00019 0.00000 -0.01388 -0.01207 3.00856 D38 -0.14692 -0.00007 0.00000 -0.00567 -0.00427 -0.15119 D39 -1.75588 0.00085 0.00000 -0.05024 -0.04852 -1.80440 D40 -1.37259 -0.00180 0.00000 -0.08802 -0.08886 -1.46145 D41 -2.11957 0.00136 0.00000 -0.06370 -0.06029 -2.17986 D42 0.14825 -0.00050 0.00000 -0.03341 -0.03407 0.11418 D43 2.85979 -0.00030 0.00000 -0.02003 -0.01981 2.83998 D44 1.35669 0.00098 0.00000 -0.04108 -0.03981 1.31688 D45 1.73997 -0.00167 0.00000 -0.07886 -0.08015 1.65983 D46 0.99300 0.00149 0.00000 -0.05454 -0.05158 0.94142 D47 -3.02237 -0.00037 0.00000 -0.02425 -0.02536 -3.04773 D48 -0.31083 -0.00016 0.00000 -0.01087 -0.01110 -0.32193 D49 -0.23207 -0.00083 0.00000 0.12744 0.12727 -0.10480 D50 -0.61550 0.00001 0.00000 0.10148 0.10295 -0.51254 D51 -0.31130 0.00053 0.00000 0.18845 0.18904 -0.12226 D52 -1.92561 0.00024 0.00000 0.10032 0.10117 -1.82443 D53 1.67983 0.00013 0.00000 0.08564 0.08615 1.76598 D54 -0.38463 -0.00070 0.00000 0.19375 0.19432 -0.19031 D55 -0.76805 0.00014 0.00000 0.16779 0.17000 -0.59805 D56 -0.46386 0.00066 0.00000 0.25475 0.25609 -0.20777 D57 -2.07817 0.00037 0.00000 0.16662 0.16823 -1.90994 D58 1.52727 0.00026 0.00000 0.15194 0.15320 1.68047 D59 0.22941 -0.00026 0.00000 0.11207 0.10918 0.33859 D60 -0.15402 0.00058 0.00000 0.08611 0.08487 -0.06915 D61 0.15018 0.00110 0.00000 0.17308 0.17095 0.32113 D62 -1.46413 0.00081 0.00000 0.08494 0.08309 -1.38104 D63 2.14131 0.00070 0.00000 0.07027 0.06807 2.20938 D64 1.60223 -0.00062 0.00000 0.08224 0.08127 1.68350 D65 1.21881 0.00021 0.00000 0.05628 0.05695 1.27576 D66 1.52301 0.00073 0.00000 0.14325 0.14304 1.66604 D67 -0.09130 0.00044 0.00000 0.05511 0.05517 -0.03613 D68 -2.76905 0.00033 0.00000 0.04044 0.04015 -2.72890 D69 -2.01141 -0.00047 0.00000 0.07510 0.07436 -1.93705 D70 -2.39483 0.00037 0.00000 0.04914 0.05004 -2.34479 D71 -2.09063 0.00089 0.00000 0.13610 0.13613 -1.95451 D72 2.57824 0.00060 0.00000 0.04797 0.04826 2.62650 D73 -0.09951 0.00049 0.00000 0.03330 0.03324 -0.06627 Item Value Threshold Converged? Maximum Force 0.007619 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.275418 0.001800 NO RMS Displacement 0.073046 0.001200 NO Predicted change in Energy=-2.123276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327136 2.667311 0.610276 2 1 0 -0.491674 3.085568 1.585334 3 6 0 0.158079 1.359936 0.524824 4 1 0 0.360774 0.832017 1.437935 5 6 0 -0.356833 3.497691 -0.475446 6 1 0 -0.484727 3.094003 -1.463280 7 1 0 -0.599885 4.543014 -0.376409 8 6 0 0.595548 0.840043 -0.659805 9 1 0 1.097145 -0.106842 -0.680736 10 1 0 0.156243 1.129920 -1.587960 11 6 0 2.277292 2.010779 -2.566828 12 6 0 1.605037 4.178705 -2.236403 13 8 0 1.775052 3.163138 -3.177166 14 8 0 1.314918 5.292569 -2.539655 15 8 0 2.600573 1.048674 -3.188709 16 6 0 2.262973 2.264800 -1.100400 17 1 0 2.902199 1.709019 -0.457174 18 6 0 1.831019 3.553929 -0.907573 19 1 0 2.028548 4.165896 -0.056033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073662 0.000000 3 C 1.397127 2.127126 0.000000 4 H 2.127567 2.413894 1.074037 0.000000 5 C 1.367189 2.105906 2.415713 3.358839 0.000000 6 H 2.122860 3.048633 2.715280 3.774719 1.074773 7 H 2.136867 2.446281 3.393923 4.241014 1.077767 8 C 2.409016 3.356349 1.365655 2.110852 2.829153 9 H 3.375087 4.225032 2.118173 2.431557 3.892153 10 H 2.725705 3.783404 2.125268 3.047395 2.665947 11 C 4.160296 5.105173 3.804336 4.593544 3.677417 12 C 3.757816 4.494086 4.202798 5.123404 2.722807 13 O 4.360018 5.274985 4.423897 5.360361 3.457767 14 O 4.417056 5.014993 5.118096 6.052118 3.205822 15 O 5.061990 6.041722 4.455668 5.144849 4.701672 16 C 3.130030 3.933815 2.809040 3.480571 2.962088 17 H 3.533606 4.193459 2.935366 3.289287 3.717656 18 C 2.783450 3.439310 3.108713 3.882246 2.230827 19 H 2.870361 3.195734 3.421909 4.015988 2.512458 6 7 8 9 10 6 H 0.000000 7 H 1.814988 0.000000 8 C 2.625434 3.901456 0.000000 9 H 3.655148 4.959202 1.071741 0.000000 10 H 2.069786 3.699837 1.066999 1.799425 0.000000 11 C 3.165429 4.414555 2.799218 3.071548 2.496586 12 C 2.478187 2.907572 3.827713 4.587370 3.437233 13 O 2.837038 3.922833 3.622859 4.169471 3.046325 14 O 3.038255 2.984616 4.886339 5.714598 4.424466 15 O 4.084060 5.510205 3.234038 3.144111 2.922968 16 C 2.892942 3.729661 2.237043 2.675810 2.442126 17 H 3.794957 4.505845 2.473220 2.570126 3.025608 18 C 2.425494 2.677632 2.992149 3.740491 3.023842 19 H 3.073410 2.674607 3.671420 4.417471 3.881942 11 12 13 14 15 11 C 0.000000 12 C 2.293689 0.000000 13 O 1.397387 1.394747 0.000000 14 O 3.420095 1.190304 2.269938 0.000000 15 O 1.190332 3.419805 2.269928 4.481609 0.000000 16 C 1.488336 2.320865 2.314743 3.483912 2.440076 17 H 2.220858 3.308721 3.283791 4.438245 2.826361 18 C 2.309459 1.485664 2.303672 2.439860 3.474492 19 H 3.318206 2.221157 3.288048 2.819049 4.456224 16 17 18 19 16 C 0.000000 17 H 1.063599 0.000000 18 C 1.373179 2.180362 0.000000 19 H 2.181701 2.638261 1.067072 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419947 -0.838562 -0.095431 2 1 0 3.145420 -1.450110 0.407010 3 6 0 2.542589 0.549611 0.004053 4 1 0 3.348745 0.948136 0.591289 5 6 0 1.289260 -1.428998 -0.587505 6 1 0 0.694158 -0.927026 -1.328460 7 1 0 1.143765 -2.495538 -0.533600 8 6 0 1.546920 1.383326 -0.418530 9 1 0 1.593907 2.432112 -0.202959 10 1 0 0.925121 1.128230 -1.247251 11 6 0 -1.206217 1.195527 0.051137 12 6 0 -1.324044 -1.094616 0.099890 13 8 0 -1.827142 0.065763 -0.488100 14 8 0 -1.791444 -2.170679 -0.101227 15 8 0 -1.547479 2.302649 -0.222198 16 6 0 -0.107039 0.701319 0.924469 17 1 0 0.274780 1.319171 1.701461 18 6 0 -0.164019 -0.670677 0.925611 19 1 0 0.218242 -1.318416 1.682547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5536770 1.1329871 0.7347518 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.3907749491 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119491680 A.U. after 15 cycles Convg = 0.8229D-08 -V/T = 2.0022 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 -0.000852339 0.002233510 0.001818674 2 1 0.000242154 -0.000036898 0.000261869 3 6 -0.001865951 0.001148653 -0.001073668 4 1 0.000474014 0.000256707 -0.000453620 5 6 -0.000608909 0.000700479 -0.002281009 6 1 0.000166069 0.001720701 0.001985497 7 1 0.000187697 -0.003921690 0.000328880 8 6 0.001998337 -0.003392884 0.002657424 9 1 0.000243795 -0.001263783 -0.000560953 10 1 -0.000883659 0.002063113 -0.002256625 11 6 -0.000382630 -0.000765224 -0.000527498 12 6 0.000373642 -0.000629512 -0.000383659 13 8 0.000037538 -0.001085634 -0.000376282 14 8 0.000071607 -0.000884545 0.000372346 15 8 -0.000028669 0.001112990 0.000331262 16 6 0.001400830 0.001222692 -0.001954366 17 1 -0.000604640 -0.000554472 0.000659840 18 6 0.000386669 0.003300172 0.003614365 19 1 -0.000355556 -0.001224376 -0.002162479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921690 RMS 0.001468196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003169280 RMS 0.000610634 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02796 0.00122 0.00295 0.00642 0.00793 Eigenvalues --- 0.00967 0.01355 0.01429 0.01679 0.01866 Eigenvalues --- 0.01931 0.02241 0.02605 0.02897 0.03077 Eigenvalues --- 0.03198 0.03447 0.03746 0.04070 0.06461 Eigenvalues --- 0.07005 0.07600 0.08327 0.09490 0.09816 Eigenvalues --- 0.10341 0.12000 0.13749 0.13994 0.14944 Eigenvalues --- 0.17380 0.18885 0.21600 0.24268 0.25938 Eigenvalues --- 0.27640 0.28555 0.29318 0.29774 0.30661 Eigenvalues --- 0.31933 0.33157 0.33981 0.37975 0.39771 Eigenvalues --- 0.40637 0.42566 0.44352 0.55375 0.64042 Eigenvalues --- 0.65692 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 0.40598 0.32043 0.31709 0.26779 0.21887 D5 R10 R15 R17 D18 1 -0.21524 0.20882 0.19482 0.18628 0.17263 RFO step: Lambda0=1.039997456D-05 Lambda=-4.93611851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03080720 RMS(Int)= 0.00055615 Iteration 2 RMS(Cart)= 0.00054603 RMS(Int)= 0.00028046 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00028046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02893 0.00019 0.00000 -0.00006 -0.00006 2.02887 R2 2.64019 0.00080 0.00000 0.00201 0.00221 2.64239 R3 2.58361 -0.00021 0.00000 0.00212 0.00224 2.58585 R4 2.02964 -0.00042 0.00000 -0.00079 -0.00079 2.02884 R5 2.58071 0.00102 0.00000 0.00358 0.00367 2.58438 R6 2.03103 -0.00178 0.00000 -0.00788 -0.00746 2.02356 R7 2.03668 -0.00317 0.00000 -0.01172 -0.01134 2.02535 R8 4.21565 0.00079 0.00000 0.00579 0.00521 4.22086 R9 4.74786 -0.00031 0.00000 -0.02046 -0.02048 4.72738 R10 4.58352 0.00001 0.00000 0.00159 0.00161 4.58513 R11 5.05999 -0.00036 0.00000 0.00875 0.00874 5.06873 R12 2.02530 0.00077 0.00000 0.00269 0.00302 2.02832 R13 2.01634 0.00210 0.00000 0.00941 0.00982 2.02616 R14 4.22740 0.00012 0.00000 -0.01679 -0.01730 4.21010 R15 4.67371 -0.00003 0.00000 0.00196 0.00200 4.67571 R16 5.05655 0.00055 0.00000 -0.00433 -0.00436 5.05219 R17 4.61495 0.00015 0.00000 -0.02320 -0.02322 4.59173 R18 2.64068 -0.00106 0.00000 -0.00453 -0.00452 2.63615 R19 2.24940 -0.00108 0.00000 -0.00131 -0.00131 2.24809 R20 2.81255 0.00003 0.00000 -0.00144 -0.00146 2.81109 R21 2.63569 0.00043 0.00000 0.00083 0.00086 2.63655 R22 2.24935 -0.00094 0.00000 -0.00122 -0.00122 2.24813 R23 2.80750 -0.00009 0.00000 0.00075 0.00076 2.80826 R24 2.00991 0.00042 0.00000 0.00102 0.00126 2.01117 R25 2.59493 0.00084 0.00000 0.00219 0.00197 2.59690 R26 2.01647 -0.00210 0.00000 -0.00722 -0.00696 2.00951 A1 2.06383 0.00032 0.00000 -0.00091 -0.00105 2.06279 A2 2.07289 0.00072 0.00000 0.00244 0.00237 2.07525 A3 2.12624 -0.00105 0.00000 -0.00184 -0.00168 2.12455 A4 2.06405 -0.00033 0.00000 -0.00050 -0.00065 2.06340 A5 2.11828 0.00119 0.00000 0.00515 0.00529 2.12358 A6 2.08277 -0.00090 0.00000 -0.00597 -0.00604 2.07673 A7 2.09942 0.00107 0.00000 0.00890 0.00908 2.10850 A8 2.11882 -0.00125 0.00000 -0.01165 -0.01187 2.10696 A9 1.71918 0.00014 0.00000 0.00869 0.00809 1.72726 A10 1.57914 0.00021 0.00000 0.02669 0.02639 1.60553 A11 2.00636 0.00003 0.00000 -0.00212 -0.00207 2.00428 A12 1.94583 -0.00053 0.00000 -0.00539 -0.00594 1.93989 A13 1.51158 0.00040 0.00000 -0.01247 -0.01210 1.49948 A14 2.09810 0.00120 0.00000 0.01140 0.01113 2.10924 A15 2.11677 -0.00116 0.00000 -0.01612 -0.01584 2.10093 A16 1.73874 -0.00025 0.00000 -0.00234 -0.00291 1.73583 A17 1.66487 0.00002 0.00000 -0.01888 -0.01917 1.64570 A18 1.99954 0.00016 0.00000 0.00514 0.00520 2.00475 A19 1.44599 0.00008 0.00000 0.02047 0.02074 1.46674 A20 1.93886 -0.00022 0.00000 0.00432 0.00368 1.94254 A21 2.13644 -0.00031 0.00000 0.00054 0.00059 2.13704 A22 1.86099 0.00004 0.00000 -0.00068 -0.00080 1.86019 A23 2.28540 0.00026 0.00000 0.00019 0.00025 2.28565 A24 2.14034 -0.00027 0.00000 -0.00156 -0.00153 2.13880 A25 1.85308 0.00083 0.00000 0.00344 0.00337 1.85645 A26 2.28959 -0.00056 0.00000 -0.00196 -0.00193 2.28766 A27 1.92801 -0.00024 0.00000 -0.00040 -0.00039 1.92762 A28 1.66345 -0.00024 0.00000 -0.01721 -0.01731 1.64614 A29 1.91324 0.00007 0.00000 0.00191 0.00164 1.91488 A30 0.71296 0.00051 0.00000 0.00516 0.00533 0.71830 A31 1.57824 -0.00056 0.00000 -0.03551 -0.03530 1.54294 A32 1.27014 -0.00010 0.00000 0.02303 0.02335 1.29349 A33 2.30905 0.00020 0.00000 0.00661 0.00567 2.31472 A34 1.29977 -0.00038 0.00000 -0.00550 -0.00506 1.29471 A35 1.97835 0.00038 0.00000 0.02408 0.02375 2.00210 A36 1.76495 -0.00024 0.00000 -0.02341 -0.02345 1.74150 A37 2.09543 -0.00022 0.00000 0.00194 0.00180 2.09723 A38 1.87718 0.00063 0.00000 0.00379 0.00383 1.88100 A39 2.20768 -0.00026 0.00000 -0.00381 -0.00367 2.20401 A40 1.60549 0.00019 0.00000 0.01222 0.01222 1.61771 A41 1.88814 0.00002 0.00000 0.00552 0.00519 1.89333 A42 0.72079 -0.00089 0.00000 -0.00523 -0.00506 0.71573 A43 1.29698 -0.00006 0.00000 -0.00629 -0.00583 1.29115 A44 1.66106 0.00035 0.00000 0.02745 0.02741 1.68848 A45 2.05818 -0.00056 0.00000 -0.02071 -0.02115 2.03703 A46 1.45453 0.00101 0.00000 0.03291 0.03304 1.48757 A47 2.29190 -0.00065 0.00000 0.00265 0.00164 2.29354 A48 1.36730 0.00006 0.00000 -0.02693 -0.02652 1.34078 A49 1.89341 -0.00126 0.00000 -0.00547 -0.00552 1.88789 A50 2.09526 0.00061 0.00000 0.00049 0.00035 2.09562 A51 2.20462 0.00060 0.00000 0.00360 0.00382 2.20844 D1 -0.01593 0.00000 0.00000 0.00282 0.00281 -0.01312 D2 -2.95294 0.00028 0.00000 0.01091 0.01120 -2.94174 D3 2.90820 0.00005 0.00000 0.00149 0.00118 2.90938 D4 -0.02881 0.00033 0.00000 0.00959 0.00957 -0.01923 D5 -2.82821 0.00007 0.00000 0.01359 0.01352 -2.81469 D6 -0.06582 -0.00038 0.00000 -0.00195 -0.00168 -0.06750 D7 1.85760 -0.00019 0.00000 0.00732 0.00723 1.86483 D8 1.44069 0.00026 0.00000 0.00010 0.00028 1.44097 D9 0.53193 0.00006 0.00000 0.01533 0.01557 0.54750 D10 -2.98886 -0.00038 0.00000 -0.00022 0.00037 -2.98849 D11 -1.06544 -0.00020 0.00000 0.00905 0.00928 -1.05616 D12 -1.48235 0.00025 0.00000 0.00184 0.00233 -1.48002 D13 2.98252 -0.00003 0.00000 0.01072 0.01024 2.99275 D14 -0.57010 0.00058 0.00000 0.01316 0.01286 -0.55725 D15 1.05927 -0.00033 0.00000 0.00075 0.00051 1.05978 D16 1.50159 -0.00019 0.00000 -0.00259 -0.00305 1.49854 D17 0.04766 0.00018 0.00000 0.01825 0.01806 0.06572 D18 2.77822 0.00079 0.00000 0.02069 0.02068 2.79890 D19 -1.87559 -0.00012 0.00000 0.00828 0.00833 -1.86726 D20 -1.43327 0.00002 0.00000 0.00495 0.00477 -1.42850 D21 2.91835 -0.00046 0.00000 -0.04781 -0.04790 2.87046 D22 0.99499 0.00081 0.00000 -0.04729 -0.04736 0.94763 D23 -2.74967 0.00038 0.00000 -0.03764 -0.03741 -2.78708 D24 -0.81627 0.00098 0.00000 -0.04024 -0.04005 -0.85632 D25 -3.03688 -0.00001 0.00000 0.00845 0.00816 -3.02872 D26 0.13043 0.00001 0.00000 0.00660 0.00638 0.13681 D27 1.90935 0.00007 0.00000 -0.02068 -0.02094 1.88841 D28 2.30321 0.00011 0.00000 -0.02472 -0.02514 2.27807 D29 1.63863 -0.00057 0.00000 -0.04472 -0.04468 1.59395 D30 -2.75383 -0.00030 0.00000 -0.01984 -0.01992 -2.77375 D31 -0.05460 -0.00005 0.00000 -0.01705 -0.01698 -0.07158 D32 -1.20350 0.00010 0.00000 -0.02276 -0.02293 -1.22643 D33 -0.80964 0.00014 0.00000 -0.02679 -0.02713 -0.83677 D34 -1.47422 -0.00054 0.00000 -0.04679 -0.04668 -1.52089 D35 0.41651 -0.00027 0.00000 -0.02191 -0.02192 0.39459 D36 3.11574 -0.00002 0.00000 -0.01913 -0.01898 3.09676 D37 3.00856 -0.00005 0.00000 0.00917 0.00948 3.01804 D38 -0.15119 -0.00009 0.00000 0.00499 0.00524 -0.14594 D39 -1.80440 0.00010 0.00000 -0.02592 -0.02564 -1.83004 D40 -1.46145 -0.00072 0.00000 -0.04577 -0.04602 -1.50747 D41 -2.17986 0.00052 0.00000 -0.02974 -0.02910 -2.20896 D42 0.11418 -0.00001 0.00000 -0.01640 -0.01652 0.09766 D43 2.83998 -0.00002 0.00000 -0.01860 -0.01855 2.82142 D44 1.31688 0.00006 0.00000 -0.03058 -0.03036 1.28652 D45 1.65983 -0.00076 0.00000 -0.05043 -0.05074 1.60909 D46 0.94142 0.00048 0.00000 -0.03440 -0.03382 0.90760 D47 -3.04773 -0.00005 0.00000 -0.02106 -0.02125 -3.06897 D48 -0.32193 -0.00005 0.00000 -0.02326 -0.02328 -0.34521 D49 -0.10480 -0.00025 0.00000 0.05115 0.05120 -0.05360 D50 -0.51254 0.00005 0.00000 0.03957 0.04000 -0.47254 D51 -0.12226 -0.00004 0.00000 0.07980 0.07988 -0.04238 D52 -1.82443 0.00001 0.00000 0.03740 0.03762 -1.78682 D53 1.76598 0.00006 0.00000 0.04093 0.04110 1.80708 D54 -0.19031 -0.00018 0.00000 0.07871 0.07876 -0.11155 D55 -0.59805 0.00013 0.00000 0.06714 0.06756 -0.53049 D56 -0.20777 0.00003 0.00000 0.10737 0.10744 -0.10033 D57 -1.90994 0.00009 0.00000 0.06496 0.06517 -1.84477 D58 1.68047 0.00014 0.00000 0.06850 0.06866 1.74913 D59 0.33859 0.00016 0.00000 0.04588 0.04543 0.38402 D60 -0.06915 0.00047 0.00000 0.03430 0.03422 -0.03493 D61 0.32113 0.00037 0.00000 0.07453 0.07410 0.39524 D62 -1.38104 0.00042 0.00000 0.03213 0.03184 -1.34920 D63 2.20938 0.00047 0.00000 0.03567 0.03532 2.24470 D64 1.68350 -0.00023 0.00000 0.03402 0.03387 1.71737 D65 1.27576 0.00008 0.00000 0.02244 0.02266 1.29842 D66 1.66604 -0.00002 0.00000 0.06267 0.06254 1.72858 D67 -0.03613 0.00003 0.00000 0.02027 0.02028 -0.01585 D68 -2.72890 0.00008 0.00000 0.02380 0.02376 -2.70514 D69 -1.93705 0.00007 0.00000 0.03912 0.03902 -1.89803 D70 -2.34479 0.00038 0.00000 0.02755 0.02781 -2.31698 D71 -1.95451 0.00028 0.00000 0.06777 0.06769 -1.88682 D72 2.62650 0.00034 0.00000 0.02537 0.02543 2.65193 D73 -0.06627 0.00039 0.00000 0.02891 0.02892 -0.03735 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.121088 0.001800 NO RMS Displacement 0.030801 0.001200 NO Predicted change in Energy=-2.707930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323980 2.662667 0.624684 2 1 0 -0.477489 3.060612 1.609955 3 6 0 0.154113 1.353832 0.508035 4 1 0 0.359266 0.806088 1.408338 5 6 0 -0.356259 3.515033 -0.445304 6 1 0 -0.506212 3.143313 -1.438280 7 1 0 -0.592442 4.551962 -0.312332 8 6 0 0.592729 0.853389 -0.686743 9 1 0 1.081439 -0.100880 -0.737647 10 1 0 0.154050 1.184895 -1.607218 11 6 0 2.302026 1.991250 -2.546538 12 6 0 1.593403 4.152119 -2.262317 13 8 0 1.786589 3.121003 -3.182137 14 8 0 1.278557 5.251527 -2.590138 15 8 0 2.652912 1.025767 -3.146504 16 6 0 2.264038 2.271393 -1.086085 17 1 0 2.892062 1.727682 -0.420786 18 6 0 1.826211 3.563107 -0.917971 19 1 0 2.024131 4.195412 -0.086220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073632 0.000000 3 C 1.398295 2.127498 0.000000 4 H 2.127868 2.413231 1.073618 0.000000 5 C 1.368372 2.108384 2.416635 3.359515 0.000000 6 H 2.126041 3.049492 2.725145 3.783504 1.070823 7 H 2.125913 2.435678 3.385023 4.230605 1.071768 8 C 2.415301 3.360360 1.367597 2.108579 2.836056 9 H 3.386494 4.235154 2.127873 2.439134 3.902213 10 H 2.719137 3.777216 2.121988 3.046175 2.653300 11 C 4.171732 5.113284 3.788172 4.562890 3.715316 12 C 3.772214 4.524872 4.192471 5.117882 2.740182 13 O 4.376809 5.300363 4.405138 5.335592 3.498187 14 O 4.427798 5.052186 5.104417 6.049366 3.207546 15 O 5.075745 6.046810 4.439288 5.104474 4.748477 16 C 3.126925 3.925235 2.799093 3.463729 2.970387 17 H 3.508579 4.153852 2.915276 3.257313 3.707669 18 C 2.795334 3.456869 3.116135 3.894200 2.233584 19 H 2.892804 3.228449 3.453214 4.061157 2.501622 6 7 8 9 10 6 H 0.000000 7 H 1.805404 0.000000 8 C 2.648817 3.901827 0.000000 9 H 3.679173 4.963034 1.073340 0.000000 10 H 2.073617 3.683900 1.072198 1.808154 0.000000 11 C 3.231360 4.463951 2.770426 3.023066 2.479180 12 C 2.470852 2.956388 3.790171 4.546947 3.362337 13 O 2.880707 3.992895 3.576922 4.105277 2.982293 14 O 2.992782 3.029592 4.841166 5.667349 4.332222 15 O 4.169184 5.567666 3.213175 3.088925 2.939224 16 C 2.925504 3.736197 2.227888 2.673505 2.429837 17 H 3.819368 4.486656 2.474278 2.592758 3.032976 18 C 2.426344 2.682259 2.986221 3.743261 2.987821 19 H 3.055751 2.650417 3.684923 4.446476 3.856664 11 12 13 14 15 11 C 0.000000 12 C 2.291785 0.000000 13 O 1.394993 1.395203 0.000000 14 O 3.417425 1.189661 2.268852 0.000000 15 O 1.189638 3.417370 2.267554 4.478330 0.000000 16 C 1.487563 2.317413 2.311543 3.480596 2.438879 17 H 2.221807 3.309931 3.284581 4.441505 2.824785 18 C 2.312869 1.486069 2.307266 2.438612 3.476764 19 H 3.314923 2.218738 3.285648 2.817954 4.450545 16 17 18 19 16 C 0.000000 17 H 1.064264 0.000000 18 C 1.374220 2.179912 0.000000 19 H 2.181544 2.637220 1.063387 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455669 -0.771244 -0.074230 2 1 0 3.208778 -1.330916 0.447573 3 6 0 2.513963 0.624786 -0.020091 4 1 0 3.301933 1.078300 0.550947 5 6 0 1.351103 -1.427645 -0.544884 6 1 0 0.737800 -0.992356 -1.307147 7 1 0 1.265327 -2.491857 -0.451170 8 6 0 1.478040 1.404165 -0.455698 9 1 0 1.477017 2.463884 -0.285246 10 1 0 0.857505 1.077409 -1.266732 11 6 0 -1.233687 1.171321 0.061587 12 6 0 -1.296896 -1.119430 0.088910 13 8 0 -1.826222 0.034820 -0.489114 14 8 0 -1.733585 -2.203807 -0.131821 15 8 0 -1.604624 2.272225 -0.194643 16 6 0 -0.120053 0.693671 0.924440 17 1 0 0.262489 1.316948 1.697644 18 6 0 -0.152061 -0.680171 0.928437 19 1 0 0.228127 -1.320030 1.687929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5524986 1.1355344 0.7349512 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5334562035 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. DSYEVD returned Info= 6843 IAlg= 4 N= 115 NDim= 115 NE2= 2333983 trying DSYEV. 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=23107202. SCF Done: E(RHF) = -529.119744231 A.U. after 13 cycles Convg = 0.4945D-08 -V/T = 2.0022 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 0.000724539 -0.000163282 -0.000702744 2 1 0.000178787 0.000055556 0.000064596 3 6 -0.000520466 0.000334679 -0.000518065 4 1 -0.000096979 0.000077195 0.000191643 5 6 -0.000103282 -0.001751728 0.001280822 6 1 -0.000079734 -0.000336253 -0.000149442 7 1 -0.000327054 0.000892216 0.000031457 8 6 -0.001352834 0.000736326 -0.000458435 9 1 -0.000220489 0.000297589 -0.000031153 10 1 0.000561733 -0.000481124 0.000532191 11 6 0.000140399 -0.000153877 0.000101291 12 6 0.000030417 -0.000603588 0.000134854 13 8 -0.000366756 -0.000034719 -0.000308120 14 8 0.000055022 0.000440144 -0.000150566 15 8 0.000355184 -0.000389470 -0.000249273 16 6 0.001780957 0.000559968 0.000022643 17 1 -0.000399319 -0.000229515 -0.000126586 18 6 -0.000522375 0.000581407 -0.000005827 19 1 0.000162250 0.000168476 0.000340715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780957 RMS 0.000543339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001124085 RMS 0.000230844 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02115 -0.00068 0.00346 0.00520 0.00795 Eigenvalues --- 0.00917 0.01346 0.01416 0.01643 0.01870 Eigenvalues --- 0.01912 0.02263 0.02540 0.02909 0.03071 Eigenvalues --- 0.03197 0.03451 0.03706 0.04069 0.06620 Eigenvalues --- 0.06922 0.07721 0.08469 0.09380 0.09987 Eigenvalues --- 0.10212 0.12049 0.13727 0.13985 0.14949 Eigenvalues --- 0.17379 0.18887 0.21608 0.24281 0.25949 Eigenvalues --- 0.27792 0.28550 0.29289 0.29931 0.30575 Eigenvalues --- 0.31917 0.33187 0.33981 0.38036 0.39784 Eigenvalues --- 0.40642 0.42618 0.44363 0.55399 0.64042 Eigenvalues --- 0.65700 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 D5 1 0.41265 0.32633 0.31685 0.30543 -0.22603 R16 R10 R17 D9 D18 1 0.22181 0.18656 0.18066 -0.16916 0.16757 RFO step: Lambda0=1.377734398D-05 Lambda=-9.90697018D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.06509872 RMS(Int)= 0.00242643 Iteration 2 RMS(Cart)= 0.00295222 RMS(Int)= 0.00095856 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00095856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00005 0.00000 -0.00002 -0.00002 2.02885 R2 2.64239 -0.00102 0.00000 -0.00385 -0.00166 2.64074 R3 2.58585 -0.00112 0.00000 -0.00472 -0.00365 2.58220 R4 2.02884 0.00010 0.00000 0.00066 0.00066 2.02951 R5 2.58438 -0.00029 0.00000 0.00286 0.00404 2.58842 R6 2.02356 0.00027 0.00000 0.01641 0.01533 2.03890 R7 2.02535 0.00082 0.00000 0.02284 0.02360 2.04895 R8 4.22086 0.00009 0.00000 -0.10977 -0.11104 4.10982 R9 4.72738 0.00014 0.00000 -0.10295 -0.10195 4.62543 R10 4.58513 0.00015 0.00000 -0.06584 -0.06512 4.52000 R11 5.06873 0.00014 0.00000 -0.11346 -0.11379 4.95495 R12 2.02832 -0.00015 0.00000 -0.00579 -0.00439 2.02392 R13 2.02616 -0.00077 0.00000 -0.01571 -0.01624 2.00993 R14 4.21010 0.00023 0.00000 0.06140 0.05946 4.26955 R15 4.67571 0.00032 0.00000 0.06435 0.06470 4.74041 R16 5.05219 -0.00005 0.00000 0.06095 0.06041 5.11260 R17 4.59173 -0.00004 0.00000 0.04730 0.04767 4.63940 R18 2.63615 0.00022 0.00000 0.00512 0.00487 2.64102 R19 2.24809 0.00055 0.00000 0.00214 0.00214 2.25023 R20 2.81109 0.00023 0.00000 -0.01015 -0.01013 2.80096 R21 2.63655 0.00030 0.00000 -0.00278 -0.00295 2.63360 R22 2.24813 0.00043 0.00000 0.00123 0.00123 2.24937 R23 2.80826 0.00016 0.00000 0.01062 0.01076 2.81902 R24 2.01117 -0.00033 0.00000 -0.00495 -0.00473 2.00643 R25 2.59690 0.00022 0.00000 0.00078 -0.00111 2.59579 R26 2.00951 0.00023 0.00000 0.01149 0.01103 2.02054 A1 2.06279 0.00007 0.00000 0.00821 0.00873 2.07152 A2 2.07525 0.00006 0.00000 0.00624 0.00657 2.08183 A3 2.12455 -0.00010 0.00000 -0.01108 -0.01209 2.11246 A4 2.06340 -0.00024 0.00000 -0.00022 0.00006 2.06346 A5 2.12358 0.00012 0.00000 -0.00642 -0.00733 2.11625 A6 2.07673 0.00012 0.00000 0.00433 0.00485 2.08159 A7 2.10850 -0.00014 0.00000 -0.02461 -0.02575 2.08276 A8 2.10696 0.00021 0.00000 0.01318 0.01570 2.12266 A9 1.72726 0.00021 0.00000 0.02065 0.01902 1.74628 A10 1.60553 0.00013 0.00000 0.04118 0.04121 1.64674 A11 2.00428 -0.00007 0.00000 0.00283 0.00140 2.00568 A12 1.93989 0.00005 0.00000 0.02106 0.02136 1.96124 A13 1.49948 -0.00016 0.00000 -0.03849 -0.03851 1.46097 A14 2.10924 -0.00020 0.00000 -0.01061 -0.00839 2.10084 A15 2.10093 0.00046 0.00000 0.02996 0.02899 2.12992 A16 1.73583 0.00009 0.00000 -0.01812 -0.02013 1.71570 A17 1.64570 0.00015 0.00000 -0.05239 -0.05262 1.59308 A18 2.00475 -0.00025 0.00000 -0.01240 -0.01358 1.99117 A19 1.46674 -0.00012 0.00000 0.03187 0.03233 1.49907 A20 1.94254 -0.00016 0.00000 0.00176 0.00193 1.94447 A21 2.13704 0.00013 0.00000 0.00210 0.00230 2.13934 A22 1.86019 -0.00017 0.00000 -0.00617 -0.00670 1.85350 A23 2.28565 0.00004 0.00000 0.00440 0.00463 2.29028 A24 2.13880 -0.00013 0.00000 -0.00002 0.00008 2.13889 A25 1.85645 0.00020 0.00000 0.00601 0.00573 1.86218 A26 2.28766 -0.00008 0.00000 -0.00610 -0.00594 2.28172 A27 1.92762 -0.00004 0.00000 -0.00244 -0.00277 1.92485 A28 1.64614 -0.00006 0.00000 -0.01626 -0.01588 1.63026 A29 1.91488 -0.00039 0.00000 -0.03623 -0.03777 1.87710 A30 0.71830 -0.00023 0.00000 -0.01589 -0.01579 0.70251 A31 1.54294 -0.00005 0.00000 -0.04462 -0.04407 1.49887 A32 1.29349 0.00005 0.00000 0.03149 0.03252 1.32602 A33 2.31472 -0.00042 0.00000 -0.03843 -0.04137 2.27335 A34 1.29471 0.00001 0.00000 0.01142 0.01233 1.30703 A35 2.00210 -0.00013 0.00000 0.00808 0.00796 2.01006 A36 1.74150 -0.00008 0.00000 -0.05673 -0.05749 1.68401 A37 2.09723 -0.00034 0.00000 -0.00915 -0.01048 2.08675 A38 1.88100 0.00031 0.00000 0.01395 0.01376 1.89477 A39 2.20401 0.00013 0.00000 0.01521 0.01579 2.21981 A40 1.61771 0.00026 0.00000 0.02079 0.02107 1.63878 A41 1.89333 -0.00012 0.00000 0.03282 0.03121 1.92454 A42 0.71573 0.00016 0.00000 0.02334 0.02333 0.73906 A43 1.29115 0.00020 0.00000 -0.00441 -0.00395 1.28721 A44 1.68848 -0.00021 0.00000 0.04343 0.04265 1.73113 A45 2.03703 0.00005 0.00000 0.00022 0.00040 2.03743 A46 1.48757 0.00017 0.00000 0.03520 0.03557 1.52314 A47 2.29354 0.00007 0.00000 0.04798 0.04613 2.33967 A48 1.34078 -0.00004 0.00000 -0.02899 -0.02850 1.31228 A49 1.88789 -0.00030 0.00000 -0.01452 -0.01459 1.87329 A50 2.09562 0.00029 0.00000 0.00795 0.00663 2.10225 A51 2.20844 -0.00001 0.00000 -0.01355 -0.01317 2.19526 D1 -0.01312 0.00003 0.00000 0.01847 0.01805 0.00493 D2 -2.94174 0.00000 0.00000 0.03040 0.03002 -2.91172 D3 2.90938 0.00019 0.00000 0.03701 0.03644 2.94582 D4 -0.01923 0.00016 0.00000 0.04894 0.04840 0.02917 D5 -2.81469 -0.00004 0.00000 0.00693 0.00622 -2.80847 D6 -0.06750 -0.00003 0.00000 -0.01809 -0.01839 -0.08589 D7 1.86483 -0.00011 0.00000 -0.01774 -0.01767 1.84716 D8 1.44097 -0.00014 0.00000 -0.03846 -0.03839 1.40258 D9 0.54750 -0.00020 0.00000 -0.01196 -0.01251 0.53499 D10 -2.98849 -0.00020 0.00000 -0.03697 -0.03712 -3.02561 D11 -1.05616 -0.00028 0.00000 -0.03662 -0.03640 -1.09256 D12 -1.48002 -0.00031 0.00000 -0.05735 -0.05712 -1.53714 D13 2.99275 -0.00003 0.00000 -0.02758 -0.02786 2.96490 D14 -0.55725 -0.00005 0.00000 -0.01050 -0.01016 -0.56740 D15 1.05978 0.00013 0.00000 -0.01642 -0.01680 1.04298 D16 1.49854 0.00003 0.00000 -0.03332 -0.03435 1.46419 D17 0.06572 -0.00001 0.00000 -0.01502 -0.01518 0.05053 D18 2.79890 -0.00004 0.00000 0.00207 0.00252 2.80142 D19 -1.86726 0.00014 0.00000 -0.00385 -0.00413 -1.87139 D20 -1.42850 0.00004 0.00000 -0.02076 -0.02168 -1.45017 D21 2.87046 -0.00018 0.00000 -0.07328 -0.07392 2.79653 D22 0.94763 0.00006 0.00000 -0.07120 -0.07247 0.87515 D23 -2.78708 -0.00022 0.00000 -0.09949 -0.09883 -2.88590 D24 -0.85632 0.00001 0.00000 -0.09886 -0.09769 -0.95402 D25 -3.02872 -0.00015 0.00000 0.05147 0.04994 -2.97878 D26 0.13681 -0.00007 0.00000 0.03846 0.03722 0.17403 D27 1.88841 -0.00031 0.00000 -0.09627 -0.09761 1.79080 D28 2.27807 -0.00033 0.00000 -0.11102 -0.11299 2.16508 D29 1.59395 -0.00011 0.00000 -0.11576 -0.11586 1.47809 D30 -2.77375 -0.00022 0.00000 -0.09965 -0.09949 -2.87324 D31 -0.07158 0.00006 0.00000 -0.05429 -0.05389 -0.12547 D32 -1.22643 -0.00022 0.00000 -0.11074 -0.11179 -1.33822 D33 -0.83677 -0.00024 0.00000 -0.12550 -0.12716 -0.96393 D34 -1.52089 -0.00002 0.00000 -0.13023 -0.13003 -1.65093 D35 0.39459 -0.00013 0.00000 -0.11412 -0.11367 0.28092 D36 3.09676 0.00015 0.00000 -0.06876 -0.06807 3.02870 D37 3.01804 -0.00003 0.00000 -0.00593 -0.00449 3.01355 D38 -0.14594 0.00001 0.00000 -0.01048 -0.00940 -0.15535 D39 -1.83004 0.00009 0.00000 -0.06535 -0.06378 -1.89382 D40 -1.50747 0.00009 0.00000 -0.07505 -0.07451 -1.58198 D41 -2.20896 -0.00007 0.00000 -0.08671 -0.08537 -2.29433 D42 0.09766 0.00001 0.00000 -0.02520 -0.02550 0.07215 D43 2.82142 -0.00005 0.00000 -0.07246 -0.07244 2.74898 D44 1.28652 0.00013 0.00000 -0.07031 -0.06912 1.21740 D45 1.60909 0.00013 0.00000 -0.08001 -0.07984 1.52924 D46 0.90760 -0.00003 0.00000 -0.09167 -0.09071 0.81690 D47 -3.06897 0.00005 0.00000 -0.03016 -0.03083 -3.09981 D48 -0.34521 -0.00001 0.00000 -0.07742 -0.07777 -0.42298 D49 -0.05360 0.00018 0.00000 0.10575 0.10565 0.05205 D50 -0.47254 0.00018 0.00000 0.08359 0.08330 -0.38925 D51 -0.04238 0.00003 0.00000 0.13493 0.13680 0.09441 D52 -1.78682 0.00005 0.00000 0.07538 0.07579 -1.71102 D53 1.80708 0.00003 0.00000 0.11999 0.11990 1.92698 D54 -0.11155 0.00008 0.00000 0.15227 0.15035 0.03880 D55 -0.53049 0.00008 0.00000 0.13012 0.12800 -0.40250 D56 -0.10033 -0.00007 0.00000 0.18145 0.18149 0.08116 D57 -1.84477 -0.00005 0.00000 0.12190 0.12049 -1.72427 D58 1.74913 -0.00007 0.00000 0.16652 0.16460 1.91373 D59 0.38402 0.00007 0.00000 0.08173 0.08178 0.46580 D60 -0.03493 0.00008 0.00000 0.05957 0.05943 0.02450 D61 0.39524 -0.00007 0.00000 0.11091 0.11293 0.50816 D62 -1.34920 -0.00006 0.00000 0.05136 0.05192 -1.29728 D63 2.24470 -0.00007 0.00000 0.09597 0.09603 2.34073 D64 1.71737 0.00009 0.00000 0.07883 0.07829 1.79566 D65 1.29842 0.00010 0.00000 0.05667 0.05594 1.35436 D66 1.72858 -0.00005 0.00000 0.10801 0.10944 1.83802 D67 -0.01585 -0.00004 0.00000 0.04846 0.04844 0.03259 D68 -2.70514 -0.00005 0.00000 0.09307 0.09254 -2.61259 D69 -1.89803 0.00024 0.00000 0.11986 0.11982 -1.77822 D70 -2.31698 0.00025 0.00000 0.09770 0.09746 -2.21951 D71 -1.88682 0.00010 0.00000 0.14904 0.15096 -1.73585 D72 2.65193 0.00011 0.00000 0.08948 0.08996 2.74189 D73 -0.03735 0.00010 0.00000 0.13410 0.13407 0.09671 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.345883 0.001800 NO RMS Displacement 0.065156 0.001200 NO Predicted change in Energy=-6.404549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278312 2.665249 0.659335 2 1 0 -0.383253 3.041880 1.659232 3 6 0 0.129127 1.340527 0.480780 4 1 0 0.318317 0.745131 1.354346 5 6 0 -0.315943 3.538399 -0.391070 6 1 0 -0.522107 3.164619 -1.381974 7 1 0 -0.527413 4.592050 -0.247130 8 6 0 0.536337 0.881199 -0.743706 9 1 0 0.996314 -0.081668 -0.835253 10 1 0 0.125848 1.254201 -1.651245 11 6 0 2.378303 1.977225 -2.505953 12 6 0 1.534656 4.097003 -2.303978 13 8 0 1.791681 3.048463 -3.185308 14 8 0 1.155228 5.163806 -2.671146 15 8 0 2.835946 1.033675 -3.070056 16 6 0 2.270248 2.294297 -1.062099 17 1 0 2.857054 1.753543 -0.361687 18 6 0 1.790662 3.574722 -0.930284 19 1 0 2.012450 4.245848 -0.128011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 C 1.397417 2.132108 0.000000 4 H 2.127406 2.420787 1.073969 0.000000 5 C 1.366441 2.110640 2.406003 3.354268 0.000000 6 H 2.115597 3.046848 2.687242 3.748024 1.078937 7 H 2.143897 2.461305 3.396070 4.251913 1.084259 8 C 2.411433 3.359806 1.369733 2.113734 2.812730 9 H 3.376983 4.228736 2.122874 2.436723 3.876107 10 H 2.737367 3.796608 2.133774 3.054468 2.645899 11 C 4.189276 5.109643 3.792724 4.545714 3.764168 12 C 3.757392 4.527548 4.162757 5.108607 2.719553 13 O 4.383264 5.310362 4.372794 5.299491 3.534102 14 O 4.403400 5.061785 5.060136 6.035702 3.163074 15 O 5.125328 6.063192 4.475429 5.098730 4.835805 16 C 3.097757 3.873705 2.806163 3.471190 2.947279 17 H 3.421141 4.030324 2.884774 3.225965 3.640670 18 C 2.763092 3.422779 3.121446 3.923509 2.174822 19 H 2.892369 3.222293 3.515455 4.162030 2.447672 6 7 8 9 10 6 H 0.000000 7 H 1.823583 0.000000 8 C 2.596479 3.892116 0.000000 9 H 3.625313 4.950886 1.071015 0.000000 10 H 2.035203 3.679609 1.063607 1.791118 0.000000 11 C 3.329507 4.514729 2.774821 2.990013 2.515322 12 C 2.439201 2.954289 3.711130 4.461868 3.239185 13 O 2.935834 4.048919 3.497763 3.994132 2.889243 14 O 2.910698 3.005668 4.736959 5.559745 4.169512 15 O 4.320540 5.651825 3.274653 3.102029 3.066967 16 C 2.942283 3.710896 2.259351 2.705472 2.455065 17 H 3.801427 4.418694 2.508515 2.656053 3.061337 18 C 2.391883 2.622046 2.977114 3.742888 2.945540 19 H 3.027451 2.566116 3.725434 4.501125 3.850904 11 12 13 14 15 11 C 0.000000 12 C 2.290414 0.000000 13 O 1.397569 1.393643 0.000000 14 O 3.417237 1.190313 2.268064 0.000000 15 O 1.190770 3.415291 2.272255 4.476821 0.000000 16 C 1.482203 2.309353 2.303435 3.473671 2.437432 17 H 2.208419 3.318589 3.284002 4.456423 2.802484 18 C 2.319495 1.491762 2.315618 2.441222 3.482551 19 H 3.306828 2.232774 3.290826 2.836373 4.433039 16 17 18 19 16 C 0.000000 17 H 1.061759 0.000000 18 C 1.373633 2.185677 0.000000 19 H 2.178884 2.641883 1.069225 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506901 -0.602003 0.005955 2 1 0 3.288429 -1.051302 0.589053 3 6 0 2.457314 0.791290 -0.089170 4 1 0 3.208835 1.362475 0.423052 5 6 0 1.465605 -1.375022 -0.424515 6 1 0 0.855631 -1.030677 -1.245163 7 1 0 1.446931 -2.446511 -0.259651 8 6 0 1.352077 1.430844 -0.584741 9 1 0 1.260345 2.494837 -0.503644 10 1 0 0.742528 0.999077 -1.341898 11 6 0 -1.317844 1.104766 0.097041 12 6 0 -1.205120 -1.182409 0.050981 13 8 0 -1.812506 -0.056766 -0.502420 14 8 0 -1.554238 -2.290670 -0.207321 15 8 0 -1.797851 2.178024 -0.091759 16 6 0 -0.158977 0.684085 0.919830 17 1 0 0.227869 1.344097 1.656081 18 6 0 -0.098798 -0.688229 0.921148 19 1 0 0.279234 -1.296629 1.714989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587227 1.1372164 0.7374222 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.2050827195 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.118947817 A.U. after 15 cycles Convg = 0.8397D-08 -V/T = 2.0022 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 -0.002727256 -0.003545194 0.002390987 2 1 -0.000151613 -0.000530991 0.000139234 3 6 0.000831260 0.003843791 -0.000591609 4 1 0.000477538 -0.000185560 -0.000764660 5 6 -0.001591810 0.006440790 -0.007674244 6 1 -0.001037765 0.003816950 0.005257169 7 1 0.001402532 -0.008527335 -0.000608684 8 6 0.004746394 -0.003067620 0.005902216 9 1 0.000406072 -0.002052449 0.000338658 10 1 -0.002394815 0.004232036 -0.004016179 11 6 -0.000465739 -0.000930019 -0.000088926 12 6 0.001309252 0.002847310 -0.000360575 13 8 0.000158648 0.000457753 -0.000150880 14 8 0.000244347 -0.000810371 0.000314010 15 8 -0.001451285 0.001147832 0.000397169 16 6 -0.001561471 -0.007207144 -0.000288655 17 1 0.001838386 0.000913094 0.001511734 18 6 0.001219591 0.004754942 0.001728040 19 1 -0.001252264 -0.001597815 -0.003434806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008527335 RMS 0.002945889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006734221 RMS 0.001227546 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02144 -0.00073 0.00497 0.00596 0.00805 Eigenvalues --- 0.00909 0.01347 0.01483 0.01645 0.01871 Eigenvalues --- 0.01919 0.02295 0.02554 0.02954 0.03075 Eigenvalues --- 0.03198 0.03452 0.03712 0.04079 0.06664 Eigenvalues --- 0.06915 0.07786 0.08578 0.09244 0.09966 Eigenvalues --- 0.10151 0.12028 0.13750 0.13979 0.14954 Eigenvalues --- 0.17335 0.18880 0.21615 0.24303 0.25943 Eigenvalues --- 0.27740 0.28553 0.29261 0.30136 0.30410 Eigenvalues --- 0.31959 0.33334 0.34004 0.37995 0.39757 Eigenvalues --- 0.40639 0.42578 0.44313 0.55401 0.64045 Eigenvalues --- 0.65704 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R14 D5 1 -0.42136 -0.33572 -0.31308 -0.30742 0.22616 R16 R10 R17 D9 D18 1 -0.21142 -0.18823 -0.17477 0.16910 -0.16555 RFO step: Lambda0=1.181983418D-04 Lambda=-2.32325584D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05060567 RMS(Int)= 0.00192914 Iteration 2 RMS(Cart)= 0.00166485 RMS(Int)= 0.00107406 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00107406 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 -0.00004 0.00000 0.00041 0.00041 2.02926 R2 2.64074 -0.00121 0.00000 -0.00176 -0.00169 2.63904 R3 2.58220 0.00408 0.00000 0.00809 0.00816 2.59036 R4 2.02951 -0.00043 0.00000 -0.00035 -0.00035 2.02916 R5 2.58842 -0.00116 0.00000 -0.00253 -0.00254 2.58588 R6 2.03890 -0.00500 0.00000 -0.02268 -0.02083 2.01807 R7 2.04895 -0.00673 0.00000 -0.02788 -0.02686 2.02209 R8 4.10982 0.00102 0.00000 0.12281 0.12057 4.23039 R9 4.62543 0.00010 0.00000 0.04406 0.04364 4.66907 R10 4.52000 0.00055 0.00000 0.10359 0.10404 4.62405 R11 4.95495 -0.00124 0.00000 0.10912 0.10913 5.06408 R12 2.02392 0.00133 0.00000 0.01467 0.01529 2.03921 R13 2.00993 0.00475 0.00000 0.02166 0.02297 2.03289 R14 4.26955 -0.00103 0.00000 -0.05295 -0.05474 4.21482 R15 4.74041 -0.00040 0.00000 0.02338 0.02351 4.76391 R16 5.11260 0.00023 0.00000 -0.03767 -0.03750 5.07510 R17 4.63940 0.00004 0.00000 -0.02894 -0.02875 4.61065 R18 2.64102 0.00099 0.00000 0.00015 0.00028 2.64130 R19 2.25023 -0.00166 0.00000 -0.00177 -0.00177 2.24846 R20 2.80096 -0.00011 0.00000 0.00589 0.00594 2.80690 R21 2.63360 0.00028 0.00000 0.00429 0.00429 2.63790 R22 2.24937 -0.00090 0.00000 -0.00022 -0.00022 2.24915 R23 2.81902 -0.00014 0.00000 -0.00635 -0.00646 2.81256 R24 2.00643 0.00160 0.00000 0.00656 0.00749 2.01392 R25 2.59579 0.00378 0.00000 0.00337 0.00321 2.59900 R26 2.02054 -0.00342 0.00000 -0.01117 -0.00980 2.01074 A1 2.07152 -0.00087 0.00000 -0.01055 -0.01150 2.06001 A2 2.08183 0.00035 0.00000 -0.00164 -0.00234 2.07948 A3 2.11246 0.00045 0.00000 0.00671 0.00773 2.12019 A4 2.06346 0.00040 0.00000 0.00261 0.00186 2.06533 A5 2.11625 0.00096 0.00000 0.00497 0.00595 2.12219 A6 2.08159 -0.00129 0.00000 -0.00601 -0.00645 2.07513 A7 2.08276 0.00142 0.00000 0.02663 0.02893 2.11169 A8 2.12266 -0.00135 0.00000 -0.01681 -0.01957 2.10310 A9 1.74628 -0.00078 0.00000 -0.00581 -0.00758 1.73871 A10 1.64674 0.00012 0.00000 0.03290 0.03182 1.67856 A11 2.00568 -0.00044 0.00000 -0.01011 -0.00917 1.99651 A12 1.96124 -0.00032 0.00000 -0.02163 -0.02412 1.93713 A13 1.46097 0.00070 0.00000 -0.02001 -0.01882 1.44215 A14 2.10084 0.00078 0.00000 0.01705 0.01565 2.11649 A15 2.12992 -0.00221 0.00000 -0.03352 -0.03209 2.09783 A16 1.71570 0.00031 0.00000 -0.00369 -0.00534 1.71036 A17 1.59308 0.00021 0.00000 -0.03406 -0.03450 1.55858 A18 1.99117 0.00132 0.00000 0.01400 0.01418 2.00535 A19 1.49907 0.00025 0.00000 0.03154 0.03230 1.53137 A20 1.94447 0.00020 0.00000 0.01915 0.01666 1.96112 A21 2.13934 -0.00071 0.00000 -0.00061 -0.00062 2.13872 A22 1.85350 0.00036 0.00000 0.00139 0.00139 1.85488 A23 2.29028 0.00035 0.00000 -0.00080 -0.00079 2.28949 A24 2.13889 0.00038 0.00000 -0.00030 -0.00019 2.13869 A25 1.86218 -0.00071 0.00000 -0.00364 -0.00387 1.85831 A26 2.28172 0.00032 0.00000 0.00391 0.00403 2.28575 A27 1.92485 0.00088 0.00000 0.00172 0.00178 1.92663 A28 1.63026 0.00037 0.00000 -0.03175 -0.03218 1.59808 A29 1.87710 0.00037 0.00000 0.00241 0.00126 1.87837 A30 0.70251 0.00142 0.00000 0.01538 0.01589 0.71840 A31 1.49887 0.00055 0.00000 -0.05937 -0.05906 1.43982 A32 1.32602 0.00005 0.00000 0.06060 0.06153 1.38754 A33 2.27335 0.00061 0.00000 0.00958 0.00635 2.27971 A34 1.30703 -0.00029 0.00000 -0.00777 -0.00690 1.30013 A35 2.01006 0.00128 0.00000 0.06073 0.05950 2.06956 A36 1.68401 -0.00082 0.00000 -0.04438 -0.04459 1.63943 A37 2.08675 0.00168 0.00000 0.01635 0.01588 2.10263 A38 1.89477 -0.00130 0.00000 -0.00788 -0.00806 1.88671 A39 2.21981 -0.00053 0.00000 -0.01379 -0.01310 2.20670 A40 1.63878 -0.00035 0.00000 0.03149 0.03133 1.67011 A41 1.92454 -0.00044 0.00000 -0.00500 -0.00577 1.91877 A42 0.73906 -0.00227 0.00000 -0.02984 -0.02835 0.71071 A43 1.28721 0.00013 0.00000 0.01348 0.01487 1.30208 A44 1.73113 0.00108 0.00000 0.05005 0.04988 1.78101 A45 2.03743 -0.00127 0.00000 -0.06791 -0.06916 1.96827 A46 1.52314 0.00062 0.00000 0.06681 0.06730 1.59044 A47 2.33967 -0.00195 0.00000 -0.02567 -0.02887 2.31080 A48 1.31228 0.00049 0.00000 -0.05306 -0.05195 1.26034 A49 1.87329 0.00080 0.00000 0.00870 0.00902 1.88232 A50 2.10225 -0.00146 0.00000 -0.01709 -0.01759 2.08466 A51 2.19526 0.00068 0.00000 0.01367 0.01386 2.20912 D1 0.00493 0.00039 0.00000 0.02684 0.02678 0.03171 D2 -2.91172 0.00019 0.00000 0.01968 0.02062 -2.89110 D3 2.94582 0.00003 0.00000 -0.00467 -0.00578 2.94004 D4 0.02917 -0.00016 0.00000 -0.01183 -0.01193 0.01724 D5 -2.80847 0.00085 0.00000 0.01654 0.01609 -2.79238 D6 -0.08589 -0.00027 0.00000 0.01363 0.01460 -0.07129 D7 1.84716 -0.00009 0.00000 0.01213 0.01168 1.85884 D8 1.40258 0.00059 0.00000 0.00981 0.01077 1.41335 D9 0.53499 0.00134 0.00000 0.04923 0.05002 0.58501 D10 -3.02561 0.00023 0.00000 0.04632 0.04852 -2.97709 D11 -1.09256 0.00041 0.00000 0.04482 0.04560 -1.04696 D12 -1.53714 0.00109 0.00000 0.04250 0.04470 -1.49244 D13 2.96490 0.00096 0.00000 0.04890 0.04724 3.01213 D14 -0.56740 0.00091 0.00000 0.04455 0.04352 -0.52389 D15 1.04298 0.00015 0.00000 0.04312 0.04211 1.08508 D16 1.46419 0.00056 0.00000 0.03261 0.03071 1.49490 D17 0.05053 0.00054 0.00000 0.04056 0.03999 0.09052 D18 2.80142 0.00049 0.00000 0.03621 0.03626 2.83769 D19 -1.87139 -0.00026 0.00000 0.03478 0.03486 -1.83653 D20 -1.45017 0.00015 0.00000 0.02428 0.02346 -1.42672 D21 2.79653 -0.00001 0.00000 -0.06792 -0.06858 2.72795 D22 0.87515 -0.00065 0.00000 -0.08950 -0.09034 0.78481 D23 -2.88590 0.00181 0.00000 -0.05886 -0.05842 -2.94433 D24 -0.95402 0.00062 0.00000 -0.07825 -0.07815 -1.03217 D25 -2.97878 0.00021 0.00000 -0.00176 -0.00210 -2.98088 D26 0.17403 -0.00011 0.00000 -0.00004 -0.00026 0.17377 D27 1.79080 0.00079 0.00000 -0.01778 -0.01842 1.77238 D28 2.16508 0.00110 0.00000 -0.02094 -0.02177 2.14332 D29 1.47809 -0.00015 0.00000 -0.05560 -0.05523 1.42286 D30 -2.87324 0.00105 0.00000 0.00922 0.00914 -2.86410 D31 -0.12547 0.00050 0.00000 -0.00690 -0.00665 -0.13212 D32 -1.33822 0.00044 0.00000 -0.01586 -0.01637 -1.35459 D33 -0.96393 0.00075 0.00000 -0.01902 -0.01972 -0.98366 D34 -1.65093 -0.00051 0.00000 -0.05368 -0.05319 -1.70412 D35 0.28092 0.00070 0.00000 0.01114 0.01119 0.29211 D36 3.02870 0.00014 0.00000 -0.00497 -0.00460 3.02409 D37 3.01355 0.00042 0.00000 0.00826 0.00843 3.02198 D38 -0.15535 -0.00002 0.00000 0.00706 0.00724 -0.14810 D39 -1.89382 0.00070 0.00000 -0.01945 -0.01928 -1.91310 D40 -1.58198 -0.00072 0.00000 -0.06715 -0.06737 -1.64935 D41 -2.29433 0.00192 0.00000 -0.01254 -0.01227 -2.30660 D42 0.07215 0.00026 0.00000 -0.01147 -0.01155 0.06060 D43 2.74898 0.00057 0.00000 0.00351 0.00348 2.75247 D44 1.21740 0.00021 0.00000 -0.02089 -0.02071 1.19669 D45 1.52924 -0.00121 0.00000 -0.06859 -0.06880 1.46044 D46 0.81690 0.00143 0.00000 -0.01398 -0.01371 0.80318 D47 -3.09981 -0.00022 0.00000 -0.01291 -0.01299 -3.11280 D48 -0.42298 0.00009 0.00000 0.00206 0.00205 -0.42093 D49 0.05205 -0.00073 0.00000 0.08620 0.08669 0.13875 D50 -0.38925 -0.00001 0.00000 0.07759 0.08016 -0.30909 D51 0.09441 0.00019 0.00000 0.14375 0.14252 0.23694 D52 -1.71102 -0.00052 0.00000 0.04860 0.04936 -1.66166 D53 1.92698 -0.00012 0.00000 0.04321 0.04382 1.97080 D54 0.03880 -0.00054 0.00000 0.13434 0.13481 0.17362 D55 -0.40250 0.00018 0.00000 0.12573 0.12828 -0.27422 D56 0.08116 0.00039 0.00000 0.19189 0.19064 0.27181 D57 -1.72427 -0.00032 0.00000 0.09674 0.09748 -1.62679 D58 1.91373 0.00007 0.00000 0.09134 0.09194 2.00567 D59 0.46580 -0.00006 0.00000 0.07114 0.06978 0.53558 D60 0.02450 0.00066 0.00000 0.06254 0.06324 0.08774 D61 0.50816 0.00087 0.00000 0.12869 0.12561 0.63377 D62 -1.29728 0.00016 0.00000 0.03354 0.03245 -1.26483 D63 2.34073 0.00055 0.00000 0.02815 0.02690 2.36763 D64 1.79566 -0.00066 0.00000 0.04856 0.04823 1.84389 D65 1.35436 0.00006 0.00000 0.03996 0.04169 1.39605 D66 1.83802 0.00026 0.00000 0.10611 0.10405 1.94208 D67 0.03259 -0.00045 0.00000 0.01097 0.01089 0.04348 D68 -2.61259 -0.00005 0.00000 0.00557 0.00535 -2.60724 D69 -1.77822 -0.00066 0.00000 0.03977 0.03974 -1.73848 D70 -2.21951 0.00006 0.00000 0.03117 0.03320 -2.18631 D71 -1.73585 0.00027 0.00000 0.09732 0.09557 -1.64029 D72 2.74189 -0.00044 0.00000 0.00217 0.00241 2.74430 D73 0.09671 -0.00005 0.00000 -0.00322 -0.00314 0.09358 Item Value Threshold Converged? Maximum Force 0.006734 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.213744 0.001800 NO RMS Displacement 0.050851 0.001200 NO Predicted change in Energy=-1.330216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292690 2.643656 0.676221 2 1 0 -0.369628 2.984982 1.691458 3 6 0 0.142909 1.335392 0.454917 4 1 0 0.353711 0.717368 1.307337 5 6 0 -0.356788 3.558681 -0.342407 6 1 0 -0.600561 3.257519 -1.337557 7 1 0 -0.546824 4.590890 -0.134022 8 6 0 0.544069 0.913193 -0.783351 9 1 0 0.989954 -0.059026 -0.926332 10 1 0 0.116838 1.350151 -1.668677 11 6 0 2.403649 1.937742 -2.472695 12 6 0 1.545331 4.061184 -2.346583 13 8 0 1.821052 2.985086 -3.191906 14 8 0 1.157657 5.110853 -2.752140 15 8 0 2.871293 0.980257 -3.002072 16 6 0 2.275153 2.296521 -1.037068 17 1 0 2.856727 1.792446 -0.299884 18 6 0 1.794983 3.582969 -0.959447 19 1 0 1.998307 4.290305 -0.191000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073839 0.000000 3 C 1.396522 2.124352 0.000000 4 H 2.127610 2.410983 1.073783 0.000000 5 C 1.370760 2.113268 2.414215 3.361476 0.000000 6 H 2.127654 3.050006 2.731352 3.789256 1.067916 7 H 2.124335 2.437769 3.379475 4.229971 1.070045 8 C 2.413507 3.354374 1.368389 2.108449 2.829237 9 H 3.393794 4.238781 2.137694 2.448850 3.904162 10 H 2.709135 3.768266 2.123806 3.051750 2.619335 11 C 4.205262 5.111550 3.747624 4.469922 3.845202 12 C 3.811175 4.596853 4.152727 5.094330 2.808432 13 O 4.421186 5.352226 4.340159 5.247745 3.632030 14 O 4.465896 5.157276 5.056584 6.035594 3.241851 15 O 5.129086 6.045801 4.418255 4.997833 4.913511 16 C 3.106393 3.861826 2.774213 3.417879 3.000452 17 H 3.405314 3.974538 2.853671 3.162917 3.667161 18 C 2.813556 3.474252 3.127519 3.927753 2.238626 19 H 2.951642 3.294637 3.548411 4.208989 2.470763 6 7 8 9 10 6 H 0.000000 7 H 1.797015 0.000000 8 C 2.667056 3.890647 0.000000 9 H 3.701123 4.960964 1.079104 0.000000 10 H 2.064547 3.646643 1.075761 1.816366 0.000000 11 C 3.472121 4.605853 2.713231 2.894280 2.494236 12 C 2.503770 3.090814 3.654596 4.393369 3.138447 13 O 3.062195 4.187613 3.424116 3.884607 2.810264 14 O 2.920141 3.167043 4.676855 5.485376 4.049701 15 O 4.473287 5.739853 3.216084 2.988017 3.082496 16 C 3.046890 3.747423 2.230386 2.685628 2.439850 17 H 3.895644 4.409418 2.520955 2.702818 3.094545 18 C 2.446940 2.679794 2.953557 3.730053 2.881779 19 H 3.022475 2.563453 3.724321 4.524839 3.790509 11 12 13 14 15 11 C 0.000000 12 C 2.293822 0.000000 13 O 1.397718 1.395915 0.000000 14 O 3.420412 1.190199 2.269884 0.000000 15 O 1.189835 3.417594 2.271207 4.478933 0.000000 16 C 1.485348 2.315493 2.307306 3.480049 2.439093 17 H 2.224297 3.325043 3.295270 4.462312 2.821645 18 C 2.316714 1.488343 2.311280 2.440157 3.479205 19 H 3.302270 2.214548 3.277263 2.817700 4.429519 16 17 18 19 16 C 0.000000 17 H 1.065720 0.000000 18 C 1.375331 2.183642 0.000000 19 H 2.183494 2.643490 1.064037 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555666 -0.511002 0.014283 2 1 0 3.356467 -0.878491 0.628122 3 6 0 2.400991 0.871868 -0.104119 4 1 0 3.105154 1.508290 0.398007 5 6 0 1.576708 -1.378447 -0.395794 6 1 0 0.958547 -1.152206 -1.236709 7 1 0 1.642760 -2.420911 -0.163627 8 6 0 1.258401 1.424198 -0.615891 9 1 0 1.094551 2.490617 -0.596668 10 1 0 0.681386 0.890492 -1.350379 11 6 0 -1.334829 1.082731 0.105345 12 6 0 -1.191510 -1.205819 0.045182 13 8 0 -1.814461 -0.082036 -0.500366 14 8 0 -1.521920 -2.316342 -0.227108 15 8 0 -1.828391 2.149625 -0.078613 16 6 0 -0.166870 0.674075 0.927009 17 1 0 0.218973 1.323684 1.678602 18 6 0 -0.100698 -0.699655 0.922160 19 1 0 0.273189 -1.319144 1.702299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5540567 1.1321985 0.7355259 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.3132605940 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119284163 A.U. after 15 cycles Convg = 0.9306D-08 -V/T = 2.0022 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 0.001901286 0.002164045 -0.002996633 2 1 -0.000763268 0.000221543 -0.000260747 3 6 0.000017334 -0.001832064 -0.000205936 4 1 -0.000308862 0.000007508 0.000026841 5 6 -0.000058616 -0.002298376 0.004247398 6 1 0.000587595 -0.001335807 -0.002229382 7 1 -0.000488251 0.002264355 0.000713555 8 6 -0.000461298 -0.001897157 -0.001867562 9 1 -0.001674686 0.004256989 0.001288672 10 1 0.002254232 -0.001627619 0.001934792 11 6 -0.000033568 0.000902903 -0.000867120 12 6 -0.001079426 -0.001478762 0.000489294 13 8 0.000774461 -0.000326832 -0.000106178 14 8 0.000546791 -0.000541389 0.000003834 15 8 -0.000693193 -0.000085121 0.000074702 16 6 -0.001305874 -0.000345277 0.000175416 17 1 -0.000152531 0.000806255 -0.001719846 18 6 0.001741658 0.001934467 -0.000002584 19 1 -0.000803782 -0.000789662 0.001301483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256989 RMS 0.001458931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003700313 RMS 0.000640869 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02169 -0.00059 0.00486 0.00612 0.00801 Eigenvalues --- 0.00914 0.01340 0.01486 0.01727 0.01870 Eigenvalues --- 0.01926 0.02291 0.02575 0.02908 0.03088 Eigenvalues --- 0.03203 0.03454 0.03702 0.04112 0.06598 Eigenvalues --- 0.07142 0.07933 0.08504 0.09345 0.09765 Eigenvalues --- 0.10450 0.12053 0.13730 0.13970 0.14948 Eigenvalues --- 0.17459 0.18883 0.21623 0.24296 0.25947 Eigenvalues --- 0.27513 0.28571 0.29440 0.30315 0.30501 Eigenvalues --- 0.32066 0.33514 0.34055 0.38034 0.39782 Eigenvalues --- 0.40646 0.42645 0.44335 0.55411 0.64045 Eigenvalues --- 0.65714 Eigenvectors required to have negative eigenvalues: R8 R11 R9 R14 D5 1 -0.43169 -0.35099 -0.31316 -0.29372 0.22824 R10 R16 D9 D18 R17 1 -0.19685 -0.19518 0.17552 -0.16429 -0.15886 RFO step: Lambda0=1.038961163D-06 Lambda=-1.04734743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07848040 RMS(Int)= 0.00516857 Iteration 2 RMS(Cart)= 0.00469652 RMS(Int)= 0.00167386 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00167373 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00167373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02926 -0.00012 0.00000 -0.00021 -0.00021 2.02905 R2 2.63904 0.00067 0.00000 -0.00129 0.00104 2.64008 R3 2.59036 -0.00330 0.00000 -0.00268 -0.00128 2.58908 R4 2.02916 -0.00004 0.00000 -0.00004 -0.00004 2.02911 R5 2.58588 -0.00061 0.00000 -0.00163 -0.00058 2.58530 R6 2.01807 0.00168 0.00000 -0.00013 0.00140 2.01947 R7 2.02209 0.00188 0.00000 -0.00180 0.00053 2.02262 R8 4.23039 -0.00022 0.00000 -0.01189 -0.01546 4.21493 R9 4.66907 -0.00013 0.00000 0.04744 0.04763 4.71670 R10 4.62405 -0.00030 0.00000 -0.01410 -0.01375 4.61030 R11 5.06408 0.00056 0.00000 -0.01492 -0.01514 5.04893 R12 2.03921 -0.00370 0.00000 -0.00472 -0.00247 2.03675 R13 2.03289 -0.00227 0.00000 -0.00137 -0.00061 2.03229 R14 4.21482 0.00054 0.00000 0.01325 0.00993 4.22475 R15 4.76391 0.00004 0.00000 -0.07124 -0.07110 4.69281 R16 5.07510 -0.00089 0.00000 -0.00388 -0.00399 5.07112 R17 4.61065 -0.00073 0.00000 0.00434 0.00471 4.61535 R18 2.64130 -0.00114 0.00000 -0.00068 -0.00076 2.64055 R19 2.24846 -0.00024 0.00000 -0.00038 -0.00038 2.24808 R20 2.80690 0.00044 0.00000 0.00126 0.00138 2.80828 R21 2.63790 -0.00018 0.00000 -0.00149 -0.00168 2.63622 R22 2.24915 -0.00066 0.00000 -0.00068 -0.00068 2.24847 R23 2.81256 -0.00042 0.00000 -0.00026 -0.00028 2.81228 R24 2.01392 -0.00138 0.00000 -0.00290 -0.00161 2.01231 R25 2.59900 -0.00050 0.00000 0.00262 0.00045 2.59945 R26 2.01074 0.00034 0.00000 -0.00154 -0.00011 2.01063 A1 2.06001 0.00016 0.00000 0.00240 0.00182 2.06183 A2 2.07948 -0.00072 0.00000 -0.00101 -0.00114 2.07835 A3 2.12019 0.00065 0.00000 0.00010 0.00048 2.12067 A4 2.06533 0.00001 0.00000 -0.00141 -0.00178 2.06355 A5 2.12219 -0.00039 0.00000 0.00309 0.00315 2.12534 A6 2.07513 0.00037 0.00000 -0.00086 -0.00087 2.07426 A7 2.11169 -0.00059 0.00000 -0.00215 -0.00105 2.11064 A8 2.10310 0.00024 0.00000 0.00368 0.00355 2.10665 A9 1.73871 0.00026 0.00000 -0.00650 -0.01044 1.72827 A10 1.67856 0.00009 0.00000 -0.05691 -0.05822 1.62034 A11 1.99651 0.00046 0.00000 0.00248 0.00211 1.99862 A12 1.93713 -0.00014 0.00000 0.01829 0.01585 1.95298 A13 1.44215 -0.00010 0.00000 0.03589 0.03741 1.47956 A14 2.11649 -0.00078 0.00000 -0.00183 -0.00034 2.11615 A15 2.09783 0.00095 0.00000 -0.00746 -0.00735 2.09048 A16 1.71036 -0.00013 0.00000 0.02068 0.01651 1.72687 A17 1.55858 0.00022 0.00000 0.06322 0.06179 1.62037 A18 2.00535 -0.00019 0.00000 0.00539 0.00441 2.00976 A19 1.53137 0.00021 0.00000 -0.05069 -0.04924 1.48213 A20 1.96112 -0.00060 0.00000 -0.00612 -0.00786 1.95326 A21 2.13872 -0.00013 0.00000 -0.00251 -0.00237 2.13636 A22 1.85488 0.00013 0.00000 0.00508 0.00472 1.85960 A23 2.28949 0.00001 0.00000 -0.00264 -0.00244 2.28705 A24 2.13869 -0.00060 0.00000 0.00122 0.00148 2.14017 A25 1.85831 0.00072 0.00000 -0.00141 -0.00202 1.85629 A26 2.28575 -0.00011 0.00000 0.00023 0.00057 2.28632 A27 1.92663 -0.00037 0.00000 0.00058 0.00046 1.92710 A28 1.59808 -0.00027 0.00000 0.03617 0.03595 1.63403 A29 1.87837 0.00000 0.00000 0.02845 0.02546 1.90382 A30 0.71840 -0.00104 0.00000 0.00035 0.00067 0.71907 A31 1.43982 0.00033 0.00000 0.07661 0.07699 1.51680 A32 1.38754 0.00011 0.00000 -0.08090 -0.07881 1.30873 A33 2.27971 -0.00071 0.00000 0.03292 0.02605 2.30576 A34 1.30013 -0.00031 0.00000 -0.00463 -0.00274 1.29739 A35 2.06956 -0.00049 0.00000 -0.05721 -0.05825 2.01131 A36 1.63943 0.00068 0.00000 0.07355 0.07231 1.71174 A37 2.10263 -0.00045 0.00000 0.00294 0.00187 2.10450 A38 1.88671 0.00017 0.00000 -0.00362 -0.00414 1.88257 A39 2.20670 0.00030 0.00000 -0.00365 -0.00181 2.20490 A40 1.67011 0.00012 0.00000 -0.03764 -0.03763 1.63247 A41 1.91877 -0.00012 0.00000 -0.01287 -0.01599 1.90277 A42 0.71071 0.00074 0.00000 0.00249 0.00314 0.71384 A43 1.30208 -0.00025 0.00000 -0.00621 -0.00413 1.29794 A44 1.78101 -0.00047 0.00000 -0.06745 -0.06821 1.71280 A45 1.96827 0.00054 0.00000 0.05812 0.05666 2.02493 A46 1.59044 0.00022 0.00000 -0.08020 -0.07910 1.51134 A47 2.31080 0.00025 0.00000 0.00054 -0.00666 2.30415 A48 1.26034 -0.00015 0.00000 0.06289 0.06496 1.32529 A49 1.88232 -0.00060 0.00000 0.00360 0.00390 1.88622 A50 2.08466 0.00107 0.00000 0.00269 0.00134 2.08601 A51 2.20912 -0.00035 0.00000 -0.00028 0.00102 2.21014 D1 0.03171 -0.00026 0.00000 -0.02646 -0.02642 0.00529 D2 -2.89110 -0.00027 0.00000 -0.03062 -0.02892 -2.92002 D3 2.94004 0.00008 0.00000 -0.01927 -0.02081 2.91923 D4 0.01724 0.00007 0.00000 -0.02343 -0.02332 -0.00608 D5 -2.79238 -0.00013 0.00000 -0.01629 -0.01697 -2.80934 D6 -0.07129 0.00030 0.00000 -0.00452 -0.00339 -0.07468 D7 1.85884 0.00034 0.00000 -0.00972 -0.01012 1.84872 D8 1.41335 0.00026 0.00000 0.00428 0.00603 1.41939 D9 0.58501 -0.00059 0.00000 -0.02400 -0.02301 0.56200 D10 -2.97709 -0.00016 0.00000 -0.01223 -0.00943 -2.98652 D11 -1.04696 -0.00012 0.00000 -0.01743 -0.01616 -1.06312 D12 -1.49244 -0.00021 0.00000 -0.00343 -0.00001 -1.49245 D13 3.01213 -0.00001 0.00000 -0.01524 -0.01789 2.99425 D14 -0.52389 -0.00012 0.00000 -0.02567 -0.02654 -0.55042 D15 1.08508 -0.00022 0.00000 -0.01913 -0.02067 1.06442 D16 1.49490 -0.00044 0.00000 0.00553 0.00222 1.49712 D17 0.09052 0.00002 0.00000 -0.01936 -0.02030 0.07022 D18 2.83769 -0.00008 0.00000 -0.02979 -0.02895 2.80874 D19 -1.83653 -0.00018 0.00000 -0.02325 -0.02308 -1.85961 D20 -1.42672 -0.00040 0.00000 0.00142 -0.00019 -1.42690 D21 2.72795 -0.00078 0.00000 0.11764 0.11654 2.84450 D22 0.78481 -0.00014 0.00000 0.13303 0.13127 0.91608 D23 -2.94433 0.00010 0.00000 0.12166 0.12197 -2.82236 D24 -1.03217 0.00019 0.00000 0.13441 0.13512 -0.89705 D25 -2.98088 -0.00040 0.00000 -0.02943 -0.03166 -3.01254 D26 0.17377 -0.00023 0.00000 -0.02474 -0.02648 0.14729 D27 1.77238 -0.00006 0.00000 0.09210 0.08997 1.86235 D28 2.14332 -0.00062 0.00000 0.10826 0.10479 2.24811 D29 1.42286 0.00059 0.00000 0.12916 0.12928 1.55214 D30 -2.86410 -0.00013 0.00000 0.06022 0.06002 -2.80408 D31 -0.13212 0.00001 0.00000 0.04955 0.05052 -0.08160 D32 -1.35459 0.00013 0.00000 0.09734 0.09576 -1.25883 D33 -0.98366 -0.00043 0.00000 0.11351 0.11058 -0.87307 D34 -1.70412 0.00079 0.00000 0.13441 0.13507 -1.56904 D35 0.29211 0.00007 0.00000 0.06547 0.06581 0.35792 D36 3.02409 0.00020 0.00000 0.05480 0.05631 3.08040 D37 3.02198 0.00002 0.00000 -0.00792 -0.00582 3.01616 D38 -0.14810 0.00022 0.00000 -0.00642 -0.00473 -0.15284 D39 -1.91310 0.00002 0.00000 0.06606 0.06815 -1.84495 D40 -1.64935 0.00024 0.00000 0.11348 0.11325 -1.53610 D41 -2.30660 -0.00037 0.00000 0.07495 0.07795 -2.22866 D42 0.06060 -0.00021 0.00000 0.03829 0.03741 0.09801 D43 2.75247 -0.00014 0.00000 0.04987 0.05014 2.80261 D44 1.19669 0.00024 0.00000 0.06776 0.06938 1.26607 D45 1.46044 0.00045 0.00000 0.11518 0.11448 1.57491 D46 0.80318 -0.00016 0.00000 0.07665 0.07918 0.88236 D47 -3.11280 0.00001 0.00000 0.03999 0.03863 -3.07416 D48 -0.42093 0.00008 0.00000 0.05157 0.05137 -0.36956 D49 0.13875 0.00015 0.00000 -0.14966 -0.14932 -0.01057 D50 -0.30909 -0.00016 0.00000 -0.12805 -0.12561 -0.43470 D51 0.23694 0.00018 0.00000 -0.21921 -0.21814 0.01879 D52 -1.66166 0.00033 0.00000 -0.10293 -0.10178 -1.76345 D53 1.97080 -0.00020 0.00000 -0.11669 -0.11587 1.85493 D54 0.17362 -0.00041 0.00000 -0.21629 -0.21801 -0.04440 D55 -0.27422 -0.00072 0.00000 -0.19467 -0.19431 -0.46852 D56 0.27181 -0.00038 0.00000 -0.28584 -0.28684 -0.01503 D57 -1.62679 -0.00023 0.00000 -0.16956 -0.17048 -1.79727 D58 2.00567 -0.00076 0.00000 -0.18331 -0.18457 1.82110 D59 0.53558 0.00003 0.00000 -0.11882 -0.12021 0.41537 D60 0.08774 -0.00029 0.00000 -0.09720 -0.09650 -0.00876 D61 0.63377 0.00005 0.00000 -0.18837 -0.18903 0.44474 D62 -1.26483 0.00021 0.00000 -0.07209 -0.07267 -1.33750 D63 2.36763 -0.00033 0.00000 -0.08584 -0.08676 2.28087 D64 1.84389 -0.00009 0.00000 -0.10010 -0.10091 1.74298 D65 1.39605 -0.00040 0.00000 -0.07848 -0.07720 1.31885 D66 1.94208 -0.00006 0.00000 -0.16965 -0.16973 1.77234 D67 0.04348 0.00009 0.00000 -0.05337 -0.05338 -0.00990 D68 -2.60724 -0.00044 0.00000 -0.06712 -0.06747 -2.67471 D69 -1.73848 -0.00017 0.00000 -0.10961 -0.11007 -1.84854 D70 -2.18631 -0.00049 0.00000 -0.08799 -0.08636 -2.27267 D71 -1.64029 -0.00015 0.00000 -0.17916 -0.17889 -1.81918 D72 2.74430 0.00001 0.00000 -0.06288 -0.06253 2.68177 D73 0.09358 -0.00053 0.00000 -0.07663 -0.07662 0.01695 Item Value Threshold Converged? Maximum Force 0.003700 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.308723 0.001800 NO RMS Displacement 0.080182 0.001200 NO Predicted change in Energy=-9.053314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313214 2.658798 0.638907 2 1 0 -0.436920 3.047774 1.632024 3 6 0 0.151792 1.348984 0.497600 4 1 0 0.360917 0.785454 1.387353 5 6 0 -0.357086 3.521614 -0.424458 6 1 0 -0.540477 3.164104 -1.414699 7 1 0 -0.579774 4.558257 -0.278243 8 6 0 0.578589 0.862157 -0.707596 9 1 0 1.059438 -0.099441 -0.783526 10 1 0 0.133782 1.223874 -1.617474 11 6 0 2.326826 1.979688 -2.530012 12 6 0 1.583828 4.135044 -2.283319 13 8 0 1.793629 3.092304 -3.185971 14 8 0 1.254055 5.225114 -2.627870 15 8 0 2.707924 1.016638 -3.115266 16 6 0 2.269131 2.278111 -1.075352 17 1 0 2.879127 1.740788 -0.387506 18 6 0 1.815524 3.568229 -0.926940 19 1 0 2.018051 4.222680 -0.112859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073725 0.000000 3 C 1.397072 2.125885 0.000000 4 H 2.126978 2.411326 1.073759 0.000000 5 C 1.370081 2.111875 2.414429 3.359279 0.000000 6 H 2.127036 3.050701 2.725947 3.784439 1.068655 7 H 2.126068 2.439485 3.381798 4.230030 1.070326 8 C 2.415844 3.358869 1.368084 2.107623 2.833437 9 H 3.393430 4.240157 2.136127 2.446158 3.904806 10 H 2.711101 3.769821 2.118848 3.045125 2.635118 11 C 4.180078 5.108977 3.780873 4.542769 3.743565 12 C 3.783844 4.538225 4.188838 5.117528 2.756593 13 O 4.388212 5.309463 4.393573 5.318788 3.526447 14 O 4.440061 5.074140 5.099797 6.052296 3.217562 15 O 5.090951 6.045851 4.438138 5.082860 4.786401 16 C 3.122837 3.904481 2.796530 3.454594 2.977747 17 H 3.476680 4.096691 2.894008 3.225550 3.694019 18 C 2.794721 3.448575 3.118071 3.900727 2.230447 19 H 2.906144 3.232940 3.480476 4.100152 2.495969 6 7 8 9 10 6 H 0.000000 7 H 1.799094 0.000000 8 C 2.655422 3.897089 0.000000 9 H 3.689015 4.963515 1.077800 0.000000 10 H 2.064034 3.663443 1.075440 1.817545 0.000000 11 C 3.296694 4.490858 2.761595 2.996542 2.492674 12 C 2.491966 2.980035 3.768978 4.522746 3.319773 13 O 2.930974 4.029508 3.548551 4.061774 2.950644 14 O 2.989965 3.054238 4.814467 5.638295 4.276194 15 O 4.249194 5.603635 3.217888 3.065966 2.985386 16 C 2.965474 3.735065 2.235643 2.683519 2.442340 17 H 3.843780 4.462518 2.483329 2.618118 3.052366 18 C 2.439665 2.671781 2.983445 3.747538 2.966664 19 H 3.059647 2.624626 3.703900 4.477663 3.848009 11 12 13 14 15 11 C 0.000000 12 C 2.293134 0.000000 13 O 1.397317 1.395028 0.000000 14 O 3.419532 1.189839 2.269691 0.000000 15 O 1.189632 3.417629 2.269212 4.479125 0.000000 16 C 1.486076 2.318842 2.311650 3.482171 2.438258 17 H 2.225408 3.317283 3.291854 4.449788 2.827433 18 C 2.314030 1.488195 2.308723 2.440015 3.477897 19 H 3.311946 2.215204 3.282093 2.813156 4.446243 16 17 18 19 16 C 0.000000 17 H 1.064867 0.000000 18 C 1.375569 2.182151 0.000000 19 H 2.184212 2.641338 1.063979 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478870 -0.722838 -0.048711 2 1 0 3.236595 -1.242846 0.506564 3 6 0 2.495368 0.674087 -0.036886 4 1 0 3.267341 1.168232 0.522432 5 6 0 1.396741 -1.422164 -0.514611 6 1 0 0.790460 -1.033980 -1.304396 7 1 0 1.336737 -2.483434 -0.389298 8 6 0 1.437655 1.410911 -0.495130 9 1 0 1.400524 2.479586 -0.360197 10 1 0 0.827685 1.029695 -1.294618 11 6 0 -1.253038 1.156342 0.072122 12 6 0 -1.280134 -1.136624 0.078356 13 8 0 -1.824166 0.013508 -0.493773 14 8 0 -1.697450 -2.226758 -0.152234 15 8 0 -1.650769 2.252105 -0.165231 16 6 0 -0.130033 0.689682 0.926237 17 1 0 0.264819 1.315829 1.691726 18 6 0 -0.141079 -0.685840 0.923384 19 1 0 0.228828 -1.325262 1.689125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5515233 1.1338136 0.7340764 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.2086147058 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119694015 A.U. after 15 cycles Convg = 0.7643D-08 -V/T = 2.0022 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 0.001178802 0.000923603 -0.002557684 2 1 -0.000402657 0.000139582 -0.000210395 3 6 0.000615359 -0.001931339 0.000378315 4 1 -0.000113122 0.000199775 0.000285541 5 6 0.000353120 -0.001511317 0.003825610 6 1 0.000489421 -0.001349272 -0.001790182 7 1 -0.000561235 0.002037193 0.000609435 8 6 -0.001773230 0.000240700 -0.002318343 9 1 -0.001907515 0.003410959 0.000474518 10 1 0.002503428 -0.001860046 0.001667525 11 6 0.000356325 0.000524000 -0.000572132 12 6 -0.001041853 -0.001836230 0.000673580 13 8 0.000411717 -0.000509935 0.000138959 14 8 0.000390618 0.000078240 -0.000128763 15 8 -0.000045981 -0.000410058 -0.000192810 16 6 -0.000698653 0.000952874 0.000898892 17 1 -0.000027265 0.000312078 -0.001178569 18 6 0.000591195 0.001269582 -0.000813238 19 1 -0.000318475 -0.000680388 0.000809741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825610 RMS 0.001264426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003008247 RMS 0.000577304 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02154 0.00108 0.00483 0.00502 0.00804 Eigenvalues --- 0.00896 0.01301 0.01465 0.01747 0.01865 Eigenvalues --- 0.01922 0.02304 0.02533 0.02930 0.03093 Eigenvalues --- 0.03209 0.03454 0.03694 0.04081 0.06713 Eigenvalues --- 0.07223 0.07837 0.08707 0.09317 0.10089 Eigenvalues --- 0.10153 0.12074 0.13754 0.13980 0.14963 Eigenvalues --- 0.17600 0.18891 0.21670 0.24295 0.25954 Eigenvalues --- 0.27830 0.28556 0.29305 0.30259 0.30550 Eigenvalues --- 0.32091 0.33619 0.34005 0.38060 0.39825 Eigenvalues --- 0.40650 0.42715 0.44543 0.55455 0.64048 Eigenvalues --- 0.65720 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R9 R16 1 0.39563 0.33258 0.30656 0.29881 0.24009 D5 R17 R10 D9 D18 1 -0.23004 0.18480 0.17786 -0.17513 0.16811 RFO step: Lambda0=3.115389078D-06 Lambda=-3.11795412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823970 RMS(Int)= 0.00004886 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02905 -0.00010 0.00000 0.00004 0.00004 2.02908 R2 2.64008 -0.00005 0.00000 -0.00018 -0.00016 2.63992 R3 2.58908 -0.00253 0.00000 -0.00579 -0.00579 2.58328 R4 2.02911 0.00011 0.00000 -0.00004 -0.00004 2.02907 R5 2.58530 -0.00050 0.00000 -0.00304 -0.00303 2.58228 R6 2.01947 0.00160 0.00000 0.00531 0.00532 2.02479 R7 2.02262 0.00168 0.00000 0.00494 0.00496 2.02758 R8 4.21493 -0.00024 0.00000 0.00163 0.00164 4.21657 R9 4.71670 -0.00020 0.00000 -0.01552 -0.01552 4.70118 R10 4.61030 -0.00017 0.00000 -0.01495 -0.01499 4.59531 R11 5.04893 0.00047 0.00000 0.01096 0.01096 5.05989 R12 2.03675 -0.00301 0.00000 -0.01090 -0.01088 2.02587 R13 2.03229 -0.00235 0.00000 -0.00980 -0.00979 2.02249 R14 4.22475 0.00040 0.00000 -0.00295 -0.00296 4.22180 R15 4.69281 0.00036 0.00000 0.02144 0.02138 4.71419 R16 5.07112 -0.00072 0.00000 -0.00307 -0.00307 5.06805 R17 4.61535 -0.00067 0.00000 -0.02014 -0.02011 4.59525 R18 2.64055 -0.00098 0.00000 -0.00405 -0.00405 2.63650 R19 2.24808 0.00041 0.00000 0.00044 0.00044 2.24852 R20 2.80828 0.00038 0.00000 0.00143 0.00143 2.80971 R21 2.63622 0.00004 0.00000 0.00110 0.00110 2.63732 R22 2.24847 0.00000 0.00000 -0.00008 -0.00008 2.24839 R23 2.81228 -0.00060 0.00000 -0.00282 -0.00282 2.80946 R24 2.01231 -0.00091 0.00000 -0.00154 -0.00149 2.01081 R25 2.59945 -0.00081 0.00000 -0.00034 -0.00035 2.59909 R26 2.01063 0.00025 0.00000 -0.00100 -0.00100 2.00963 A1 2.06183 0.00011 0.00000 0.00055 0.00053 2.06236 A2 2.07835 -0.00050 0.00000 -0.00265 -0.00267 2.07568 A3 2.12067 0.00045 0.00000 0.00406 0.00404 2.12471 A4 2.06355 -0.00009 0.00000 -0.00081 -0.00081 2.06273 A5 2.12534 -0.00056 0.00000 -0.00382 -0.00381 2.12154 A6 2.07426 0.00065 0.00000 0.00446 0.00445 2.07871 A7 2.11064 -0.00059 0.00000 -0.00809 -0.00810 2.10253 A8 2.10665 0.00023 0.00000 0.00292 0.00291 2.10956 A9 1.72827 0.00026 0.00000 0.00265 0.00262 1.73089 A10 1.62034 0.00008 0.00000 0.00450 0.00449 1.62482 A11 1.99862 0.00042 0.00000 0.00607 0.00608 2.00470 A12 1.95298 -0.00011 0.00000 -0.00808 -0.00808 1.94490 A13 1.47956 -0.00003 0.00000 0.00265 0.00265 1.48221 A14 2.11615 -0.00108 0.00000 -0.00893 -0.00893 2.10723 A15 2.09048 0.00168 0.00000 0.01759 0.01761 2.10808 A16 1.72687 -0.00001 0.00000 0.00269 0.00267 1.72954 A17 1.62037 0.00011 0.00000 0.00235 0.00235 1.62272 A18 2.00976 -0.00065 0.00000 -0.00778 -0.00778 2.00198 A19 1.48213 0.00019 0.00000 0.00351 0.00354 1.48567 A20 1.95326 -0.00054 0.00000 -0.01171 -0.01177 1.94150 A21 2.13636 0.00014 0.00000 0.00161 0.00161 2.13796 A22 1.85960 -0.00029 0.00000 -0.00147 -0.00148 1.85812 A23 2.28705 0.00015 0.00000 -0.00024 -0.00025 2.28680 A24 2.14017 -0.00041 0.00000 -0.00262 -0.00263 2.13754 A25 1.85629 0.00057 0.00000 0.00249 0.00248 1.85877 A26 2.28632 -0.00016 0.00000 0.00035 0.00035 2.28667 A27 1.92710 -0.00019 0.00000 -0.00016 -0.00015 1.92694 A28 1.63403 -0.00027 0.00000 -0.00865 -0.00865 1.62538 A29 1.90382 -0.00023 0.00000 -0.00137 -0.00141 1.90242 A30 0.71907 -0.00106 0.00000 -0.00442 -0.00444 0.71463 A31 1.51680 0.00007 0.00000 -0.00834 -0.00835 1.50846 A32 1.30873 0.00025 0.00000 0.01294 0.01296 1.32169 A33 2.30576 -0.00086 0.00000 -0.00360 -0.00364 2.30212 A34 1.29739 -0.00022 0.00000 -0.01003 -0.01000 1.28739 A35 2.01131 -0.00052 0.00000 0.01101 0.01093 2.02224 A36 1.71174 0.00060 0.00000 0.00106 0.00105 1.71278 A37 2.10450 -0.00078 0.00000 -0.00885 -0.00883 2.09566 A38 1.88257 0.00055 0.00000 0.00226 0.00226 1.88483 A39 2.20490 0.00028 0.00000 0.00334 0.00330 2.20820 A40 1.63247 0.00021 0.00000 -0.00168 -0.00167 1.63080 A41 1.90277 -0.00005 0.00000 0.00060 0.00057 1.90335 A42 0.71384 0.00068 0.00000 0.00305 0.00305 0.71690 A43 1.29794 -0.00011 0.00000 -0.00599 -0.00598 1.29196 A44 1.71280 -0.00044 0.00000 0.00102 0.00101 1.71381 A45 2.02493 0.00047 0.00000 -0.00602 -0.00601 2.01892 A46 1.51134 0.00024 0.00000 0.00311 0.00313 1.51447 A47 2.30415 0.00028 0.00000 0.00010 0.00006 2.30421 A48 1.32529 -0.00009 0.00000 -0.00879 -0.00877 1.31653 A49 1.88622 -0.00061 0.00000 -0.00293 -0.00293 1.88329 A50 2.08601 0.00100 0.00000 0.01263 0.01261 2.09862 A51 2.21014 -0.00034 0.00000 -0.00357 -0.00363 2.20651 D1 0.00529 -0.00016 0.00000 -0.00495 -0.00494 0.00035 D2 -2.92002 -0.00025 0.00000 -0.00464 -0.00463 -2.92464 D3 2.91923 0.00006 0.00000 0.00449 0.00450 2.92373 D4 -0.00608 -0.00002 0.00000 0.00480 0.00482 -0.00126 D5 -2.80934 -0.00016 0.00000 -0.00020 -0.00018 -2.80952 D6 -0.07468 0.00013 0.00000 0.00376 0.00376 -0.07093 D7 1.84872 0.00018 0.00000 0.01163 0.01162 1.86034 D8 1.41939 0.00014 0.00000 0.00952 0.00953 1.42891 D9 0.56200 -0.00047 0.00000 -0.01014 -0.01011 0.55189 D10 -2.98652 -0.00018 0.00000 -0.00619 -0.00617 -2.99270 D11 -1.06312 -0.00012 0.00000 0.00169 0.00169 -1.06143 D12 -1.49245 -0.00017 0.00000 -0.00042 -0.00040 -1.49286 D13 2.99425 0.00015 0.00000 0.00134 0.00131 2.99556 D14 -0.55042 -0.00016 0.00000 0.00222 0.00223 -0.54819 D15 1.06442 0.00009 0.00000 -0.00149 -0.00150 1.06292 D16 1.49712 -0.00014 0.00000 -0.00414 -0.00415 1.49297 D17 0.07022 0.00015 0.00000 0.00229 0.00227 0.07249 D18 2.80874 -0.00016 0.00000 0.00317 0.00319 2.81193 D19 -1.85961 0.00009 0.00000 -0.00055 -0.00054 -1.86014 D20 -1.42690 -0.00014 0.00000 -0.00319 -0.00319 -1.43009 D21 2.84450 -0.00069 0.00000 -0.01779 -0.01781 2.82669 D22 0.91608 -0.00010 0.00000 -0.01410 -0.01412 0.90196 D23 -2.82236 -0.00066 0.00000 -0.01006 -0.01008 -2.83244 D24 -0.89705 -0.00022 0.00000 -0.01129 -0.01129 -0.90834 D25 -3.01254 -0.00033 0.00000 -0.00419 -0.00423 -3.01677 D26 0.14729 -0.00014 0.00000 0.00105 0.00102 0.14831 D27 1.86235 -0.00028 0.00000 -0.00932 -0.00935 1.85300 D28 2.24811 -0.00082 0.00000 -0.01172 -0.01173 2.23638 D29 1.55214 0.00039 0.00000 -0.00758 -0.00761 1.54453 D30 -2.80408 -0.00026 0.00000 0.00067 0.00067 -2.80341 D31 -0.08160 -0.00005 0.00000 -0.00508 -0.00507 -0.08668 D32 -1.25883 -0.00007 0.00000 -0.00348 -0.00351 -1.26234 D33 -0.87307 -0.00060 0.00000 -0.00588 -0.00589 -0.87896 D34 -1.56904 0.00060 0.00000 -0.00175 -0.00176 -1.57081 D35 0.35792 -0.00005 0.00000 0.00650 0.00651 0.36443 D36 3.08040 0.00016 0.00000 0.00075 0.00077 3.08117 D37 3.01616 -0.00013 0.00000 -0.00532 -0.00528 3.01088 D38 -0.15284 0.00012 0.00000 0.00248 0.00251 -0.15033 D39 -1.84495 -0.00009 0.00000 -0.00541 -0.00540 -1.85035 D40 -1.53610 0.00016 0.00000 -0.00598 -0.00600 -1.54211 D41 -2.22866 -0.00045 0.00000 -0.00664 -0.00660 -2.23526 D42 0.09801 -0.00018 0.00000 -0.00597 -0.00597 0.09203 D43 2.80261 -0.00025 0.00000 0.00493 0.00501 2.80762 D44 1.26607 0.00019 0.00000 0.00324 0.00324 1.26931 D45 1.57491 0.00044 0.00000 0.00267 0.00264 1.57756 D46 0.88236 -0.00017 0.00000 0.00202 0.00204 0.88440 D47 -3.07416 0.00009 0.00000 0.00269 0.00267 -3.07149 D48 -0.36956 0.00003 0.00000 0.01359 0.01365 -0.35591 D49 -0.01057 0.00026 0.00000 0.01316 0.01317 0.00260 D50 -0.43470 0.00002 0.00000 0.00982 0.00984 -0.42487 D51 0.01879 0.00020 0.00000 0.01767 0.01768 0.03647 D52 -1.76345 0.00030 0.00000 0.01602 0.01603 -1.74742 D53 1.85493 -0.00005 0.00000 -0.00109 -0.00106 1.85387 D54 -0.04440 -0.00009 0.00000 0.01552 0.01552 -0.02888 D55 -0.46852 -0.00034 0.00000 0.01218 0.01218 -0.45634 D56 -0.01503 -0.00016 0.00000 0.02003 0.02003 0.00500 D57 -1.79727 -0.00006 0.00000 0.01839 0.01837 -1.77889 D58 1.82110 -0.00041 0.00000 0.00127 0.00129 1.82239 D59 0.41537 0.00011 0.00000 0.01388 0.01387 0.42924 D60 -0.00876 -0.00014 0.00000 0.01054 0.01053 0.00178 D61 0.44474 0.00004 0.00000 0.01839 0.01838 0.46312 D62 -1.33750 0.00015 0.00000 0.01674 0.01673 -1.32077 D63 2.28087 -0.00021 0.00000 -0.00037 -0.00036 2.28051 D64 1.74298 0.00010 0.00000 0.00379 0.00379 1.74677 D65 1.31885 -0.00015 0.00000 0.00045 0.00046 1.31930 D66 1.77234 0.00003 0.00000 0.00830 0.00830 1.78064 D67 -0.00990 0.00013 0.00000 0.00665 0.00665 -0.00325 D68 -2.67471 -0.00022 0.00000 -0.01046 -0.01044 -2.68515 D69 -1.84854 0.00001 0.00000 -0.00616 -0.00618 -1.85473 D70 -2.27267 -0.00024 0.00000 -0.00950 -0.00952 -2.28219 D71 -1.81918 -0.00006 0.00000 -0.00165 -0.00167 -1.82085 D72 2.68177 0.00005 0.00000 -0.00329 -0.00333 2.67844 D73 0.01695 -0.00031 0.00000 -0.02041 -0.02041 -0.00346 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.032167 0.001800 NO RMS Displacement 0.008243 0.001200 NO Predicted change in Energy=-1.558270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310403 2.657941 0.639321 2 1 0 -0.440445 3.040640 1.634087 3 6 0 0.149540 1.347095 0.492007 4 1 0 0.353024 0.778245 1.379656 5 6 0 -0.353853 3.527468 -0.414607 6 1 0 -0.532207 3.168326 -1.408216 7 1 0 -0.579040 4.565501 -0.262951 8 6 0 0.577219 0.870729 -0.715238 9 1 0 1.050367 -0.088394 -0.789317 10 1 0 0.150804 1.230879 -1.628427 11 6 0 2.328708 1.975121 -2.525445 12 6 0 1.575869 4.126446 -2.286590 13 8 0 1.788513 3.079651 -3.184771 14 8 0 1.244417 5.213361 -2.639261 15 8 0 2.709847 1.008237 -3.104792 16 6 0 2.271492 2.282591 -1.071875 17 1 0 2.889268 1.749032 -0.389288 18 6 0 1.817100 3.572758 -0.928092 19 1 0 2.014923 4.224543 -0.111408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073745 0.000000 3 C 1.396985 2.126153 0.000000 4 H 2.126379 2.410967 1.073740 0.000000 5 C 1.367015 2.107522 2.414411 3.358167 0.000000 6 H 2.121815 3.046364 2.718916 3.777347 1.071472 7 H 2.127215 2.437860 3.385103 4.232045 1.072949 8 C 2.411810 3.356111 1.366482 2.108886 2.831172 9 H 3.381576 4.229215 2.124596 2.437579 3.897012 10 H 2.718804 3.777407 2.123616 3.048661 2.646197 11 C 4.176948 5.109330 3.774679 4.537142 3.749874 12 C 3.778291 4.540507 4.180886 5.113430 2.754437 13 O 4.382575 5.309536 4.382543 5.309529 3.530451 14 O 4.438100 5.081434 5.094271 6.051159 3.216486 15 O 5.085452 6.042515 4.427975 5.071271 4.792691 16 C 3.120137 3.905313 2.797062 3.457395 2.978952 17 H 3.481673 4.104788 2.905915 3.241007 3.698826 18 C 2.796416 3.456070 3.122661 3.908775 2.231313 19 H 2.902581 3.236852 3.481877 4.106355 2.487759 6 7 8 9 10 6 H 0.000000 7 H 1.807187 0.000000 8 C 2.643860 3.897799 0.000000 9 H 3.673390 4.958907 1.072042 0.000000 10 H 2.066083 3.676534 1.070257 1.803828 0.000000 11 C 3.294962 4.503770 2.750318 2.984358 2.470183 12 C 2.476594 2.988564 3.750486 4.503649 3.293676 13 O 2.923996 4.043524 3.527771 4.039749 2.919291 14 O 2.975572 3.064566 4.796401 5.618590 4.251816 15 O 4.249149 5.616669 3.205774 3.052524 2.962757 16 C 2.959455 3.740530 2.234079 2.681894 2.431700 17 H 3.841758 4.469633 2.494641 2.630155 3.050104 18 C 2.431734 2.677580 2.980532 3.743150 2.958278 19 H 3.047159 2.620660 3.698604 4.471169 3.839050 11 12 13 14 15 11 C 0.000000 12 C 2.291729 0.000000 13 O 1.395174 1.395610 0.000000 14 O 3.416847 1.189798 2.268554 0.000000 15 O 1.189863 3.417395 2.268482 4.477418 0.000000 16 C 1.486835 2.315000 2.309308 3.478648 2.439035 17 H 2.220025 3.313137 3.285870 4.446290 2.820449 18 C 2.316404 1.486702 2.310103 2.438779 3.480200 19 H 3.314504 2.221218 3.287491 2.821610 4.448358 16 17 18 19 16 C 0.000000 17 H 1.064076 0.000000 18 C 1.375382 2.183079 0.000000 19 H 2.181628 2.640048 1.063452 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482054 -0.704325 -0.046648 2 1 0 3.250702 -1.213828 0.503365 3 6 0 2.486002 0.692654 -0.045349 4 1 0 3.257550 1.197129 0.505228 5 6 0 1.410286 -1.419954 -0.502630 6 1 0 0.795246 -1.034427 -1.290758 7 1 0 1.363799 -2.484107 -0.373644 8 6 0 1.417187 1.411210 -0.502061 9 1 0 1.376914 2.474783 -0.373749 10 1 0 0.797415 1.031653 -1.287725 11 6 0 -1.258972 1.149489 0.075797 12 6 0 -1.268850 -1.142217 0.073576 13 8 0 -1.818999 0.006847 -0.496261 14 8 0 -1.683020 -2.232666 -0.160957 15 8 0 -1.659459 2.244690 -0.160677 16 6 0 -0.135056 0.684884 0.931152 17 1 0 0.246645 1.315171 1.698811 18 6 0 -0.139041 -0.690488 0.927832 19 1 0 0.241897 -1.324863 1.691628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5519427 1.1369661 0.7358425 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.6622321631 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119819157 A.U. after 12 cycles Convg = 0.7344D-08 -V/T = 2.0021 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 -0.000094566 0.001071870 0.000745268 2 1 -0.000044068 -0.000015271 0.000066911 3 6 -0.000095049 0.000182487 -0.000187241 4 1 -0.000040411 -0.000123216 -0.000145606 5 6 -0.000939551 -0.000916177 -0.000143443 6 1 0.000213897 0.000362507 0.000042124 7 1 -0.000048490 -0.000047690 0.000023925 8 6 -0.000382441 -0.000744231 0.000721200 9 1 0.000517403 -0.000598465 -0.000109138 10 1 -0.000326345 0.000481819 -0.000365613 11 6 0.000039369 0.000061483 0.000061028 12 6 0.000172368 0.000278217 -0.000129667 13 8 -0.000178454 0.000140527 -0.000016435 14 8 -0.000166780 0.000107004 0.000011795 15 8 0.000189723 -0.000040037 -0.000034623 16 6 0.000481835 0.000914866 -0.000279493 17 1 -0.000408452 -0.000040431 0.000150553 18 6 0.001067251 -0.001383700 -0.000580974 19 1 0.000042760 0.000308437 0.000169429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383700 RMS 0.000443488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631550 RMS 0.000163297 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02085 -0.00238 0.00475 0.00495 0.00772 Eigenvalues --- 0.00971 0.01285 0.01523 0.01712 0.01860 Eigenvalues --- 0.01912 0.02257 0.02512 0.02931 0.03079 Eigenvalues --- 0.03204 0.03447 0.03627 0.04094 0.06710 Eigenvalues --- 0.07271 0.07898 0.08912 0.09427 0.10168 Eigenvalues --- 0.10303 0.12164 0.13860 0.13993 0.14984 Eigenvalues --- 0.17821 0.18888 0.21690 0.24305 0.25982 Eigenvalues --- 0.27845 0.28607 0.29305 0.30301 0.30754 Eigenvalues --- 0.32185 0.33635 0.34049 0.38148 0.39857 Eigenvalues --- 0.40663 0.42753 0.44581 0.55473 0.64049 Eigenvalues --- 0.65726 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R9 R16 1 -0.41238 -0.33985 -0.32655 -0.27214 -0.25104 D5 D9 D18 R15 R10 1 0.22792 0.18940 -0.18260 -0.17248 -0.15175 RFO step: Lambda0=2.163518053D-05 Lambda=-2.38341886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06451807 RMS(Int)= 0.00312163 Iteration 2 RMS(Cart)= 0.00287416 RMS(Int)= 0.00133651 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00133648 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 0.00006 0.00000 0.00025 0.00025 2.02933 R2 2.63992 0.00044 0.00000 -0.00177 -0.00091 2.63901 R3 2.58328 -0.00005 0.00000 0.00385 0.00421 2.58749 R4 2.02907 -0.00006 0.00000 -0.00076 -0.00076 2.02831 R5 2.58228 0.00023 0.00000 0.00313 0.00369 2.58596 R6 2.02479 -0.00004 0.00000 -0.01432 -0.01202 2.01277 R7 2.02758 -0.00014 0.00000 -0.00534 -0.00346 2.02412 R8 4.21657 0.00045 0.00000 0.03301 0.03004 4.24661 R9 4.70118 0.00030 0.00000 -0.06692 -0.06752 4.63367 R10 4.59531 -0.00007 0.00000 -0.01437 -0.01398 4.58133 R11 5.05989 0.00018 0.00000 0.05131 0.05128 5.11117 R12 2.02587 0.00057 0.00000 0.00491 0.00610 2.03197 R13 2.02249 0.00049 0.00000 0.01031 0.01160 2.03409 R14 4.22180 0.00030 0.00000 -0.04714 -0.04935 4.17245 R15 4.71419 0.00003 0.00000 0.06770 0.06710 4.78129 R16 5.06805 0.00020 0.00000 -0.06104 -0.06075 5.00729 R17 4.59525 0.00015 0.00000 -0.05511 -0.05459 4.54066 R18 2.63650 0.00018 0.00000 0.00534 0.00551 2.64201 R19 2.24852 0.00011 0.00000 -0.00010 -0.00010 2.24842 R20 2.80971 0.00007 0.00000 0.00879 0.00865 2.81836 R21 2.63732 -0.00011 0.00000 0.00042 0.00066 2.63798 R22 2.24839 0.00014 0.00000 0.00187 0.00187 2.25026 R23 2.80946 0.00018 0.00000 -0.00718 -0.00719 2.80226 R24 2.01081 -0.00009 0.00000 0.00097 0.00240 2.01321 R25 2.59909 -0.00063 0.00000 -0.00066 -0.00177 2.59733 R26 2.00963 0.00024 0.00000 -0.00003 0.00160 2.01123 A1 2.06236 0.00020 0.00000 0.00108 0.00031 2.06268 A2 2.07568 0.00026 0.00000 0.00592 0.00547 2.08115 A3 2.12471 -0.00047 0.00000 -0.00024 0.00020 2.12491 A4 2.06273 0.00008 0.00000 0.00844 0.00788 2.07062 A5 2.12154 0.00013 0.00000 -0.00123 -0.00069 2.12085 A6 2.07871 -0.00021 0.00000 -0.00713 -0.00737 2.07135 A7 2.10253 0.00042 0.00000 0.02341 0.02454 2.12707 A8 2.10956 -0.00018 0.00000 -0.01764 -0.01906 2.09050 A9 1.73089 0.00020 0.00000 0.01690 0.01389 1.74478 A10 1.62482 0.00006 0.00000 0.05540 0.05445 1.67928 A11 2.00470 -0.00017 0.00000 -0.00950 -0.00862 1.99608 A12 1.94490 -0.00023 0.00000 -0.03118 -0.03408 1.91082 A13 1.48221 -0.00007 0.00000 -0.02454 -0.02320 1.45901 A14 2.10723 0.00032 0.00000 0.01546 0.01428 2.12150 A15 2.10808 -0.00028 0.00000 -0.01974 -0.01810 2.08998 A16 1.72954 0.00007 0.00000 0.00918 0.00634 1.73589 A17 1.62272 0.00004 0.00000 -0.02564 -0.02616 1.59656 A18 2.00198 0.00007 0.00000 0.00767 0.00765 2.00963 A19 1.48567 -0.00011 0.00000 0.02462 0.02536 1.51103 A20 1.94150 -0.00013 0.00000 -0.00023 -0.00280 1.93870 A21 2.13796 0.00002 0.00000 0.00056 0.00095 2.13891 A22 1.85812 0.00003 0.00000 0.00094 0.00013 1.85825 A23 2.28680 -0.00005 0.00000 -0.00139 -0.00098 2.28583 A24 2.13754 0.00010 0.00000 0.00135 0.00163 2.13917 A25 1.85877 -0.00009 0.00000 -0.00402 -0.00459 1.85418 A26 2.28667 -0.00001 0.00000 0.00269 0.00298 2.28965 A27 1.92694 -0.00011 0.00000 -0.00236 -0.00274 1.92420 A28 1.62538 0.00013 0.00000 -0.02035 -0.02047 1.60491 A29 1.90242 0.00002 0.00000 -0.00386 -0.00590 1.89651 A30 0.71463 0.00019 0.00000 0.01389 0.01449 0.72912 A31 1.50846 0.00000 0.00000 -0.05558 -0.05467 1.45379 A32 1.32169 -0.00009 0.00000 0.08385 0.08484 1.40653 A33 2.30212 0.00015 0.00000 0.00688 0.00181 2.30393 A34 1.28739 0.00013 0.00000 0.00435 0.00526 1.29265 A35 2.02224 0.00004 0.00000 0.08453 0.08370 2.10594 A36 1.71278 -0.00012 0.00000 -0.05450 -0.05520 1.65758 A37 2.09566 0.00013 0.00000 0.00688 0.00590 2.10156 A38 1.88483 -0.00004 0.00000 -0.01342 -0.01410 1.87073 A39 2.20820 -0.00008 0.00000 -0.01313 -0.01243 2.19577 A40 1.63080 -0.00002 0.00000 0.01887 0.01861 1.64941 A41 1.90335 0.00003 0.00000 0.00461 0.00274 1.90609 A42 0.71690 -0.00009 0.00000 -0.01064 -0.00976 0.70714 A43 1.29196 0.00003 0.00000 -0.01395 -0.01263 1.27933 A44 1.71381 0.00007 0.00000 0.05798 0.05793 1.77174 A45 2.01892 -0.00014 0.00000 -0.07393 -0.07547 1.94345 A46 1.51447 -0.00014 0.00000 0.05600 0.05662 1.57109 A47 2.30421 0.00000 0.00000 -0.00605 -0.01127 2.29294 A48 1.31653 -0.00005 0.00000 -0.07904 -0.07735 1.23917 A49 1.88329 0.00021 0.00000 0.01405 0.01390 1.89719 A50 2.09862 -0.00021 0.00000 -0.00822 -0.00908 2.08954 A51 2.20651 0.00004 0.00000 0.01039 0.01074 2.21725 D1 0.00035 -0.00002 0.00000 0.00667 0.00675 0.00710 D2 -2.92464 0.00003 0.00000 0.00711 0.00854 -2.91610 D3 2.92373 -0.00001 0.00000 0.04306 0.04171 2.96544 D4 -0.00126 0.00003 0.00000 0.04350 0.04350 0.04224 D5 -2.80952 -0.00007 0.00000 0.04012 0.03963 -2.76989 D6 -0.07093 0.00007 0.00000 0.02718 0.02854 -0.04238 D7 1.86034 0.00002 0.00000 0.04992 0.04955 1.90989 D8 1.42891 0.00002 0.00000 0.03137 0.03248 1.46139 D9 0.55189 -0.00007 0.00000 0.00405 0.00495 0.55685 D10 -2.99270 0.00007 0.00000 -0.00889 -0.00614 -2.99883 D11 -1.06143 0.00002 0.00000 0.01385 0.01487 -1.04656 D12 -1.49286 0.00003 0.00000 -0.00470 -0.00220 -1.49505 D13 2.99556 -0.00020 0.00000 -0.01030 -0.01259 2.98296 D14 -0.54819 0.00013 0.00000 0.00130 0.00037 -0.54782 D15 1.06292 -0.00007 0.00000 -0.00751 -0.00865 1.05427 D16 1.49297 -0.00010 0.00000 -0.02393 -0.02648 1.46649 D17 0.07249 -0.00019 0.00000 -0.01174 -0.01264 0.05985 D18 2.81193 0.00014 0.00000 -0.00014 0.00032 2.81225 D19 -1.86014 -0.00007 0.00000 -0.00895 -0.00870 -1.86885 D20 -1.43009 -0.00009 0.00000 -0.02537 -0.02653 -1.45662 D21 2.82669 0.00051 0.00000 -0.09002 -0.09084 2.73584 D22 0.90196 0.00029 0.00000 -0.11337 -0.11381 0.78814 D23 -2.83244 0.00007 0.00000 -0.07672 -0.07546 -2.90790 D24 -0.90834 0.00007 0.00000 -0.09973 -0.09927 -1.00761 D25 -3.01677 0.00006 0.00000 0.05268 0.05210 -2.96467 D26 0.14831 0.00005 0.00000 0.04839 0.04792 0.19623 D27 1.85300 0.00000 0.00000 -0.08398 -0.08504 1.76796 D28 2.23638 0.00009 0.00000 -0.08689 -0.08861 2.14776 D29 1.54453 -0.00014 0.00000 -0.12407 -0.12351 1.42102 D30 -2.80341 -0.00004 0.00000 -0.02450 -0.02415 -2.82756 D31 -0.08668 -0.00006 0.00000 -0.06987 -0.06914 -0.15582 D32 -1.26234 -0.00001 0.00000 -0.08881 -0.08975 -1.35209 D33 -0.87896 0.00008 0.00000 -0.09172 -0.09332 -0.97228 D34 -1.57081 -0.00015 0.00000 -0.12890 -0.12822 -1.69902 D35 0.36443 -0.00006 0.00000 -0.02934 -0.02886 0.33558 D36 3.08117 -0.00007 0.00000 -0.07471 -0.07385 3.00732 D37 3.01088 0.00003 0.00000 -0.01124 -0.01064 3.00024 D38 -0.15033 -0.00001 0.00000 -0.01003 -0.00953 -0.15985 D39 -1.85035 -0.00007 0.00000 -0.04926 -0.04818 -1.89853 D40 -1.54211 -0.00004 0.00000 -0.08954 -0.09062 -1.63272 D41 -2.23526 0.00000 0.00000 -0.05327 -0.05125 -2.28651 D42 0.09203 0.00000 0.00000 -0.03468 -0.03523 0.05680 D43 2.80762 0.00010 0.00000 0.00276 0.00237 2.80999 D44 1.26931 -0.00011 0.00000 -0.04794 -0.04697 1.22234 D45 1.57756 -0.00007 0.00000 -0.08822 -0.08940 1.48815 D46 0.88440 -0.00004 0.00000 -0.05195 -0.05004 0.83436 D47 -3.07149 -0.00004 0.00000 -0.03336 -0.03402 -3.10551 D48 -0.35591 0.00006 0.00000 0.00408 0.00358 -0.35233 D49 0.00260 -0.00001 0.00000 0.12204 0.12201 0.12461 D50 -0.42487 -0.00003 0.00000 0.09666 0.09920 -0.32566 D51 0.03647 -0.00009 0.00000 0.18488 0.18412 0.22059 D52 -1.74742 -0.00009 0.00000 0.09321 0.09400 -1.65342 D53 1.85387 -0.00013 0.00000 0.05854 0.05898 1.91285 D54 -0.02888 0.00008 0.00000 0.18181 0.18179 0.15291 D55 -0.45634 0.00007 0.00000 0.15644 0.15898 -0.29737 D56 0.00500 0.00001 0.00000 0.24466 0.24389 0.24889 D57 -1.77889 0.00000 0.00000 0.15298 0.15377 -1.62512 D58 1.82239 -0.00003 0.00000 0.11831 0.11876 1.94115 D59 0.42924 0.00003 0.00000 0.10468 0.10265 0.53189 D60 0.00178 0.00001 0.00000 0.07930 0.07984 0.08162 D61 0.46312 -0.00004 0.00000 0.16752 0.16476 0.62788 D62 -1.32077 -0.00005 0.00000 0.07585 0.07464 -1.24614 D63 2.28051 -0.00009 0.00000 0.04117 0.03962 2.32013 D64 1.74677 0.00012 0.00000 0.09214 0.09126 1.83803 D65 1.31930 0.00011 0.00000 0.06676 0.06845 1.38775 D66 1.78064 0.00005 0.00000 0.15498 0.15337 1.93401 D67 -0.00325 0.00004 0.00000 0.06330 0.06324 0.06000 D68 -2.68515 0.00001 0.00000 0.02863 0.02823 -2.65692 D69 -1.85473 0.00018 0.00000 0.04926 0.04883 -1.80589 D70 -2.28219 0.00016 0.00000 0.02388 0.02603 -2.25617 D71 -1.82085 0.00010 0.00000 0.11210 0.11094 -1.70991 D72 2.67844 0.00010 0.00000 0.02043 0.02082 2.69926 D73 -0.00346 0.00006 0.00000 -0.01425 -0.01420 -0.01765 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.251642 0.001800 NO RMS Displacement 0.065000 0.001200 NO Predicted change in Energy=-7.198953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293845 2.649201 0.671586 2 1 0 -0.420603 2.986135 1.683327 3 6 0 0.132001 1.335783 0.462288 4 1 0 0.310262 0.710532 1.316300 5 6 0 -0.345307 3.561130 -0.348492 6 1 0 -0.558958 3.272005 -1.351100 7 1 0 -0.549376 4.590158 -0.132281 8 6 0 0.564911 0.911049 -0.764414 9 1 0 1.026295 -0.051235 -0.896098 10 1 0 0.148441 1.344596 -1.657283 11 6 0 2.382257 1.936415 -2.487761 12 6 0 1.540319 4.063264 -2.339628 13 8 0 1.783190 2.984963 -3.192264 14 8 0 1.166488 5.122144 -2.735857 15 8 0 2.843011 0.982334 -3.029137 16 6 0 2.273190 2.282298 -1.041116 17 1 0 2.892977 1.797947 -0.322624 18 6 0 1.815255 3.576053 -0.966307 19 1 0 1.994635 4.275399 -0.184345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073877 0.000000 3 C 1.396502 2.126022 0.000000 4 H 2.130502 2.418107 1.073336 0.000000 5 C 1.369242 2.112955 2.416063 3.365593 0.000000 6 H 2.132939 3.051001 2.741305 3.798908 1.065111 7 H 2.116321 2.426089 3.377684 4.229523 1.071116 8 C 2.412619 3.356882 1.368433 2.105807 2.832740 9 H 3.390097 4.239406 2.137473 2.446977 3.902608 10 H 2.705779 3.765386 2.119653 3.044736 2.621019 11 C 4.201316 5.133801 3.758617 4.501869 3.828286 12 C 3.798835 4.603215 4.156110 5.110740 2.787893 13 O 4.399563 5.350523 4.336125 5.260200 3.598543 14 O 4.456309 5.158544 5.063085 6.051067 3.228281 15 O 5.129684 6.072372 4.434472 5.037014 4.899124 16 C 3.107674 3.895446 2.782230 3.446874 2.995274 17 H 3.445130 4.051598 2.907348 3.246376 3.687271 18 C 2.826668 3.516764 3.145320 3.960619 2.247209 19 H 2.935010 3.314178 3.539617 4.218688 2.452031 6 7 8 9 10 6 H 0.000000 7 H 1.795310 0.000000 8 C 2.679812 3.895776 0.000000 9 H 3.709983 4.960714 1.075271 0.000000 10 H 2.075829 3.653252 1.076394 1.816143 0.000000 11 C 3.424405 4.602729 2.706297 2.884922 2.455581 12 C 2.451580 3.084935 3.656389 4.390570 3.129548 13 O 2.992982 4.169054 3.417569 3.881207 2.778377 14 O 2.884048 3.163196 4.688475 5.492560 4.058277 15 O 4.430778 5.737286 3.213065 2.986398 3.045311 16 C 3.016069 3.757536 2.207964 2.649746 2.402811 17 H 3.891846 4.436493 2.530151 2.689396 3.085340 18 C 2.424335 2.704717 2.950655 3.712762 2.869689 19 H 2.981436 2.563938 3.701276 4.490439 3.763985 11 12 13 14 15 11 C 0.000000 12 C 2.292224 0.000000 13 O 1.398092 1.395961 0.000000 14 O 3.418848 1.190787 2.270720 0.000000 15 O 1.189812 3.415341 2.271641 4.476022 0.000000 16 C 1.491412 2.322730 2.315443 3.487358 2.442709 17 H 2.228862 3.321092 3.297798 4.455867 2.827178 18 C 2.307536 1.482895 2.303324 2.437746 3.469715 19 H 3.305575 2.212838 3.279865 2.813009 4.433606 16 17 18 19 16 C 0.000000 17 H 1.065347 0.000000 18 C 1.374446 2.176574 0.000000 19 H 2.187260 2.638922 1.064297 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547623 -0.527367 0.001860 2 1 0 3.374154 -0.913954 0.568083 3 6 0 2.415291 0.858365 -0.109736 4 1 0 3.145022 1.484841 0.366783 5 6 0 1.555321 -1.380636 -0.400748 6 1 0 0.909849 -1.148073 -1.215452 7 1 0 1.631907 -2.426419 -0.182204 8 6 0 1.266065 1.431431 -0.582476 9 1 0 1.106355 2.493726 -0.535261 10 1 0 0.672011 0.911713 -1.314334 11 6 0 -1.330856 1.084974 0.095766 12 6 0 -1.190464 -1.202446 0.047867 13 8 0 -1.798131 -0.080659 -0.518738 14 8 0 -1.529169 -2.314300 -0.211042 15 8 0 -1.826801 2.150208 -0.091226 16 6 0 -0.160172 0.683961 0.928232 17 1 0 0.192200 1.321254 1.705828 18 6 0 -0.116479 -0.689784 0.932576 19 1 0 0.283344 -1.316070 1.694570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5543757 1.1347705 0.7362479 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.6849492477 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119095351 A.U. after 15 cycles Convg = 0.5687D-08 -V/T = 2.0022 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 -0.002929378 -0.001336316 -0.003462641 2 1 0.000882290 0.000601200 -0.000426833 3 6 0.002281974 -0.000957707 0.001001701 4 1 0.000258904 0.000686165 0.000880613 5 6 0.000205287 0.000438640 0.006585448 6 1 -0.001106426 -0.003188573 -0.003113313 7 1 0.000286722 0.002059938 -0.000376484 8 6 -0.000509222 0.002702033 -0.004479211 9 1 -0.002087526 0.001108127 0.000878301 10 1 0.001634417 -0.002762158 0.002162518 11 6 0.000367047 -0.001100563 0.000262002 12 6 0.000944571 -0.000332796 -0.000986963 13 8 0.001446741 -0.001323628 0.000181873 14 8 0.000129168 -0.001603323 0.000485632 15 8 -0.000886586 0.000350963 0.000137763 16 6 0.002054262 0.002677637 -0.005259847 17 1 -0.001499019 -0.001143547 -0.000890998 18 6 -0.003104601 0.004034883 0.006360744 19 1 0.001631375 -0.000910975 0.000059694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585448 RMS 0.002194612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002973869 RMS 0.000824780 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01869 0.00093 0.00478 0.00521 0.00792 Eigenvalues --- 0.00977 0.01167 0.01528 0.01772 0.01875 Eigenvalues --- 0.01927 0.02167 0.02560 0.02937 0.03086 Eigenvalues --- 0.03217 0.03474 0.03597 0.04121 0.06717 Eigenvalues --- 0.07313 0.07969 0.09125 0.09688 0.09961 Eigenvalues --- 0.10589 0.12422 0.13954 0.14024 0.15049 Eigenvalues --- 0.18004 0.18881 0.21694 0.24329 0.25976 Eigenvalues --- 0.27584 0.28614 0.29433 0.30597 0.30694 Eigenvalues --- 0.32207 0.33771 0.34110 0.38169 0.39911 Eigenvalues --- 0.40671 0.43002 0.44653 0.55457 0.64055 Eigenvalues --- 0.65764 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R15 1 -0.38876 -0.35755 -0.32799 -0.28092 -0.25008 R9 D5 D9 D18 D48 1 -0.21656 0.20741 0.19624 -0.18166 -0.14780 RFO step: Lambda0=6.132445779D-06 Lambda=-1.14370463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03118124 RMS(Int)= 0.00071216 Iteration 2 RMS(Cart)= 0.00067804 RMS(Int)= 0.00040498 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00040498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 -0.00032 0.00000 -0.00028 -0.00028 2.02905 R2 2.63901 -0.00018 0.00000 -0.00151 -0.00144 2.63757 R3 2.58749 -0.00286 0.00000 -0.00401 -0.00394 2.58355 R4 2.02831 0.00034 0.00000 0.00057 0.00057 2.02889 R5 2.58596 0.00105 0.00000 -0.00097 -0.00095 2.58501 R6 2.01277 0.00297 0.00000 0.00943 0.01030 2.02307 R7 2.02412 0.00169 0.00000 0.00209 0.00262 2.02673 R8 4.24661 0.00024 0.00000 -0.02145 -0.02235 4.22426 R9 4.63367 0.00001 0.00000 0.03979 0.03949 4.67315 R10 4.58133 0.00121 0.00000 0.01743 0.01759 4.59892 R11 5.11117 -0.00006 0.00000 -0.04256 -0.04257 5.06860 R12 2.03197 -0.00162 0.00000 -0.00534 -0.00514 2.02683 R13 2.03409 -0.00291 0.00000 -0.00966 -0.00933 2.02476 R14 4.17245 -0.00016 0.00000 0.02213 0.02168 4.19412 R15 4.78129 -0.00039 0.00000 -0.05375 -0.05397 4.72732 R16 5.00729 0.00007 0.00000 0.03416 0.03429 5.04159 R17 4.54066 0.00002 0.00000 0.03483 0.03499 4.57565 R18 2.64201 -0.00175 0.00000 -0.00561 -0.00558 2.63643 R19 2.24842 -0.00069 0.00000 -0.00001 -0.00001 2.24841 R20 2.81836 -0.00095 0.00000 -0.00780 -0.00786 2.81050 R21 2.63798 0.00074 0.00000 0.00065 0.00073 2.63872 R22 2.25026 -0.00163 0.00000 -0.00191 -0.00191 2.24835 R23 2.80226 0.00027 0.00000 0.00721 0.00723 2.80949 R24 2.01321 -0.00098 0.00000 -0.00230 -0.00190 2.01131 R25 2.59733 0.00082 0.00000 0.00387 0.00372 2.60104 R26 2.01123 -0.00036 0.00000 -0.00162 -0.00105 2.01017 A1 2.06268 0.00037 0.00000 0.00156 0.00125 2.06393 A2 2.08115 -0.00077 0.00000 -0.00369 -0.00388 2.07727 A3 2.12491 0.00031 0.00000 -0.00205 -0.00193 2.12299 A4 2.07062 -0.00083 0.00000 -0.00521 -0.00536 2.06526 A5 2.12085 0.00005 0.00000 0.00029 0.00044 2.12129 A6 2.07135 0.00085 0.00000 0.00543 0.00535 2.07670 A7 2.12707 -0.00212 0.00000 -0.02088 -0.02032 2.10675 A8 2.09050 0.00150 0.00000 0.01535 0.01455 2.10505 A9 1.74478 0.00004 0.00000 -0.00740 -0.00817 1.73661 A10 1.67928 -0.00003 0.00000 -0.02932 -0.02949 1.64979 A11 1.99608 0.00082 0.00000 0.00640 0.00686 2.00293 A12 1.91082 0.00031 0.00000 0.02827 0.02724 1.93806 A13 1.45901 -0.00026 0.00000 0.00635 0.00682 1.46583 A14 2.12150 -0.00103 0.00000 -0.01349 -0.01393 2.10758 A15 2.08998 0.00151 0.00000 0.01583 0.01627 2.10625 A16 1.73589 -0.00054 0.00000 -0.00653 -0.00724 1.72865 A17 1.59656 -0.00031 0.00000 0.00521 0.00522 1.60178 A18 2.00963 -0.00071 0.00000 -0.00640 -0.00635 2.00328 A19 1.51103 0.00033 0.00000 -0.00968 -0.00963 1.50140 A20 1.93870 0.00033 0.00000 0.01129 0.01052 1.94922 A21 2.13891 -0.00003 0.00000 -0.00009 0.00004 2.13896 A22 1.85825 -0.00047 0.00000 -0.00089 -0.00115 1.85710 A23 2.28583 0.00050 0.00000 0.00097 0.00109 2.28692 A24 2.13917 -0.00048 0.00000 -0.00251 -0.00244 2.13672 A25 1.85418 0.00074 0.00000 0.00508 0.00494 1.85912 A26 2.28965 -0.00026 0.00000 -0.00267 -0.00261 2.28705 A27 1.92420 0.00023 0.00000 0.00282 0.00260 1.92680 A28 1.60491 -0.00067 0.00000 0.01248 0.01236 1.61727 A29 1.89651 -0.00047 0.00000 -0.00014 -0.00061 1.89591 A30 0.72912 -0.00105 0.00000 -0.00996 -0.00979 0.71933 A31 1.45379 -0.00061 0.00000 0.02755 0.02776 1.48154 A32 1.40653 -0.00006 0.00000 -0.05136 -0.05121 1.35532 A33 2.30393 -0.00085 0.00000 -0.00361 -0.00491 2.29901 A34 1.29265 -0.00024 0.00000 0.00123 0.00133 1.29398 A35 2.10594 -0.00075 0.00000 -0.05266 -0.05280 2.05315 A36 1.65758 0.00063 0.00000 0.02624 0.02605 1.68363 A37 2.10156 -0.00166 0.00000 -0.00659 -0.00698 2.09458 A38 1.87073 0.00181 0.00000 0.01390 0.01364 1.88438 A39 2.19577 0.00021 0.00000 0.00966 0.00963 2.20540 A40 1.64941 0.00104 0.00000 0.00017 0.00009 1.64951 A41 1.90609 0.00014 0.00000 0.00239 0.00198 1.90806 A42 0.70714 0.00103 0.00000 0.00748 0.00775 0.71489 A43 1.27933 0.00063 0.00000 0.01549 0.01576 1.29509 A44 1.77174 -0.00104 0.00000 -0.02951 -0.02929 1.74245 A45 1.94345 0.00096 0.00000 0.04738 0.04677 1.99022 A46 1.57109 0.00104 0.00000 -0.02030 -0.02007 1.55102 A47 2.29294 0.00070 0.00000 0.01357 0.01224 2.30518 A48 1.23917 0.00006 0.00000 0.04403 0.04454 1.28371 A49 1.89719 -0.00223 0.00000 -0.01410 -0.01415 1.88304 A50 2.08954 0.00196 0.00000 0.00930 0.00871 2.09825 A51 2.21725 -0.00003 0.00000 -0.01022 -0.01034 2.20691 D1 0.00710 0.00046 0.00000 0.00323 0.00329 0.01039 D2 -2.91610 0.00003 0.00000 -0.00008 0.00033 -2.91576 D3 2.96544 -0.00011 0.00000 -0.02343 -0.02378 2.94165 D4 0.04224 -0.00054 0.00000 -0.02674 -0.02674 0.01549 D5 -2.76989 -0.00076 0.00000 -0.02139 -0.02153 -2.79142 D6 -0.04238 0.00002 0.00000 -0.01725 -0.01678 -0.05916 D7 1.90989 -0.00029 0.00000 -0.03389 -0.03402 1.87587 D8 1.46139 -0.00019 0.00000 -0.02543 -0.02511 1.43628 D9 0.55685 -0.00031 0.00000 0.00501 0.00522 0.56207 D10 -2.99883 0.00047 0.00000 0.00914 0.00997 -2.98886 D11 -1.04656 0.00017 0.00000 -0.00749 -0.00727 -1.05383 D12 -1.49505 0.00027 0.00000 0.00096 0.00164 -1.49342 D13 2.98296 0.00085 0.00000 0.01532 0.01478 2.99775 D14 -0.54782 0.00000 0.00000 0.00184 0.00158 -0.54624 D15 1.05427 0.00079 0.00000 0.01280 0.01248 1.06675 D16 1.46649 0.00065 0.00000 0.02339 0.02279 1.48928 D17 0.05985 0.00062 0.00000 0.01330 0.01311 0.07296 D18 2.81225 -0.00022 0.00000 -0.00018 -0.00009 2.81216 D19 -1.86885 0.00057 0.00000 0.01077 0.01081 -1.85804 D20 -1.45662 0.00042 0.00000 0.02136 0.02112 -1.43551 D21 2.73584 -0.00178 0.00000 0.04305 0.04272 2.77856 D22 0.78814 0.00017 0.00000 0.05771 0.05756 0.84570 D23 -2.90790 -0.00143 0.00000 0.02478 0.02515 -2.88275 D24 -1.00761 0.00018 0.00000 0.04418 0.04421 -0.96339 D25 -2.96467 -0.00061 0.00000 -0.03340 -0.03330 -2.99797 D26 0.19623 -0.00045 0.00000 -0.03273 -0.03264 0.16359 D27 1.76796 -0.00012 0.00000 0.04713 0.04697 1.81493 D28 2.14776 -0.00054 0.00000 0.04733 0.04712 2.19489 D29 1.42102 0.00042 0.00000 0.06581 0.06594 1.48697 D30 -2.82756 -0.00053 0.00000 0.00553 0.00579 -2.82177 D31 -0.15582 0.00033 0.00000 0.04091 0.04106 -0.11476 D32 -1.35209 0.00007 0.00000 0.04790 0.04773 -1.30436 D33 -0.97228 -0.00034 0.00000 0.04810 0.04788 -0.92440 D34 -1.69902 0.00061 0.00000 0.06658 0.06670 -1.63232 D35 0.33558 -0.00034 0.00000 0.00631 0.00655 0.34213 D36 3.00732 0.00052 0.00000 0.04169 0.04182 3.04914 D37 3.00024 0.00009 0.00000 0.01660 0.01658 3.01682 D38 -0.15985 0.00013 0.00000 0.01156 0.01156 -0.14829 D39 -1.89853 -0.00002 0.00000 0.01572 0.01599 -1.88254 D40 -1.63272 0.00040 0.00000 0.03892 0.03842 -1.59430 D41 -2.28651 -0.00048 0.00000 0.01449 0.01506 -2.27145 D42 0.05680 0.00004 0.00000 0.01523 0.01506 0.07186 D43 2.80999 -0.00074 0.00000 -0.02258 -0.02289 2.78709 D44 1.22234 0.00002 0.00000 0.01010 0.01039 1.23274 D45 1.48815 0.00044 0.00000 0.03330 0.03283 1.52098 D46 0.83436 -0.00044 0.00000 0.00886 0.00947 0.84383 D47 -3.10551 0.00009 0.00000 0.00961 0.00946 -3.09605 D48 -0.35233 -0.00070 0.00000 -0.02820 -0.02849 -0.38082 D49 0.12461 0.00025 0.00000 -0.05815 -0.05808 0.06653 D50 -0.32566 0.00003 0.00000 -0.04743 -0.04650 -0.37216 D51 0.22059 -0.00038 0.00000 -0.08921 -0.08959 0.13100 D52 -1.65342 -0.00005 0.00000 -0.05332 -0.05297 -1.70639 D53 1.91285 0.00030 0.00000 -0.01742 -0.01732 1.89553 D54 0.15291 -0.00047 0.00000 -0.08932 -0.08919 0.06372 D55 -0.29737 -0.00069 0.00000 -0.07860 -0.07760 -0.37497 D56 0.24889 -0.00110 0.00000 -0.12037 -0.12070 0.12819 D57 -1.62512 -0.00077 0.00000 -0.08449 -0.08408 -1.70920 D58 1.94115 -0.00041 0.00000 -0.04859 -0.04843 1.89272 D59 0.53189 0.00008 0.00000 -0.04809 -0.04866 0.48324 D60 0.08162 -0.00013 0.00000 -0.03737 -0.03707 0.04455 D61 0.62788 -0.00054 0.00000 -0.07914 -0.08016 0.54771 D62 -1.24614 -0.00021 0.00000 -0.04326 -0.04355 -1.28969 D63 2.32013 0.00014 0.00000 -0.00736 -0.00790 2.31223 D64 1.83803 0.00003 0.00000 -0.03892 -0.03915 1.79888 D65 1.38775 -0.00019 0.00000 -0.02820 -0.02756 1.36019 D66 1.93401 -0.00060 0.00000 -0.06998 -0.07066 1.86335 D67 0.06000 -0.00027 0.00000 -0.03409 -0.03404 0.02595 D68 -2.65692 0.00009 0.00000 0.00180 0.00161 -2.65531 D69 -1.80589 0.00034 0.00000 -0.00660 -0.00664 -1.81253 D70 -2.25617 0.00013 0.00000 0.00412 0.00494 -2.25122 D71 -1.70991 -0.00028 0.00000 -0.03765 -0.03815 -1.74806 D72 2.69926 0.00005 0.00000 -0.00176 -0.00153 2.69773 D73 -0.01765 0.00040 0.00000 0.03413 0.03412 0.01646 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.119740 0.001800 NO RMS Displacement 0.031231 0.001200 NO Predicted change in Energy=-6.522508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301013 2.653169 0.658817 2 1 0 -0.418975 3.014227 1.663113 3 6 0 0.144636 1.343223 0.475702 4 1 0 0.342316 0.745979 1.345717 5 6 0 -0.353329 3.544245 -0.376733 6 1 0 -0.559387 3.212515 -1.373526 7 1 0 -0.563496 4.580245 -0.195645 8 6 0 0.566937 0.895210 -0.745844 9 1 0 1.028424 -0.067643 -0.847366 10 1 0 0.143316 1.287577 -1.648406 11 6 0 2.362834 1.955652 -2.505034 12 6 0 1.560912 4.094694 -2.316476 13 8 0 1.802530 3.033443 -3.191209 14 8 0 1.202046 5.164142 -2.694709 15 8 0 2.786326 0.992930 -3.061325 16 6 0 2.269222 2.284768 -1.057680 17 1 0 2.878178 1.768401 -0.353863 18 6 0 1.808370 3.576832 -0.945009 19 1 0 2.005298 4.250563 -0.145730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 C 1.395741 2.125996 0.000000 4 H 2.126753 2.413556 1.073641 0.000000 5 C 1.367157 2.108602 2.412284 3.358727 0.000000 6 H 2.123686 3.046344 2.722048 3.780364 1.070560 7 H 2.124294 2.434806 3.380898 4.230590 1.072501 8 C 2.411811 3.356387 1.367929 2.108875 2.828519 9 H 3.382131 4.230295 2.126531 2.437692 3.895699 10 H 2.717636 3.776724 2.124837 3.049213 2.637491 11 C 4.194349 5.121767 3.765668 4.513767 3.798794 12 C 3.794354 4.574329 4.168055 5.109846 2.780272 13 O 4.403658 5.338529 4.364824 5.286626 3.581888 14 O 4.450877 5.122544 5.076322 6.048500 3.227425 15 O 5.111507 6.056394 4.428520 5.045413 4.855272 16 C 3.112586 3.893742 2.784175 3.443422 2.987933 17 H 3.451896 4.060972 2.888114 3.219397 3.687381 18 C 2.806226 3.475614 3.126570 3.925617 2.235383 19 H 2.918567 3.267650 3.507259 4.155964 2.472927 6 7 8 9 10 6 H 0.000000 7 H 1.805022 0.000000 8 C 2.651885 3.893595 0.000000 9 H 3.682042 4.955988 1.072550 0.000000 10 H 2.067544 3.667664 1.071459 1.806019 0.000000 11 C 3.376299 4.559076 2.728467 2.936365 2.471113 12 C 2.482551 3.040854 3.700212 4.445996 3.214934 13 O 2.985748 4.118747 3.475420 3.963531 2.860294 14 O 2.942281 3.115028 4.735527 5.551072 4.152519 15 O 4.355344 5.683507 3.208845 3.019378 3.011421 16 C 2.993577 3.746547 2.219434 2.667893 2.421327 17 H 3.865492 4.447091 2.501589 2.652582 3.063740 18 C 2.433644 2.682188 2.961743 3.728278 2.916824 19 H 3.026984 2.590344 3.699650 4.482575 3.808451 11 12 13 14 15 11 C 0.000000 12 C 2.292190 0.000000 13 O 1.395138 1.396349 0.000000 14 O 3.417281 1.189775 2.268693 0.000000 15 O 1.189806 3.417218 2.269013 4.476981 0.000000 16 C 1.487251 2.315621 2.308736 3.479874 2.439433 17 H 2.219951 3.316426 3.287535 4.451970 2.817826 18 C 2.317183 1.486720 2.311000 2.438981 3.480193 19 H 3.310705 2.221241 3.285945 2.824382 4.441044 16 17 18 19 16 C 0.000000 17 H 1.064340 0.000000 18 C 1.376412 2.182743 0.000000 19 H 2.183039 2.639388 1.063739 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523105 -0.603859 -0.017415 2 1 0 3.319226 -1.045436 0.551873 3 6 0 2.445732 0.788531 -0.075369 4 1 0 3.190485 1.362233 0.443199 5 6 0 1.497386 -1.397718 -0.449624 6 1 0 0.872099 -1.089048 -1.261928 7 1 0 1.512777 -2.455182 -0.271316 8 6 0 1.331800 1.424122 -0.551192 9 1 0 1.230955 2.488808 -0.469715 10 1 0 0.728345 0.972862 -1.312920 11 6 0 -1.302379 1.112852 0.088137 12 6 0 -1.226752 -1.177928 0.060941 13 8 0 -1.818193 -0.043279 -0.498129 14 8 0 -1.596319 -2.280230 -0.191874 15 8 0 -1.753772 2.193438 -0.122142 16 6 0 -0.150550 0.681730 0.924402 17 1 0 0.221913 1.322361 1.688393 18 6 0 -0.118335 -0.694305 0.925729 19 1 0 0.270426 -1.316570 1.695918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5544971 1.1347644 0.7351727 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.6242715640 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119743200 A.U. after 13 cycles Convg = 0.8579D-08 -V/T = 2.0022 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 -0.000452968 -0.000191160 0.000460026 2 1 0.000181238 0.000012588 0.000027827 3 6 -0.000184616 -0.000065853 0.000370627 4 1 0.000110652 0.000049582 0.000022112 5 6 0.000092238 0.000229925 -0.000391366 6 1 0.000093222 -0.000143153 -0.000302180 7 1 -0.000154683 0.000406531 -0.000151346 8 6 0.000390267 -0.000004823 -0.000245051 9 1 0.000109699 -0.000375265 -0.000040702 10 1 -0.000113733 -0.000014290 0.000156225 11 6 0.000122498 0.000248767 0.000060791 12 6 -0.000108534 -0.000318572 0.000136077 13 8 0.000085007 0.000188708 0.000063379 14 8 0.000006058 0.000216992 -0.000076793 15 8 -0.000167276 -0.000186361 0.000001611 16 6 0.000039021 0.000279842 -0.000591562 17 1 -0.000242802 0.000049595 -0.000142316 18 6 -0.000031507 -0.000501045 0.000603749 19 1 0.000226218 0.000117992 0.000038893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603749 RMS 0.000236912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000594603 RMS 0.000104061 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01979 0.00079 0.00482 0.00521 0.00710 Eigenvalues --- 0.00977 0.01166 0.01545 0.01779 0.01874 Eigenvalues --- 0.01931 0.02183 0.02577 0.02978 0.03090 Eigenvalues --- 0.03221 0.03468 0.03601 0.04123 0.06728 Eigenvalues --- 0.07332 0.07915 0.09280 0.09458 0.10099 Eigenvalues --- 0.10407 0.12441 0.13918 0.14006 0.15047 Eigenvalues --- 0.18145 0.18899 0.21704 0.24322 0.25980 Eigenvalues --- 0.27800 0.28619 0.29375 0.30539 0.30708 Eigenvalues --- 0.32220 0.33914 0.34077 0.38173 0.39926 Eigenvalues --- 0.40671 0.42981 0.44762 0.55492 0.64055 Eigenvalues --- 0.65770 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R15 1 -0.39672 -0.35417 -0.32945 -0.27999 -0.25853 R9 D5 D9 D18 D48 1 -0.20967 0.19687 0.18968 -0.18465 -0.15641 RFO step: Lambda0=1.234525312D-10 Lambda=-1.83320079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03823245 RMS(Int)= 0.00081241 Iteration 2 RMS(Cart)= 0.00085337 RMS(Int)= 0.00037591 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00037591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02905 0.00001 0.00000 -0.00009 -0.00009 2.02896 R2 2.63757 0.00023 0.00000 0.00179 0.00226 2.63983 R3 2.58355 0.00059 0.00000 0.00311 0.00337 2.58692 R4 2.02889 0.00001 0.00000 -0.00003 -0.00003 2.02885 R5 2.58501 0.00049 0.00000 0.00048 0.00071 2.58572 R6 2.02307 0.00020 0.00000 0.00173 0.00214 2.02520 R7 2.02673 0.00030 0.00000 0.00136 0.00186 2.02860 R8 4.22426 -0.00003 0.00000 -0.01632 -0.01713 4.20713 R9 4.67315 0.00004 0.00000 0.03337 0.03327 4.70643 R10 4.59892 -0.00004 0.00000 -0.01120 -0.01113 4.58779 R11 5.06860 0.00010 0.00000 -0.00885 -0.00882 5.05978 R12 2.02683 0.00025 0.00000 0.00150 0.00192 2.02874 R13 2.02476 0.00000 0.00000 0.00040 0.00057 2.02533 R14 4.19412 0.00003 0.00000 0.01168 0.01101 4.20513 R15 4.72732 -0.00018 0.00000 -0.04006 -0.04012 4.68720 R16 5.04159 0.00012 0.00000 0.00843 0.00849 5.05008 R17 4.57565 0.00005 0.00000 0.01345 0.01353 4.58917 R18 2.63643 0.00000 0.00000 0.00151 0.00150 2.63793 R19 2.24841 0.00009 0.00000 0.00056 0.00056 2.24897 R20 2.81050 -0.00007 0.00000 0.00130 0.00130 2.81180 R21 2.63872 -0.00016 0.00000 -0.00304 -0.00306 2.63566 R22 2.24835 0.00022 0.00000 0.00154 0.00154 2.24989 R23 2.80949 -0.00009 0.00000 -0.00160 -0.00160 2.80789 R24 2.01131 -0.00017 0.00000 -0.00159 -0.00126 2.01005 R25 2.60104 -0.00017 0.00000 -0.00132 -0.00178 2.59926 R26 2.01017 0.00013 0.00000 0.00165 0.00204 2.01222 A1 2.06393 0.00001 0.00000 -0.00032 -0.00050 2.06343 A2 2.07727 0.00006 0.00000 0.00070 0.00063 2.07790 A3 2.12299 -0.00009 0.00000 -0.00163 -0.00148 2.12151 A4 2.06526 0.00002 0.00000 -0.00026 -0.00041 2.06485 A5 2.12129 -0.00007 0.00000 0.00019 0.00031 2.12160 A6 2.07670 0.00004 0.00000 0.00003 -0.00002 2.07668 A7 2.10675 -0.00007 0.00000 -0.00080 -0.00048 2.10627 A8 2.10505 0.00009 0.00000 0.00237 0.00227 2.10731 A9 1.73661 0.00000 0.00000 -0.00634 -0.00729 1.72932 A10 1.64979 -0.00005 0.00000 -0.02840 -0.02869 1.62109 A11 2.00293 0.00001 0.00000 -0.00091 -0.00098 2.00196 A12 1.93806 0.00000 0.00000 0.00812 0.00753 1.94559 A13 1.46583 0.00001 0.00000 0.02196 0.02227 1.48810 A14 2.10758 0.00011 0.00000 0.00295 0.00308 2.11066 A15 2.10625 -0.00013 0.00000 -0.00558 -0.00539 2.10087 A16 1.72865 0.00001 0.00000 0.00408 0.00315 1.73180 A17 1.60178 0.00000 0.00000 0.02331 0.02303 1.62481 A18 2.00328 0.00002 0.00000 0.00090 0.00073 2.00401 A19 1.50140 0.00003 0.00000 -0.01967 -0.01943 1.48197 A20 1.94922 0.00002 0.00000 -0.00008 -0.00046 1.94876 A21 2.13896 0.00004 0.00000 -0.00096 -0.00091 2.13805 A22 1.85710 0.00001 0.00000 0.00174 0.00160 1.85870 A23 2.28692 -0.00005 0.00000 -0.00087 -0.00080 2.28612 A24 2.13672 -0.00002 0.00000 0.00137 0.00143 2.13815 A25 1.85912 0.00003 0.00000 -0.00040 -0.00054 1.85858 A26 2.28705 -0.00001 0.00000 -0.00088 -0.00081 2.28624 A27 1.92680 -0.00005 0.00000 0.00050 0.00047 1.92727 A28 1.61727 0.00002 0.00000 0.01913 0.01914 1.63642 A29 1.89591 0.00006 0.00000 0.00747 0.00679 1.90270 A30 0.71933 0.00004 0.00000 -0.00100 -0.00094 0.71839 A31 1.48154 -0.00004 0.00000 0.03675 0.03694 1.51848 A32 1.35532 -0.00005 0.00000 -0.04105 -0.04075 1.31457 A33 2.29901 0.00011 0.00000 0.00711 0.00566 2.30468 A34 1.29398 0.00006 0.00000 0.00296 0.00337 1.29735 A35 2.05315 -0.00005 0.00000 -0.03509 -0.03519 2.01796 A36 1.68363 0.00001 0.00000 0.02893 0.02863 1.71227 A37 2.09458 0.00005 0.00000 0.00436 0.00417 2.09875 A38 1.88438 -0.00002 0.00000 -0.00229 -0.00238 1.88199 A39 2.20540 -0.00002 0.00000 0.00099 0.00132 2.20672 A40 1.64951 -0.00007 0.00000 -0.02078 -0.02080 1.62871 A41 1.90806 0.00010 0.00000 -0.00306 -0.00374 1.90433 A42 0.71489 0.00009 0.00000 0.00185 0.00200 0.71689 A43 1.29509 -0.00005 0.00000 -0.00403 -0.00349 1.29160 A44 1.74245 -0.00001 0.00000 -0.03003 -0.03017 1.71228 A45 1.99022 0.00009 0.00000 0.03701 0.03676 2.02698 A46 1.55102 -0.00017 0.00000 -0.04244 -0.04216 1.50887 A47 2.30518 0.00016 0.00000 0.00171 -0.00001 2.30518 A48 1.28371 0.00002 0.00000 0.04060 0.04093 1.32464 A49 1.88304 0.00003 0.00000 0.00303 0.00308 1.88612 A50 2.09825 -0.00003 0.00000 -0.00553 -0.00578 2.09248 A51 2.20691 -0.00002 0.00000 -0.00086 -0.00063 2.20628 D1 0.01039 0.00000 0.00000 -0.01054 -0.01051 -0.00012 D2 -2.91576 0.00005 0.00000 -0.01031 -0.00987 -2.92564 D3 2.94165 -0.00012 0.00000 -0.01727 -0.01765 2.92400 D4 0.01549 -0.00007 0.00000 -0.01704 -0.01701 -0.00151 D5 -2.79142 -0.00012 0.00000 -0.01677 -0.01693 -2.80834 D6 -0.05916 -0.00005 0.00000 -0.01512 -0.01482 -0.07398 D7 1.87587 -0.00004 0.00000 -0.01456 -0.01461 1.86126 D8 1.43628 -0.00006 0.00000 -0.00619 -0.00580 1.43048 D9 0.56207 0.00001 0.00000 -0.00986 -0.00960 0.55247 D10 -2.98886 0.00008 0.00000 -0.00821 -0.00749 -2.99635 D11 -1.05383 0.00008 0.00000 -0.00765 -0.00728 -1.06111 D12 -1.49342 0.00007 0.00000 0.00072 0.00153 -1.49189 D13 2.99775 -0.00002 0.00000 -0.00202 -0.00267 2.99508 D14 -0.54624 -0.00002 0.00000 -0.00685 -0.00707 -0.55331 D15 1.06675 -0.00003 0.00000 -0.00364 -0.00403 1.06272 D16 1.48928 -0.00005 0.00000 0.00703 0.00624 1.49552 D17 0.07296 0.00004 0.00000 -0.00176 -0.00198 0.07098 D18 2.81216 0.00003 0.00000 -0.00658 -0.00638 2.80578 D19 -1.85804 0.00003 0.00000 -0.00338 -0.00334 -1.86138 D20 -1.43551 0.00000 0.00000 0.00730 0.00693 -1.42858 D21 2.77856 0.00014 0.00000 0.05965 0.05944 2.83800 D22 0.84570 0.00011 0.00000 0.06545 0.06515 0.91085 D23 -2.88275 0.00000 0.00000 0.05513 0.05525 -2.82750 D24 -0.96339 0.00000 0.00000 0.06115 0.06129 -0.90210 D25 -2.99797 -0.00003 0.00000 -0.02208 -0.02259 -3.02055 D26 0.16359 0.00000 0.00000 -0.01770 -0.01809 0.14550 D27 1.81493 0.00007 0.00000 0.04143 0.04094 1.85587 D28 2.19489 0.00010 0.00000 0.04721 0.04653 2.24142 D29 1.48697 0.00004 0.00000 0.05990 0.05984 1.54680 D30 -2.82177 0.00001 0.00000 0.02055 0.02051 -2.80126 D31 -0.11476 0.00000 0.00000 0.02691 0.02711 -0.08765 D32 -1.30436 0.00010 0.00000 0.04633 0.04597 -1.25839 D33 -0.92440 0.00013 0.00000 0.05210 0.05155 -0.87285 D34 -1.63232 0.00007 0.00000 0.06480 0.06486 -1.56746 D35 0.34213 0.00004 0.00000 0.02545 0.02553 0.36766 D36 3.04914 0.00003 0.00000 0.03181 0.03213 3.08127 D37 3.01682 -0.00005 0.00000 -0.00051 -0.00003 3.01679 D38 -0.14829 0.00000 0.00000 0.00303 0.00342 -0.14487 D39 -1.88254 -0.00007 0.00000 0.02496 0.02544 -1.85710 D40 -1.59430 0.00005 0.00000 0.04886 0.04878 -1.54552 D41 -2.27145 -0.00010 0.00000 0.03002 0.03076 -2.24068 D42 0.07186 0.00001 0.00000 0.01444 0.01424 0.08610 D43 2.78709 -0.00003 0.00000 0.00741 0.00744 2.79453 D44 1.23274 -0.00002 0.00000 0.02896 0.02933 1.26207 D45 1.52098 0.00009 0.00000 0.05285 0.05267 1.57365 D46 0.84383 -0.00006 0.00000 0.03402 0.03465 0.87848 D47 -3.09605 0.00006 0.00000 0.01843 0.01813 -3.07792 D48 -0.38082 0.00001 0.00000 0.01141 0.01133 -0.36949 D49 0.06653 -0.00007 0.00000 -0.07190 -0.07191 -0.00538 D50 -0.37216 -0.00009 0.00000 -0.06107 -0.06052 -0.43268 D51 0.13100 -0.00016 0.00000 -0.10658 -0.10647 0.02453 D52 -1.70639 -0.00004 0.00000 -0.04841 -0.04818 -1.75458 D53 1.89553 0.00001 0.00000 -0.03946 -0.03930 1.85623 D54 0.06372 -0.00001 0.00000 -0.10191 -0.10218 -0.03846 D55 -0.37497 -0.00003 0.00000 -0.09109 -0.09080 -0.46576 D56 0.12819 -0.00010 0.00000 -0.13660 -0.13675 -0.00855 D57 -1.70920 0.00002 0.00000 -0.07842 -0.07846 -1.78766 D58 1.89272 0.00007 0.00000 -0.06947 -0.06958 1.82314 D59 0.48324 -0.00010 0.00000 -0.06034 -0.06073 0.42250 D60 0.04455 -0.00012 0.00000 -0.04951 -0.04935 -0.00480 D61 0.54771 -0.00019 0.00000 -0.09502 -0.09530 0.45241 D62 -1.28969 -0.00007 0.00000 -0.03685 -0.03701 -1.32670 D63 2.31223 -0.00002 0.00000 -0.02790 -0.02813 2.28411 D64 1.79888 -0.00004 0.00000 -0.04846 -0.04869 1.75018 D65 1.36019 -0.00006 0.00000 -0.03763 -0.03731 1.32288 D66 1.86335 -0.00012 0.00000 -0.08314 -0.08326 1.78009 D67 0.02595 -0.00001 0.00000 -0.02497 -0.02497 0.00098 D68 -2.65531 0.00005 0.00000 -0.01602 -0.01609 -2.67140 D69 -1.81253 -0.00002 0.00000 -0.04060 -0.04076 -1.85329 D70 -2.25122 -0.00004 0.00000 -0.02977 -0.02937 -2.28060 D71 -1.74806 -0.00010 0.00000 -0.07528 -0.07532 -1.82339 D72 2.69773 0.00001 0.00000 -0.01711 -0.01704 2.68069 D73 0.01646 0.00006 0.00000 -0.00816 -0.00815 0.00831 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.145319 0.001800 NO RMS Displacement 0.038263 0.001200 NO Predicted change in Energy=-1.093423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310243 2.661167 0.640252 2 1 0 -0.442119 3.047096 1.633459 3 6 0 0.151085 1.350454 0.496597 4 1 0 0.355112 0.782350 1.384458 5 6 0 -0.352563 3.525967 -0.420091 6 1 0 -0.529707 3.164921 -1.413461 7 1 0 -0.581923 4.564234 -0.272545 8 6 0 0.580093 0.870544 -0.710836 9 1 0 1.055686 -0.089003 -0.785824 10 1 0 0.144997 1.229484 -1.622167 11 6 0 2.330124 1.977703 -2.530612 12 6 0 1.575552 4.127520 -2.282287 13 8 0 1.794227 3.087743 -3.185792 14 8 0 1.240651 5.216279 -2.628621 15 8 0 2.711742 1.013296 -3.114253 16 6 0 2.267008 2.275572 -1.074159 17 1 0 2.880978 1.739748 -0.390539 18 6 0 1.814798 3.566268 -0.927452 19 1 0 2.019647 4.218826 -0.111336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073681 0.000000 3 C 1.396936 2.126720 0.000000 4 H 2.127555 2.413846 1.073622 0.000000 5 C 1.368941 2.110546 2.413884 3.359261 0.000000 6 H 2.125952 3.050455 2.721046 3.779934 1.071690 7 H 2.128068 2.440103 3.384858 4.233950 1.073486 8 C 2.413394 3.358275 1.368304 2.109182 2.829426 9 H 3.385689 4.234556 2.129541 2.441349 3.896785 10 H 2.715787 3.774588 2.122223 3.046944 2.639392 11 C 4.182469 5.115508 3.782282 4.545032 3.748097 12 C 3.774606 4.535568 4.178923 5.111227 2.747228 13 O 4.387411 5.313010 4.390681 5.317242 3.528434 14 O 4.429379 5.069753 5.089081 6.045552 3.205165 15 O 5.093543 6.051772 4.439468 5.083840 4.791867 16 C 3.119313 3.907149 2.792893 3.453962 2.975474 17 H 3.477849 4.104716 2.896701 3.232215 3.694217 18 C 2.791542 3.452749 3.115396 3.902026 2.226318 19 H 2.901650 3.236905 3.476876 4.100907 2.490534 6 7 8 9 10 6 H 0.000000 7 H 1.806237 0.000000 8 C 2.643767 3.896887 0.000000 9 H 3.673611 4.959620 1.073565 0.000000 10 H 2.060267 3.670211 1.071760 1.807548 0.000000 11 C 3.291831 4.502114 2.756809 2.989942 2.481912 12 C 2.472564 2.980685 3.750772 4.504300 3.298615 13 O 2.923659 4.038951 3.537725 4.049321 2.935645 14 O 2.969655 3.049268 4.795795 5.619263 4.255343 15 O 4.246078 5.615398 3.215699 3.062542 2.976783 16 C 2.954266 3.741252 2.225261 2.672387 2.428486 17 H 3.835396 4.470271 2.480358 2.613861 3.043496 18 C 2.427754 2.677520 2.972936 3.735949 2.954899 19 H 3.050484 2.629347 3.693604 4.465596 3.838371 11 12 13 14 15 11 C 0.000000 12 C 2.291889 0.000000 13 O 1.395934 1.394732 0.000000 14 O 3.418322 1.190589 2.268822 0.000000 15 O 1.190105 3.417819 2.269423 4.479398 0.000000 16 C 1.487940 2.316764 2.311306 3.481023 2.439900 17 H 2.222606 3.314258 3.288093 4.448140 2.824003 18 C 2.315000 1.485873 2.308573 2.438474 3.479120 19 H 3.312390 2.217788 3.283663 2.817529 4.446564 16 17 18 19 16 C 0.000000 17 H 1.063674 0.000000 18 C 1.375469 2.182016 0.000000 19 H 2.182763 2.639256 1.064819 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484394 -0.698688 -0.046875 2 1 0 3.253705 -1.209084 0.501256 3 6 0 2.486176 0.698241 -0.042756 4 1 0 3.256087 1.204751 0.508015 5 6 0 1.410155 -1.412325 -0.505929 6 1 0 0.793617 -1.026801 -1.293185 7 1 0 1.365828 -2.477738 -0.382226 8 6 0 1.415016 1.417089 -0.498971 9 1 0 1.369580 2.481864 -0.369627 10 1 0 0.802386 1.033446 -1.290282 11 6 0 -1.267799 1.145069 0.074183 12 6 0 -1.261489 -1.146810 0.076378 13 8 0 -1.824863 -0.003687 -0.490327 14 8 0 -1.665922 -2.242155 -0.156336 15 8 0 -1.676241 2.237225 -0.163976 16 6 0 -0.134017 0.691012 0.924088 17 1 0 0.249493 1.323482 1.688486 18 6 0 -0.132584 -0.684456 0.924683 19 1 0 0.246407 -1.315767 1.693872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5531381 1.1367586 0.7353066 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.6498746762 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119802852 A.U. after 14 cycles Convg = 0.8528D-08 -V/T = 2.0022 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 0.000322828 -0.000656578 -0.000651801 2 1 -0.000149987 0.000083910 -0.000079766 3 6 -0.000140390 0.000307271 0.000121576 4 1 -0.000075143 0.000064930 0.000137657 5 6 0.000142657 -0.000241744 0.000413177 6 1 -0.000117088 -0.000029481 0.000515962 7 1 0.000295868 -0.000307660 -0.000051690 8 6 -0.000299995 0.000494269 -0.000588580 9 1 -0.000273828 0.000422158 0.000169915 10 1 0.000332599 -0.000469087 0.000159576 11 6 -0.000130013 -0.000719954 0.000226711 12 6 0.000464661 0.001428589 -0.000700279 13 8 -0.000090411 -0.000657516 -0.000131287 14 8 0.000227510 -0.001081311 0.000304624 15 8 -0.000005851 0.000570944 0.000139281 16 6 -0.000462260 -0.000336415 -0.000793575 17 1 0.000496816 0.000074004 -0.000145745 18 6 -0.000176463 0.001611547 0.001197489 19 1 -0.000361510 -0.000557875 -0.000243246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611547 RMS 0.000503184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001141437 RMS 0.000209500 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02418 0.00089 0.00441 0.00545 0.00816 Eigenvalues --- 0.01110 0.01173 0.01559 0.01777 0.01861 Eigenvalues --- 0.01933 0.02105 0.02554 0.03008 0.03152 Eigenvalues --- 0.03347 0.03449 0.03543 0.04199 0.06721 Eigenvalues --- 0.07302 0.07865 0.09322 0.09482 0.10174 Eigenvalues --- 0.10390 0.12614 0.13920 0.14017 0.15105 Eigenvalues --- 0.18182 0.18899 0.21758 0.24319 0.25989 Eigenvalues --- 0.27882 0.28627 0.29312 0.30473 0.30803 Eigenvalues --- 0.32223 0.33973 0.34045 0.38233 0.39934 Eigenvalues --- 0.40686 0.43013 0.44847 0.55572 0.64060 Eigenvalues --- 0.65861 Eigenvectors required to have negative eigenvalues: R14 R8 R16 R11 R15 1 0.39631 0.35928 0.32128 0.26036 0.25280 R9 D18 D5 D9 R17 1 0.19734 0.18827 -0.18772 -0.16663 0.15707 RFO step: Lambda0=2.626533993D-06 Lambda=-4.80476061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331964 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00003 0.00000 0.00004 0.00004 2.02900 R2 2.63983 -0.00074 0.00000 -0.00115 -0.00115 2.63868 R3 2.58692 -0.00061 0.00000 -0.00249 -0.00249 2.58444 R4 2.02885 0.00007 0.00000 0.00019 0.00019 2.02904 R5 2.58572 0.00007 0.00000 -0.00062 -0.00062 2.58510 R6 2.02520 -0.00035 0.00000 -0.00146 -0.00147 2.02373 R7 2.02860 -0.00011 0.00000 -0.00057 -0.00057 2.02803 R8 4.20713 0.00004 0.00000 0.00668 0.00668 4.21381 R9 4.70643 -0.00012 0.00000 -0.00510 -0.00511 4.70132 R10 4.58779 0.00005 0.00000 0.00475 0.00475 4.59255 R11 5.05978 -0.00028 0.00000 -0.00182 -0.00182 5.05796 R12 2.02874 -0.00035 0.00000 -0.00112 -0.00112 2.02763 R13 2.02533 -0.00041 0.00000 -0.00191 -0.00190 2.02343 R14 4.20513 -0.00003 0.00000 0.00509 0.00509 4.21022 R15 4.68720 0.00026 0.00000 0.01080 0.01080 4.69800 R16 5.05008 -0.00012 0.00000 0.00345 0.00345 5.05353 R17 4.58917 -0.00008 0.00000 0.00079 0.00079 4.58996 R18 2.63793 -0.00024 0.00000 -0.00100 -0.00100 2.63693 R19 2.24897 -0.00053 0.00000 -0.00049 -0.00049 2.24849 R20 2.81180 -0.00038 0.00000 -0.00240 -0.00240 2.80940 R21 2.63566 0.00046 0.00000 0.00224 0.00223 2.63790 R22 2.24989 -0.00114 0.00000 -0.00181 -0.00181 2.24808 R23 2.80789 0.00044 0.00000 0.00265 0.00265 2.81054 R24 2.01005 0.00003 0.00000 0.00089 0.00089 2.01094 R25 2.59926 0.00044 0.00000 0.00030 0.00030 2.59956 R26 2.01222 -0.00053 0.00000 -0.00157 -0.00157 2.01065 A1 2.06343 0.00006 0.00000 0.00118 0.00118 2.06461 A2 2.07790 -0.00019 0.00000 -0.00056 -0.00056 2.07734 A3 2.12151 0.00014 0.00000 -0.00007 -0.00007 2.12144 A4 2.06485 -0.00015 0.00000 -0.00087 -0.00087 2.06398 A5 2.12160 0.00000 0.00000 0.00019 0.00020 2.12180 A6 2.07668 0.00015 0.00000 0.00060 0.00059 2.07727 A7 2.10627 -0.00014 0.00000 -0.00008 -0.00007 2.10620 A8 2.10731 0.00005 0.00000 0.00003 0.00002 2.10734 A9 1.72932 0.00015 0.00000 0.00245 0.00245 1.73177 A10 1.62109 0.00018 0.00000 0.00206 0.00207 1.62316 A11 2.00196 0.00006 0.00000 0.00099 0.00099 2.00295 A12 1.94559 -0.00001 0.00000 -0.00011 -0.00012 1.94547 A13 1.48810 -0.00007 0.00000 -0.00466 -0.00466 1.48344 A14 2.11066 -0.00027 0.00000 -0.00308 -0.00309 2.10757 A15 2.10087 0.00039 0.00000 0.00508 0.00508 2.10595 A16 1.73180 0.00006 0.00000 0.00107 0.00107 1.73287 A17 1.62481 0.00009 0.00000 0.00131 0.00131 1.62612 A18 2.00401 -0.00018 0.00000 -0.00146 -0.00146 2.00255 A19 1.48197 -0.00002 0.00000 -0.00072 -0.00072 1.48125 A20 1.94876 -0.00003 0.00000 -0.00320 -0.00320 1.94556 A21 2.13805 -0.00015 0.00000 0.00002 0.00002 2.13806 A22 1.85870 0.00001 0.00000 -0.00043 -0.00044 1.85826 A23 2.28612 0.00014 0.00000 0.00049 0.00049 2.28660 A24 2.13815 0.00000 0.00000 -0.00028 -0.00028 2.13787 A25 1.85858 -0.00007 0.00000 -0.00038 -0.00039 1.85819 A26 2.28624 0.00008 0.00000 0.00061 0.00061 2.28685 A27 1.92727 0.00011 0.00000 -0.00016 -0.00016 1.92710 A28 1.63642 -0.00015 0.00000 -0.00206 -0.00206 1.63436 A29 1.90270 -0.00010 0.00000 0.00096 0.00096 1.90365 A30 0.71839 -0.00017 0.00000 -0.00133 -0.00133 0.71706 A31 1.51848 -0.00011 0.00000 -0.00201 -0.00201 1.51647 A32 1.31457 0.00009 0.00000 0.00242 0.00242 1.31699 A33 2.30468 -0.00018 0.00000 0.00041 0.00041 2.30509 A34 1.29735 -0.00014 0.00000 -0.00191 -0.00191 1.29544 A35 2.01796 -0.00001 0.00000 0.00186 0.00185 2.01981 A36 1.71227 0.00015 0.00000 0.00252 0.00252 1.71479 A37 2.09875 -0.00031 0.00000 -0.00410 -0.00410 2.09465 A38 1.88199 0.00037 0.00000 0.00272 0.00272 1.88471 A39 2.20672 -0.00004 0.00000 -0.00011 -0.00011 2.20661 A40 1.62871 0.00028 0.00000 0.00497 0.00496 1.63367 A41 1.90433 -0.00019 0.00000 -0.00261 -0.00261 1.90172 A42 0.71689 -0.00004 0.00000 -0.00019 -0.00019 0.71670 A43 1.29160 0.00024 0.00000 0.00411 0.00412 1.29572 A44 1.71228 -0.00016 0.00000 -0.00091 -0.00091 1.71138 A45 2.02698 -0.00002 0.00000 -0.00651 -0.00651 2.02047 A46 1.50887 0.00039 0.00000 0.00623 0.00624 1.51511 A47 2.30518 -0.00017 0.00000 -0.00223 -0.00223 2.30294 A48 1.32464 0.00004 0.00000 -0.00597 -0.00598 1.31866 A49 1.88612 -0.00041 0.00000 -0.00258 -0.00257 1.88355 A50 2.09248 0.00034 0.00000 0.00451 0.00451 2.09699 A51 2.20628 0.00004 0.00000 0.00046 0.00045 2.20672 D1 -0.00012 0.00002 0.00000 -0.00104 -0.00104 -0.00116 D2 -2.92564 -0.00002 0.00000 -0.00068 -0.00068 -2.92632 D3 2.92400 0.00006 0.00000 0.00182 0.00182 2.92582 D4 -0.00151 0.00002 0.00000 0.00218 0.00218 0.00066 D5 -2.80834 0.00014 0.00000 0.00304 0.00304 -2.80531 D6 -0.07398 0.00005 0.00000 0.00598 0.00598 -0.06800 D7 1.86126 -0.00002 0.00000 0.00200 0.00200 1.86325 D8 1.43048 0.00008 0.00000 0.00177 0.00178 1.43226 D9 0.55247 0.00007 0.00000 -0.00006 -0.00006 0.55242 D10 -2.99635 -0.00002 0.00000 0.00289 0.00289 -2.99346 D11 -1.06111 -0.00009 0.00000 -0.00110 -0.00110 -1.06221 D12 -1.49189 0.00001 0.00000 -0.00132 -0.00132 -1.49320 D13 2.99508 0.00007 0.00000 -0.00273 -0.00273 2.99235 D14 -0.55331 -0.00014 0.00000 -0.00150 -0.00150 -0.55481 D15 1.06272 0.00005 0.00000 -0.00181 -0.00181 1.06091 D16 1.49552 0.00004 0.00000 -0.00263 -0.00263 1.49288 D17 0.07098 0.00007 0.00000 -0.00219 -0.00219 0.06879 D18 2.80578 -0.00014 0.00000 -0.00096 -0.00096 2.80481 D19 -1.86138 0.00004 0.00000 -0.00127 -0.00127 -1.86265 D20 -1.42858 0.00004 0.00000 -0.00210 -0.00210 -1.43067 D21 2.83800 -0.00041 0.00000 -0.00408 -0.00409 2.83391 D22 0.91085 -0.00004 0.00000 -0.00276 -0.00276 0.90810 D23 -2.82750 -0.00022 0.00000 -0.00371 -0.00371 -2.83122 D24 -0.90210 0.00010 0.00000 -0.00140 -0.00141 -0.90351 D25 -3.02055 0.00006 0.00000 0.00729 0.00729 -3.01327 D26 0.14550 0.00001 0.00000 0.00458 0.00458 0.15008 D27 1.85587 -0.00005 0.00000 -0.00117 -0.00118 1.85469 D28 2.24142 -0.00011 0.00000 -0.00168 -0.00168 2.23974 D29 1.54680 0.00006 0.00000 -0.00053 -0.00053 1.54627 D30 -2.80126 0.00001 0.00000 0.00096 0.00096 -2.80030 D31 -0.08765 0.00004 0.00000 -0.00197 -0.00196 -0.08962 D32 -1.25839 -0.00010 0.00000 -0.00419 -0.00419 -1.26259 D33 -0.87285 -0.00016 0.00000 -0.00470 -0.00470 -0.87754 D34 -1.56746 0.00001 0.00000 -0.00354 -0.00355 -1.57101 D35 0.36766 -0.00004 0.00000 -0.00206 -0.00206 0.36560 D36 3.08127 -0.00001 0.00000 -0.00498 -0.00498 3.07629 D37 3.01679 0.00006 0.00000 -0.00290 -0.00290 3.01390 D38 -0.14487 -0.00006 0.00000 -0.00540 -0.00540 -0.15027 D39 -1.85710 0.00024 0.00000 0.00544 0.00544 -1.85166 D40 -1.54552 0.00006 0.00000 0.00303 0.00304 -1.54248 D41 -2.24068 0.00019 0.00000 0.00455 0.00455 -2.23613 D42 0.08610 0.00007 0.00000 0.00401 0.00401 0.09010 D43 2.79453 0.00000 0.00000 0.00885 0.00885 2.80338 D44 1.26207 0.00011 0.00000 0.00262 0.00263 1.26469 D45 1.57365 -0.00007 0.00000 0.00022 0.00022 1.57387 D46 0.87848 0.00006 0.00000 0.00173 0.00173 0.88021 D47 -3.07792 -0.00007 0.00000 0.00119 0.00119 -3.07673 D48 -0.36949 -0.00014 0.00000 0.00604 0.00603 -0.36346 D49 -0.00538 0.00005 0.00000 0.00305 0.00305 -0.00233 D50 -0.43268 0.00015 0.00000 0.00342 0.00342 -0.42925 D51 0.02453 0.00004 0.00000 0.00482 0.00481 0.02935 D52 -1.75458 -0.00002 0.00000 -0.00047 -0.00047 -1.75505 D53 1.85623 -0.00003 0.00000 -0.00692 -0.00692 1.84930 D54 -0.03846 -0.00012 0.00000 0.00220 0.00220 -0.03626 D55 -0.46576 -0.00002 0.00000 0.00258 0.00258 -0.46318 D56 -0.00855 -0.00013 0.00000 0.00397 0.00397 -0.00458 D57 -1.78766 -0.00019 0.00000 -0.00132 -0.00132 -1.78898 D58 1.82314 -0.00020 0.00000 -0.00777 -0.00776 1.81538 D59 0.42250 0.00006 0.00000 0.00330 0.00330 0.42580 D60 -0.00480 0.00017 0.00000 0.00368 0.00367 -0.00112 D61 0.45241 0.00006 0.00000 0.00507 0.00507 0.45748 D62 -1.32670 0.00000 0.00000 -0.00022 -0.00022 -1.32692 D63 2.28411 -0.00001 0.00000 -0.00667 -0.00667 2.27744 D64 1.75018 -0.00001 0.00000 0.00222 0.00222 1.75240 D65 1.32288 0.00010 0.00000 0.00260 0.00260 1.32548 D66 1.78009 -0.00002 0.00000 0.00399 0.00399 1.78408 D67 0.00098 -0.00008 0.00000 -0.00130 -0.00130 -0.00032 D68 -2.67140 -0.00009 0.00000 -0.00775 -0.00775 -2.67915 D69 -1.85329 -0.00005 0.00000 -0.00212 -0.00213 -1.85542 D70 -2.28060 0.00006 0.00000 -0.00175 -0.00175 -2.28235 D71 -1.82339 -0.00006 0.00000 -0.00036 -0.00036 -1.82374 D72 2.68069 -0.00012 0.00000 -0.00564 -0.00565 2.67504 D73 0.00831 -0.00013 0.00000 -0.01210 -0.01209 -0.00379 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.015857 0.001800 NO RMS Displacement 0.003319 0.001200 NO Predicted change in Energy=-2.274167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310781 2.659486 0.642464 2 1 0 -0.443793 3.043995 1.636092 3 6 0 0.148946 1.349182 0.495875 4 1 0 0.351903 0.779430 1.383044 5 6 0 -0.353799 3.525301 -0.415322 6 1 0 -0.532541 3.166295 -1.408309 7 1 0 -0.579331 4.563758 -0.265417 8 6 0 0.578054 0.871666 -0.712102 9 1 0 1.054213 -0.087074 -0.785324 10 1 0 0.146691 1.228592 -1.624812 11 6 0 2.330221 1.976560 -2.529766 12 6 0 1.578568 4.128462 -2.286996 13 8 0 1.792932 3.083689 -3.187591 14 8 0 1.246325 5.215811 -2.637012 15 8 0 2.715334 1.012348 -3.110903 16 6 0 2.266878 2.278651 -1.075488 17 1 0 2.884186 1.743851 -0.393340 18 6 0 1.815591 3.569880 -0.929132 19 1 0 2.015545 4.220286 -0.111167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073703 0.000000 3 C 1.396328 2.126929 0.000000 4 H 2.126551 2.413590 1.073721 0.000000 5 C 1.367625 2.109042 2.412163 3.357371 0.000000 6 H 2.124076 3.048149 2.718868 3.777699 1.070914 7 H 2.126645 2.437989 3.382818 4.231520 1.073186 8 C 2.412711 3.358154 1.367978 2.109333 2.828110 9 H 3.383102 4.232124 2.126926 2.438419 3.894696 10 H 2.719794 3.778605 2.124115 3.048123 2.643526 11 C 4.183817 5.117514 3.782337 4.544991 3.751458 12 C 3.782759 4.544957 4.184805 5.117608 2.756993 13 O 4.390316 5.317183 4.390801 5.317601 3.533971 14 O 4.440083 5.082589 5.096082 6.053290 3.217783 15 O 5.094919 6.053234 4.439444 5.082875 4.795902 16 C 3.121013 3.909752 2.796199 3.458203 2.976223 17 H 3.481249 4.109065 2.903103 3.240078 3.695754 18 C 2.796460 3.458576 3.120873 3.908343 2.229852 19 H 2.901008 3.238042 3.477920 4.103639 2.487831 6 7 8 9 10 6 H 0.000000 7 H 1.805905 0.000000 8 C 2.642621 3.894947 0.000000 9 H 3.672916 4.956714 1.072974 0.000000 10 H 2.064685 3.674017 1.070752 1.805357 0.000000 11 C 3.296747 4.504039 2.755863 2.988287 2.479153 12 C 2.480854 2.988778 3.753404 4.505631 3.301213 13 O 2.929248 4.044421 3.535112 4.046027 2.931514 14 O 2.979026 3.063112 4.798277 5.620165 4.258129 15 O 4.252883 5.618196 3.215899 3.062086 2.975426 16 C 2.955575 3.738828 2.227954 2.674211 2.428903 17 H 3.837647 4.468131 2.486073 2.618156 3.045636 18 C 2.430271 2.676558 2.976400 3.738140 2.958180 19 H 3.047329 2.622050 3.693339 4.464527 3.838485 11 12 13 14 15 11 C 0.000000 12 C 2.292292 0.000000 13 O 1.395403 1.395914 0.000000 14 O 3.417468 1.189632 2.268890 0.000000 15 O 1.189848 3.417782 2.268736 4.477909 0.000000 16 C 1.486672 2.315885 2.309478 3.479482 2.438760 17 H 2.219312 3.313146 3.285398 4.446477 2.819354 18 C 2.316364 1.487275 2.310310 2.439264 3.480034 19 H 3.314053 2.221173 3.287217 2.821819 4.447358 16 17 18 19 16 C 0.000000 17 H 1.064146 0.000000 18 C 1.375628 2.182510 0.000000 19 H 2.182437 2.639486 1.063991 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487152 -0.700140 -0.045254 2 1 0 3.257066 -1.210377 0.502220 3 6 0 2.488475 0.696187 -0.043773 4 1 0 3.258994 1.203210 0.505866 5 6 0 1.414681 -1.414228 -0.503820 6 1 0 0.799446 -1.030524 -1.291928 7 1 0 1.369254 -2.478793 -0.375887 8 6 0 1.417017 1.413879 -0.500129 9 1 0 1.373358 2.477914 -0.369002 10 1 0 0.801948 1.034158 -1.290073 11 6 0 -1.265086 1.146693 0.074077 12 6 0 -1.267347 -1.145598 0.075464 13 8 0 -1.823498 0.001064 -0.494130 14 8 0 -1.676589 -2.237966 -0.157941 15 8 0 -1.672295 2.239940 -0.159865 16 6 0 -0.134920 0.687713 0.923934 17 1 0 0.245560 1.320022 1.690633 18 6 0 -0.135585 -0.687914 0.924950 19 1 0 0.247098 -1.319464 1.690963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5537592 1.1342126 0.7344260 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.4870077324 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) 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=23107202. SCF Done: E(RHF) = -529.119820480 A.U. after 11 cycles Convg = 0.7121D-08 -V/T = 2.0022 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 -0.000142339 -0.000015757 -0.000072655 2 1 0.000063738 -0.000010091 -0.000010181 3 6 0.000179576 -0.000154918 -0.000096470 4 1 0.000018392 -0.000015336 -0.000034326 5 6 -0.000094622 0.000602053 0.000164017 6 1 0.000053640 -0.000115973 -0.000142714 7 1 -0.000030881 -0.000122874 -0.000062109 8 6 0.000083652 -0.000300400 0.000342935 9 1 -0.000056696 -0.000068725 0.000006504 10 1 -0.000126017 0.000206142 -0.000211573 11 6 -0.000106985 0.000194692 -0.000076977 12 6 -0.000067431 -0.000560869 0.000237833 13 8 -0.000061543 0.000173814 0.000044754 14 8 -0.000050814 0.000386693 -0.000130862 15 8 0.000027959 -0.000086455 -0.000031132 16 6 0.000393911 -0.000136721 0.000387987 17 1 -0.000141847 0.000104973 0.000020012 18 6 0.000017299 -0.000079614 -0.000246755 19 1 0.000041009 -0.000000633 -0.000088287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602053 RMS 0.000185274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406140 RMS 0.000070530 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02279 0.00058 0.00168 0.00565 0.00792 Eigenvalues --- 0.01011 0.01154 0.01502 0.01754 0.01773 Eigenvalues --- 0.01988 0.02141 0.02542 0.03031 0.03157 Eigenvalues --- 0.03327 0.03416 0.03558 0.04243 0.06774 Eigenvalues --- 0.07357 0.08403 0.09350 0.09493 0.10190 Eigenvalues --- 0.10451 0.12873 0.13953 0.14041 0.15302 Eigenvalues --- 0.18293 0.18898 0.21782 0.24337 0.26043 Eigenvalues --- 0.27886 0.28649 0.29355 0.30504 0.30917 Eigenvalues --- 0.32253 0.34035 0.34053 0.38430 0.39959 Eigenvalues --- 0.40706 0.43125 0.44823 0.55563 0.64105 Eigenvalues --- 0.66058 Eigenvectors required to have negative eigenvalues: R14 R8 R16 R11 R15 1 -0.39258 -0.37379 -0.31232 -0.26611 -0.24758 R9 D18 D5 D9 D68 1 -0.19882 -0.18328 0.17981 0.16939 0.15255 RFO step: Lambda0=3.591708084D-07 Lambda=-7.85922197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502302 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 -0.00002 0.00000 -0.00002 -0.00002 2.02898 R2 2.63868 0.00024 0.00000 0.00047 0.00047 2.63914 R3 2.58444 0.00014 0.00000 0.00105 0.00106 2.58549 R4 2.02904 -0.00002 0.00000 -0.00009 -0.00009 2.02894 R5 2.58510 -0.00018 0.00000 -0.00086 -0.00086 2.58424 R6 2.02373 0.00012 0.00000 0.00126 0.00127 2.02501 R7 2.02803 -0.00014 0.00000 -0.00099 -0.00098 2.02705 R8 4.21381 0.00000 0.00000 0.00559 0.00558 4.21939 R9 4.70132 -0.00003 0.00000 -0.00595 -0.00596 4.69536 R10 4.59255 0.00002 0.00000 -0.00231 -0.00231 4.59024 R11 5.05796 0.00003 0.00000 0.01007 0.01007 5.06803 R12 2.02763 -0.00002 0.00000 -0.00030 -0.00030 2.02733 R13 2.02343 0.00023 0.00000 0.00161 0.00161 2.02504 R14 4.21022 0.00003 0.00000 -0.01085 -0.01086 4.19937 R15 4.69800 -0.00005 0.00000 0.00070 0.00069 4.69869 R16 5.05353 0.00007 0.00000 -0.00969 -0.00969 5.04384 R17 4.58996 0.00006 0.00000 -0.00934 -0.00934 4.58063 R18 2.63693 0.00005 0.00000 0.00035 0.00035 2.63728 R19 2.24849 0.00009 0.00000 0.00005 0.00005 2.24853 R20 2.80940 0.00011 0.00000 0.00184 0.00183 2.81123 R21 2.63790 -0.00017 0.00000 -0.00031 -0.00030 2.63759 R22 2.24808 0.00041 0.00000 0.00127 0.00127 2.24935 R23 2.81054 -0.00016 0.00000 -0.00239 -0.00238 2.80816 R24 2.01094 -0.00008 0.00000 -0.00050 -0.00049 2.01046 R25 2.59956 0.00003 0.00000 0.00059 0.00059 2.60015 R26 2.01065 -0.00003 0.00000 -0.00111 -0.00110 2.00955 A1 2.06461 -0.00007 0.00000 -0.00176 -0.00177 2.06285 A2 2.07734 -0.00004 0.00000 -0.00152 -0.00153 2.07581 A3 2.12144 0.00010 0.00000 0.00339 0.00339 2.12483 A4 2.06398 0.00004 0.00000 0.00060 0.00059 2.06457 A5 2.12180 -0.00001 0.00000 0.00010 0.00010 2.12190 A6 2.07727 -0.00003 0.00000 0.00010 0.00010 2.07737 A7 2.10620 -0.00011 0.00000 -0.00281 -0.00280 2.10340 A8 2.10734 0.00010 0.00000 0.00116 0.00115 2.10848 A9 1.73177 -0.00011 0.00000 -0.00016 -0.00019 1.73158 A10 1.62316 -0.00006 0.00000 0.00362 0.00360 1.62676 A11 2.00295 0.00003 0.00000 0.00190 0.00191 2.00486 A12 1.94547 -0.00001 0.00000 -0.00464 -0.00465 1.94082 A13 1.48344 0.00006 0.00000 0.00074 0.00075 1.48419 A14 2.10757 0.00003 0.00000 0.00158 0.00156 2.10914 A15 2.10595 -0.00009 0.00000 -0.00320 -0.00319 2.10277 A16 1.73287 -0.00004 0.00000 0.00087 0.00086 1.73373 A17 1.62612 -0.00005 0.00000 -0.00099 -0.00099 1.62513 A18 2.00255 0.00008 0.00000 0.00107 0.00107 2.00362 A19 1.48125 0.00006 0.00000 0.00246 0.00246 1.48371 A20 1.94556 -0.00003 0.00000 0.00075 0.00073 1.94629 A21 2.13806 0.00000 0.00000 0.00051 0.00052 2.13859 A22 1.85826 0.00003 0.00000 -0.00007 -0.00009 1.85818 A23 2.28660 -0.00003 0.00000 -0.00041 -0.00040 2.28621 A24 2.13787 -0.00003 0.00000 -0.00032 -0.00032 2.13755 A25 1.85819 0.00004 0.00000 0.00000 0.00000 1.85819 A26 2.28685 -0.00001 0.00000 0.00034 0.00034 2.28719 A27 1.92710 -0.00002 0.00000 -0.00081 -0.00083 1.92627 A28 1.63436 0.00003 0.00000 -0.00095 -0.00094 1.63342 A29 1.90365 0.00004 0.00000 0.00150 0.00150 1.90515 A30 0.71706 0.00005 0.00000 0.00200 0.00200 0.71907 A31 1.51647 0.00007 0.00000 -0.00313 -0.00312 1.51335 A32 1.31699 0.00000 0.00000 0.00717 0.00717 1.32416 A33 2.30509 0.00003 0.00000 0.00248 0.00246 2.30754 A34 1.29544 -0.00002 0.00000 0.00007 0.00008 1.29552 A35 2.01981 0.00004 0.00000 0.00836 0.00836 2.02817 A36 1.71479 -0.00004 0.00000 -0.00280 -0.00280 1.71198 A37 2.09465 0.00016 0.00000 0.00072 0.00071 2.09536 A38 1.88471 -0.00016 0.00000 -0.00223 -0.00225 1.88247 A39 2.20661 -0.00001 0.00000 -0.00172 -0.00173 2.20488 A40 1.63367 -0.00009 0.00000 -0.00141 -0.00140 1.63227 A41 1.90172 0.00006 0.00000 0.00086 0.00085 1.90256 A42 0.71670 0.00000 0.00000 -0.00042 -0.00042 0.71628 A43 1.29572 -0.00007 0.00000 -0.00363 -0.00362 1.29209 A44 1.71138 0.00003 0.00000 0.00363 0.00363 1.71500 A45 2.02047 0.00002 0.00000 -0.00622 -0.00622 2.01424 A46 1.51511 -0.00010 0.00000 0.00194 0.00195 1.51705 A47 2.30294 0.00002 0.00000 -0.00078 -0.00080 2.30214 A48 1.31866 0.00002 0.00000 -0.00676 -0.00675 1.31191 A49 1.88355 0.00011 0.00000 0.00164 0.00162 1.88517 A50 2.09699 -0.00008 0.00000 0.00115 0.00113 2.09812 A51 2.20672 -0.00002 0.00000 0.00042 0.00042 2.20714 D1 -0.00116 0.00001 0.00000 0.00234 0.00234 0.00118 D2 -2.92632 0.00001 0.00000 -0.00192 -0.00192 -2.92823 D3 2.92582 -0.00002 0.00000 0.00268 0.00267 2.92849 D4 0.00066 -0.00002 0.00000 -0.00158 -0.00159 -0.00092 D5 -2.80531 -0.00008 0.00000 0.00192 0.00191 -2.80340 D6 -0.06800 -0.00003 0.00000 0.00307 0.00307 -0.06493 D7 1.86325 0.00002 0.00000 0.00752 0.00751 1.87076 D8 1.43226 0.00001 0.00000 0.00608 0.00610 1.43835 D9 0.55242 -0.00005 0.00000 0.00159 0.00160 0.55402 D10 -2.99346 0.00000 0.00000 0.00275 0.00276 -2.99070 D11 -1.06221 0.00005 0.00000 0.00720 0.00720 -1.05501 D12 -1.49320 0.00005 0.00000 0.00576 0.00579 -1.48742 D13 2.99235 0.00001 0.00000 0.00336 0.00335 2.99570 D14 -0.55481 0.00007 0.00000 0.00202 0.00201 -0.55281 D15 1.06091 -0.00001 0.00000 0.00177 0.00176 1.06267 D16 1.49288 -0.00002 0.00000 0.00106 0.00105 1.49393 D17 0.06879 0.00000 0.00000 -0.00099 -0.00099 0.06780 D18 2.80481 0.00006 0.00000 -0.00233 -0.00233 2.80248 D19 -1.86265 -0.00002 0.00000 -0.00257 -0.00258 -1.86523 D20 -1.43067 -0.00004 0.00000 -0.00328 -0.00329 -1.43397 D21 2.83391 -0.00001 0.00000 -0.00997 -0.00997 2.82394 D22 0.90810 -0.00010 0.00000 -0.01134 -0.01133 0.89676 D23 -2.83122 0.00012 0.00000 -0.00331 -0.00329 -2.83450 D24 -0.90351 -0.00003 0.00000 -0.00579 -0.00578 -0.90929 D25 -3.01327 0.00001 0.00000 0.01223 0.01223 -3.00104 D26 0.15008 0.00001 0.00000 0.01063 0.01063 0.16071 D27 1.85469 0.00002 0.00000 -0.01015 -0.01016 1.84454 D28 2.23974 0.00001 0.00000 -0.01006 -0.01006 2.22967 D29 1.54627 -0.00001 0.00000 -0.01339 -0.01339 1.53288 D30 -2.80030 0.00001 0.00000 -0.00374 -0.00373 -2.80403 D31 -0.08962 -0.00001 0.00000 -0.01097 -0.01097 -0.10058 D32 -1.26259 0.00001 0.00000 -0.01196 -0.01196 -1.27455 D33 -0.87754 0.00001 0.00000 -0.01186 -0.01187 -0.88941 D34 -1.57101 -0.00001 0.00000 -0.01520 -0.01520 -1.58620 D35 0.36560 0.00001 0.00000 -0.00554 -0.00553 0.36007 D36 3.07629 -0.00001 0.00000 -0.01278 -0.01277 3.06352 D37 3.01390 -0.00002 0.00000 -0.00722 -0.00722 3.00668 D38 -0.15027 -0.00001 0.00000 -0.00637 -0.00637 -0.15665 D39 -1.85166 -0.00004 0.00000 -0.00147 -0.00146 -1.85311 D40 -1.54248 0.00002 0.00000 -0.00314 -0.00315 -1.54563 D41 -2.23613 0.00000 0.00000 -0.00105 -0.00104 -2.23717 D42 0.09010 0.00000 0.00000 -0.00075 -0.00076 0.08934 D43 2.80338 0.00002 0.00000 0.00602 0.00602 2.80940 D44 1.26469 -0.00003 0.00000 -0.00053 -0.00053 1.26416 D45 1.57387 0.00004 0.00000 -0.00221 -0.00222 1.57165 D46 0.88021 0.00002 0.00000 -0.00012 -0.00011 0.88011 D47 -3.07673 0.00002 0.00000 0.00018 0.00017 -3.07656 D48 -0.36346 0.00004 0.00000 0.00695 0.00696 -0.35650 D49 -0.00233 -0.00001 0.00000 0.00792 0.00793 0.00560 D50 -0.42925 -0.00003 0.00000 0.00588 0.00589 -0.42336 D51 0.02935 0.00000 0.00000 0.01252 0.01251 0.04186 D52 -1.75505 0.00003 0.00000 0.00851 0.00852 -1.74653 D53 1.84930 0.00002 0.00000 0.00093 0.00093 1.85024 D54 -0.03626 0.00002 0.00000 0.01197 0.01198 -0.02428 D55 -0.46318 0.00000 0.00000 0.00992 0.00994 -0.45324 D56 -0.00458 0.00003 0.00000 0.01656 0.01656 0.01198 D57 -1.78898 0.00006 0.00000 0.01255 0.01257 -1.77641 D58 1.81538 0.00005 0.00000 0.00497 0.00498 1.82036 D59 0.42580 0.00001 0.00000 0.00744 0.00743 0.43323 D60 -0.00112 -0.00001 0.00000 0.00539 0.00539 0.00427 D61 0.45748 0.00002 0.00000 0.01203 0.01201 0.46949 D62 -1.32692 0.00005 0.00000 0.00802 0.00802 -1.31890 D63 2.27744 0.00004 0.00000 0.00044 0.00043 2.27787 D64 1.75240 -0.00003 0.00000 0.00653 0.00653 1.75893 D65 1.32548 -0.00005 0.00000 0.00448 0.00449 1.32997 D66 1.78408 -0.00002 0.00000 0.01112 0.01111 1.79519 D67 -0.00032 0.00001 0.00000 0.00711 0.00711 0.00680 D68 -2.67915 0.00000 0.00000 -0.00047 -0.00047 -2.67962 D69 -1.85542 0.00000 0.00000 -0.00054 -0.00054 -1.85596 D70 -2.28235 -0.00002 0.00000 -0.00259 -0.00258 -2.28492 D71 -1.82374 0.00001 0.00000 0.00405 0.00404 -1.81970 D72 2.67504 0.00003 0.00000 0.00004 0.00005 2.67509 D73 -0.00379 0.00003 0.00000 -0.00754 -0.00754 -0.01132 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.024014 0.001800 NO RMS Displacement 0.005021 0.001200 NO Predicted change in Energy=-3.766877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310989 2.658918 0.642754 2 1 0 -0.446022 3.038772 1.637889 3 6 0 0.149787 1.349033 0.493398 4 1 0 0.348926 0.775559 1.378971 5 6 0 -0.353915 3.531363 -0.410301 6 1 0 -0.532877 3.175236 -1.405011 7 1 0 -0.578178 4.568824 -0.255400 8 6 0 0.579873 0.874645 -0.714948 9 1 0 1.054053 -0.084592 -0.792085 10 1 0 0.147765 1.237007 -1.626163 11 6 0 2.332648 1.972986 -2.527813 12 6 0 1.574865 4.122561 -2.289563 13 8 0 1.785391 3.074587 -3.187091 14 8 0 1.242200 5.209456 -2.642855 15 8 0 2.728042 1.011938 -3.107336 16 6 0 2.266457 2.276592 -1.072987 17 1 0 2.885606 1.746394 -0.389321 18 6 0 1.816811 3.569296 -0.931772 19 1 0 2.014701 4.221596 -0.115573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073692 0.000000 3 C 1.396575 2.126045 0.000000 4 H 2.127098 2.412698 1.073670 0.000000 5 C 1.368184 2.108604 2.415151 3.360050 0.000000 6 H 2.123478 3.047196 2.721214 3.779759 1.071588 7 H 2.127396 2.437841 3.384921 4.233149 1.072667 8 C 2.412597 3.357342 1.367522 2.108945 2.832476 9 H 3.383630 4.232067 2.127308 2.439374 3.899136 10 H 2.716666 3.775312 2.122521 3.047004 2.644631 11 C 4.184713 5.119568 3.779142 4.542240 3.758992 12 C 3.781161 4.547907 4.179495 5.115025 2.757051 13 O 4.385807 5.316100 4.381636 5.310168 3.534945 14 O 4.439917 5.087900 5.092378 6.052475 3.216811 15 O 5.100140 6.058044 4.441432 5.083603 4.808322 16 C 3.119803 3.909899 2.791813 3.455737 2.979926 17 H 3.480820 4.108475 2.902033 3.241006 3.698791 18 C 2.799188 3.464827 3.120841 3.911417 2.232806 19 H 2.902732 3.244820 3.478558 4.108970 2.484678 6 7 8 9 10 6 H 0.000000 7 H 1.807137 0.000000 8 C 2.647097 3.898619 0.000000 9 H 3.677023 4.960493 1.072814 0.000000 10 H 2.066136 3.675186 1.071605 1.806562 0.000000 11 C 3.304138 4.513884 2.750465 2.980131 2.475551 12 C 2.474355 2.995424 3.744113 4.495978 3.286812 13 O 2.925801 4.051421 3.522004 4.031292 2.914621 14 O 2.970052 3.069874 4.790208 5.611389 4.244031 15 O 4.267478 5.631702 3.218230 3.060230 2.983682 16 C 2.958729 3.743625 2.222210 2.669086 2.423963 17 H 3.841777 4.470107 2.486440 2.620938 3.047135 18 C 2.429048 2.681885 2.972907 3.735265 2.950842 19 H 3.040998 2.619760 3.690537 4.463604 3.830810 11 12 13 14 15 11 C 0.000000 12 C 2.291653 0.000000 13 O 1.395587 1.395753 0.000000 14 O 3.417170 1.190303 2.269122 0.000000 15 O 1.189872 3.416803 2.269245 4.476899 0.000000 16 C 1.487641 2.316454 2.310337 3.480701 2.439464 17 H 2.220418 3.312874 3.286654 4.446572 2.819904 18 C 2.315522 1.486014 2.309153 2.438874 3.479009 19 H 3.313040 2.220247 3.286706 2.821308 4.445380 16 17 18 19 16 C 0.000000 17 H 1.063887 0.000000 18 C 1.375939 2.181639 0.000000 19 H 2.182444 2.638189 1.063407 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492521 -0.683249 -0.044033 2 1 0 3.269889 -1.182598 0.502927 3 6 0 2.480729 0.713272 -0.047500 4 1 0 3.249427 1.230002 0.495512 5 6 0 1.427139 -1.413228 -0.495720 6 1 0 0.806730 -1.039057 -1.285270 7 1 0 1.393218 -2.476841 -0.360849 8 6 0 1.402220 1.419126 -0.504341 9 1 0 1.348813 2.483414 -0.380372 10 1 0 0.789763 1.027000 -1.291407 11 6 0 -1.272289 1.139978 0.073704 12 6 0 -1.257656 -1.151627 0.074167 13 8 0 -1.817084 -0.009365 -0.500641 14 8 0 -1.661318 -2.247057 -0.158025 15 8 0 -1.692446 2.229731 -0.153677 16 6 0 -0.136918 0.689471 0.922851 17 1 0 0.238305 1.323020 1.690756 18 6 0 -0.132941 -0.686457 0.926734 19 1 0 0.253805 -1.315123 1.692268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532802 1.1351379 0.7347512 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5453470060 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119808168 A.U. after 12 cycles Convg = 0.3141D-08 -V/T = 2.0022 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 -0.000049820 0.000354579 0.000309828 2 1 0.000123104 0.000027783 0.000077840 3 6 -0.000527780 0.000273006 0.000264464 4 1 0.000108934 0.000134932 0.000066212 5 6 0.000153754 -0.001485245 -0.000373808 6 1 -0.000030531 0.000296996 0.000251506 7 1 -0.000082439 0.000165878 -0.000021075 8 6 -0.000105672 0.000333143 -0.000892132 9 1 -0.000025948 -0.000150517 0.000028739 10 1 0.000116751 -0.000212698 0.000141687 11 6 0.000158271 -0.000107089 0.000136957 12 6 -0.000237462 0.000788891 -0.000337996 13 8 0.000271375 -0.000108798 0.000030110 14 8 0.000153974 -0.000674657 0.000230019 15 8 -0.000263236 0.000018500 0.000018420 16 6 0.000418914 0.000519625 -0.000507882 17 1 -0.000019401 -0.000140284 0.000082158 18 6 -0.000533053 -0.000335687 0.000342938 19 1 0.000370265 0.000301639 0.000152017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485245 RMS 0.000358201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000727349 RMS 0.000132387 Search for a saddle point. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02149 -0.00030 0.00284 0.00665 0.00800 Eigenvalues --- 0.01033 0.01223 0.01478 0.01715 0.01767 Eigenvalues --- 0.02071 0.02150 0.02539 0.03074 0.03163 Eigenvalues --- 0.03311 0.03390 0.03570 0.04254 0.06784 Eigenvalues --- 0.07354 0.08578 0.09381 0.09519 0.10198 Eigenvalues --- 0.10453 0.12893 0.13963 0.14057 0.15310 Eigenvalues --- 0.18394 0.18894 0.21802 0.24356 0.26047 Eigenvalues --- 0.27885 0.28664 0.29399 0.30533 0.30916 Eigenvalues --- 0.32244 0.34055 0.34067 0.38474 0.39997 Eigenvalues --- 0.40713 0.43278 0.44803 0.55564 0.64130 Eigenvalues --- 0.66142 Eigenvectors required to have negative eigenvalues: R14 R8 R16 R11 R15 1 -0.39563 -0.37435 -0.31656 -0.27077 -0.23171 R9 D5 D18 D9 D68 1 -0.19988 0.18190 -0.18069 0.16246 0.15173 RFO step: Lambda0=6.098153009D-09 Lambda=-2.96371485D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.05361544 RMS(Int)= 0.00181370 Iteration 2 RMS(Cart)= 0.00169867 RMS(Int)= 0.00088314 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00088314 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02898 0.00007 0.00000 -0.00031 -0.00031 2.02867 R2 2.63914 -0.00038 0.00000 0.00298 0.00327 2.64241 R3 2.58549 -0.00036 0.00000 0.00657 0.00660 2.59209 R4 2.02894 0.00000 0.00000 0.00036 0.00036 2.02930 R5 2.58424 0.00059 0.00000 -0.00702 -0.00674 2.57750 R6 2.02501 -0.00021 0.00000 0.00601 0.00702 2.03203 R7 2.02705 0.00021 0.00000 -0.00284 -0.00236 2.02469 R8 4.21939 0.00002 0.00000 -0.10801 -0.10939 4.11000 R9 4.69536 0.00018 0.00000 -0.02352 -0.02380 4.67156 R10 4.59024 -0.00005 0.00000 -0.05217 -0.05213 4.53810 R11 5.06803 -0.00005 0.00000 -0.12528 -0.12479 4.94324 R12 2.02733 0.00012 0.00000 -0.00049 0.00031 2.02764 R13 2.02504 -0.00026 0.00000 0.00400 0.00516 2.03020 R14 4.19937 -0.00002 0.00000 0.10016 0.09880 4.29817 R15 4.69869 0.00011 0.00000 -0.01219 -0.01315 4.68555 R16 5.04384 0.00004 0.00000 0.11328 0.11363 5.15747 R17 4.58063 0.00002 0.00000 0.06372 0.06391 4.64454 R18 2.63728 -0.00013 0.00000 0.00782 0.00800 2.64528 R19 2.24853 -0.00011 0.00000 -0.00014 -0.00014 2.24839 R20 2.81123 -0.00017 0.00000 -0.00556 -0.00565 2.80558 R21 2.63759 0.00006 0.00000 -0.00767 -0.00746 2.63013 R22 2.24935 -0.00073 0.00000 0.00291 0.00291 2.25226 R23 2.80816 0.00014 0.00000 0.00546 0.00540 2.81356 R24 2.01046 0.00002 0.00000 -0.00236 -0.00107 2.00938 R25 2.60015 -0.00012 0.00000 -0.00112 -0.00166 2.59849 R26 2.00955 0.00022 0.00000 -0.00304 -0.00220 2.00735 A1 2.06285 0.00016 0.00000 -0.00606 -0.00676 2.05609 A2 2.07581 0.00019 0.00000 -0.00701 -0.00738 2.06843 A3 2.12483 -0.00035 0.00000 0.00895 0.00964 2.13447 A4 2.06457 -0.00011 0.00000 -0.00521 -0.00600 2.05857 A5 2.12190 0.00006 0.00000 0.00848 0.00965 2.13155 A6 2.07737 0.00005 0.00000 -0.00358 -0.00416 2.07321 A7 2.10340 0.00032 0.00000 -0.02002 -0.01863 2.08476 A8 2.10848 -0.00019 0.00000 0.00862 0.00699 2.11548 A9 1.73158 0.00022 0.00000 0.00300 0.00167 1.73325 A10 1.62676 0.00008 0.00000 -0.02254 -0.02282 1.60394 A11 2.00486 -0.00016 0.00000 0.00663 0.00708 2.01194 A12 1.94082 0.00003 0.00000 0.03498 0.03369 1.97450 A13 1.48419 -0.00010 0.00000 0.00506 0.00541 1.48960 A14 2.10914 -0.00011 0.00000 0.00289 0.00137 2.11051 A15 2.10277 0.00015 0.00000 -0.00196 -0.00054 2.10223 A16 1.73373 0.00000 0.00000 -0.01317 -0.01509 1.71864 A17 1.62513 0.00002 0.00000 0.01820 0.01725 1.64238 A18 2.00362 -0.00006 0.00000 0.00490 0.00530 2.00892 A19 1.48371 -0.00005 0.00000 -0.01053 -0.00986 1.47385 A20 1.94629 0.00004 0.00000 -0.02328 -0.02448 1.92181 A21 2.13859 -0.00005 0.00000 -0.00423 -0.00399 2.13459 A22 1.85818 -0.00003 0.00000 0.00094 0.00043 1.85861 A23 2.28621 0.00008 0.00000 0.00341 0.00366 2.28986 A24 2.13755 0.00004 0.00000 0.00481 0.00503 2.14258 A25 1.85819 -0.00005 0.00000 0.00057 0.00007 1.85826 A26 2.28719 0.00001 0.00000 -0.00554 -0.00530 2.28190 A27 1.92627 0.00004 0.00000 0.00023 0.00009 1.92637 A28 1.63342 -0.00008 0.00000 0.01944 0.01983 1.65324 A29 1.90515 -0.00013 0.00000 -0.00041 -0.00155 1.90360 A30 0.71907 -0.00005 0.00000 -0.01332 -0.01272 0.70635 A31 1.51335 -0.00008 0.00000 0.05099 0.05174 1.56509 A32 1.32416 0.00000 0.00000 -0.06811 -0.06781 1.25635 A33 2.30754 -0.00012 0.00000 -0.01385 -0.01670 2.29085 A34 1.29552 -0.00005 0.00000 -0.00060 0.00046 1.29597 A35 2.02817 -0.00002 0.00000 -0.07218 -0.07245 1.95572 A36 1.71198 -0.00002 0.00000 0.03712 0.03671 1.74869 A37 2.09536 -0.00014 0.00000 0.01168 0.01120 2.10656 A38 1.88247 0.00017 0.00000 0.00353 0.00292 1.88538 A39 2.20488 0.00002 0.00000 0.00657 0.00648 2.21136 A40 1.63227 0.00010 0.00000 -0.01315 -0.01296 1.61931 A41 1.90256 -0.00006 0.00000 0.01219 0.01088 1.91345 A42 0.71628 -0.00003 0.00000 0.01801 0.01854 0.73482 A43 1.29209 0.00009 0.00000 0.00737 0.00818 1.30027 A44 1.71500 -0.00003 0.00000 -0.02764 -0.02787 1.68713 A45 2.01424 -0.00002 0.00000 0.06017 0.05981 2.07406 A46 1.51705 0.00005 0.00000 -0.04267 -0.04185 1.47520 A47 2.30214 0.00000 0.00000 0.02612 0.02360 2.32574 A48 1.31191 0.00003 0.00000 0.05178 0.05200 1.36391 A49 1.88517 -0.00012 0.00000 -0.00268 -0.00291 1.88226 A50 2.09812 0.00005 0.00000 -0.00997 -0.01073 2.08739 A51 2.20714 0.00004 0.00000 -0.00873 -0.00889 2.19825 D1 0.00118 0.00000 0.00000 -0.00872 -0.00866 -0.00749 D2 -2.92823 0.00002 0.00000 -0.00652 -0.00534 -2.93358 D3 2.92849 0.00003 0.00000 -0.03175 -0.03263 2.89586 D4 -0.00092 0.00005 0.00000 -0.02955 -0.02931 -0.03023 D5 -2.80340 0.00007 0.00000 -0.01190 -0.01213 -2.81553 D6 -0.06493 -0.00006 0.00000 -0.02427 -0.02352 -0.08845 D7 1.87076 -0.00013 0.00000 -0.03680 -0.03673 1.83403 D8 1.43835 -0.00013 0.00000 -0.03163 -0.03087 1.40748 D9 0.55402 0.00005 0.00000 0.01115 0.01190 0.56592 D10 -2.99070 -0.00008 0.00000 -0.00122 0.00051 -2.99019 D11 -1.05501 -0.00015 0.00000 -0.01375 -0.01270 -1.06771 D12 -1.48742 -0.00016 0.00000 -0.00857 -0.00684 -1.49426 D13 2.99570 0.00002 0.00000 -0.02141 -0.02341 2.97229 D14 -0.55281 -0.00005 0.00000 -0.00354 -0.00414 -0.55695 D15 1.06267 0.00007 0.00000 -0.02937 -0.03010 1.03257 D16 1.49393 0.00007 0.00000 -0.02001 -0.02221 1.47172 D17 0.06780 0.00007 0.00000 -0.01901 -0.01986 0.04794 D18 2.80248 0.00000 0.00000 -0.00115 -0.00060 2.80188 D19 -1.86523 0.00012 0.00000 -0.02697 -0.02656 -1.89178 D20 -1.43397 0.00011 0.00000 -0.01761 -0.01867 -1.45263 D21 2.82394 0.00022 0.00000 0.06759 0.06652 2.89046 D22 0.89676 0.00032 0.00000 0.07323 0.07272 0.96948 D23 -2.83450 -0.00011 0.00000 0.08205 0.08217 -2.75233 D24 -0.90929 0.00002 0.00000 0.09342 0.09288 -0.81641 D25 -3.00104 -0.00015 0.00000 -0.02441 -0.02504 -3.02608 D26 0.16071 -0.00010 0.00000 -0.02956 -0.03005 0.13066 D27 1.84454 -0.00005 0.00000 0.06433 0.06363 1.90816 D28 2.22967 -0.00002 0.00000 0.06265 0.06146 2.29114 D29 1.53288 0.00001 0.00000 0.09596 0.09631 1.62919 D30 -2.80403 -0.00003 0.00000 0.01121 0.01120 -2.79283 D31 -0.10058 0.00009 0.00000 0.05688 0.05720 -0.04338 D32 -1.27455 0.00001 0.00000 0.05870 0.05813 -1.21642 D33 -0.88941 0.00003 0.00000 0.05702 0.05597 -0.83344 D34 -1.58620 0.00006 0.00000 0.09033 0.09082 -1.49539 D35 0.36007 0.00002 0.00000 0.00558 0.00570 0.36578 D36 3.06352 0.00015 0.00000 0.05125 0.05171 3.11523 D37 3.00668 0.00006 0.00000 0.00093 0.00163 3.00831 D38 -0.15665 0.00007 0.00000 -0.00619 -0.00566 -0.16231 D39 -1.85311 0.00004 0.00000 0.03543 0.03636 -1.81676 D40 -1.54563 -0.00004 0.00000 0.07005 0.06955 -1.47608 D41 -2.23717 -0.00001 0.00000 0.03244 0.03367 -2.20350 D42 0.08934 -0.00001 0.00000 0.04305 0.04265 0.13199 D43 2.80940 -0.00007 0.00000 -0.00445 -0.00441 2.80499 D44 1.26416 0.00005 0.00000 0.02767 0.02846 1.29262 D45 1.57165 -0.00003 0.00000 0.06228 0.06165 1.63330 D46 0.88011 0.00000 0.00000 0.02467 0.02577 0.90588 D47 -3.07656 0.00000 0.00000 0.03528 0.03475 -3.04182 D48 -0.35650 -0.00005 0.00000 -0.01221 -0.01231 -0.36881 D49 0.00560 0.00006 0.00000 -0.09452 -0.09474 -0.08914 D50 -0.42336 0.00010 0.00000 -0.08406 -0.08308 -0.50644 D51 0.04186 -0.00001 0.00000 -0.13380 -0.13475 -0.09290 D52 -1.74653 0.00002 0.00000 -0.08339 -0.08315 -1.82969 D53 1.85024 0.00008 0.00000 -0.03186 -0.03186 1.81837 D54 -0.02428 -0.00001 0.00000 -0.14140 -0.14044 -0.16472 D55 -0.45324 0.00003 0.00000 -0.13094 -0.12877 -0.58202 D56 0.01198 -0.00008 0.00000 -0.18068 -0.18045 -0.16847 D57 -1.77641 -0.00005 0.00000 -0.13026 -0.12885 -1.90526 D58 1.82036 0.00001 0.00000 -0.07874 -0.07756 1.74280 D59 0.43323 0.00003 0.00000 -0.08190 -0.08325 0.34998 D60 0.00427 0.00008 0.00000 -0.07144 -0.07158 -0.06732 D61 0.46949 -0.00004 0.00000 -0.12118 -0.12326 0.34623 D62 -1.31890 0.00000 0.00000 -0.07076 -0.07166 -1.39056 D63 2.27787 0.00005 0.00000 -0.01924 -0.02037 2.25750 D64 1.75893 -0.00001 0.00000 -0.07128 -0.07172 1.68721 D65 1.32997 0.00003 0.00000 -0.06082 -0.06006 1.26991 D66 1.79519 -0.00009 0.00000 -0.11057 -0.11173 1.68345 D67 0.00680 -0.00005 0.00000 -0.06015 -0.06013 -0.05334 D68 -2.67962 0.00000 0.00000 -0.00862 -0.00884 -2.68846 D69 -1.85596 0.00007 0.00000 -0.02038 -0.02074 -1.87670 D70 -2.28492 0.00012 0.00000 -0.00992 -0.00907 -2.29400 D71 -1.81970 0.00000 0.00000 -0.05966 -0.06075 -1.88045 D72 2.67509 0.00004 0.00000 -0.00925 -0.00915 2.66594 D73 -0.01132 0.00009 0.00000 0.04228 0.04214 0.03082 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.208701 0.001800 NO RMS Displacement 0.053631 0.001200 NO Predicted change in Energy=-8.814163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313331 2.664977 0.606327 2 1 0 -0.454037 3.079098 1.586718 3 6 0 0.149009 1.348516 0.514534 4 1 0 0.346957 0.819775 1.428005 5 6 0 -0.327019 3.513741 -0.471127 6 1 0 -0.491493 3.115032 -1.456141 7 1 0 -0.553630 4.554479 -0.355154 8 6 0 0.584296 0.812943 -0.661926 9 1 0 1.076667 -0.140112 -0.685150 10 1 0 0.154104 1.126567 -1.595078 11 6 0 2.288021 2.012934 -2.556929 12 6 0 1.588219 4.173495 -2.248110 13 8 0 1.771916 3.155599 -3.179384 14 8 0 1.284901 5.283766 -2.557604 15 8 0 2.634060 1.055156 -3.172182 16 6 0 2.265520 2.281791 -1.096999 17 1 0 2.879359 1.722852 -0.432591 18 6 0 1.803137 3.562819 -0.907354 19 1 0 2.018487 4.186743 -0.075065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073528 0.000000 3 C 1.398304 2.123242 0.000000 4 H 2.125066 2.402358 1.073862 0.000000 5 C 1.371676 2.107077 2.426176 3.364283 0.000000 6 H 2.118505 3.043301 2.722936 3.780146 1.075302 7 H 2.133637 2.440805 3.395329 4.235413 1.071418 8 C 2.417484 3.357081 1.363955 2.103376 2.856783 9 H 3.386522 4.227027 2.125043 2.432958 3.920050 10 H 2.726056 3.782332 2.121262 3.044724 2.682041 11 C 4.147093 5.081870 3.801409 4.590322 3.666255 12 C 3.746909 4.480449 4.205239 5.128547 2.694640 13 O 4.349778 5.260841 4.420906 5.358603 3.445062 14 O 4.407137 5.005983 5.120007 6.057395 3.175636 15 O 5.055271 6.023273 4.455717 5.142759 4.701950 16 C 3.114262 3.903080 2.819160 3.491994 2.937802 17 H 3.487150 4.126565 2.914101 3.269621 3.672823 18 C 2.752596 3.398414 3.108222 3.885698 2.174918 19 H 2.866608 3.178329 3.449363 4.048420 2.472083 6 7 8 9 10 6 H 0.000000 7 H 1.813296 0.000000 8 C 2.662275 3.922763 0.000000 9 H 3.694525 4.980557 1.072979 0.000000 10 H 2.095254 3.713338 1.074335 1.812062 0.000000 11 C 3.186229 4.402527 2.816681 3.099442 2.502879 12 C 2.464298 2.883739 3.849305 4.616464 3.430293 13 O 2.845037 3.916798 3.638141 4.191216 3.040447 14 O 3.012010 2.960210 4.906393 5.741768 4.414460 15 O 4.117884 5.508383 3.249859 3.168512 2.939820 16 C 2.902481 3.696357 2.274493 2.729214 2.457784 17 H 3.787937 4.450789 2.479484 2.604634 3.022242 18 C 2.401460 2.615850 3.017884 3.780057 3.021191 19 H 3.058747 2.613324 3.712658 4.470001 3.892433 11 12 13 14 15 11 C 0.000000 12 C 2.291968 0.000000 13 O 1.399821 1.391807 0.000000 14 O 3.421197 1.191843 2.269997 0.000000 15 O 1.189798 3.416392 2.270508 4.480968 0.000000 16 C 1.484649 2.315672 2.311604 3.479488 2.438614 17 H 2.224105 3.311918 3.289995 4.442757 2.830433 18 C 2.314811 1.488873 2.308446 2.439991 3.479692 19 H 3.310248 2.215272 3.280373 2.811513 4.447236 16 17 18 19 16 C 0.000000 17 H 1.063320 0.000000 18 C 1.375062 2.183834 0.000000 19 H 2.175826 2.634328 1.062243 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402391 -0.856289 -0.085341 2 1 0 3.116498 -1.461313 0.440452 3 6 0 2.548213 0.532702 -0.016837 4 1 0 3.362110 0.925294 0.563355 5 6 0 1.257626 -1.450905 -0.551646 6 1 0 0.684949 -0.964603 -1.320948 7 1 0 1.108684 -2.508778 -0.470059 8 6 0 1.573132 1.386294 -0.442242 9 1 0 1.635652 2.438570 -0.242016 10 1 0 0.930969 1.115259 -1.259776 11 6 0 -1.192124 1.206712 0.062540 12 6 0 -1.333790 -1.080736 0.087586 13 8 0 -1.824644 0.086701 -0.489720 14 8 0 -1.809421 -2.153268 -0.122033 15 8 0 -1.530206 2.318426 -0.193217 16 6 0 -0.102732 0.690808 0.929289 17 1 0 0.316967 1.299212 1.693715 18 6 0 -0.158102 -0.683003 0.909965 19 1 0 0.190652 -1.332020 1.675150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5517213 1.1367248 0.7343936 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.4968672033 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119332855 A.U. after 15 cycles Convg = 0.5240D-08 -V/T = 2.0022 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 0.000680875 0.001327595 0.001692973 2 1 -0.000466439 -0.000134845 0.000511378 3 6 -0.001399497 0.002229279 0.002093223 4 1 -0.000193918 0.000329379 0.000300130 5 6 -0.000221220 -0.008219415 -0.001983669 6 1 0.000029296 0.002321101 0.001515797 7 1 -0.000967856 0.000628228 0.000367997 8 6 -0.001346802 0.003050118 -0.005241730 9 1 -0.000094498 0.000237564 -0.000278172 10 1 0.001755993 -0.001019078 0.001671321 11 6 0.001082569 0.000793803 0.000570844 12 6 -0.001663140 0.003241915 -0.001290691 13 8 0.000180535 -0.000926305 0.000088874 14 8 0.001170661 -0.003361730 0.000843759 15 8 -0.000307093 -0.000051178 -0.000344303 16 6 -0.001524603 -0.002354784 0.000111379 17 1 0.000811720 0.000230757 -0.000441918 18 6 0.002340785 0.000644028 -0.001667413 19 1 0.000132633 0.001033566 0.001480220 ------------------------------------------------------------------- Cartesian Forces: Max 0.008219415 RMS 0.001853351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003648678 RMS 0.000744483 Search for a saddle point. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 29 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02203 0.00109 0.00361 0.00674 0.00790 Eigenvalues --- 0.01038 0.01223 0.01477 0.01701 0.01779 Eigenvalues --- 0.02081 0.02164 0.02548 0.03064 0.03178 Eigenvalues --- 0.03311 0.03389 0.03601 0.04311 0.06784 Eigenvalues --- 0.07345 0.08830 0.09157 0.09639 0.10125 Eigenvalues --- 0.10510 0.12896 0.13879 0.14060 0.15320 Eigenvalues --- 0.18400 0.18892 0.21806 0.24340 0.26046 Eigenvalues --- 0.27910 0.28654 0.29469 0.30411 0.31018 Eigenvalues --- 0.32257 0.33977 0.34151 0.38456 0.40025 Eigenvalues --- 0.40709 0.43355 0.44890 0.55548 0.64164 Eigenvalues --- 0.66181 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R15 1 0.39306 0.37481 0.29609 0.29496 0.22399 R9 D5 D18 D9 D68 1 0.20958 -0.18668 0.18048 -0.16545 -0.15735 RFO step: Lambda0=2.822200388D-06 Lambda=-8.57452034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03069179 RMS(Int)= 0.00062100 Iteration 2 RMS(Cart)= 0.00056886 RMS(Int)= 0.00029119 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00048 0.00000 0.00036 0.00036 2.02903 R2 2.64241 -0.00271 0.00000 -0.00439 -0.00434 2.63808 R3 2.59209 -0.00134 0.00000 -0.00731 -0.00741 2.58468 R4 2.02930 0.00006 0.00000 -0.00023 -0.00023 2.02907 R5 2.57750 0.00304 0.00000 0.00684 0.00700 2.58450 R6 2.03203 -0.00147 0.00000 -0.00857 -0.00829 2.02374 R7 2.02469 0.00086 0.00000 0.00294 0.00302 2.02770 R8 4.11000 0.00082 0.00000 0.07391 0.07345 4.18345 R9 4.67156 0.00116 0.00000 0.02941 0.02939 4.70095 R10 4.53810 -0.00049 0.00000 0.03494 0.03492 4.57302 R11 4.94324 0.00039 0.00000 0.07854 0.07876 5.02200 R12 2.02764 0.00051 0.00000 0.00000 0.00023 2.02786 R13 2.03020 -0.00212 0.00000 -0.00764 -0.00722 2.02298 R14 4.29817 -0.00052 0.00000 -0.05945 -0.05981 4.23835 R15 4.68555 0.00065 0.00000 0.00586 0.00551 4.69105 R16 5.15747 -0.00074 0.00000 -0.07288 -0.07275 5.08471 R17 4.64454 -0.00085 0.00000 -0.03985 -0.03982 4.60472 R18 2.64528 -0.00087 0.00000 -0.00727 -0.00720 2.63808 R19 2.24839 0.00013 0.00000 0.00040 0.00040 2.24879 R20 2.80558 -0.00041 0.00000 0.00254 0.00254 2.80812 R21 2.63013 0.00010 0.00000 0.00502 0.00506 2.63520 R22 2.25226 -0.00365 0.00000 -0.00430 -0.00430 2.24796 R23 2.81356 0.00055 0.00000 -0.00165 -0.00169 2.81187 R24 2.00938 -0.00036 0.00000 0.00058 0.00102 2.01040 R25 2.59849 0.00006 0.00000 0.00205 0.00192 2.60041 R26 2.00735 0.00113 0.00000 0.00434 0.00456 2.01191 A1 2.05609 0.00071 0.00000 0.00993 0.00968 2.06577 A2 2.06843 0.00118 0.00000 0.01056 0.01045 2.07888 A3 2.13447 -0.00182 0.00000 -0.01608 -0.01594 2.11853 A4 2.05857 -0.00035 0.00000 0.00607 0.00577 2.06435 A5 2.13155 -0.00013 0.00000 -0.00984 -0.00936 2.12218 A6 2.07321 0.00053 0.00000 0.00470 0.00444 2.07765 A7 2.08476 0.00227 0.00000 0.02302 0.02341 2.10818 A8 2.11548 -0.00140 0.00000 -0.00905 -0.00957 2.10591 A9 1.73325 0.00150 0.00000 0.00201 0.00168 1.73493 A10 1.60394 0.00073 0.00000 0.01091 0.01094 1.61488 A11 2.01194 -0.00108 0.00000 -0.01062 -0.01046 2.00148 A12 1.97450 -0.00028 0.00000 -0.02099 -0.02145 1.95305 A13 1.48960 -0.00049 0.00000 -0.00304 -0.00300 1.48660 A14 2.11051 -0.00068 0.00000 -0.00492 -0.00545 2.10506 A15 2.10223 0.00110 0.00000 0.00631 0.00682 2.10905 A16 1.71864 0.00069 0.00000 0.01376 0.01308 1.73172 A17 1.64238 0.00065 0.00000 -0.00680 -0.00728 1.63510 A18 2.00892 -0.00060 0.00000 -0.00555 -0.00544 2.00348 A19 1.47385 -0.00039 0.00000 0.00156 0.00184 1.47569 A20 1.92181 -0.00010 0.00000 0.01519 0.01484 1.93665 A21 2.13459 -0.00044 0.00000 0.00161 0.00165 2.13625 A22 1.85861 0.00009 0.00000 0.00076 0.00063 1.85924 A23 2.28986 0.00034 0.00000 -0.00248 -0.00243 2.28743 A24 2.14258 -0.00015 0.00000 -0.00362 -0.00354 2.13903 A25 1.85826 0.00007 0.00000 0.00038 0.00019 1.85845 A26 2.28190 0.00008 0.00000 0.00343 0.00352 2.28542 A27 1.92637 0.00010 0.00000 0.00070 0.00067 1.92704 A28 1.65324 -0.00002 0.00000 -0.01062 -0.01041 1.64283 A29 1.90360 -0.00083 0.00000 -0.00162 -0.00199 1.90161 A30 0.70635 -0.00033 0.00000 0.00671 0.00690 0.71325 A31 1.56509 -0.00002 0.00000 -0.02904 -0.02879 1.53630 A32 1.25635 0.00036 0.00000 0.03769 0.03778 1.29413 A33 2.29085 -0.00066 0.00000 0.00894 0.00806 2.29891 A34 1.29597 0.00011 0.00000 -0.00038 -0.00001 1.29596 A35 1.95572 0.00009 0.00000 0.04074 0.04063 1.99635 A36 1.74869 -0.00020 0.00000 -0.02194 -0.02207 1.72662 A37 2.10656 -0.00052 0.00000 -0.00756 -0.00767 2.09889 A38 1.88538 0.00043 0.00000 -0.00063 -0.00088 1.88451 A39 2.21136 0.00010 0.00000 -0.00229 -0.00226 2.20910 A40 1.61931 0.00056 0.00000 0.00714 0.00713 1.62644 A41 1.91345 -0.00071 0.00000 -0.01150 -0.01188 1.90157 A42 0.73482 -0.00040 0.00000 -0.01396 -0.01377 0.72106 A43 1.30027 0.00028 0.00000 -0.00506 -0.00479 1.29548 A44 1.68713 -0.00019 0.00000 0.01141 0.01133 1.69846 A45 2.07406 -0.00048 0.00000 -0.03334 -0.03339 2.04067 A46 1.47520 0.00051 0.00000 0.02167 0.02190 1.49711 A47 2.32574 -0.00051 0.00000 -0.01820 -0.01883 2.30691 A48 1.36391 -0.00009 0.00000 -0.02590 -0.02587 1.33804 A49 1.88226 -0.00064 0.00000 0.00062 0.00056 1.88282 A50 2.08739 0.00043 0.00000 0.00677 0.00647 2.09386 A51 2.19825 0.00038 0.00000 0.00784 0.00770 2.20596 D1 -0.00749 -0.00003 0.00000 0.00227 0.00234 -0.00515 D2 -2.93358 -0.00036 0.00000 -0.00336 -0.00288 -2.93646 D3 2.89586 0.00049 0.00000 0.02523 0.02503 2.92089 D4 -0.03023 0.00016 0.00000 0.01961 0.01981 -0.01042 D5 -2.81553 0.00073 0.00000 0.00962 0.00963 -2.80590 D6 -0.08845 -0.00007 0.00000 0.01664 0.01688 -0.07157 D7 1.83403 -0.00021 0.00000 0.02130 0.02144 1.85546 D8 1.40748 -0.00018 0.00000 0.01979 0.01998 1.42745 D9 0.56592 0.00027 0.00000 -0.01338 -0.01309 0.55283 D10 -2.99019 -0.00053 0.00000 -0.00637 -0.00584 -2.99603 D11 -1.06771 -0.00067 0.00000 -0.00171 -0.00128 -1.06900 D12 -1.49426 -0.00064 0.00000 -0.00322 -0.00274 -1.49700 D13 2.97229 0.00043 0.00000 0.01753 0.01684 2.98913 D14 -0.55695 -0.00022 0.00000 0.00377 0.00355 -0.55340 D15 1.03257 0.00063 0.00000 0.02325 0.02309 1.05565 D16 1.47172 0.00051 0.00000 0.01990 0.01915 1.49087 D17 0.04794 0.00020 0.00000 0.01172 0.01144 0.05938 D18 2.80188 -0.00045 0.00000 -0.00204 -0.00185 2.80003 D19 -1.89178 0.00040 0.00000 0.01744 0.01769 -1.87410 D20 -1.45263 0.00028 0.00000 0.01409 0.01375 -1.43889 D21 2.89046 0.00097 0.00000 -0.02670 -0.02716 2.86330 D22 0.96948 0.00157 0.00000 -0.02812 -0.02837 0.94111 D23 -2.75233 -0.00046 0.00000 -0.05100 -0.05111 -2.80344 D24 -0.81641 -0.00019 0.00000 -0.05629 -0.05663 -0.87303 D25 -3.02608 -0.00048 0.00000 0.00486 0.00463 -3.02145 D26 0.13066 -0.00018 0.00000 0.01197 0.01181 0.14247 D27 1.90816 -0.00080 0.00000 -0.03624 -0.03646 1.87170 D28 2.29114 -0.00060 0.00000 -0.03362 -0.03403 2.25710 D29 1.62919 -0.00028 0.00000 -0.05396 -0.05385 1.57535 D30 -2.79283 -0.00006 0.00000 -0.00566 -0.00571 -2.79854 D31 -0.04338 0.00001 0.00000 -0.03029 -0.03019 -0.07357 D32 -1.21642 -0.00044 0.00000 -0.02830 -0.02847 -1.24489 D33 -0.83344 -0.00024 0.00000 -0.02568 -0.02604 -0.85948 D34 -1.49539 0.00007 0.00000 -0.04602 -0.04585 -1.54124 D35 0.36578 0.00030 0.00000 0.00228 0.00229 0.36806 D36 3.11523 0.00036 0.00000 -0.02235 -0.02219 3.09303 D37 3.00831 0.00015 0.00000 0.00295 0.00320 3.01151 D38 -0.16231 0.00026 0.00000 0.00904 0.00922 -0.15309 D39 -1.81676 0.00037 0.00000 -0.01908 -0.01877 -1.83552 D40 -1.47608 -0.00035 0.00000 -0.03924 -0.03936 -1.51544 D41 -2.20350 0.00018 0.00000 -0.01701 -0.01669 -2.22019 D42 0.13199 -0.00030 0.00000 -0.02862 -0.02872 0.10327 D43 2.80499 0.00008 0.00000 0.00194 0.00193 2.80692 D44 1.29262 0.00048 0.00000 -0.01250 -0.01223 1.28040 D45 1.63330 -0.00023 0.00000 -0.03266 -0.03282 1.60048 D46 0.90588 0.00030 0.00000 -0.01043 -0.01015 0.89573 D47 -3.04182 -0.00018 0.00000 -0.02204 -0.02218 -3.06400 D48 -0.36881 0.00020 0.00000 0.00852 0.00847 -0.36034 D49 -0.08914 0.00043 0.00000 0.05224 0.05202 -0.03712 D50 -0.50644 0.00055 0.00000 0.04653 0.04675 -0.45969 D51 -0.09290 0.00019 0.00000 0.07174 0.07133 -0.02157 D52 -1.82969 0.00034 0.00000 0.04837 0.04835 -1.78134 D53 1.81837 -0.00006 0.00000 0.01590 0.01580 1.83417 D54 -0.16472 0.00024 0.00000 0.07691 0.07717 -0.08755 D55 -0.58202 0.00036 0.00000 0.07121 0.07189 -0.51012 D56 -0.16847 0.00000 0.00000 0.09641 0.09648 -0.07200 D57 -1.90526 0.00015 0.00000 0.07305 0.07350 -1.83177 D58 1.74280 -0.00024 0.00000 0.04057 0.04094 1.78374 D59 0.34998 0.00015 0.00000 0.04616 0.04566 0.39564 D60 -0.06732 0.00027 0.00000 0.04046 0.04039 -0.02693 D61 0.34623 -0.00009 0.00000 0.06566 0.06497 0.41120 D62 -1.39056 0.00006 0.00000 0.04229 0.04199 -1.34857 D63 2.25750 -0.00034 0.00000 0.00982 0.00944 2.26694 D64 1.68721 0.00025 0.00000 0.03930 0.03908 1.72629 D65 1.26991 0.00037 0.00000 0.03359 0.03381 1.30372 D66 1.68345 0.00001 0.00000 0.05879 0.05839 1.74184 D67 -0.05334 0.00016 0.00000 0.03543 0.03541 -0.01793 D68 -2.68846 -0.00024 0.00000 0.00295 0.00286 -2.68560 D69 -1.87670 0.00015 0.00000 0.01128 0.01109 -1.86561 D70 -2.29400 0.00027 0.00000 0.00558 0.00582 -2.28818 D71 -1.88045 -0.00009 0.00000 0.03078 0.03040 -1.85005 D72 2.66594 0.00006 0.00000 0.00742 0.00742 2.67336 D73 0.03082 -0.00033 0.00000 -0.02506 -0.02513 0.00569 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.131921 0.001800 NO RMS Displacement 0.030717 0.001200 NO Predicted change in Energy=-4.785099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312576 2.662579 0.633449 2 1 0 -0.455508 3.059972 1.620626 3 6 0 0.149965 1.351512 0.506954 4 1 0 0.349175 0.793736 1.402565 5 6 0 -0.344481 3.513038 -0.437275 6 1 0 -0.512447 3.141591 -1.427567 7 1 0 -0.574559 4.552549 -0.303713 8 6 0 0.579708 0.856021 -0.693171 9 1 0 1.060372 -0.101823 -0.748306 10 1 0 0.150325 1.196377 -1.612838 11 6 0 2.314771 1.991064 -2.542362 12 6 0 1.583112 4.145766 -2.271773 13 8 0 1.785288 3.111530 -3.185050 14 8 0 1.261933 5.241297 -2.606036 15 8 0 2.681541 1.028339 -3.137985 16 6 0 2.268831 2.278532 -1.085162 17 1 0 2.885041 1.732562 -0.411368 18 6 0 1.815207 3.567234 -0.920658 19 1 0 2.019447 4.208296 -0.095537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073717 0.000000 3 C 1.396009 2.127369 0.000000 4 H 2.126506 2.414724 1.073740 0.000000 5 C 1.367753 2.110107 2.410028 3.355707 0.000000 6 H 2.125368 3.049817 2.717636 3.776832 1.070917 7 H 2.125769 2.438245 3.380644 4.230053 1.073014 8 C 2.412415 3.358978 1.367659 2.109297 2.824774 9 H 3.381738 4.231629 2.125253 2.435995 3.890703 10 H 2.722101 3.780914 2.125461 3.048658 2.644560 11 C 4.176082 5.113461 3.793908 4.567232 3.717448 12 C 3.772770 4.526113 4.193220 5.124400 2.735205 13 O 4.379901 5.302674 4.404865 5.336741 3.499628 14 O 4.429800 5.056922 5.104665 6.056634 3.204836 15 O 5.085193 6.050867 4.449595 5.109947 4.756508 16 C 3.124864 3.918413 2.807809 3.475411 2.961952 17 H 3.490176 4.129199 2.910181 3.256127 3.687896 18 C 2.785877 3.445517 3.117776 3.903705 2.213786 19 H 2.891192 3.223238 3.466867 4.085748 2.487634 6 7 8 9 10 6 H 0.000000 7 H 1.804912 0.000000 8 C 2.637417 3.892086 0.000000 9 H 3.668091 4.953165 1.073100 0.000000 10 H 2.063359 3.674664 1.070514 1.805803 0.000000 11 C 3.249560 4.463293 2.778178 3.028585 2.486034 12 C 2.472331 2.948607 3.784340 4.542711 3.344544 13 O 2.892963 3.993435 3.570743 4.097422 2.968630 14 O 2.990982 3.024528 4.832715 5.660452 4.310857 15 O 4.194391 5.572732 3.228701 3.100971 2.959960 16 C 2.932169 3.723799 2.242840 2.690713 2.436713 17 H 3.815881 4.464611 2.482398 2.609198 3.034748 18 C 2.419938 2.657526 2.988125 3.749862 2.978575 19 H 3.053301 2.625017 3.696994 4.463525 3.855837 11 12 13 14 15 11 C 0.000000 12 C 2.291568 0.000000 13 O 1.396010 1.394487 0.000000 14 O 3.417095 1.189570 2.268274 0.000000 15 O 1.190011 3.416902 2.268296 4.477418 0.000000 16 C 1.485995 2.316208 2.310244 3.479206 2.438728 17 H 2.221074 3.313560 3.286993 4.445478 2.823435 18 C 2.315988 1.487978 2.309986 2.439077 3.480383 19 H 3.315160 2.220428 3.286764 2.818426 4.450504 16 17 18 19 16 C 0.000000 17 H 1.063860 0.000000 18 C 1.376077 2.184020 0.000000 19 H 2.183011 2.641640 1.064659 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462694 -0.754406 -0.059284 2 1 0 3.216339 -1.302816 0.473759 3 6 0 2.512475 0.640415 -0.030349 4 1 0 3.300241 1.109835 0.528210 5 6 0 1.361749 -1.418298 -0.526098 6 1 0 0.756047 -0.997322 -1.302479 7 1 0 1.279676 -2.483040 -0.421478 8 6 0 1.469722 1.403997 -0.477673 9 1 0 1.463641 2.465704 -0.321844 10 1 0 0.843804 1.064010 -1.276820 11 6 0 -1.243567 1.165664 0.069625 12 6 0 -1.289180 -1.125423 0.080654 13 8 0 -1.825046 0.027585 -0.492071 14 8 0 -1.719807 -2.211337 -0.143907 15 8 0 -1.627381 2.265013 -0.175822 16 6 0 -0.126661 0.690425 0.926859 17 1 0 0.266136 1.316964 1.691683 18 6 0 -0.143632 -0.685540 0.922261 19 1 0 0.230389 -1.324430 1.687392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5550306 1.1337952 0.7345222 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5492474428 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119778189 A.U. after 14 cycles Convg = 0.9990D-08 -V/T = 2.0022 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 0.000014869 -0.000545480 -0.000114886 2 1 0.000118723 0.000082001 -0.000124914 3 6 -0.000229871 -0.000507248 -0.000269457 4 1 0.000171647 0.000029069 -0.000058143 5 6 -0.000343945 0.001757697 0.000336407 6 1 -0.000101062 -0.000434559 -0.000048717 7 1 -0.000249266 0.000072433 -0.000066999 8 6 0.000588986 -0.000373847 0.000548213 9 1 -0.000077024 0.000038442 -0.000231975 10 1 -0.000135846 0.000224510 -0.000158908 11 6 0.000042841 -0.000431666 -0.000092287 12 6 0.000080269 -0.000254880 0.000264739 13 8 -0.000102009 -0.000020553 0.000033742 14 8 -0.000143751 0.000551304 -0.000142607 15 8 0.000084320 0.000089917 0.000094697 16 6 -0.000626609 -0.000118271 0.000816386 17 1 0.000248911 0.000243227 -0.000136399 18 6 0.000778067 -0.000044603 -0.000320777 19 1 -0.000119252 -0.000357493 -0.000328114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757697 RMS 0.000379119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000586606 RMS 0.000148079 Search for a saddle point. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 25 26 29 30 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02104 -0.00064 0.00501 0.00657 0.00805 Eigenvalues --- 0.01022 0.01239 0.01399 0.01739 0.01801 Eigenvalues --- 0.02070 0.02157 0.02559 0.03079 0.03178 Eigenvalues --- 0.03367 0.03386 0.03593 0.04275 0.06796 Eigenvalues --- 0.07351 0.09068 0.09480 0.09760 0.10183 Eigenvalues --- 0.10481 0.12890 0.13952 0.14066 0.15323 Eigenvalues --- 0.18427 0.18906 0.21804 0.24351 0.26049 Eigenvalues --- 0.27955 0.28668 0.29462 0.30487 0.30962 Eigenvalues --- 0.32259 0.34019 0.34139 0.38537 0.40029 Eigenvalues --- 0.40717 0.43389 0.44824 0.55590 0.64198 Eigenvalues --- 0.66240 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 0.38745 0.38555 0.30575 0.28256 0.21870 R15 D5 D18 D9 D68 1 0.21009 -0.18553 0.17682 -0.16239 -0.14649 RFO step: Lambda0=4.444861855D-07 Lambda=-7.91686546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06726290 RMS(Int)= 0.00285480 Iteration 2 RMS(Cart)= 0.00287840 RMS(Int)= 0.00116071 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00116069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 -0.00010 0.00000 -0.00057 -0.00057 2.02846 R2 2.63808 0.00048 0.00000 0.00246 0.00363 2.64171 R3 2.58468 0.00049 0.00000 0.00294 0.00381 2.58848 R4 2.02907 -0.00003 0.00000 -0.00067 -0.00067 2.02841 R5 2.58450 -0.00032 0.00000 0.00148 0.00188 2.58638 R6 2.02374 0.00013 0.00000 0.00446 0.00549 2.02923 R7 2.02770 -0.00008 0.00000 -0.00199 -0.00060 2.02710 R8 4.18345 0.00010 0.00000 0.05480 0.05269 4.23614 R9 4.70095 -0.00014 0.00000 -0.01345 -0.01379 4.68716 R10 4.57302 0.00024 0.00000 0.02925 0.02908 4.60210 R11 5.02200 0.00028 0.00000 0.08652 0.08659 5.10859 R12 2.02786 -0.00009 0.00000 -0.00408 -0.00275 2.02512 R13 2.02298 0.00021 0.00000 0.00741 0.00844 2.03142 R14 4.23835 -0.00006 0.00000 -0.05259 -0.05460 4.18375 R15 4.69105 -0.00008 0.00000 0.02915 0.02918 4.72023 R16 5.08471 0.00000 0.00000 -0.02869 -0.02855 5.05616 R17 4.60472 0.00000 0.00000 -0.04885 -0.04865 4.55607 R18 2.63808 0.00020 0.00000 0.00199 0.00198 2.64006 R19 2.24879 -0.00009 0.00000 -0.00150 -0.00150 2.24730 R20 2.80812 -0.00001 0.00000 0.00006 -0.00008 2.80805 R21 2.63520 0.00018 0.00000 0.00670 0.00685 2.64205 R22 2.24796 0.00059 0.00000 0.00271 0.00271 2.25067 R23 2.81187 -0.00008 0.00000 -0.00309 -0.00301 2.80886 R24 2.01040 0.00000 0.00000 -0.00155 -0.00060 2.00980 R25 2.60041 -0.00001 0.00000 -0.00095 -0.00225 2.59816 R26 2.01191 -0.00036 0.00000 -0.00659 -0.00525 2.00666 A1 2.06577 -0.00008 0.00000 -0.00763 -0.00840 2.05737 A2 2.07888 -0.00026 0.00000 -0.01026 -0.01069 2.06819 A3 2.11853 0.00033 0.00000 0.01963 0.02054 2.13907 A4 2.06435 0.00005 0.00000 -0.00493 -0.00539 2.05896 A5 2.12218 0.00004 0.00000 0.00758 0.00769 2.12987 A6 2.07765 -0.00012 0.00000 -0.00696 -0.00710 2.07056 A7 2.10818 -0.00053 0.00000 -0.02878 -0.02757 2.08061 A8 2.10591 0.00038 0.00000 0.01715 0.01659 2.12250 A9 1.73493 -0.00033 0.00000 -0.01051 -0.01375 1.72118 A10 1.61488 -0.00016 0.00000 0.03488 0.03299 1.64787 A11 2.00148 0.00019 0.00000 0.01031 0.01020 2.01168 A12 1.95305 0.00002 0.00000 -0.02147 -0.02229 1.93076 A13 1.48660 0.00019 0.00000 -0.00596 -0.00479 1.48181 A14 2.10506 0.00018 0.00000 0.00923 0.00882 2.11388 A15 2.10905 -0.00023 0.00000 -0.01610 -0.01516 2.09388 A16 1.73172 -0.00010 0.00000 -0.00529 -0.00781 1.72391 A17 1.63510 -0.00010 0.00000 -0.03833 -0.03890 1.59620 A18 2.00348 0.00006 0.00000 0.00401 0.00384 2.00733 A19 1.47569 0.00012 0.00000 0.04360 0.04422 1.51991 A20 1.93665 0.00003 0.00000 0.00997 0.00790 1.94455 A21 2.13625 0.00013 0.00000 0.00506 0.00536 2.14161 A22 1.85924 -0.00012 0.00000 -0.00539 -0.00608 1.85316 A23 2.28743 -0.00001 0.00000 0.00060 0.00092 2.28835 A24 2.13903 0.00011 0.00000 -0.00140 -0.00127 2.13776 A25 1.85845 -0.00015 0.00000 -0.00187 -0.00220 1.85626 A26 2.28542 0.00005 0.00000 0.00313 0.00331 2.28873 A27 1.92704 0.00009 0.00000 0.00186 0.00178 1.92881 A28 1.64283 -0.00008 0.00000 -0.02752 -0.02770 1.61514 A29 1.90161 0.00020 0.00000 0.00226 0.00037 1.90198 A30 0.71325 0.00004 0.00000 0.00702 0.00746 0.72070 A31 1.53630 -0.00015 0.00000 -0.06363 -0.06252 1.47378 A32 1.29413 0.00006 0.00000 0.06800 0.06878 1.36291 A33 2.29891 0.00018 0.00000 0.00770 0.00307 2.30198 A34 1.29596 -0.00003 0.00000 -0.00070 0.00072 1.29668 A35 1.99635 0.00008 0.00000 0.06465 0.06403 2.06038 A36 1.72662 0.00006 0.00000 -0.04567 -0.04623 1.68039 A37 2.09889 -0.00002 0.00000 -0.00871 -0.00954 2.08935 A38 1.88451 0.00004 0.00000 0.00300 0.00305 1.88756 A39 2.20910 -0.00007 0.00000 -0.00546 -0.00482 2.20428 A40 1.62644 -0.00011 0.00000 0.02677 0.02728 1.65372 A41 1.90157 0.00015 0.00000 0.01765 0.01549 1.91705 A42 0.72106 0.00001 0.00000 -0.00760 -0.00718 0.71388 A43 1.29548 -0.00001 0.00000 0.00250 0.00366 1.29915 A44 1.69846 0.00006 0.00000 0.05362 0.05263 1.75109 A45 2.04067 0.00000 0.00000 -0.04627 -0.04686 1.99380 A46 1.49711 -0.00013 0.00000 0.06065 0.06125 1.55836 A47 2.30691 0.00009 0.00000 0.00621 0.00166 2.30857 A48 1.33804 0.00001 0.00000 -0.05182 -0.05073 1.28731 A49 1.88282 0.00014 0.00000 0.00205 0.00150 1.88432 A50 2.09386 -0.00005 0.00000 0.00197 0.00142 2.09528 A51 2.20596 -0.00009 0.00000 -0.00613 -0.00482 2.20114 D1 -0.00515 0.00001 0.00000 0.01960 0.01970 0.01455 D2 -2.93646 0.00017 0.00000 0.04406 0.04541 -2.89105 D3 2.92089 -0.00010 0.00000 0.02746 0.02616 2.94705 D4 -0.01042 0.00007 0.00000 0.05192 0.05187 0.04144 D5 -2.80590 -0.00017 0.00000 -0.00342 -0.00396 -2.80986 D6 -0.07157 -0.00002 0.00000 -0.00487 -0.00400 -0.07557 D7 1.85546 0.00007 0.00000 0.02243 0.02188 1.87735 D8 1.42745 0.00011 0.00000 0.00885 0.01061 1.43807 D9 0.55283 -0.00009 0.00000 -0.01170 -0.01077 0.54206 D10 -2.99603 0.00006 0.00000 -0.01315 -0.01080 -3.00683 D11 -1.06900 0.00015 0.00000 0.01416 0.01508 -1.05392 D12 -1.49700 0.00019 0.00000 0.00058 0.00381 -1.49320 D13 2.98913 -0.00006 0.00000 0.00996 0.00793 2.99706 D14 -0.55340 -0.00002 0.00000 0.00251 0.00153 -0.55187 D15 1.05565 -0.00015 0.00000 -0.00652 -0.00770 1.04796 D16 1.49087 -0.00014 0.00000 -0.01835 -0.02050 1.47036 D17 0.05938 0.00008 0.00000 0.03435 0.03358 0.09296 D18 2.80003 0.00012 0.00000 0.02690 0.02719 2.82722 D19 -1.87410 0.00000 0.00000 0.01786 0.01796 -1.85614 D20 -1.43889 0.00000 0.00000 0.00604 0.00516 -1.43373 D21 2.86330 -0.00022 0.00000 -0.10982 -0.10979 2.75352 D22 0.94111 -0.00035 0.00000 -0.12563 -0.12557 0.81554 D23 -2.80344 -0.00005 0.00000 -0.08881 -0.08745 -2.89089 D24 -0.87303 0.00000 0.00000 -0.09596 -0.09485 -0.96789 D25 -3.02145 0.00014 0.00000 0.03644 0.03512 -2.98633 D26 0.14247 0.00009 0.00000 0.02530 0.02414 0.16661 D27 1.87170 0.00013 0.00000 -0.05920 -0.06050 1.81120 D28 2.25710 0.00008 0.00000 -0.06913 -0.07125 2.18585 D29 1.57535 -0.00001 0.00000 -0.10228 -0.10189 1.47346 D30 -2.79854 0.00006 0.00000 -0.02674 -0.02672 -2.82525 D31 -0.07357 -0.00006 0.00000 -0.05186 -0.05116 -0.12473 D32 -1.24489 0.00008 0.00000 -0.07175 -0.07283 -1.31771 D33 -0.85948 0.00003 0.00000 -0.08169 -0.08358 -0.94306 D34 -1.54124 -0.00006 0.00000 -0.11483 -0.11421 -1.65545 D35 0.36806 0.00001 0.00000 -0.03929 -0.03904 0.32902 D36 3.09303 -0.00011 0.00000 -0.06441 -0.06349 3.02955 D37 3.01151 -0.00009 0.00000 0.01355 0.01490 3.02641 D38 -0.15309 -0.00008 0.00000 0.00819 0.00920 -0.14388 D39 -1.83552 -0.00010 0.00000 -0.07078 -0.06944 -1.90497 D40 -1.51544 0.00002 0.00000 -0.10011 -0.09995 -1.61539 D41 -2.22019 -0.00004 0.00000 -0.07141 -0.06942 -2.28961 D42 0.10327 0.00004 0.00000 -0.04175 -0.04229 0.06098 D43 2.80692 0.00001 0.00000 -0.04773 -0.04746 2.75946 D44 1.28040 -0.00010 0.00000 -0.07685 -0.07592 1.20448 D45 1.60048 0.00002 0.00000 -0.10618 -0.10642 1.49406 D46 0.89573 -0.00004 0.00000 -0.07748 -0.07589 0.81984 D47 -3.06400 0.00004 0.00000 -0.04782 -0.04876 -3.11276 D48 -0.36034 0.00002 0.00000 -0.05380 -0.05393 -0.41427 D49 -0.03712 0.00000 0.00000 0.12332 0.12419 0.08707 D50 -0.45969 0.00002 0.00000 0.10432 0.10602 -0.35367 D51 -0.02157 0.00001 0.00000 0.17793 0.17825 0.15668 D52 -1.78134 0.00001 0.00000 0.08549 0.08650 -1.69483 D53 1.83417 0.00002 0.00000 0.08916 0.08991 1.92408 D54 -0.08755 0.00009 0.00000 0.17937 0.17961 0.09206 D55 -0.51012 0.00011 0.00000 0.16038 0.16144 -0.34868 D56 -0.07200 0.00010 0.00000 0.23399 0.23367 0.16167 D57 -1.83177 0.00010 0.00000 0.14155 0.14193 -1.68984 D58 1.78374 0.00011 0.00000 0.14521 0.14533 1.92908 D59 0.39564 0.00001 0.00000 0.10835 0.10740 0.50304 D60 -0.02693 0.00004 0.00000 0.08936 0.08923 0.06230 D61 0.41120 0.00002 0.00000 0.16296 0.16145 0.57265 D62 -1.34857 0.00002 0.00000 0.07053 0.06971 -1.27886 D63 2.26694 0.00003 0.00000 0.07419 0.07312 2.34006 D64 1.72629 0.00000 0.00000 0.09436 0.09433 1.82062 D65 1.30372 0.00003 0.00000 0.07537 0.07616 1.37988 D66 1.74184 0.00001 0.00000 0.14898 0.14839 1.89024 D67 -0.01793 0.00001 0.00000 0.05654 0.05665 0.03872 D68 -2.68560 0.00002 0.00000 0.06020 0.06006 -2.62555 D69 -1.86561 -0.00012 0.00000 0.06642 0.06659 -1.79901 D70 -2.28818 -0.00009 0.00000 0.04743 0.04842 -2.23976 D71 -1.85005 -0.00011 0.00000 0.12103 0.12065 -1.72940 D72 2.67336 -0.00011 0.00000 0.02860 0.02891 2.70227 D73 0.00569 -0.00010 0.00000 0.03226 0.03231 0.03800 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.261433 0.001800 NO RMS Displacement 0.067795 0.001200 NO Predicted change in Energy=-4.628188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292744 2.654549 0.658367 2 1 0 -0.390714 3.005576 1.668021 3 6 0 0.138993 1.339460 0.462529 4 1 0 0.338369 0.740501 1.330662 5 6 0 -0.360841 3.567534 -0.360496 6 1 0 -0.573193 3.226567 -1.356360 7 1 0 -0.576277 4.601891 -0.175110 8 6 0 0.568665 0.890446 -0.756891 9 1 0 1.018435 -0.076332 -0.864005 10 1 0 0.147879 1.298332 -1.658085 11 6 0 2.374747 1.947589 -2.495219 12 6 0 1.554023 4.085839 -2.322902 13 8 0 1.810478 3.019928 -3.190531 14 8 0 1.180304 5.148882 -2.708598 15 8 0 2.819885 0.990035 -3.042196 16 6 0 2.262763 2.284820 -1.052376 17 1 0 2.868226 1.773586 -0.343029 18 6 0 1.802215 3.576138 -0.948874 19 1 0 2.013931 4.254828 -0.160115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073414 0.000000 3 C 1.397931 2.123615 0.000000 4 H 2.124586 2.403318 1.073387 0.000000 5 C 1.369767 2.105129 2.427246 3.367645 0.000000 6 H 2.113050 3.037929 2.716015 3.772473 1.073823 7 H 2.137104 2.445360 3.400243 4.244321 1.072695 8 C 2.420133 3.357734 1.368655 2.105564 2.861453 9 H 3.390357 4.230249 2.130158 2.438497 3.928573 10 H 2.720189 3.777267 2.121031 3.046322 2.663046 11 C 4.190514 5.108784 3.757218 4.499029 3.829453 12 C 3.787757 4.569074 4.159751 5.100748 2.790409 13 O 4.401258 5.333946 4.354617 5.272958 3.608823 14 O 4.441624 5.120220 5.064788 6.038072 3.223255 15 O 5.114024 6.046197 4.426328 5.034092 4.894082 16 C 3.097412 3.867944 2.774715 3.430319 3.001226 17 H 3.430835 4.022787 2.878559 3.204479 3.693973 18 C 2.796678 3.461592 3.124275 3.921731 2.241668 19 H 2.924304 3.268796 3.521711 4.168983 2.480336 6 7 8 9 10 6 H 0.000000 7 H 1.812975 0.000000 8 C 2.668456 3.927363 0.000000 9 H 3.699301 4.990335 1.071646 0.000000 10 H 2.080642 3.692847 1.074980 1.810561 0.000000 11 C 3.409271 4.597474 2.720527 2.932013 2.466023 12 C 2.489497 3.068794 3.692405 4.442848 3.192086 13 O 3.014759 4.158362 3.464015 3.953085 2.841922 14 O 2.932336 3.131028 4.724144 5.543608 4.122646 15 O 4.399670 5.727094 3.209443 3.021072 3.024967 16 C 3.003654 3.768098 2.213946 2.675607 2.410970 17 H 3.870576 4.460057 2.497839 2.667460 3.058681 18 C 2.435324 2.703350 2.961662 3.736582 2.903137 19 H 3.030104 2.613399 3.709986 4.499490 3.803542 11 12 13 14 15 11 C 0.000000 12 C 2.296822 0.000000 13 O 1.397058 1.398112 0.000000 14 O 3.423522 1.191003 2.271965 0.000000 15 O 1.189219 3.421081 2.271866 4.482804 0.000000 16 C 1.485954 2.315215 2.305787 3.481041 2.438490 17 H 2.214886 3.315651 3.283363 4.453945 2.811012 18 C 2.317573 1.486387 2.309646 2.440682 3.479307 19 H 3.302461 2.217594 3.278688 2.826489 4.428863 16 17 18 19 16 C 0.000000 17 H 1.063541 0.000000 18 C 1.374889 2.180051 0.000000 19 H 2.176920 2.630558 1.061878 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527420 -0.563568 -0.003433 2 1 0 3.325890 -0.971620 0.586615 3 6 0 2.425187 0.827801 -0.092032 4 1 0 3.157552 1.420182 0.422639 5 6 0 1.532860 -1.404333 -0.427964 6 1 0 0.909741 -1.105910 -1.250013 7 1 0 1.572294 -2.460263 -0.243221 8 6 0 1.299459 1.444171 -0.567470 9 1 0 1.183396 2.507848 -0.507930 10 1 0 0.700771 0.963042 -1.319580 11 6 0 -1.317736 1.099672 0.090465 12 6 0 -1.206969 -1.194239 0.057402 13 8 0 -1.817611 -0.065227 -0.496821 14 8 0 -1.554536 -2.302892 -0.204466 15 8 0 -1.791910 2.172527 -0.105451 16 6 0 -0.155597 0.681086 0.916467 17 1 0 0.210417 1.327673 1.677439 18 6 0 -0.107973 -0.692960 0.923586 19 1 0 0.272492 -1.302000 1.705828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5479170 1.1373133 0.7343872 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.2964667347 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119347104 A.U. after 15 cycles Convg = 0.6748D-08 -V/T = 2.0022 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 -0.001880771 0.002607067 0.001000939 2 1 -0.000389101 -0.000495322 0.000789421 3 6 0.002038535 0.001602151 0.000753160 4 1 -0.000446587 -0.000082702 0.000510502 5 6 0.001069730 -0.009533390 -0.003206439 6 1 -0.000019954 0.002720899 0.000901819 7 1 0.000949966 -0.000361662 0.000610262 8 6 -0.004618925 0.005104657 -0.002487767 9 1 0.000845250 -0.000530624 0.000168191 10 1 0.000978797 -0.001809430 0.001508304 11 6 -0.000251227 0.003457149 0.000095563 12 6 -0.001036136 -0.000693775 -0.001149751 13 8 -0.000058106 0.000218869 -0.000579134 14 8 0.001329049 -0.002098305 0.000543944 15 8 -0.000520186 -0.000816252 -0.000634337 16 6 0.001453731 -0.001238540 -0.000774469 17 1 0.000200367 -0.000039843 0.000563617 18 6 0.000905116 0.000884805 -0.000315286 19 1 -0.000549548 0.001104249 0.001701460 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533390 RMS 0.001995499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003095194 RMS 0.000826270 Search for a saddle point. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 27 28 29 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02126 0.00095 0.00388 0.00563 0.00823 Eigenvalues --- 0.01049 0.01219 0.01638 0.01735 0.01869 Eigenvalues --- 0.02074 0.02112 0.02517 0.03076 0.03180 Eigenvalues --- 0.03385 0.03413 0.03598 0.04271 0.06834 Eigenvalues --- 0.07371 0.09228 0.09621 0.10104 0.10453 Eigenvalues --- 0.11001 0.13014 0.13983 0.14123 0.15363 Eigenvalues --- 0.18538 0.19020 0.21804 0.24368 0.26050 Eigenvalues --- 0.27871 0.28749 0.29666 0.30680 0.30875 Eigenvalues --- 0.32299 0.34066 0.34194 0.38552 0.40073 Eigenvalues --- 0.40729 0.43607 0.44869 0.55817 0.64238 Eigenvalues --- 0.66357 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R9 1 -0.40416 -0.37019 -0.30211 -0.28933 -0.22694 R15 D5 D18 D9 D68 1 -0.20719 0.18165 -0.17429 0.16190 0.15188 RFO step: Lambda0=1.025801515D-06 Lambda=-8.44143817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02654034 RMS(Int)= 0.00042215 Iteration 2 RMS(Cart)= 0.00044941 RMS(Int)= 0.00017624 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00062 0.00000 0.00055 0.00055 2.02901 R2 2.64171 -0.00238 0.00000 -0.00425 -0.00405 2.63766 R3 2.58848 -0.00211 0.00000 -0.00374 -0.00349 2.58499 R4 2.02841 0.00038 0.00000 0.00051 0.00051 2.02892 R5 2.58638 0.00055 0.00000 -0.00149 -0.00152 2.58486 R6 2.02923 -0.00133 0.00000 -0.00587 -0.00571 2.02352 R7 2.02710 0.00038 0.00000 0.00017 0.00036 2.02746 R8 4.23614 0.00024 0.00000 -0.01187 -0.01211 4.22403 R9 4.68716 0.00103 0.00000 0.00965 0.00961 4.69677 R10 4.60210 -0.00068 0.00000 -0.00332 -0.00353 4.59857 R11 5.10859 -0.00089 0.00000 -0.03490 -0.03490 5.07370 R12 2.02512 0.00142 0.00000 0.00308 0.00327 2.02839 R13 2.03142 -0.00197 0.00000 -0.00755 -0.00747 2.02395 R14 4.18375 0.00011 0.00000 0.01182 0.01166 4.19542 R15 4.72023 0.00086 0.00000 -0.00867 -0.00852 4.71171 R16 5.05616 -0.00058 0.00000 -0.01266 -0.01268 5.04348 R17 4.55607 -0.00014 0.00000 0.02229 0.02229 4.57836 R18 2.64006 -0.00132 0.00000 -0.00434 -0.00439 2.63567 R19 2.24730 0.00075 0.00000 0.00131 0.00131 2.24861 R20 2.80805 0.00074 0.00000 0.00288 0.00284 2.81089 R21 2.64205 -0.00153 0.00000 -0.00426 -0.00425 2.63780 R22 2.25067 -0.00247 0.00000 -0.00219 -0.00219 2.24848 R23 2.80886 0.00044 0.00000 0.00117 0.00122 2.81009 R24 2.00980 -0.00017 0.00000 0.00176 0.00176 2.01156 R25 2.59816 -0.00117 0.00000 0.00346 0.00326 2.60143 R26 2.00666 0.00114 0.00000 0.00364 0.00385 2.01051 A1 2.05737 0.00046 0.00000 0.00661 0.00645 2.06382 A2 2.06819 0.00168 0.00000 0.00913 0.00907 2.07726 A3 2.13907 -0.00215 0.00000 -0.01698 -0.01680 2.12227 A4 2.05896 -0.00010 0.00000 0.00641 0.00641 2.06537 A5 2.12987 -0.00049 0.00000 -0.00925 -0.00941 2.12046 A6 2.07056 0.00073 0.00000 0.00686 0.00684 2.07740 A7 2.08061 0.00310 0.00000 0.02525 0.02537 2.10597 A8 2.12250 -0.00228 0.00000 -0.01644 -0.01644 2.10606 A9 1.72118 0.00193 0.00000 0.01329 0.01272 1.73390 A10 1.64787 0.00107 0.00000 -0.00840 -0.00880 1.63907 A11 2.01168 -0.00104 0.00000 -0.00896 -0.00903 2.00265 A12 1.93076 -0.00031 0.00000 0.00863 0.00850 1.93926 A13 1.48181 -0.00103 0.00000 -0.00511 -0.00491 1.47690 A14 2.11388 -0.00080 0.00000 -0.00598 -0.00586 2.10802 A15 2.09388 0.00145 0.00000 0.01171 0.01165 2.10554 A16 1.72391 0.00100 0.00000 0.00847 0.00810 1.73200 A17 1.59620 0.00067 0.00000 0.01557 0.01548 1.61169 A18 2.00733 -0.00074 0.00000 -0.00548 -0.00554 2.00179 A19 1.51991 -0.00082 0.00000 -0.02504 -0.02502 1.49489 A20 1.94455 0.00007 0.00000 0.00549 0.00517 1.94972 A21 2.14161 -0.00096 0.00000 -0.00317 -0.00313 2.13847 A22 1.85316 0.00111 0.00000 0.00519 0.00505 1.85821 A23 2.28835 -0.00015 0.00000 -0.00214 -0.00210 2.28626 A24 2.13776 -0.00094 0.00000 -0.00139 -0.00141 2.13635 A25 1.85626 0.00133 0.00000 0.00351 0.00352 1.85978 A26 2.28873 -0.00039 0.00000 -0.00199 -0.00200 2.28673 A27 1.92881 -0.00115 0.00000 -0.00173 -0.00175 1.92707 A28 1.61514 0.00046 0.00000 0.01146 0.01135 1.62649 A29 1.90198 -0.00113 0.00000 -0.00366 -0.00390 1.89809 A30 0.72070 -0.00022 0.00000 -0.00195 -0.00194 0.71877 A31 1.47378 0.00057 0.00000 0.02244 0.02259 1.49637 A32 1.36291 0.00015 0.00000 -0.02177 -0.02171 1.34119 A33 2.30198 -0.00069 0.00000 -0.00021 -0.00077 2.30121 A34 1.29668 0.00022 0.00000 0.00033 0.00051 1.29719 A35 2.06038 -0.00008 0.00000 -0.01939 -0.01944 2.04094 A36 1.68039 -0.00044 0.00000 0.01398 0.01393 1.69432 A37 2.08935 0.00064 0.00000 0.00610 0.00595 2.09530 A38 1.88756 -0.00058 0.00000 -0.00353 -0.00343 1.88413 A39 2.20428 0.00008 0.00000 0.00060 0.00066 2.20494 A40 1.65372 0.00040 0.00000 -0.01170 -0.01156 1.64215 A41 1.91705 -0.00088 0.00000 -0.01059 -0.01095 1.90610 A42 0.71388 -0.00030 0.00000 0.00062 0.00065 0.71453 A43 1.29915 -0.00004 0.00000 -0.00499 -0.00487 1.29428 A44 1.75109 -0.00012 0.00000 -0.02051 -0.02073 1.73036 A45 1.99380 -0.00034 0.00000 0.01320 0.01315 2.00695 A46 1.55836 0.00069 0.00000 -0.02246 -0.02237 1.53599 A47 2.30857 -0.00066 0.00000 -0.00383 -0.00449 2.30408 A48 1.28731 -0.00012 0.00000 0.01545 0.01561 1.30292 A49 1.88432 -0.00065 0.00000 -0.00139 -0.00155 1.88277 A50 2.09528 0.00050 0.00000 0.00219 0.00208 2.09737 A51 2.20114 0.00033 0.00000 0.00404 0.00429 2.20544 D1 0.01455 0.00004 0.00000 -0.00663 -0.00651 0.00803 D2 -2.89105 -0.00074 0.00000 -0.02729 -0.02702 -2.91807 D3 2.94705 0.00023 0.00000 -0.01226 -0.01231 2.93474 D4 0.04144 -0.00055 0.00000 -0.03293 -0.03282 0.00863 D5 -2.80986 0.00091 0.00000 0.01006 0.01017 -2.79969 D6 -0.07557 0.00009 0.00000 0.00783 0.00795 -0.06762 D7 1.87735 -0.00046 0.00000 -0.00760 -0.00777 1.86958 D8 1.43807 -0.00056 0.00000 -0.00400 -0.00365 1.43442 D9 0.54206 0.00086 0.00000 0.01604 0.01633 0.55840 D10 -3.00683 0.00004 0.00000 0.01381 0.01412 -2.99272 D11 -1.05392 -0.00051 0.00000 -0.00162 -0.00160 -1.05552 D12 -1.49320 -0.00061 0.00000 0.00198 0.00252 -1.49068 D13 2.99706 0.00035 0.00000 0.00371 0.00354 3.00060 D14 -0.55187 -0.00006 0.00000 0.00322 0.00304 -0.54883 D15 1.04796 0.00111 0.00000 0.01937 0.01928 1.06724 D16 1.47036 0.00091 0.00000 0.02355 0.02345 1.49381 D17 0.09296 -0.00033 0.00000 -0.01701 -0.01703 0.07594 D18 2.82722 -0.00074 0.00000 -0.01750 -0.01753 2.80969 D19 -1.85614 0.00044 0.00000 -0.00135 -0.00129 -1.85742 D20 -1.43373 0.00023 0.00000 0.00283 0.00288 -1.43085 D21 2.75352 0.00099 0.00000 0.04601 0.04616 2.79967 D22 0.81554 0.00173 0.00000 0.05482 0.05494 0.87048 D23 -2.89089 0.00002 0.00000 0.02662 0.02690 -2.86399 D24 -0.96789 -0.00062 0.00000 0.02659 0.02687 -0.94102 D25 -2.98633 -0.00078 0.00000 -0.02251 -0.02272 -3.00905 D26 0.16661 -0.00040 0.00000 -0.01258 -0.01277 0.15384 D27 1.81120 -0.00097 0.00000 0.01999 0.01980 1.83100 D28 2.18585 -0.00047 0.00000 0.02744 0.02716 2.21302 D29 1.47346 -0.00009 0.00000 0.03655 0.03660 1.51006 D30 -2.82525 -0.00011 0.00000 0.01403 0.01404 -2.81121 D31 -0.12473 0.00016 0.00000 0.02029 0.02040 -0.10433 D32 -1.31771 -0.00055 0.00000 0.03108 0.03092 -1.28679 D33 -0.94306 -0.00004 0.00000 0.03853 0.03828 -0.90478 D34 -1.65545 0.00033 0.00000 0.04765 0.04772 -1.60773 D35 0.32902 0.00032 0.00000 0.02512 0.02516 0.35418 D36 3.02955 0.00059 0.00000 0.03139 0.03151 3.06106 D37 3.02641 0.00033 0.00000 -0.00289 -0.00269 3.02372 D38 -0.14388 0.00039 0.00000 0.00102 0.00116 -0.14272 D39 -1.90497 0.00074 0.00000 0.02842 0.02861 -1.87636 D40 -1.61539 -0.00021 0.00000 0.03548 0.03559 -1.57980 D41 -2.28961 0.00042 0.00000 0.02677 0.02703 -2.26257 D42 0.06098 -0.00019 0.00000 0.01220 0.01213 0.07311 D43 2.75946 0.00024 0.00000 0.02295 0.02304 2.78250 D44 1.20448 0.00080 0.00000 0.03283 0.03295 1.23743 D45 1.49406 -0.00016 0.00000 0.03989 0.03993 1.53399 D46 0.81984 0.00048 0.00000 0.03119 0.03137 0.85121 D47 -3.11276 -0.00014 0.00000 0.01662 0.01647 -3.09629 D48 -0.41427 0.00030 0.00000 0.02737 0.02738 -0.38690 D49 0.08707 -0.00005 0.00000 -0.04824 -0.04793 0.03913 D50 -0.35367 -0.00001 0.00000 -0.04135 -0.04107 -0.39474 D51 0.15668 0.00008 0.00000 -0.06691 -0.06674 0.08994 D52 -1.69483 0.00013 0.00000 -0.02997 -0.02974 -1.72457 D53 1.92408 -0.00037 0.00000 -0.04082 -0.04065 1.88344 D54 0.09206 -0.00014 0.00000 -0.06665 -0.06662 0.02544 D55 -0.34868 -0.00010 0.00000 -0.05976 -0.05976 -0.40844 D56 0.16167 -0.00001 0.00000 -0.08532 -0.08543 0.07625 D57 -1.68984 0.00004 0.00000 -0.04838 -0.04843 -1.73826 D58 1.92908 -0.00046 0.00000 -0.05923 -0.05934 1.86974 D59 0.50304 -0.00029 0.00000 -0.04276 -0.04272 0.46032 D60 0.06230 -0.00025 0.00000 -0.03587 -0.03586 0.02644 D61 0.57265 -0.00015 0.00000 -0.06143 -0.06153 0.51113 D62 -1.27886 -0.00010 0.00000 -0.02449 -0.02453 -1.30339 D63 2.34006 -0.00060 0.00000 -0.03534 -0.03544 2.30462 D64 1.82062 -0.00021 0.00000 -0.03817 -0.03805 1.78258 D65 1.37988 -0.00017 0.00000 -0.03129 -0.03118 1.34870 D66 1.89024 -0.00007 0.00000 -0.05685 -0.05685 1.83338 D67 0.03872 -0.00002 0.00000 -0.01991 -0.01985 0.01887 D68 -2.62555 -0.00052 0.00000 -0.03076 -0.03076 -2.65631 D69 -1.79901 0.00025 0.00000 -0.02972 -0.02959 -1.82860 D70 -2.23976 0.00029 0.00000 -0.02284 -0.02272 -2.26248 D71 -1.72940 0.00038 0.00000 -0.04840 -0.04839 -1.77779 D72 2.70227 0.00043 0.00000 -0.01146 -0.01139 2.69088 D73 0.03800 -0.00007 0.00000 -0.02231 -0.02230 0.01570 Item Value Threshold Converged? Maximum Force 0.003095 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.111556 0.001800 NO RMS Displacement 0.026579 0.001200 NO Predicted change in Energy=-4.595133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306069 2.655741 0.653251 2 1 0 -0.428182 3.026131 1.653620 3 6 0 0.146641 1.346261 0.484311 4 1 0 0.347425 0.759409 1.360686 5 6 0 -0.355172 3.537486 -0.391410 6 1 0 -0.549761 3.194408 -1.386923 7 1 0 -0.574505 4.574083 -0.222747 8 6 0 0.571332 0.888427 -0.732670 9 1 0 1.036193 -0.074597 -0.825551 10 1 0 0.143556 1.267994 -1.638226 11 6 0 2.352805 1.963889 -2.515593 12 6 0 1.567476 4.106466 -2.304866 13 8 0 1.804537 3.054183 -3.190834 14 8 0 1.212354 5.181177 -2.671761 15 8 0 2.760852 1.000068 -3.081665 16 6 0 2.268494 2.280663 -1.064704 17 1 0 2.879935 1.756932 -0.368326 18 6 0 1.811828 3.573172 -0.938427 19 1 0 2.015406 4.238275 -0.133372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073704 0.000000 3 C 1.395788 2.125951 0.000000 4 H 2.126874 2.413587 1.073658 0.000000 5 C 1.367918 2.109256 2.412503 3.358749 0.000000 6 H 2.124113 3.047622 2.720688 3.779354 1.070800 7 H 2.125903 2.436867 3.382132 4.231897 1.072887 8 C 2.411226 3.356067 1.367851 2.109246 2.827081 9 H 3.382790 4.231453 2.127411 2.439180 3.895063 10 H 2.716407 3.775471 2.123982 3.048556 2.637020 11 C 4.194024 5.122947 3.774659 4.527456 3.784376 12 C 3.790149 4.562827 4.173370 5.111515 2.771575 13 O 4.403453 5.334282 4.378620 5.301462 3.568571 14 O 4.442875 5.103382 5.079677 6.046550 3.218518 15 O 5.108508 6.057871 4.435103 5.061327 4.835863 16 C 3.117760 3.900906 2.788336 3.447787 2.986060 17 H 3.464404 4.079555 2.892496 3.224615 3.692807 18 C 2.803677 3.469237 3.123486 3.917609 2.235261 19 H 2.917607 3.260944 3.498222 4.137255 2.485423 6 7 8 9 10 6 H 0.000000 7 H 1.805386 0.000000 8 C 2.646214 3.893202 0.000000 9 H 3.676518 4.956606 1.073376 0.000000 10 H 2.062744 3.667344 1.071026 1.805489 0.000000 11 C 3.348576 4.543060 2.740270 2.957217 2.476858 12 C 2.481363 3.023568 3.717510 4.466758 3.244824 13 O 2.969255 4.096276 3.500552 3.996771 2.891353 14 O 2.950103 3.091779 4.753808 5.573391 4.186111 15 O 4.318268 5.663179 3.213136 3.036347 3.000924 16 C 2.980154 3.748507 2.220118 2.668897 2.422765 17 H 3.855735 4.459898 2.493330 2.638738 3.056056 18 C 2.433457 2.684884 2.964629 3.731028 2.930307 19 H 3.039922 2.613119 3.696753 4.476475 3.819813 11 12 13 14 15 11 C 0.000000 12 C 2.291677 0.000000 13 O 1.394736 1.395864 0.000000 14 O 3.417011 1.189844 2.268088 0.000000 15 O 1.189912 3.417202 2.268445 4.477448 0.000000 16 C 1.487459 2.315812 2.309550 3.480093 2.439359 17 H 2.220688 3.315577 3.287232 4.451078 2.819438 18 C 2.317305 1.487033 2.311438 2.439159 3.480658 19 H 3.310838 2.221126 3.285516 2.824425 4.442308 16 17 18 19 16 C 0.000000 17 H 1.064470 0.000000 18 C 1.376615 2.182795 0.000000 19 H 2.182585 2.638120 1.063916 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513552 -0.631998 -0.027596 2 1 0 3.301107 -1.096081 0.535631 3 6 0 2.459933 0.762308 -0.063106 4 1 0 3.212114 1.314904 0.467557 5 6 0 1.472048 -1.400779 -0.469687 6 1 0 0.848331 -1.065576 -1.272950 7 1 0 1.469788 -2.462037 -0.312165 8 6 0 1.358369 1.423309 -0.532839 9 1 0 1.275067 2.489165 -0.437186 10 1 0 0.752822 0.994702 -1.305306 11 6 0 -1.294786 1.121361 0.082527 12 6 0 -1.237072 -1.169542 0.067737 13 8 0 -1.824248 -0.033805 -0.492409 14 8 0 -1.613278 -2.270528 -0.181311 15 8 0 -1.733236 2.205114 -0.139132 16 6 0 -0.147158 0.686223 0.922846 17 1 0 0.226934 1.326085 1.686867 18 6 0 -0.122016 -0.690157 0.926869 19 1 0 0.262716 -1.311760 1.699856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5544879 1.1341460 0.7346773 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5271448504 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119788013 A.U. after 13 cycles Convg = 0.7872D-08 -V/T = 2.0022 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 0.000084810 0.000194982 0.000129412 2 1 -0.000060366 0.000020153 0.000001273 3 6 -0.000178919 0.000081252 0.000310975 4 1 0.000016343 0.000018791 -0.000007211 5 6 0.000214764 0.000059606 0.000009620 6 1 0.000018643 -0.000061622 -0.000118093 7 1 0.000134897 0.000134746 -0.000125572 8 6 0.000608328 -0.000884100 -0.000451202 9 1 -0.000009270 0.000242430 0.000105586 10 1 -0.000203446 0.000089494 -0.000092377 11 6 0.000049256 -0.000301034 0.000130953 12 6 -0.000234266 0.000099865 0.000115158 13 8 -0.000121110 0.000061312 0.000181324 14 8 0.000188993 0.000250800 -0.000013932 15 8 -0.000040659 -0.000025918 0.000070166 16 6 -0.000111015 0.000262080 -0.000026597 17 1 -0.000144748 0.000158159 -0.000310999 18 6 0.000087921 -0.000460987 -0.000011125 19 1 -0.000300154 0.000059991 0.000102641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884100 RMS 0.000217638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000519742 RMS 0.000096221 Search for a saddle point. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02113 0.00062 0.00508 0.00617 0.00809 Eigenvalues --- 0.01034 0.01223 0.01642 0.01712 0.01858 Eigenvalues --- 0.02055 0.02119 0.02522 0.03087 0.03184 Eigenvalues --- 0.03381 0.03400 0.03594 0.04291 0.06823 Eigenvalues --- 0.07352 0.09258 0.09616 0.10154 0.10452 Eigenvalues --- 0.11139 0.13003 0.14038 0.14099 0.15363 Eigenvalues --- 0.18631 0.19036 0.21805 0.24381 0.26053 Eigenvalues --- 0.27972 0.28785 0.29682 0.30631 0.30923 Eigenvalues --- 0.32305 0.34083 0.34282 0.38578 0.40075 Eigenvalues --- 0.40732 0.43564 0.44938 0.55825 0.64243 Eigenvalues --- 0.66387 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 -0.39821 -0.37543 -0.29844 -0.29586 -0.22076 R15 D5 D18 D9 D68 1 -0.21035 0.18276 -0.17601 0.16548 0.14992 RFO step: Lambda0=8.205183225D-07 Lambda=-1.19074164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338595 RMS(Int)= 0.00059922 Iteration 2 RMS(Cart)= 0.00062780 RMS(Int)= 0.00026410 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00002 0.00000 0.00003 0.00003 2.02904 R2 2.63766 0.00025 0.00000 0.00230 0.00260 2.64025 R3 2.58499 0.00006 0.00000 -0.00103 -0.00090 2.58409 R4 2.02892 -0.00001 0.00000 0.00011 0.00011 2.02903 R5 2.58486 0.00052 0.00000 0.00000 0.00018 2.58504 R6 2.02352 0.00010 0.00000 0.00077 0.00105 2.02457 R7 2.02746 0.00010 0.00000 -0.00041 -0.00006 2.02740 R8 4.22403 -0.00011 0.00000 -0.02210 -0.02262 4.20141 R9 4.69677 -0.00016 0.00000 -0.00788 -0.00786 4.68891 R10 4.59857 -0.00006 0.00000 -0.01242 -0.01243 4.58614 R11 5.07370 -0.00009 0.00000 -0.03169 -0.03168 5.04201 R12 2.02839 -0.00026 0.00000 -0.00334 -0.00298 2.02541 R13 2.02395 0.00014 0.00000 0.00046 0.00067 2.02462 R14 4.19542 0.00000 0.00000 0.02560 0.02509 4.22051 R15 4.71171 -0.00017 0.00000 -0.01827 -0.01835 4.69336 R16 5.04348 -0.00001 0.00000 0.02131 0.02130 5.06478 R17 4.57836 0.00013 0.00000 0.01816 0.01823 4.59659 R18 2.63567 0.00017 0.00000 0.00405 0.00411 2.63978 R19 2.24861 -0.00003 0.00000 -0.00018 -0.00018 2.24842 R20 2.81089 -0.00023 0.00000 -0.00257 -0.00256 2.80833 R21 2.63780 0.00003 0.00000 -0.00037 -0.00035 2.63745 R22 2.24848 0.00017 0.00000 0.00071 0.00071 2.24919 R23 2.81009 -0.00012 0.00000 -0.00159 -0.00163 2.80845 R24 2.01156 -0.00025 0.00000 -0.00321 -0.00291 2.00865 R25 2.60143 -0.00013 0.00000 -0.00341 -0.00376 2.59767 R26 2.01051 0.00011 0.00000 -0.00013 0.00007 2.01058 A1 2.06382 0.00002 0.00000 -0.00025 -0.00035 2.06347 A2 2.07726 -0.00004 0.00000 -0.00053 -0.00055 2.07670 A3 2.12227 0.00001 0.00000 0.00087 0.00095 2.12322 A4 2.06537 -0.00005 0.00000 -0.00289 -0.00301 2.06236 A5 2.12046 0.00006 0.00000 0.00359 0.00372 2.12418 A6 2.07740 -0.00002 0.00000 -0.00060 -0.00066 2.07674 A7 2.10597 -0.00004 0.00000 -0.00160 -0.00139 2.10458 A8 2.10606 0.00008 0.00000 0.00353 0.00336 2.10942 A9 1.73390 -0.00004 0.00000 -0.00401 -0.00455 1.72935 A10 1.63907 -0.00007 0.00000 -0.02250 -0.02273 1.61634 A11 2.00265 -0.00002 0.00000 0.00076 0.00080 2.00345 A12 1.93926 0.00005 0.00000 0.01168 0.01136 1.95063 A13 1.47690 -0.00002 0.00000 0.00641 0.00663 1.48354 A14 2.10802 0.00004 0.00000 0.00122 0.00118 2.10920 A15 2.10554 -0.00017 0.00000 -0.00269 -0.00249 2.10304 A16 1.73200 -0.00018 0.00000 -0.00297 -0.00361 1.72839 A17 1.61169 -0.00010 0.00000 0.01658 0.01630 1.62799 A18 2.00179 0.00014 0.00000 0.00371 0.00366 2.00545 A19 1.49489 0.00008 0.00000 -0.01627 -0.01600 1.47890 A20 1.94972 0.00001 0.00000 -0.00711 -0.00743 1.94229 A21 2.13847 0.00015 0.00000 -0.00031 -0.00026 2.13821 A22 1.85821 -0.00015 0.00000 -0.00099 -0.00111 1.85710 A23 2.28626 0.00000 0.00000 0.00125 0.00131 2.28757 A24 2.13635 0.00016 0.00000 0.00349 0.00358 2.13993 A25 1.85978 -0.00018 0.00000 -0.00349 -0.00370 1.85607 A26 2.28673 0.00003 0.00000 0.00021 0.00030 2.28703 A27 1.92707 0.00011 0.00000 0.00057 0.00054 1.92761 A28 1.62649 -0.00011 0.00000 0.00828 0.00831 1.63479 A29 1.89809 0.00013 0.00000 0.00880 0.00839 1.90647 A30 0.71877 0.00001 0.00000 -0.00281 -0.00271 0.71606 A31 1.49637 -0.00008 0.00000 0.02605 0.02621 1.52257 A32 1.34119 -0.00002 0.00000 -0.03430 -0.03400 1.30719 A33 2.30121 0.00007 0.00000 0.00563 0.00460 2.30581 A34 1.29719 -0.00007 0.00000 -0.00469 -0.00441 1.29278 A35 2.04094 0.00000 0.00000 -0.03015 -0.03033 2.01060 A36 1.69432 0.00008 0.00000 0.02803 0.02784 1.72216 A37 2.09530 -0.00009 0.00000 0.00042 0.00031 2.09560 A38 1.88413 0.00009 0.00000 0.00044 0.00028 1.88441 A39 2.20494 0.00000 0.00000 0.00290 0.00317 2.20812 A40 1.64215 -0.00005 0.00000 -0.01026 -0.01019 1.63197 A41 1.90610 0.00009 0.00000 -0.00359 -0.00404 1.90206 A42 0.71453 0.00004 0.00000 0.00419 0.00433 0.71886 A43 1.29428 -0.00001 0.00000 0.00363 0.00400 1.29828 A44 1.73036 0.00004 0.00000 -0.02444 -0.02455 1.70581 A45 2.00695 -0.00001 0.00000 0.01573 0.01550 2.02245 A46 1.53599 -0.00014 0.00000 -0.02873 -0.02849 1.50749 A47 2.30408 0.00012 0.00000 0.00201 0.00101 2.30509 A48 1.30292 -0.00004 0.00000 0.01714 0.01742 1.32034 A49 1.88277 0.00012 0.00000 0.00314 0.00312 1.88589 A50 2.09737 -0.00011 0.00000 -0.00413 -0.00431 2.09305 A51 2.20544 -0.00001 0.00000 0.00320 0.00344 2.20888 D1 0.00803 -0.00004 0.00000 -0.01259 -0.01259 -0.00456 D2 -2.91807 0.00001 0.00000 -0.01304 -0.01274 -2.93081 D3 2.93474 -0.00007 0.00000 -0.01214 -0.01241 2.92232 D4 0.00863 -0.00002 0.00000 -0.01259 -0.01256 -0.00393 D5 -2.79969 -0.00001 0.00000 -0.00712 -0.00722 -2.80691 D6 -0.06762 0.00005 0.00000 0.00074 0.00095 -0.06667 D7 1.86958 0.00003 0.00000 -0.00893 -0.00897 1.86061 D8 1.43442 -0.00001 0.00000 -0.00498 -0.00475 1.42966 D9 0.55840 0.00001 0.00000 -0.00761 -0.00743 0.55097 D10 -2.99272 0.00007 0.00000 0.00025 0.00075 -2.99196 D11 -1.05552 0.00005 0.00000 -0.00942 -0.00917 -1.06469 D12 -1.49068 0.00001 0.00000 -0.00547 -0.00495 -1.49563 D13 3.00060 -0.00009 0.00000 -0.01143 -0.01193 2.98867 D14 -0.54883 0.00000 0.00000 -0.00417 -0.00432 -0.55315 D15 1.06724 -0.00009 0.00000 -0.00963 -0.00983 1.05740 D16 1.49381 -0.00012 0.00000 -0.00235 -0.00301 1.49081 D17 0.07594 -0.00004 0.00000 -0.01161 -0.01180 0.06413 D18 2.80969 0.00005 0.00000 -0.00435 -0.00419 2.80550 D19 -1.85742 -0.00003 0.00000 -0.00981 -0.00971 -1.86713 D20 -1.43085 -0.00006 0.00000 -0.00253 -0.00288 -1.43373 D21 2.79967 0.00016 0.00000 0.04903 0.04873 2.84841 D22 0.87048 0.00004 0.00000 0.05047 0.05020 0.92067 D23 -2.86399 0.00001 0.00000 0.04736 0.04749 -2.81650 D24 -0.94102 0.00009 0.00000 0.05261 0.05263 -0.88839 D25 -3.00905 0.00006 0.00000 -0.00599 -0.00631 -3.01536 D26 0.15384 0.00005 0.00000 -0.00372 -0.00396 0.14989 D27 1.83100 0.00012 0.00000 0.03572 0.03540 1.86641 D28 2.21302 0.00007 0.00000 0.03902 0.03846 2.25147 D29 1.51006 0.00005 0.00000 0.05203 0.05206 1.56212 D30 -2.81121 0.00001 0.00000 0.01472 0.01466 -2.79655 D31 -0.10433 0.00001 0.00000 0.02321 0.02331 -0.08102 D32 -1.28679 0.00010 0.00000 0.03828 0.03807 -1.24872 D33 -0.90478 0.00004 0.00000 0.04158 0.04112 -0.86365 D34 -1.60773 0.00002 0.00000 0.05459 0.05473 -1.55301 D35 0.35418 -0.00001 0.00000 0.01728 0.01733 0.37150 D36 3.06106 -0.00001 0.00000 0.02577 0.02598 3.08703 D37 3.02372 -0.00010 0.00000 -0.02330 -0.02298 3.00074 D38 -0.14272 -0.00007 0.00000 -0.01526 -0.01497 -0.15769 D39 -1.87636 -0.00003 0.00000 0.03710 0.03741 -1.83894 D40 -1.57980 0.00007 0.00000 0.05622 0.05607 -1.52373 D41 -2.26257 -0.00004 0.00000 0.03894 0.03947 -2.22310 D42 0.07311 0.00007 0.00000 0.03006 0.02989 0.10300 D43 2.78250 0.00008 0.00000 0.03573 0.03571 2.81821 D44 1.23743 0.00001 0.00000 0.04615 0.04642 1.28385 D45 1.53399 0.00010 0.00000 0.06527 0.06507 1.59906 D46 0.85121 0.00000 0.00000 0.04799 0.04848 0.89969 D47 -3.09629 0.00011 0.00000 0.03911 0.03890 -3.05739 D48 -0.38690 0.00012 0.00000 0.04478 0.04472 -0.34218 D49 0.03913 0.00002 0.00000 -0.05675 -0.05675 -0.01762 D50 -0.39474 0.00000 0.00000 -0.04809 -0.04779 -0.44253 D51 0.08994 -0.00002 0.00000 -0.08259 -0.08260 0.00734 D52 -1.72457 0.00000 0.00000 -0.04504 -0.04494 -1.76950 D53 1.88344 0.00002 0.00000 -0.04883 -0.04878 1.83466 D54 0.02544 -0.00002 0.00000 -0.08438 -0.08445 -0.05901 D55 -0.40844 -0.00004 0.00000 -0.07573 -0.07549 -0.48392 D56 0.07625 -0.00006 0.00000 -0.11022 -0.11030 -0.03405 D57 -1.73826 -0.00004 0.00000 -0.07268 -0.07263 -1.81090 D58 1.86974 -0.00002 0.00000 -0.07647 -0.07647 1.79327 D59 0.46032 0.00003 0.00000 -0.04741 -0.04769 0.41262 D60 0.02644 0.00001 0.00000 -0.03876 -0.03874 -0.01229 D61 0.51113 -0.00001 0.00000 -0.07325 -0.07354 0.43758 D62 -1.30339 0.00001 0.00000 -0.03571 -0.03588 -1.33927 D63 2.30462 0.00002 0.00000 -0.03950 -0.03972 2.26490 D64 1.78258 -0.00002 0.00000 -0.04384 -0.04398 1.73859 D65 1.34870 -0.00004 0.00000 -0.03519 -0.03502 1.31368 D66 1.83338 -0.00006 0.00000 -0.06968 -0.06983 1.76355 D67 0.01887 -0.00004 0.00000 -0.03214 -0.03217 -0.01329 D68 -2.65631 -0.00002 0.00000 -0.03593 -0.03601 -2.69232 D69 -1.82860 -0.00005 0.00000 -0.03553 -0.03560 -1.86421 D70 -2.26248 -0.00007 0.00000 -0.02687 -0.02665 -2.28912 D71 -1.77779 -0.00009 0.00000 -0.06137 -0.06145 -1.83925 D72 2.69088 -0.00007 0.00000 -0.02382 -0.02379 2.66709 D73 0.01570 -0.00005 0.00000 -0.02762 -0.02763 -0.01193 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.130443 0.001800 NO RMS Displacement 0.033399 0.001200 NO Predicted change in Energy=-6.710769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310155 2.660744 0.635735 2 1 0 -0.446473 3.050575 1.626858 3 6 0 0.152547 1.349513 0.499206 4 1 0 0.356336 0.788487 1.391723 5 6 0 -0.352228 3.521072 -0.426324 6 1 0 -0.526506 3.154833 -1.417939 7 1 0 -0.578703 4.560082 -0.284263 8 6 0 0.581911 0.860234 -0.703927 9 1 0 1.062323 -0.095683 -0.768605 10 1 0 0.148458 1.210159 -1.619093 11 6 0 2.318686 1.981341 -2.533636 12 6 0 1.582561 4.138723 -2.278570 13 8 0 1.784636 3.096189 -3.184222 14 8 0 1.268300 5.234317 -2.621409 15 8 0 2.691825 1.016147 -3.120856 16 6 0 2.265517 2.279082 -1.078634 17 1 0 2.884269 1.741342 -0.402021 18 6 0 1.813711 3.568315 -0.925829 19 1 0 2.008128 4.214697 -0.103400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073721 0.000000 3 C 1.397162 2.126979 0.000000 4 H 2.126282 2.411812 1.073716 0.000000 5 C 1.367444 2.108508 2.413933 3.357734 0.000000 6 H 2.123325 3.047633 2.719510 3.777989 1.071357 7 H 2.127439 2.438950 3.384716 4.231803 1.072853 8 C 2.415018 3.359721 1.367946 2.108976 2.833680 9 H 3.384340 4.232452 2.126882 2.438686 3.898594 10 H 2.720068 3.778528 2.122881 3.047299 2.648340 11 C 4.173404 5.108726 3.780145 4.547764 3.734344 12 C 3.776236 4.533587 4.188158 5.118472 2.748766 13 O 4.378337 5.303435 4.391154 5.320225 3.514644 14 O 4.441146 5.075130 5.106353 6.058243 3.221757 15 O 5.082180 6.043890 4.434401 5.086227 4.775083 16 C 3.117501 3.907657 2.796126 3.459698 2.969956 17 H 3.482324 4.113914 2.903109 3.242822 3.693636 18 C 2.788005 3.448579 3.116612 3.901594 2.223293 19 H 2.887130 3.220875 3.466351 4.086897 2.481265 6 7 8 9 10 6 H 0.000000 7 H 1.806287 0.000000 8 C 2.646429 3.900259 0.000000 9 H 3.675849 4.960212 1.071801 0.000000 10 H 2.068283 3.678657 1.071381 1.806572 0.000000 11 C 3.273680 4.483799 2.760635 3.001301 2.478104 12 C 2.481308 2.970836 3.772173 4.525575 3.326867 13 O 2.909394 4.017228 3.549353 4.067553 2.946832 14 O 2.998987 3.054221 4.824984 5.646610 4.295640 15 O 4.222743 5.594827 3.212101 3.069939 2.960008 16 C 2.945753 3.731431 2.233398 2.680168 2.432412 17 H 3.829287 4.466692 2.483617 2.613146 3.041066 18 C 2.426882 2.668118 2.983333 3.743553 2.968936 19 H 3.045602 2.616046 3.694205 4.462782 3.844859 11 12 13 14 15 11 C 0.000000 12 C 2.293739 0.000000 13 O 1.396910 1.395678 0.000000 14 O 3.419483 1.190220 2.270452 0.000000 15 O 1.189815 3.419122 2.270150 4.479824 0.000000 16 C 1.486104 2.316147 2.309201 3.479656 2.438732 17 H 2.218393 3.311090 3.284121 4.442737 2.820463 18 C 2.314850 1.486170 2.307398 2.438857 3.478907 19 H 3.315173 2.217711 3.285189 2.815553 4.450079 16 17 18 19 16 C 0.000000 17 H 1.062932 0.000000 18 C 1.374628 2.181354 0.000000 19 H 2.182644 2.640887 1.063953 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467991 -0.740926 -0.053626 2 1 0 3.226716 -1.274521 0.487197 3 6 0 2.501101 0.655707 -0.034091 4 1 0 3.281822 1.136368 0.524753 5 6 0 1.380685 -1.426460 -0.520220 6 1 0 0.773444 -1.018077 -1.302708 7 1 0 1.310236 -2.490794 -0.405138 8 6 0 1.449885 1.406152 -0.484704 9 1 0 1.429105 2.467526 -0.337020 10 1 0 0.829382 1.049345 -1.281901 11 6 0 -1.243232 1.163916 0.071667 12 6 0 -1.285938 -1.129419 0.076943 13 8 0 -1.819923 0.025527 -0.496536 14 8 0 -1.720325 -2.215225 -0.144315 15 8 0 -1.629363 2.263615 -0.167553 16 6 0 -0.124922 0.686073 0.925806 17 1 0 0.262281 1.309850 1.694442 18 6 0 -0.144052 -0.688408 0.919741 19 1 0 0.234791 -1.330846 1.678520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5524330 1.1359607 0.7347331 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5662265972 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119791422 A.U. after 15 cycles Convg = 0.4544D-08 -V/T = 2.0022 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 -0.000318484 -0.000484950 0.000232616 2 1 0.000160410 -0.000006388 0.000018117 3 6 -0.000053161 -0.000178349 -0.000093699 4 1 0.000042912 -0.000013339 0.000026172 5 6 -0.000215931 -0.000275440 -0.000386613 6 1 0.000106531 0.000040972 -0.000038538 7 1 -0.000271319 0.000031674 0.000133842 8 6 -0.001081078 0.001828346 0.000463367 9 1 0.000249771 -0.000777943 -0.000093221 10 1 0.000240654 -0.000222798 0.000031164 11 6 -0.000454634 0.000929420 -0.000273393 12 6 0.000365880 -0.000194952 -0.000475392 13 8 0.000100937 -0.000166106 -0.000528291 14 8 -0.000180301 -0.000886259 0.000112434 15 8 0.000064364 0.000141979 -0.000129092 16 6 0.000342145 -0.000294012 -0.000381930 17 1 0.000335219 -0.000332254 0.000680983 18 6 -0.000013826 0.001072589 0.000698732 19 1 0.000579911 -0.000212189 0.000002741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828346 RMS 0.000461513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000800580 RMS 0.000213021 Search for a saddle point. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 29 30 32 33 34 35 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02098 0.00084 0.00411 0.00649 0.00976 Eigenvalues --- 0.01034 0.01234 0.01629 0.01679 0.01873 Eigenvalues --- 0.02031 0.02126 0.02512 0.03093 0.03182 Eigenvalues --- 0.03358 0.03386 0.03599 0.04321 0.06843 Eigenvalues --- 0.07335 0.09330 0.09616 0.10149 0.10414 Eigenvalues --- 0.11196 0.13002 0.14045 0.14102 0.15377 Eigenvalues --- 0.18644 0.19068 0.21809 0.24415 0.26060 Eigenvalues --- 0.28030 0.28783 0.29763 0.30575 0.30967 Eigenvalues --- 0.32307 0.34074 0.34303 0.38621 0.40081 Eigenvalues --- 0.40734 0.43561 0.45066 0.55829 0.64260 Eigenvalues --- 0.66450 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 -0.39351 -0.37942 -0.30536 -0.28565 -0.21791 R15 D5 D18 D9 D68 1 -0.20094 0.18375 -0.17484 0.16610 0.15085 RFO step: Lambda0=2.495907932D-06 Lambda=-6.73993429D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01012467 RMS(Int)= 0.00005671 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00002159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02904 -0.00001 0.00000 -0.00010 -0.00010 2.02894 R2 2.64025 -0.00042 0.00000 -0.00174 -0.00172 2.63853 R3 2.58409 0.00031 0.00000 0.00124 0.00124 2.58533 R4 2.02903 0.00004 0.00000 -0.00007 -0.00007 2.02896 R5 2.58504 -0.00038 0.00000 -0.00011 -0.00009 2.58495 R6 2.02457 -0.00002 0.00000 -0.00005 -0.00003 2.02454 R7 2.02740 0.00009 0.00000 0.00036 0.00039 2.02778 R8 4.20141 0.00018 0.00000 0.01020 0.01017 4.21158 R9 4.68891 0.00033 0.00000 0.01322 0.01323 4.70214 R10 4.58614 -0.00001 0.00000 0.00343 0.00342 4.58956 R11 5.04201 0.00012 0.00000 0.01655 0.01655 5.05856 R12 2.02541 0.00077 0.00000 0.00253 0.00256 2.02797 R13 2.02462 -0.00012 0.00000 -0.00045 -0.00043 2.02419 R14 4.22051 0.00005 0.00000 -0.01401 -0.01404 4.20647 R15 4.69336 0.00036 0.00000 0.00441 0.00440 4.69775 R16 5.06478 0.00012 0.00000 -0.01357 -0.01357 5.05121 R17 4.59659 -0.00018 0.00000 -0.00853 -0.00852 4.58807 R18 2.63978 -0.00055 0.00000 -0.00299 -0.00298 2.63680 R19 2.24842 -0.00003 0.00000 0.00009 0.00009 2.24852 R20 2.80833 0.00055 0.00000 0.00220 0.00220 2.81053 R21 2.63745 -0.00025 0.00000 -0.00012 -0.00011 2.63734 R22 2.24919 -0.00080 0.00000 -0.00092 -0.00092 2.24827 R23 2.80845 0.00038 0.00000 0.00191 0.00190 2.81036 R24 2.00865 0.00056 0.00000 0.00229 0.00232 2.01097 R25 2.59767 0.00006 0.00000 0.00295 0.00293 2.60060 R26 2.01058 -0.00013 0.00000 -0.00001 0.00000 2.01058 A1 2.06347 0.00006 0.00000 0.00104 0.00103 2.06450 A2 2.07670 0.00013 0.00000 0.00023 0.00023 2.07693 A3 2.12322 -0.00019 0.00000 -0.00131 -0.00130 2.12192 A4 2.06236 0.00014 0.00000 0.00235 0.00234 2.06469 A5 2.12418 -0.00023 0.00000 -0.00284 -0.00281 2.12137 A6 2.07674 0.00009 0.00000 0.00066 0.00065 2.07739 A7 2.10458 0.00011 0.00000 0.00017 0.00019 2.10477 A8 2.10942 -0.00018 0.00000 -0.00154 -0.00157 2.10785 A9 1.72935 0.00023 0.00000 0.00265 0.00262 1.73196 A10 1.61634 0.00016 0.00000 0.00707 0.00706 1.62340 A11 2.00345 0.00003 0.00000 -0.00014 -0.00012 2.00333 A12 1.95063 -0.00014 0.00000 -0.00574 -0.00576 1.94487 A13 1.48354 0.00000 0.00000 0.00193 0.00194 1.48548 A14 2.10920 -0.00012 0.00000 -0.00115 -0.00118 2.10802 A15 2.10304 0.00036 0.00000 0.00158 0.00160 2.10464 A16 1.72839 0.00043 0.00000 0.00504 0.00499 1.73338 A17 1.62799 0.00025 0.00000 -0.00126 -0.00129 1.62670 A18 2.00545 -0.00029 0.00000 -0.00276 -0.00276 2.00269 A19 1.47890 -0.00022 0.00000 0.00304 0.00307 1.48196 A20 1.94229 -0.00002 0.00000 0.00407 0.00404 1.94633 A21 2.13821 -0.00045 0.00000 -0.00045 -0.00044 2.13777 A22 1.85710 0.00053 0.00000 0.00186 0.00185 1.85895 A23 2.28757 -0.00008 0.00000 -0.00138 -0.00138 2.28620 A24 2.13993 -0.00046 0.00000 -0.00230 -0.00230 2.13763 A25 1.85607 0.00059 0.00000 0.00262 0.00258 1.85866 A26 2.28703 -0.00013 0.00000 -0.00040 -0.00040 2.28664 A27 1.92761 -0.00047 0.00000 -0.00099 -0.00100 1.92661 A28 1.63479 0.00020 0.00000 -0.00077 -0.00076 1.63403 A29 1.90647 -0.00022 0.00000 -0.00251 -0.00254 1.90393 A30 0.71606 0.00005 0.00000 0.00157 0.00158 0.71765 A31 1.52257 0.00018 0.00000 -0.00605 -0.00604 1.51654 A32 1.30719 -0.00001 0.00000 0.01148 0.01150 1.31869 A33 2.30581 -0.00004 0.00000 -0.00016 -0.00022 2.30559 A34 1.29278 0.00007 0.00000 0.00178 0.00180 1.29458 A35 2.01060 0.00001 0.00000 0.01146 0.01144 2.02205 A36 1.72216 -0.00012 0.00000 -0.00752 -0.00753 1.71463 A37 2.09560 0.00032 0.00000 0.00067 0.00066 2.09627 A38 1.88441 -0.00027 0.00000 -0.00093 -0.00097 1.88344 A39 2.20812 -0.00003 0.00000 -0.00261 -0.00260 2.20552 A40 1.63197 0.00009 0.00000 -0.00026 -0.00025 1.63172 A41 1.90206 -0.00016 0.00000 -0.00028 -0.00031 1.90175 A42 0.71886 0.00001 0.00000 -0.00188 -0.00187 0.71699 A43 1.29828 -0.00004 0.00000 -0.00449 -0.00446 1.29382 A44 1.70581 -0.00014 0.00000 0.00477 0.00476 1.71057 A45 2.02245 0.00013 0.00000 0.00029 0.00028 2.02273 A46 1.50749 0.00023 0.00000 0.00557 0.00559 1.51308 A47 2.30509 -0.00015 0.00000 -0.00228 -0.00234 2.30275 A48 1.32034 0.00012 0.00000 0.00034 0.00036 1.32070 A49 1.88589 -0.00037 0.00000 -0.00206 -0.00206 1.88383 A50 2.09305 0.00043 0.00000 0.00432 0.00430 2.09736 A51 2.20888 -0.00005 0.00000 -0.00279 -0.00277 2.20611 D1 -0.00456 0.00005 0.00000 0.00400 0.00400 -0.00056 D2 -2.93081 0.00002 0.00000 0.00294 0.00297 -2.92784 D3 2.92232 0.00004 0.00000 0.00381 0.00380 2.92612 D4 -0.00393 0.00001 0.00000 0.00276 0.00277 -0.00117 D5 -2.80691 -0.00002 0.00000 0.00210 0.00210 -2.80482 D6 -0.06667 -0.00011 0.00000 -0.00232 -0.00230 -0.06896 D7 1.86061 -0.00008 0.00000 0.00411 0.00411 1.86472 D8 1.42966 -0.00001 0.00000 0.00414 0.00415 1.43382 D9 0.55097 -0.00001 0.00000 0.00219 0.00220 0.55318 D10 -2.99196 -0.00009 0.00000 -0.00223 -0.00219 -2.99415 D11 -1.06469 -0.00007 0.00000 0.00419 0.00422 -1.06047 D12 -1.49563 0.00001 0.00000 0.00423 0.00426 -1.49137 D13 2.98867 0.00009 0.00000 0.00570 0.00566 2.99433 D14 -0.55315 -0.00009 0.00000 -0.00173 -0.00174 -0.55489 D15 1.05740 0.00012 0.00000 0.00424 0.00424 1.06164 D16 1.49081 0.00020 0.00000 0.00293 0.00287 1.49368 D17 0.06413 0.00005 0.00000 0.00444 0.00442 0.06856 D18 2.80550 -0.00013 0.00000 -0.00299 -0.00297 2.80253 D19 -1.86713 0.00009 0.00000 0.00298 0.00300 -1.86413 D20 -1.43373 0.00016 0.00000 0.00167 0.00164 -1.43209 D21 2.84841 -0.00029 0.00000 -0.01492 -0.01496 2.83344 D22 0.92067 0.00011 0.00000 -0.01256 -0.01259 0.90809 D23 -2.81650 0.00007 0.00000 -0.01268 -0.01267 -2.82918 D24 -0.88839 -0.00019 0.00000 -0.01450 -0.01451 -0.90290 D25 -3.01536 -0.00010 0.00000 0.00335 0.00333 -3.01203 D26 0.14989 -0.00007 0.00000 0.00221 0.00220 0.15209 D27 1.86641 -0.00025 0.00000 -0.01316 -0.01319 1.85321 D28 2.25147 -0.00007 0.00000 -0.01283 -0.01288 2.23860 D29 1.56212 -0.00007 0.00000 -0.01737 -0.01737 1.54476 D30 -2.79655 -0.00005 0.00000 -0.00323 -0.00324 -2.79980 D31 -0.08102 -0.00003 0.00000 -0.01000 -0.01001 -0.09103 D32 -1.24872 -0.00021 0.00000 -0.01447 -0.01448 -1.26321 D33 -0.86365 -0.00004 0.00000 -0.01414 -0.01417 -0.87782 D34 -1.55301 -0.00004 0.00000 -0.01867 -0.01866 -1.57166 D35 0.37150 -0.00002 0.00000 -0.00454 -0.00454 0.36697 D36 3.08703 0.00000 0.00000 -0.01131 -0.01130 3.07574 D37 3.00074 0.00018 0.00000 0.01075 0.01077 3.01151 D38 -0.15769 0.00010 0.00000 0.00560 0.00563 -0.15206 D39 -1.83894 0.00012 0.00000 -0.01121 -0.01119 -1.85014 D40 -1.52373 -0.00002 0.00000 -0.01631 -0.01635 -1.54007 D41 -2.22310 0.00006 0.00000 -0.01126 -0.01122 -2.23432 D42 0.10300 -0.00009 0.00000 -0.01200 -0.01202 0.09099 D43 2.81821 -0.00011 0.00000 -0.01404 -0.01405 2.80416 D44 1.28385 0.00002 0.00000 -0.01698 -0.01696 1.26688 D45 1.59906 -0.00012 0.00000 -0.02209 -0.02212 1.57695 D46 0.89969 -0.00003 0.00000 -0.01704 -0.01699 0.88270 D47 -3.05739 -0.00019 0.00000 -0.01777 -0.01779 -3.07518 D48 -0.34218 -0.00021 0.00000 -0.01981 -0.01982 -0.36200 D49 -0.01762 -0.00007 0.00000 0.01433 0.01432 -0.00329 D50 -0.44253 -0.00006 0.00000 0.01217 0.01218 -0.43036 D51 0.00734 -0.00007 0.00000 0.02040 0.02038 0.02772 D52 -1.76950 0.00005 0.00000 0.01558 0.01557 -1.75394 D53 1.83466 -0.00007 0.00000 0.01554 0.01553 1.85019 D54 -0.05901 -0.00001 0.00000 0.02189 0.02190 -0.03711 D55 -0.48392 0.00000 0.00000 0.01973 0.01976 -0.46417 D56 -0.03405 0.00000 0.00000 0.02796 0.02795 -0.00609 D57 -1.81090 0.00011 0.00000 0.02313 0.02315 -1.78775 D58 1.79327 -0.00001 0.00000 0.02310 0.02311 1.81638 D59 0.41262 -0.00006 0.00000 0.01249 0.01247 0.42509 D60 -0.01229 -0.00005 0.00000 0.01033 0.01033 -0.00197 D61 0.43758 -0.00006 0.00000 0.01856 0.01852 0.45611 D62 -1.33927 0.00006 0.00000 0.01374 0.01372 -1.32555 D63 2.26490 -0.00006 0.00000 0.01370 0.01368 2.27858 D64 1.73859 -0.00004 0.00000 0.01207 0.01206 1.75065 D65 1.31368 -0.00003 0.00000 0.00991 0.00991 1.32359 D66 1.76355 -0.00004 0.00000 0.01814 0.01811 1.78167 D67 -0.01329 0.00007 0.00000 0.01332 0.01330 0.00001 D68 -2.69232 -0.00004 0.00000 0.01329 0.01327 -2.67905 D69 -1.86421 0.00009 0.00000 0.00582 0.00582 -1.85839 D70 -2.28912 0.00010 0.00000 0.00366 0.00367 -2.28545 D71 -1.83925 0.00009 0.00000 0.01189 0.01187 -1.82738 D72 2.66709 0.00020 0.00000 0.00706 0.00706 2.67415 D73 -0.01193 0.00009 0.00000 0.00703 0.00703 -0.00490 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.041653 0.001800 NO RMS Displacement 0.010126 0.001200 NO Predicted change in Energy=-3.293379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310961 2.659486 0.641539 2 1 0 -0.446027 3.044016 1.634847 3 6 0 0.149910 1.349536 0.496113 4 1 0 0.351288 0.779371 1.383326 5 6 0 -0.352549 3.525896 -0.416430 6 1 0 -0.529902 3.165573 -1.409650 7 1 0 -0.579708 4.563975 -0.267291 8 6 0 0.579782 0.872043 -0.711509 9 1 0 1.055367 -0.087162 -0.785025 10 1 0 0.147288 1.229186 -1.624072 11 6 0 2.328457 1.976770 -2.530028 12 6 0 1.577424 4.127998 -2.285911 13 8 0 1.789060 3.083373 -3.186866 14 8 0 1.246258 5.215923 -2.635508 15 8 0 2.713099 1.012944 -3.112148 16 6 0 2.267111 2.277696 -1.074812 17 1 0 2.885792 1.744221 -0.392849 18 6 0 1.816090 3.569592 -0.928370 19 1 0 2.017366 4.219732 -0.110566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073670 0.000000 3 C 1.396252 2.126763 0.000000 4 H 2.126889 2.414041 1.073680 0.000000 5 C 1.368099 2.109190 2.412829 3.358260 0.000000 6 H 2.124014 3.048077 2.718835 3.777720 1.071341 7 H 2.127270 2.438499 3.383452 4.232555 1.073057 8 C 2.412285 3.357848 1.367897 2.109297 2.828295 9 H 3.383196 4.232522 2.127268 2.438924 3.895161 10 H 2.718224 3.777060 2.123599 3.047686 2.642558 11 C 4.182280 5.116929 3.781140 4.545031 3.748985 12 C 3.780541 4.543315 4.182978 5.116641 2.753594 13 O 4.387079 5.314704 4.388319 5.316227 3.529538 14 O 4.438394 5.081038 5.094898 6.052686 3.215072 15 O 5.093742 6.053040 4.438781 5.083502 4.793748 16 C 3.120589 3.910321 2.794964 3.458005 2.975582 17 H 3.482370 4.111208 2.903631 3.241827 3.696184 18 C 2.795935 3.458827 3.119929 3.908314 2.228674 19 H 2.901920 3.239920 3.477567 4.104097 2.488265 6 7 8 9 10 6 H 0.000000 7 H 1.806376 0.000000 8 C 2.641794 3.895140 0.000000 9 H 3.671991 4.957277 1.073154 0.000000 10 H 2.062561 3.672900 1.071155 1.805929 0.000000 11 C 3.292221 4.502336 2.754142 2.987577 2.477325 12 C 2.476877 2.986321 3.751703 4.504751 3.299459 13 O 2.922814 4.040688 3.532666 4.044681 2.928439 14 O 2.976813 3.060660 4.797422 5.619915 4.257325 15 O 4.248455 5.616548 3.214648 3.061668 2.973973 16 C 2.953595 3.739457 2.225966 2.672986 2.427902 17 H 3.836807 4.469504 2.485944 2.618820 3.046403 18 C 2.428691 2.676877 2.975274 3.737793 2.957432 19 H 3.047531 2.624473 3.692533 4.464266 3.838132 11 12 13 14 15 11 C 0.000000 12 C 2.291599 0.000000 13 O 1.395334 1.395619 0.000000 14 O 3.416781 1.189735 2.268568 0.000000 15 O 1.189863 3.417015 2.268503 4.477035 0.000000 16 C 1.487271 2.316473 2.310503 3.480100 2.439107 17 H 2.220864 3.313292 3.286743 4.446382 2.821201 18 C 2.316228 1.487177 2.310399 2.439147 3.479937 19 H 3.313827 2.221281 3.287409 2.821762 4.447137 16 17 18 19 16 C 0.000000 17 H 1.064159 0.000000 18 C 1.376177 2.182436 0.000000 19 H 2.182578 2.638561 1.063953 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485808 -0.701037 -0.047062 2 1 0 3.256557 -1.212406 0.498112 3 6 0 2.488023 0.695209 -0.043626 4 1 0 3.260010 1.201624 0.504432 5 6 0 1.411736 -1.414604 -0.504103 6 1 0 0.795738 -1.028728 -1.291134 7 1 0 1.366209 -2.479275 -0.378189 8 6 0 1.416552 1.413681 -0.498478 9 1 0 1.373627 2.477985 -0.367814 10 1 0 0.801562 1.033823 -1.288963 11 6 0 -1.264233 1.146685 0.073716 12 6 0 -1.266576 -1.144912 0.075716 13 8 0 -1.821414 0.001131 -0.495679 14 8 0 -1.676805 -2.237273 -0.156512 15 8 0 -1.671720 2.239757 -0.160637 16 6 0 -0.133803 0.688654 0.924780 17 1 0 0.246124 1.319848 1.692689 18 6 0 -0.135342 -0.687522 0.925893 19 1 0 0.246693 -1.318712 1.692472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5538649 1.1351768 0.7349582 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5820425523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119821312 A.U. after 12 cycles Convg = 0.8867D-08 -V/T = 2.0022 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 -0.000017795 -0.000013123 0.000048920 2 1 0.000052417 -0.000008428 0.000029953 3 6 -0.000196894 0.000127751 0.000138064 4 1 0.000046813 0.000053182 0.000023577 5 6 0.000116667 -0.000071224 -0.000150224 6 1 -0.000014103 0.000086394 0.000133850 7 1 0.000009049 -0.000050956 -0.000033168 8 6 0.000244994 -0.000186994 -0.000289433 9 1 -0.000086670 0.000084052 0.000019206 10 1 0.000001599 0.000000777 -0.000009960 11 6 0.000059921 -0.000227454 0.000106918 12 6 0.000073626 -0.000038266 0.000247695 13 8 0.000018787 0.000034668 0.000246050 14 8 -0.000089105 0.000279518 -0.000068467 15 8 0.000043935 -0.000072651 -0.000024631 16 6 0.000040077 0.000145353 -0.000014049 17 1 -0.000081114 0.000022483 -0.000122999 18 6 -0.000280644 -0.000244523 -0.000181309 19 1 0.000058441 0.000079439 -0.000099993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289433 RMS 0.000124442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300520 RMS 0.000060902 Search for a saddle point. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02697 0.00037 0.00293 0.00657 0.00915 Eigenvalues --- 0.01029 0.01234 0.01634 0.01676 0.01977 Eigenvalues --- 0.02053 0.02102 0.02510 0.03097 0.03179 Eigenvalues --- 0.03353 0.03417 0.03603 0.04350 0.06922 Eigenvalues --- 0.07346 0.09402 0.09614 0.10168 0.10471 Eigenvalues --- 0.11381 0.13057 0.14073 0.14118 0.15468 Eigenvalues --- 0.18790 0.19236 0.21837 0.24522 0.26128 Eigenvalues --- 0.28011 0.28907 0.29796 0.30633 0.30994 Eigenvalues --- 0.32310 0.34084 0.34334 0.38742 0.40115 Eigenvalues --- 0.40766 0.43814 0.45084 0.55882 0.64279 Eigenvalues --- 0.66726 Eigenvectors required to have negative eigenvalues: R14 R8 R16 R11 R15 1 -0.40483 -0.37058 -0.30640 -0.23353 -0.19223 R9 D5 D18 D9 D72 1 -0.18571 0.17755 -0.17752 0.15831 -0.15196 RFO step: Lambda0=3.510962971D-07 Lambda=-4.09943493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567190 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00002 0.00000 0.00008 0.00008 2.02902 R2 2.63853 -0.00009 0.00000 0.00038 0.00040 2.63893 R3 2.58533 0.00000 0.00000 -0.00086 -0.00086 2.58448 R4 2.02896 0.00000 0.00000 0.00001 0.00001 2.02897 R5 2.58495 0.00023 0.00000 0.00030 0.00031 2.58526 R6 2.02454 -0.00011 0.00000 -0.00069 -0.00068 2.02386 R7 2.02778 -0.00004 0.00000 -0.00032 -0.00031 2.02747 R8 4.21158 -0.00003 0.00000 0.00408 0.00406 4.21565 R9 4.70214 -0.00003 0.00000 -0.00255 -0.00255 4.69959 R10 4.58956 -0.00002 0.00000 0.00288 0.00289 4.59245 R11 5.05856 -0.00003 0.00000 0.00372 0.00372 5.06228 R12 2.02797 -0.00011 0.00000 -0.00082 -0.00081 2.02715 R13 2.02419 -0.00002 0.00000 0.00008 0.00008 2.02427 R14 4.20647 -0.00003 0.00000 -0.00068 -0.00070 4.20577 R15 4.69775 -0.00005 0.00000 0.00655 0.00655 4.70430 R16 5.05121 0.00000 0.00000 0.00029 0.00029 5.05151 R17 4.58807 0.00002 0.00000 -0.00148 -0.00148 4.58659 R18 2.63680 0.00008 0.00000 0.00055 0.00055 2.63734 R19 2.24852 0.00009 0.00000 0.00006 0.00006 2.24858 R20 2.81053 -0.00018 0.00000 -0.00062 -0.00062 2.80992 R21 2.63734 0.00003 0.00000 0.00017 0.00017 2.63750 R22 2.24827 0.00030 0.00000 0.00069 0.00069 2.24896 R23 2.81036 -0.00023 0.00000 -0.00153 -0.00153 2.80883 R24 2.01097 -0.00011 0.00000 -0.00057 -0.00056 2.01041 R25 2.60060 0.00001 0.00000 -0.00098 -0.00099 2.59960 R26 2.01058 -0.00002 0.00000 0.00004 0.00005 2.01063 A1 2.06450 -0.00003 0.00000 -0.00045 -0.00045 2.06405 A2 2.07693 0.00003 0.00000 0.00048 0.00048 2.07741 A3 2.12192 0.00000 0.00000 0.00012 0.00012 2.12203 A4 2.06469 -0.00006 0.00000 -0.00058 -0.00058 2.06411 A5 2.12137 0.00005 0.00000 0.00049 0.00049 2.12186 A6 2.07739 0.00000 0.00000 -0.00012 -0.00012 2.07727 A7 2.10477 0.00003 0.00000 0.00085 0.00086 2.10563 A8 2.10785 -0.00001 0.00000 0.00009 0.00009 2.10794 A9 1.73196 -0.00001 0.00000 -0.00042 -0.00045 1.73152 A10 1.62340 -0.00001 0.00000 0.00321 0.00320 1.62660 A11 2.00333 -0.00003 0.00000 -0.00069 -0.00069 2.00264 A12 1.94487 0.00002 0.00000 -0.00136 -0.00137 1.94350 A13 1.48548 0.00001 0.00000 -0.00287 -0.00286 1.48262 A14 2.10802 -0.00002 0.00000 0.00002 0.00003 2.10804 A15 2.10464 -0.00001 0.00000 0.00008 0.00009 2.10473 A16 1.73338 -0.00006 0.00000 -0.00167 -0.00169 1.73169 A17 1.62670 -0.00003 0.00000 -0.00437 -0.00438 1.62233 A18 2.00269 0.00002 0.00000 0.00044 0.00044 2.00312 A19 1.48196 0.00004 0.00000 0.00357 0.00357 1.48553 A20 1.94633 0.00000 0.00000 -0.00019 -0.00020 1.94613 A21 2.13777 0.00012 0.00000 0.00064 0.00064 2.13841 A22 1.85895 -0.00020 0.00000 -0.00118 -0.00118 1.85777 A23 2.28620 0.00008 0.00000 0.00056 0.00056 2.28676 A24 2.13763 0.00011 0.00000 0.00032 0.00032 2.13796 A25 1.85866 -0.00017 0.00000 -0.00072 -0.00072 1.85794 A26 2.28664 0.00006 0.00000 0.00041 0.00041 2.28704 A27 1.92661 0.00019 0.00000 0.00061 0.00061 1.92722 A28 1.63403 -0.00005 0.00000 -0.00323 -0.00323 1.63080 A29 1.90393 0.00001 0.00000 -0.00101 -0.00102 1.90291 A30 0.71765 -0.00002 0.00000 0.00001 0.00001 0.71766 A31 1.51654 -0.00004 0.00000 -0.00600 -0.00599 1.51054 A32 1.31869 0.00000 0.00000 0.00622 0.00623 1.32492 A33 2.30559 -0.00002 0.00000 -0.00099 -0.00102 2.30457 A34 1.29458 -0.00003 0.00000 -0.00059 -0.00058 1.29400 A35 2.02205 0.00000 0.00000 0.00538 0.00538 2.02742 A36 1.71463 0.00002 0.00000 -0.00478 -0.00479 1.70984 A37 2.09627 -0.00010 0.00000 -0.00126 -0.00126 2.09501 A38 1.88344 0.00009 0.00000 0.00039 0.00039 1.88384 A39 2.20552 0.00001 0.00000 0.00050 0.00050 2.20602 A40 1.63172 -0.00002 0.00000 0.00225 0.00225 1.63397 A41 1.90175 0.00002 0.00000 0.00136 0.00134 1.90309 A42 0.71699 -0.00003 0.00000 -0.00090 -0.00089 0.71610 A43 1.29382 0.00002 0.00000 0.00004 0.00005 1.29387 A44 1.71057 0.00004 0.00000 0.00538 0.00537 1.71595 A45 2.02273 -0.00002 0.00000 -0.00535 -0.00536 2.01737 A46 1.51308 -0.00006 0.00000 0.00492 0.00492 1.51801 A47 2.30275 0.00002 0.00000 0.00070 0.00066 2.30341 A48 1.32070 0.00000 0.00000 -0.00572 -0.00571 1.31499 A49 1.88383 0.00010 0.00000 0.00079 0.00079 1.88461 A50 2.09736 -0.00012 0.00000 -0.00151 -0.00152 2.09584 A51 2.20611 0.00001 0.00000 0.00079 0.00080 2.20691 D1 -0.00056 0.00000 0.00000 0.00145 0.00145 0.00089 D2 -2.92784 0.00002 0.00000 0.00261 0.00262 -2.92522 D3 2.92612 -0.00002 0.00000 0.00230 0.00229 2.92841 D4 -0.00117 0.00001 0.00000 0.00346 0.00346 0.00229 D5 -2.80482 0.00001 0.00000 0.00035 0.00035 -2.80447 D6 -0.06896 -0.00003 0.00000 0.00092 0.00092 -0.06804 D7 1.86472 -0.00003 0.00000 0.00077 0.00077 1.86549 D8 1.43382 -0.00003 0.00000 -0.00052 -0.00051 1.43331 D9 0.55318 0.00003 0.00000 -0.00039 -0.00039 0.55279 D10 -2.99415 -0.00001 0.00000 0.00017 0.00019 -2.99396 D11 -1.06047 -0.00001 0.00000 0.00003 0.00003 -1.06044 D12 -1.49137 -0.00001 0.00000 -0.00126 -0.00124 -1.49261 D13 2.99433 0.00000 0.00000 0.00086 0.00085 2.99517 D14 -0.55489 -0.00001 0.00000 0.00253 0.00253 -0.55236 D15 1.06164 -0.00001 0.00000 0.00098 0.00097 1.06261 D16 1.49368 -0.00003 0.00000 -0.00070 -0.00071 1.49296 D17 0.06856 0.00004 0.00000 0.00208 0.00208 0.07063 D18 2.80253 0.00003 0.00000 0.00375 0.00376 2.80629 D19 -1.86413 0.00002 0.00000 0.00220 0.00220 -1.86193 D20 -1.43209 0.00001 0.00000 0.00052 0.00052 -1.43158 D21 2.83344 0.00011 0.00000 -0.00724 -0.00724 2.82620 D22 0.90809 0.00002 0.00000 -0.00922 -0.00923 0.89886 D23 -2.82918 -0.00004 0.00000 -0.00853 -0.00853 -2.83771 D24 -0.90290 0.00004 0.00000 -0.00958 -0.00957 -0.91248 D25 -3.01203 0.00002 0.00000 0.00254 0.00253 -3.00950 D26 0.15209 0.00000 0.00000 0.00173 0.00172 0.15381 D27 1.85321 0.00003 0.00000 -0.00565 -0.00566 1.84755 D28 2.23860 0.00000 0.00000 -0.00678 -0.00680 2.23180 D29 1.54476 0.00001 0.00000 -0.00891 -0.00891 1.53585 D30 -2.79980 0.00000 0.00000 -0.00288 -0.00288 -2.80268 D31 -0.09103 0.00002 0.00000 -0.00345 -0.00344 -0.09447 D32 -1.26321 0.00001 0.00000 -0.00655 -0.00655 -1.26976 D33 -0.87782 -0.00001 0.00000 -0.00768 -0.00769 -0.88551 D34 -1.57166 0.00000 0.00000 -0.00981 -0.00980 -1.58147 D35 0.36697 -0.00001 0.00000 -0.00378 -0.00378 0.36319 D36 3.07574 0.00000 0.00000 -0.00434 -0.00434 3.07140 D37 3.01151 -0.00002 0.00000 0.00012 0.00013 3.01164 D38 -0.15206 -0.00002 0.00000 0.00048 0.00049 -0.15157 D39 -1.85014 -0.00002 0.00000 -0.00518 -0.00517 -1.85531 D40 -1.54007 -0.00002 0.00000 -0.00838 -0.00838 -1.54846 D41 -2.23432 -0.00001 0.00000 -0.00559 -0.00558 -2.23990 D42 0.09099 0.00001 0.00000 -0.00275 -0.00275 0.08823 D43 2.80416 -0.00001 0.00000 -0.00232 -0.00232 2.80184 D44 1.26688 -0.00002 0.00000 -0.00479 -0.00478 1.26211 D45 1.57695 -0.00001 0.00000 -0.00799 -0.00799 1.56896 D46 0.88270 0.00000 0.00000 -0.00520 -0.00518 0.87752 D47 -3.07518 0.00001 0.00000 -0.00235 -0.00236 -3.07754 D48 -0.36200 0.00000 0.00000 -0.00192 -0.00193 -0.36393 D49 -0.00329 0.00002 0.00000 0.01104 0.01104 0.00774 D50 -0.43036 0.00003 0.00000 0.00935 0.00936 -0.42099 D51 0.02772 0.00002 0.00000 0.01589 0.01589 0.04361 D52 -1.75394 0.00000 0.00000 0.00765 0.00765 -1.74628 D53 1.85019 0.00005 0.00000 0.00791 0.00792 1.85811 D54 -0.03711 -0.00001 0.00000 0.01597 0.01597 -0.02114 D55 -0.46417 0.00000 0.00000 0.01428 0.01429 -0.44988 D56 -0.00609 -0.00001 0.00000 0.02082 0.02082 0.01472 D57 -1.78775 -0.00003 0.00000 0.01258 0.01258 -1.77517 D58 1.81638 0.00002 0.00000 0.01285 0.01284 1.82922 D59 0.42509 0.00002 0.00000 0.00917 0.00916 0.43425 D60 -0.00197 0.00004 0.00000 0.00748 0.00748 0.00552 D61 0.45611 0.00002 0.00000 0.01402 0.01402 0.47012 D62 -1.32555 0.00000 0.00000 0.00578 0.00578 -1.31977 D63 2.27858 0.00006 0.00000 0.00605 0.00604 2.28462 D64 1.75065 0.00001 0.00000 0.00715 0.00715 1.75780 D65 1.32359 0.00002 0.00000 0.00546 0.00547 1.32906 D66 1.78167 0.00001 0.00000 0.01200 0.01200 1.79367 D67 0.00001 -0.00002 0.00000 0.00376 0.00377 0.00378 D68 -2.67905 0.00004 0.00000 0.00403 0.00403 -2.67502 D69 -1.85839 -0.00001 0.00000 0.00598 0.00598 -1.85241 D70 -2.28545 0.00000 0.00000 0.00429 0.00430 -2.28115 D71 -1.82738 -0.00001 0.00000 0.01083 0.01083 -1.81654 D72 2.67415 -0.00004 0.00000 0.00259 0.00260 2.67675 D73 -0.00490 0.00002 0.00000 0.00286 0.00286 -0.00205 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.022099 0.001800 NO RMS Displacement 0.005673 0.001200 NO Predicted change in Energy=-1.882554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309181 2.658969 0.644066 2 1 0 -0.440240 3.039877 1.639350 3 6 0 0.149221 1.348614 0.492603 4 1 0 0.351147 0.775114 1.377548 5 6 0 -0.353832 3.528611 -0.410536 6 1 0 -0.535317 3.172736 -1.404226 7 1 0 -0.578650 4.566414 -0.257170 8 6 0 0.577398 0.874879 -0.717285 9 1 0 1.050179 -0.084906 -0.794925 10 1 0 0.146631 1.238016 -1.628348 11 6 0 2.333908 1.972923 -2.525636 12 6 0 1.574869 4.123101 -2.289686 13 8 0 1.791065 3.075774 -3.186548 14 8 0 1.239937 5.208928 -2.643429 15 8 0 2.724793 1.009248 -3.103904 16 6 0 2.267529 2.278772 -1.072001 17 1 0 2.885193 1.748054 -0.387435 18 6 0 1.815021 3.570198 -0.931042 19 1 0 2.015472 4.224847 -0.116604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073712 0.000000 3 C 1.396462 2.126703 0.000000 4 H 2.126721 2.413294 1.073687 0.000000 5 C 1.367646 2.109113 2.412698 3.357974 0.000000 6 H 2.123816 3.047958 2.719187 3.777920 1.070983 7 H 2.126778 2.438495 3.383223 4.232114 1.072893 8 C 2.412940 3.358055 1.368061 2.109376 2.829060 9 H 3.383401 4.232176 2.127071 2.438836 3.895703 10 H 2.718591 3.777430 2.123835 3.048199 2.642036 11 C 4.183729 5.116776 3.777882 4.538825 3.757360 12 C 3.781564 4.546577 4.179879 5.114208 2.757628 13 O 4.388435 5.316888 4.383479 5.310120 3.537214 14 O 4.439558 5.086253 5.091796 6.051191 3.217044 15 O 5.096455 6.053044 4.436621 5.076655 4.804097 16 C 3.119114 3.906753 2.792922 3.454534 2.978450 17 H 3.478187 4.103068 2.901649 3.237772 3.696241 18 C 2.797058 3.460398 3.120432 3.909605 2.230824 19 H 2.904239 3.243154 3.482348 4.111342 2.486914 6 7 8 9 10 6 H 0.000000 7 H 1.805535 0.000000 8 C 2.643893 3.895586 0.000000 9 H 3.673863 4.957523 1.072723 0.000000 10 H 2.063595 3.672111 1.071198 1.805856 0.000000 11 C 3.305989 4.511665 2.749756 2.979594 2.475761 12 C 2.477926 2.994210 3.744107 4.496324 3.286479 13 O 2.932256 4.052013 3.523377 4.032203 2.917105 14 O 2.972075 3.068276 4.788838 5.610494 4.241915 15 O 4.265900 5.627616 3.213302 3.054978 2.979349 16 C 2.960657 3.741389 2.225597 2.673141 2.427118 17 H 3.842326 4.467475 2.489408 2.625465 3.049545 18 C 2.430219 2.678844 2.973575 3.736749 2.951073 19 H 3.044903 2.620285 3.694748 4.468320 3.833940 11 12 13 14 15 11 C 0.000000 12 C 2.292395 0.000000 13 O 1.395623 1.395706 0.000000 14 O 3.417949 1.190098 2.269155 0.000000 15 O 1.189897 3.417800 2.269187 4.478186 0.000000 16 C 1.486944 2.316049 2.309445 3.480107 2.439141 17 H 2.219546 3.313058 3.285573 4.446799 2.819710 18 C 2.315872 1.486367 2.309186 2.438940 3.479581 19 H 3.313004 2.219632 3.285618 2.820411 4.446029 16 17 18 19 16 C 0.000000 17 H 1.063862 0.000000 18 C 1.375651 2.181969 0.000000 19 H 2.182550 2.638990 1.063981 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491336 -0.686295 -0.041621 2 1 0 3.265667 -1.186569 0.508828 3 6 0 2.481093 0.710115 -0.047856 4 1 0 3.248412 1.226636 0.497333 5 6 0 1.425460 -1.412464 -0.496641 6 1 0 0.807824 -1.038376 -1.287583 7 1 0 1.389007 -2.476420 -0.363347 8 6 0 1.403220 1.416490 -0.507002 9 1 0 1.351697 2.480919 -0.384236 10 1 0 0.789644 1.025131 -1.293023 11 6 0 -1.269999 1.141863 0.075784 12 6 0 -1.259865 -1.150509 0.073376 13 8 0 -1.820168 -0.006127 -0.496227 14 8 0 -1.663866 -2.245013 -0.161524 15 8 0 -1.684556 2.233120 -0.154773 16 6 0 -0.136921 0.687504 0.924720 17 1 0 0.240615 1.320221 1.692143 18 6 0 -0.133200 -0.688142 0.925509 19 1 0 0.249115 -1.318755 1.692462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532179 1.1356087 0.7350176 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5922888500 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=23107202. SCF Done: E(RHF) = -529.119820373 A.U. after 12 cycles Convg = 0.3071D-08 -V/T = 2.0022 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 -0.000104759 -0.000193043 0.000071990 2 1 0.000047064 0.000014175 -0.000015792 3 6 -0.000029485 0.000006477 -0.000006485 4 1 0.000030523 -0.000005220 -0.000009170 5 6 0.000015744 0.000082322 -0.000054531 6 1 0.000002904 -0.000085602 -0.000083814 7 1 0.000018587 0.000083825 0.000021365 8 6 -0.000130723 0.000199104 0.000132355 9 1 0.000086610 -0.000187971 -0.000007247 10 1 -0.000018630 -0.000018998 0.000011577 11 6 -0.000043120 0.000145587 -0.000070948 12 6 -0.000049707 0.000192166 -0.000223687 13 8 0.000017288 -0.000055232 -0.000223228 14 8 0.000093145 -0.000374824 0.000090332 15 8 -0.000073115 0.000079404 0.000014167 16 6 0.000245031 0.000024412 -0.000211929 17 1 -0.000059910 -0.000096566 0.000164502 18 6 -0.000085682 0.000265313 0.000377899 19 1 0.000038236 -0.000075328 0.000022642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377899 RMS 0.000127172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395048 RMS 0.000057867 Search for a saddle point. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02645 0.00041 0.00498 0.00614 0.00993 Eigenvalues --- 0.01038 0.01211 0.01593 0.01659 0.01947 Eigenvalues --- 0.02037 0.02098 0.02500 0.03112 0.03177 Eigenvalues --- 0.03350 0.03407 0.03595 0.04347 0.06976 Eigenvalues --- 0.07348 0.09423 0.09631 0.10156 0.10497 Eigenvalues --- 0.11450 0.13066 0.14074 0.14123 0.15474 Eigenvalues --- 0.18831 0.19279 0.21855 0.24564 0.26155 Eigenvalues --- 0.28008 0.28976 0.29812 0.30661 0.30998 Eigenvalues --- 0.32301 0.34102 0.34336 0.38745 0.40137 Eigenvalues --- 0.40761 0.43927 0.45112 0.55878 0.64281 Eigenvalues --- 0.66802 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 -0.39271 -0.38310 -0.28351 -0.26326 -0.19185 R15 D5 D18 D9 D68 1 -0.19116 0.17771 -0.17661 0.16193 0.15785 RFO step: Lambda0=7.691598272D-08 Lambda=-4.75342219D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391426 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00002 0.00000 -0.00005 -0.00005 2.02897 R2 2.63893 -0.00003 0.00000 -0.00025 -0.00025 2.63868 R3 2.58448 0.00015 0.00000 0.00075 0.00075 2.58523 R4 2.02897 0.00000 0.00000 0.00000 0.00000 2.02898 R5 2.58526 -0.00004 0.00000 -0.00012 -0.00012 2.58514 R6 2.02386 0.00007 0.00000 0.00035 0.00036 2.02422 R7 2.02747 0.00008 0.00000 0.00020 0.00020 2.02768 R8 4.21565 0.00000 0.00000 -0.00563 -0.00564 4.21001 R9 4.69959 0.00001 0.00000 0.00069 0.00069 4.70028 R10 4.59245 0.00002 0.00000 -0.00261 -0.00261 4.58984 R11 5.06228 -0.00001 0.00000 -0.00670 -0.00670 5.05558 R12 2.02715 0.00016 0.00000 0.00051 0.00051 2.02766 R13 2.02427 0.00001 0.00000 -0.00006 -0.00006 2.02421 R14 4.20577 0.00003 0.00000 0.00467 0.00466 4.21043 R15 4.70430 0.00002 0.00000 -0.00386 -0.00386 4.70044 R16 5.05151 0.00005 0.00000 0.00468 0.00468 5.05619 R17 4.58659 0.00001 0.00000 0.00358 0.00358 4.59017 R18 2.63734 -0.00008 0.00000 -0.00011 -0.00011 2.63724 R19 2.24858 -0.00010 0.00000 -0.00001 -0.00001 2.24857 R20 2.80992 0.00014 0.00000 -0.00010 -0.00010 2.80982 R21 2.63750 0.00001 0.00000 -0.00026 -0.00026 2.63724 R22 2.24896 -0.00040 0.00000 -0.00037 -0.00037 2.24859 R23 2.80883 0.00019 0.00000 0.00093 0.00093 2.80976 R24 2.01041 0.00009 0.00000 0.00022 0.00023 2.01063 R25 2.59960 0.00005 0.00000 0.00049 0.00048 2.60008 R26 2.01063 -0.00003 0.00000 -0.00004 -0.00004 2.01059 A1 2.06405 0.00002 0.00000 0.00012 0.00012 2.06417 A2 2.07741 -0.00001 0.00000 -0.00027 -0.00027 2.07714 A3 2.12203 -0.00002 0.00000 -0.00019 -0.00019 2.12184 A4 2.06411 0.00004 0.00000 0.00013 0.00013 2.06424 A5 2.12186 -0.00003 0.00000 -0.00005 -0.00005 2.12181 A6 2.07727 -0.00001 0.00000 -0.00012 -0.00013 2.07714 A7 2.10563 -0.00004 0.00000 -0.00074 -0.00074 2.10489 A8 2.10794 0.00001 0.00000 0.00000 -0.00001 2.10793 A9 1.73152 0.00002 0.00000 0.00063 0.00062 1.73214 A10 1.62660 0.00001 0.00000 -0.00183 -0.00184 1.62476 A11 2.00264 0.00004 0.00000 0.00039 0.00040 2.00303 A12 1.94350 0.00000 0.00000 0.00207 0.00206 1.94555 A13 1.48262 -0.00002 0.00000 0.00090 0.00090 1.48352 A14 2.10804 0.00002 0.00000 -0.00006 -0.00006 2.10798 A15 2.10473 0.00001 0.00000 0.00020 0.00020 2.10493 A16 1.73169 0.00005 0.00000 0.00026 0.00025 1.73194 A17 1.62233 0.00002 0.00000 0.00207 0.00207 1.62440 A18 2.00312 -0.00003 0.00000 -0.00014 -0.00014 2.00298 A19 1.48553 -0.00003 0.00000 -0.00174 -0.00174 1.48379 A20 1.94613 0.00001 0.00000 -0.00055 -0.00055 1.94558 A21 2.13841 -0.00012 0.00000 -0.00047 -0.00047 2.13793 A22 1.85777 0.00016 0.00000 0.00048 0.00048 1.85825 A23 2.28676 -0.00004 0.00000 -0.00002 -0.00002 2.28674 A24 2.13796 -0.00010 0.00000 -0.00007 -0.00007 2.13789 A25 1.85794 0.00014 0.00000 0.00041 0.00041 1.85834 A26 2.28704 -0.00004 0.00000 -0.00035 -0.00035 2.28669 A27 1.92722 -0.00014 0.00000 -0.00018 -0.00019 1.92703 A28 1.63080 0.00003 0.00000 0.00196 0.00196 1.63275 A29 1.90291 -0.00002 0.00000 -0.00003 -0.00004 1.90287 A30 0.71766 0.00002 0.00000 -0.00062 -0.00062 0.71704 A31 1.51054 0.00002 0.00000 0.00400 0.00400 1.51454 A32 1.32492 -0.00002 0.00000 -0.00556 -0.00556 1.31937 A33 2.30457 0.00002 0.00000 -0.00050 -0.00052 2.30404 A34 1.29400 0.00002 0.00000 0.00037 0.00038 1.29437 A35 2.02742 -0.00002 0.00000 -0.00562 -0.00562 2.02180 A36 1.70984 -0.00002 0.00000 0.00281 0.00281 1.71265 A37 2.09501 0.00009 0.00000 0.00113 0.00113 2.09614 A38 1.88384 -0.00005 0.00000 0.00020 0.00020 1.88404 A39 2.20602 -0.00002 0.00000 0.00025 0.00025 2.20628 A40 1.63397 0.00003 0.00000 -0.00113 -0.00113 1.63283 A41 1.90309 -0.00002 0.00000 -0.00008 -0.00009 1.90300 A42 0.71610 0.00004 0.00000 0.00103 0.00104 0.71713 A43 1.29387 0.00000 0.00000 0.00039 0.00039 1.29426 A44 1.71595 -0.00004 0.00000 -0.00300 -0.00300 1.71294 A45 2.01737 0.00004 0.00000 0.00454 0.00453 2.02190 A46 1.51801 0.00006 0.00000 -0.00319 -0.00319 1.51482 A47 2.30341 0.00001 0.00000 0.00083 0.00082 2.30423 A48 1.31499 0.00001 0.00000 0.00432 0.00432 1.31931 A49 1.88461 -0.00011 0.00000 -0.00069 -0.00069 1.88393 A50 2.09584 0.00012 0.00000 0.00040 0.00040 2.09624 A51 2.20691 -0.00002 0.00000 -0.00079 -0.00078 2.20613 D1 0.00089 0.00001 0.00000 -0.00089 -0.00089 0.00001 D2 -2.92522 0.00002 0.00000 -0.00066 -0.00065 -2.92588 D3 2.92841 -0.00002 0.00000 -0.00274 -0.00275 2.92567 D4 0.00229 -0.00001 0.00000 -0.00251 -0.00251 -0.00022 D5 -2.80447 -0.00002 0.00000 -0.00088 -0.00088 -2.80535 D6 -0.06804 0.00000 0.00000 -0.00181 -0.00180 -0.06984 D7 1.86549 -0.00002 0.00000 -0.00259 -0.00259 1.86290 D8 1.43331 -0.00001 0.00000 -0.00185 -0.00185 1.43147 D9 0.55279 0.00000 0.00000 0.00094 0.00094 0.55373 D10 -2.99396 0.00002 0.00000 0.00002 0.00002 -2.99394 D11 -1.06044 0.00000 0.00000 -0.00076 -0.00076 -1.06120 D12 -1.49261 0.00001 0.00000 -0.00003 -0.00002 -1.49263 D13 2.99517 -0.00001 0.00000 -0.00089 -0.00090 2.99427 D14 -0.55236 -0.00001 0.00000 -0.00094 -0.00094 -0.55330 D15 1.06261 0.00001 0.00000 -0.00112 -0.00112 1.06148 D16 1.49296 0.00002 0.00000 -0.00010 -0.00011 1.49286 D17 0.07063 0.00000 0.00000 -0.00070 -0.00070 0.06993 D18 2.80629 0.00000 0.00000 -0.00074 -0.00074 2.80555 D19 -1.86193 0.00001 0.00000 -0.00092 -0.00092 -1.86285 D20 -1.43158 0.00003 0.00000 0.00010 0.00010 -1.43148 D21 2.82620 -0.00010 0.00000 0.00529 0.00528 2.83148 D22 0.89886 0.00001 0.00000 0.00648 0.00648 0.90534 D23 -2.83771 0.00003 0.00000 0.00566 0.00566 -2.83205 D24 -0.91248 -0.00002 0.00000 0.00663 0.00663 -0.90585 D25 -3.00950 -0.00002 0.00000 -0.00265 -0.00265 -3.01216 D26 0.15381 -0.00001 0.00000 -0.00226 -0.00227 0.15154 D27 1.84755 -0.00002 0.00000 0.00443 0.00442 1.85198 D28 2.23180 0.00001 0.00000 0.00475 0.00475 2.23655 D29 1.53585 0.00000 0.00000 0.00681 0.00681 1.54266 D30 -2.80268 -0.00002 0.00000 0.00040 0.00040 -2.80228 D31 -0.09447 0.00000 0.00000 0.00370 0.00370 -0.09077 D32 -1.26976 -0.00001 0.00000 0.00486 0.00486 -1.26490 D33 -0.88551 0.00003 0.00000 0.00519 0.00518 -0.88033 D34 -1.58147 0.00001 0.00000 0.00724 0.00725 -1.57422 D35 0.36319 -0.00001 0.00000 0.00084 0.00084 0.36403 D36 3.07140 0.00001 0.00000 0.00413 0.00414 3.07554 D37 3.01164 0.00002 0.00000 0.00053 0.00053 3.01217 D38 -0.15157 0.00001 0.00000 0.00010 0.00010 -0.15147 D39 -1.85531 0.00003 0.00000 0.00294 0.00295 -1.85236 D40 -1.54846 0.00002 0.00000 0.00526 0.00526 -1.54320 D41 -2.23990 0.00000 0.00000 0.00283 0.00284 -2.23706 D42 0.08823 0.00000 0.00000 0.00230 0.00230 0.09053 D43 2.80184 -0.00002 0.00000 -0.00016 -0.00016 2.80168 D44 1.26211 0.00002 0.00000 0.00248 0.00248 1.26458 D45 1.56896 0.00001 0.00000 0.00479 0.00479 1.57374 D46 0.87752 -0.00001 0.00000 0.00236 0.00237 0.87989 D47 -3.07754 -0.00001 0.00000 0.00183 0.00183 -3.07571 D48 -0.36393 -0.00003 0.00000 -0.00063 -0.00063 -0.36456 D49 0.00774 -0.00003 0.00000 -0.00750 -0.00750 0.00024 D50 -0.42099 -0.00003 0.00000 -0.00644 -0.00644 -0.42743 D51 0.04361 -0.00003 0.00000 -0.01076 -0.01076 0.03285 D52 -1.74628 -0.00001 0.00000 -0.00591 -0.00591 -1.75219 D53 1.85811 -0.00003 0.00000 -0.00362 -0.00362 1.85449 D54 -0.02114 -0.00001 0.00000 -0.01093 -0.01093 -0.03207 D55 -0.44988 -0.00001 0.00000 -0.00987 -0.00987 -0.45975 D56 0.01472 -0.00001 0.00000 -0.01419 -0.01419 0.00053 D57 -1.77517 0.00001 0.00000 -0.00934 -0.00933 -1.78450 D58 1.82922 -0.00001 0.00000 -0.00705 -0.00705 1.82218 D59 0.43425 -0.00003 0.00000 -0.00647 -0.00648 0.42778 D60 0.00552 -0.00003 0.00000 -0.00541 -0.00541 0.00011 D61 0.47012 -0.00003 0.00000 -0.00973 -0.00974 0.46038 D62 -1.31977 -0.00001 0.00000 -0.00488 -0.00488 -1.32465 D63 2.28462 -0.00003 0.00000 -0.00259 -0.00259 2.28203 D64 1.75780 -0.00002 0.00000 -0.00523 -0.00523 1.75257 D65 1.32906 -0.00002 0.00000 -0.00417 -0.00416 1.32490 D66 1.79367 -0.00002 0.00000 -0.00849 -0.00849 1.78518 D67 0.00378 0.00000 0.00000 -0.00363 -0.00363 0.00014 D68 -2.67502 -0.00002 0.00000 -0.00134 -0.00134 -2.67636 D69 -1.85241 0.00004 0.00000 -0.00138 -0.00138 -1.85379 D70 -2.28115 0.00004 0.00000 -0.00032 -0.00032 -2.28147 D71 -1.81654 0.00003 0.00000 -0.00464 -0.00465 -1.82119 D72 2.67675 0.00005 0.00000 0.00021 0.00021 2.67696 D73 -0.00205 0.00004 0.00000 0.00250 0.00250 0.00045 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.014216 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-2.340886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310135 2.659263 0.642201 2 1 0 -0.442341 3.043049 1.636199 3 6 0 0.149257 1.348917 0.494919 4 1 0 0.351654 0.778277 1.381605 5 6 0 -0.352390 3.526553 -0.414948 6 1 0 -0.532013 3.167467 -1.408024 7 1 0 -0.578082 4.564734 -0.264693 8 6 0 0.578052 0.871842 -0.713367 9 1 0 1.052445 -0.087703 -0.787800 10 1 0 0.146754 1.231094 -1.625683 11 6 0 2.330761 1.975954 -2.528389 12 6 0 1.576344 4.126823 -2.286958 13 8 0 1.790589 3.081660 -3.186594 14 8 0 1.243445 5.214017 -2.637747 15 8 0 2.717278 1.012141 -3.109345 16 6 0 2.267624 2.278802 -1.074036 17 1 0 2.884502 1.745414 -0.390651 18 6 0 1.814874 3.569976 -0.929101 19 1 0 2.016527 4.221891 -0.112796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073687 0.000000 3 C 1.396331 2.126639 0.000000 4 H 2.126686 2.413388 1.073689 0.000000 5 C 1.368043 2.109282 2.412800 3.358021 0.000000 6 H 2.123893 3.048084 2.718905 3.777714 1.071171 7 H 2.127221 2.438716 3.383417 4.232252 1.073002 8 C 2.412740 3.357946 1.367998 2.109246 2.828828 9 H 3.383393 4.232229 2.127203 2.438718 3.895565 10 H 2.718770 3.777577 2.123874 3.048083 2.642755 11 C 4.182569 5.115914 3.780545 4.543055 3.751038 12 C 3.780542 4.543216 4.182364 5.115758 2.754043 13 O 4.387611 5.314772 4.387471 5.314560 3.531616 14 O 4.438292 5.081494 5.094098 6.051964 3.214818 15 O 5.094344 6.052104 4.438340 5.081289 4.796343 16 C 3.120106 3.908114 2.795315 3.457266 2.975861 17 H 3.479599 4.106076 2.902242 3.239068 3.694660 18 C 2.795362 3.457374 3.120130 3.908191 2.227840 19 H 2.902616 3.239549 3.479941 4.106521 2.487279 6 7 8 9 10 6 H 0.000000 7 H 1.806013 0.000000 8 C 2.642856 3.895562 0.000000 9 H 3.673053 4.957563 1.072993 0.000000 10 H 2.063405 3.672987 1.071168 1.805977 0.000000 11 C 3.297028 4.504161 2.754153 2.987043 2.477818 12 C 2.477510 2.987118 3.750690 4.503795 3.296400 13 O 2.926629 4.043219 3.531345 4.042763 2.926300 14 O 2.975372 3.061195 4.795880 5.618453 4.253314 15 O 4.254153 5.618929 3.215071 3.061192 2.976036 16 C 2.956221 3.738792 2.228065 2.675620 2.429012 17 H 3.837950 4.466981 2.487365 2.621923 3.047145 18 C 2.428840 2.675299 2.975936 3.738967 2.956048 19 H 3.047045 2.621567 3.694959 4.467403 3.837935 11 12 13 14 15 11 C 0.000000 12 C 2.292089 0.000000 13 O 1.395566 1.395569 0.000000 14 O 3.417494 1.189901 2.268821 0.000000 15 O 1.189891 3.417499 2.268839 4.477762 0.000000 16 C 1.486891 2.316080 2.309771 3.479887 2.439078 17 H 2.220293 3.313361 3.286258 4.446764 2.820806 18 C 2.316197 1.486860 2.309831 2.439032 3.479988 19 H 3.313316 2.220311 3.286246 2.820877 4.446668 16 17 18 19 16 C 0.000000 17 H 1.063982 0.000000 18 C 1.375906 2.182443 0.000000 19 H 2.182344 2.638849 1.063960 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486882 -0.697744 -0.044925 2 1 0 3.257482 -1.205988 0.503406 3 6 0 2.486554 0.698587 -0.045100 4 1 0 3.256890 1.207400 0.503077 5 6 0 1.414668 -1.414333 -0.501432 6 1 0 0.799287 -1.031951 -1.290417 7 1 0 1.370688 -2.478679 -0.372723 8 6 0 1.414116 1.414495 -0.502017 9 1 0 1.369669 2.478884 -0.373890 10 1 0 0.798845 1.031454 -1.290764 11 6 0 -1.265519 1.145900 0.074845 12 6 0 -1.265063 -1.146189 0.074671 13 8 0 -1.821460 -0.000210 -0.495213 14 8 0 -1.673613 -2.239083 -0.158856 15 8 0 -1.674471 2.238679 -0.158463 16 6 0 -0.134968 0.687899 0.925102 17 1 0 0.245972 1.319498 1.691929 18 6 0 -0.134759 -0.688007 0.925102 19 1 0 0.246059 -1.319351 1.692170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534854 1.1353011 0.7349169 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5718105799 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) 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=23107202. SCF Done: E(RHF) = -529.119822636 A.U. after 12 cycles Convg = 0.2061D-08 -V/T = 2.0022 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 0.000026891 0.000035674 -0.000027074 2 1 -0.000001578 0.000000434 0.000005814 3 6 -0.000003812 -0.000003668 -0.000031973 4 1 -0.000006862 0.000003159 0.000006595 5 6 0.000005597 -0.000040745 0.000017890 6 1 -0.000000605 0.000010198 0.000011089 7 1 -0.000008082 -0.000009079 -0.000003645 8 6 0.000001143 0.000021589 -0.000005292 9 1 0.000002605 0.000001755 0.000002606 10 1 0.000004717 -0.000004943 0.000006869 11 6 -0.000017184 -0.000008354 0.000002314 12 6 -0.000003615 0.000049817 -0.000037854 13 8 -0.000008077 0.000001886 -0.000010556 14 8 0.000007947 -0.000022269 0.000009191 15 8 0.000002647 0.000011789 0.000005682 16 6 -0.000004086 -0.000029661 0.000031599 17 1 0.000001567 0.000019103 -0.000008880 18 6 0.000006098 -0.000045222 0.000024525 19 1 -0.000005309 0.000008537 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049817 RMS 0.000017446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047100 RMS 0.000007021 Search for a saddle point. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02710 0.00022 0.00506 0.00596 0.01019 Eigenvalues --- 0.01040 0.01215 0.01614 0.01652 0.01971 Eigenvalues --- 0.02033 0.02089 0.02488 0.03112 0.03174 Eigenvalues --- 0.03344 0.03390 0.03609 0.04345 0.06985 Eigenvalues --- 0.07339 0.09423 0.09638 0.10157 0.10493 Eigenvalues --- 0.11514 0.13081 0.14075 0.14119 0.15496 Eigenvalues --- 0.18875 0.19323 0.21878 0.24596 0.26194 Eigenvalues --- 0.28026 0.29017 0.29851 0.30654 0.31012 Eigenvalues --- 0.32296 0.34101 0.34348 0.38757 0.40147 Eigenvalues --- 0.40762 0.43938 0.45170 0.55880 0.64291 Eigenvalues --- 0.66992 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 0.39812 0.37846 0.28200 0.27069 0.19184 R15 D5 D18 D9 D68 1 0.18629 -0.17647 0.17301 -0.16561 -0.15786 RFO step: Lambda0=3.082481805D-09 Lambda=-1.00874421D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117228 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02897 0.00001 0.00000 0.00002 0.00002 2.02900 R2 2.63868 -0.00001 0.00000 0.00003 0.00003 2.63871 R3 2.58523 -0.00005 0.00000 -0.00022 -0.00022 2.58500 R4 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 R5 2.58514 -0.00002 0.00000 -0.00005 -0.00005 2.58509 R6 2.02422 -0.00001 0.00000 -0.00008 -0.00008 2.02414 R7 2.02768 -0.00001 0.00000 -0.00005 -0.00005 2.02763 R8 4.21001 0.00000 0.00000 0.00032 0.00032 4.21032 R9 4.70028 0.00000 0.00000 0.00126 0.00126 4.70153 R10 4.58984 0.00000 0.00000 0.00005 0.00005 4.58990 R11 5.05558 0.00000 0.00000 0.00075 0.00075 5.05633 R12 2.02766 0.00000 0.00000 -0.00006 -0.00006 2.02760 R13 2.02421 -0.00001 0.00000 -0.00009 -0.00009 2.02413 R14 4.21043 -0.00001 0.00000 -0.00008 -0.00008 4.21035 R15 4.70044 0.00000 0.00000 -0.00036 -0.00036 4.70008 R16 5.05619 0.00000 0.00000 -0.00003 -0.00003 5.05616 R17 4.59017 0.00000 0.00000 0.00008 0.00008 4.59025 R18 2.63724 0.00001 0.00000 0.00010 0.00010 2.63734 R19 2.24857 -0.00001 0.00000 0.00000 0.00000 2.24857 R20 2.80982 0.00000 0.00000 0.00002 0.00002 2.80983 R21 2.63724 0.00000 0.00000 -0.00001 -0.00001 2.63723 R22 2.24859 -0.00003 0.00000 0.00006 0.00006 2.24865 R23 2.80976 0.00003 0.00000 -0.00003 -0.00003 2.80973 R24 2.01063 -0.00001 0.00000 -0.00006 -0.00006 2.01057 R25 2.60008 -0.00001 0.00000 -0.00012 -0.00012 2.59997 R26 2.01059 0.00000 0.00000 0.00006 0.00006 2.01065 A1 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 A2 2.07714 0.00000 0.00000 0.00008 0.00008 2.07722 A3 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A4 2.06424 -0.00001 0.00000 -0.00016 -0.00016 2.06408 A5 2.12181 0.00001 0.00000 0.00007 0.00007 2.12189 A6 2.07714 0.00001 0.00000 0.00010 0.00010 2.07724 A7 2.10489 0.00001 0.00000 0.00022 0.00022 2.10511 A8 2.10793 0.00000 0.00000 0.00005 0.00005 2.10798 A9 1.73214 0.00000 0.00000 -0.00041 -0.00041 1.73173 A10 1.62476 0.00000 0.00000 -0.00098 -0.00098 1.62378 A11 2.00303 0.00000 0.00000 -0.00017 -0.00017 2.00286 A12 1.94555 0.00000 0.00000 -0.00002 -0.00002 1.94553 A13 1.48352 0.00000 0.00000 0.00084 0.00084 1.48436 A14 2.10798 0.00000 0.00000 -0.00012 -0.00012 2.10786 A15 2.10493 0.00000 0.00000 0.00006 0.00006 2.10499 A16 1.73194 -0.00001 0.00000 0.00013 0.00013 1.73207 A17 1.62440 0.00000 0.00000 0.00088 0.00088 1.62528 A18 2.00298 0.00000 0.00000 -0.00004 -0.00004 2.00294 A19 1.48379 0.00000 0.00000 -0.00056 -0.00056 1.48323 A20 1.94558 0.00000 0.00000 -0.00016 -0.00016 1.94542 A21 2.13793 -0.00001 0.00000 0.00001 0.00001 2.13795 A22 1.85825 0.00001 0.00000 0.00002 0.00002 1.85826 A23 2.28674 -0.00001 0.00000 -0.00003 -0.00003 2.28672 A24 2.13789 0.00001 0.00000 0.00012 0.00012 2.13801 A25 1.85834 -0.00001 0.00000 -0.00017 -0.00017 1.85817 A26 2.28669 0.00000 0.00000 0.00006 0.00006 2.28675 A27 1.92703 -0.00001 0.00000 0.00002 0.00002 1.92705 A28 1.63275 0.00000 0.00000 0.00028 0.00028 1.63304 A29 1.90287 0.00000 0.00000 0.00038 0.00038 1.90325 A30 0.71704 0.00000 0.00000 -0.00004 -0.00004 0.71700 A31 1.51454 0.00000 0.00000 0.00096 0.00096 1.51550 A32 1.31937 0.00000 0.00000 -0.00070 -0.00070 1.31866 A33 2.30404 0.00000 0.00000 0.00031 0.00031 2.30435 A34 1.29437 0.00000 0.00000 -0.00027 -0.00027 1.29410 A35 2.02180 0.00000 0.00000 -0.00047 -0.00047 2.02133 A36 1.71265 0.00000 0.00000 0.00111 0.00111 1.71376 A37 2.09614 0.00001 0.00000 -0.00010 -0.00010 2.09604 A38 1.88404 0.00000 0.00000 -0.00012 -0.00012 1.88391 A39 2.20628 0.00000 0.00000 -0.00001 -0.00001 2.20627 A40 1.63283 0.00000 0.00000 -0.00064 -0.00064 1.63219 A41 1.90300 0.00000 0.00000 -0.00036 -0.00036 1.90264 A42 0.71713 0.00000 0.00000 -0.00015 -0.00015 0.71698 A43 1.29426 0.00000 0.00000 -0.00010 -0.00010 1.29416 A44 1.71294 0.00000 0.00000 -0.00099 -0.00099 1.71196 A45 2.02190 0.00000 0.00000 0.00070 0.00070 2.02260 A46 1.51482 0.00000 0.00000 -0.00124 -0.00124 1.51358 A47 2.30423 0.00000 0.00000 -0.00040 -0.00040 2.30382 A48 1.31931 0.00000 0.00000 0.00103 0.00103 1.32034 A49 1.88393 0.00001 0.00000 0.00021 0.00021 1.88413 A50 2.09624 -0.00001 0.00000 -0.00025 -0.00025 2.09600 A51 2.20613 0.00000 0.00000 0.00019 0.00019 2.20632 D1 0.00001 0.00000 0.00000 -0.00032 -0.00032 -0.00032 D2 -2.92588 0.00000 0.00000 -0.00044 -0.00044 -2.92632 D3 2.92567 0.00001 0.00000 0.00006 0.00006 2.92572 D4 -0.00022 0.00001 0.00000 -0.00006 -0.00006 -0.00028 D5 -2.80535 0.00000 0.00000 -0.00039 -0.00039 -2.80574 D6 -0.06984 0.00000 0.00000 -0.00016 -0.00016 -0.07000 D7 1.86290 0.00000 0.00000 -0.00006 -0.00006 1.86284 D8 1.43147 0.00000 0.00000 0.00024 0.00024 1.43170 D9 0.55373 0.00000 0.00000 -0.00076 -0.00076 0.55297 D10 -2.99394 -0.00001 0.00000 -0.00053 -0.00053 -2.99447 D11 -1.06120 -0.00001 0.00000 -0.00043 -0.00043 -1.06163 D12 -1.49263 -0.00001 0.00000 -0.00013 -0.00013 -1.49276 D13 2.99427 0.00000 0.00000 -0.00017 -0.00017 2.99410 D14 -0.55330 0.00000 0.00000 -0.00048 -0.00048 -0.55378 D15 1.06148 0.00000 0.00000 -0.00027 -0.00027 1.06121 D16 1.49286 0.00000 0.00000 -0.00004 -0.00004 1.49282 D17 0.06993 0.00000 0.00000 -0.00025 -0.00025 0.06968 D18 2.80555 0.00000 0.00000 -0.00056 -0.00056 2.80499 D19 -1.86285 0.00000 0.00000 -0.00036 -0.00036 -1.86321 D20 -1.43148 0.00000 0.00000 -0.00012 -0.00012 -1.43160 D21 2.83148 0.00001 0.00000 0.00180 0.00180 2.83328 D22 0.90534 0.00000 0.00000 0.00190 0.00190 0.90724 D23 -2.83205 0.00001 0.00000 0.00178 0.00178 -2.83026 D24 -0.90585 0.00000 0.00000 0.00183 0.00183 -0.90401 D25 -3.01216 0.00000 0.00000 0.00025 0.00025 -3.01191 D26 0.15154 0.00000 0.00000 0.00007 0.00007 0.15161 D27 1.85198 0.00000 0.00000 0.00100 0.00100 1.85297 D28 2.23655 0.00000 0.00000 0.00119 0.00119 2.23773 D29 1.54266 0.00000 0.00000 0.00166 0.00166 1.54432 D30 -2.80228 0.00001 0.00000 0.00099 0.00099 -2.80129 D31 -0.09077 0.00000 0.00000 0.00051 0.00051 -0.09026 D32 -1.26490 -0.00001 0.00000 0.00080 0.00079 -1.26411 D33 -0.88033 0.00000 0.00000 0.00098 0.00098 -0.87935 D34 -1.57422 0.00000 0.00000 0.00146 0.00146 -1.57277 D35 0.36403 0.00000 0.00000 0.00078 0.00078 0.36481 D36 3.07554 0.00000 0.00000 0.00031 0.00031 3.07584 D37 3.01217 0.00000 0.00000 -0.00062 -0.00062 3.01156 D38 -0.15147 0.00000 0.00000 -0.00055 -0.00055 -0.15202 D39 -1.85236 0.00000 0.00000 0.00146 0.00146 -1.85090 D40 -1.54320 0.00000 0.00000 0.00203 0.00203 -1.54117 D41 -2.23706 0.00001 0.00000 0.00175 0.00175 -2.23531 D42 0.09053 0.00000 0.00000 0.00088 0.00088 0.09141 D43 2.80168 0.00000 0.00000 0.00125 0.00125 2.80293 D44 1.26458 0.00000 0.00000 0.00153 0.00154 1.26612 D45 1.57374 0.00000 0.00000 0.00211 0.00211 1.57585 D46 0.87989 0.00000 0.00000 0.00182 0.00182 0.88171 D47 -3.07571 0.00000 0.00000 0.00095 0.00095 -3.07476 D48 -0.36456 0.00000 0.00000 0.00133 0.00133 -0.36323 D49 0.00024 0.00000 0.00000 -0.00204 -0.00204 -0.00180 D50 -0.42743 0.00000 0.00000 -0.00165 -0.00165 -0.42908 D51 0.03285 0.00000 0.00000 -0.00306 -0.00306 0.02979 D52 -1.75219 0.00000 0.00000 -0.00126 -0.00126 -1.75345 D53 1.85449 0.00000 0.00000 -0.00153 -0.00153 1.85296 D54 -0.03207 0.00000 0.00000 -0.00305 -0.00305 -0.03512 D55 -0.45975 0.00000 0.00000 -0.00265 -0.00265 -0.46240 D56 0.00053 0.00000 0.00000 -0.00406 -0.00406 -0.00353 D57 -1.78450 0.00000 0.00000 -0.00226 -0.00226 -1.78677 D58 1.82218 0.00000 0.00000 -0.00253 -0.00253 1.81964 D59 0.42778 0.00000 0.00000 -0.00166 -0.00166 0.42612 D60 0.00011 0.00000 0.00000 -0.00126 -0.00126 -0.00116 D61 0.46038 0.00000 0.00000 -0.00267 -0.00267 0.45771 D62 -1.32465 0.00000 0.00000 -0.00087 -0.00087 -1.32553 D63 2.28203 0.00000 0.00000 -0.00114 -0.00114 2.28088 D64 1.75257 0.00000 0.00000 -0.00162 -0.00162 1.75095 D65 1.32490 0.00000 0.00000 -0.00123 -0.00123 1.32367 D66 1.78518 0.00000 0.00000 -0.00264 -0.00264 1.78254 D67 0.00014 0.00000 0.00000 -0.00084 -0.00084 -0.00070 D68 -2.67636 0.00000 0.00000 -0.00111 -0.00111 -2.67747 D69 -1.85379 0.00000 0.00000 -0.00217 -0.00217 -1.85596 D70 -2.28147 0.00000 0.00000 -0.00178 -0.00178 -2.28324 D71 -1.82119 0.00000 0.00000 -0.00319 -0.00319 -1.82438 D72 2.67696 0.00000 0.00000 -0.00139 -0.00139 2.67557 D73 0.00045 0.00000 0.00000 -0.00166 -0.00166 -0.00120 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004416 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-4.891464D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310297 2.659535 0.641581 2 1 0 -0.443153 3.043906 1.635280 3 6 0 0.149462 1.349182 0.495380 4 1 0 0.351715 0.779367 1.382638 5 6 0 -0.352534 3.525947 -0.416135 6 1 0 -0.531138 3.166222 -1.409117 7 1 0 -0.578984 4.564069 -0.266820 8 6 0 0.578591 0.871209 -0.712403 9 1 0 1.053341 -0.088204 -0.785795 10 1 0 0.147127 1.229223 -1.625075 11 6 0 2.329418 1.976437 -2.529034 12 6 0 1.576919 4.127848 -2.285935 13 8 0 1.789642 3.082982 -3.186268 14 8 0 1.245234 5.215732 -2.635838 15 8 0 2.714941 1.012712 -3.110799 16 6 0 2.267539 2.278496 -1.074454 17 1 0 2.885147 1.744809 -0.392013 18 6 0 1.815293 3.569678 -0.928611 19 1 0 2.016880 4.221018 -0.111789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073698 0.000000 3 C 1.396345 2.126653 0.000000 4 H 2.126607 2.413250 1.073696 0.000000 5 C 1.367924 2.109236 2.412709 3.357864 0.000000 6 H 2.123880 3.048123 2.718816 3.777618 1.071128 7 H 2.127119 2.438715 3.383354 4.232125 1.072973 8 C 2.412780 3.358004 1.367973 2.109290 2.828852 9 H 3.383339 4.232163 2.127083 2.438659 3.895539 10 H 2.718964 3.777753 2.123847 3.048043 2.643131 11 C 4.181809 5.115481 3.780573 4.543728 3.749426 12 C 3.779931 4.542196 4.182622 5.115846 2.753402 13 O 4.386511 5.313588 4.387571 5.314995 3.529699 14 O 4.437938 5.080347 5.094649 6.052096 3.214859 15 O 5.093570 6.051824 4.438403 5.082349 4.794473 16 C 3.120129 3.908498 2.795398 3.457610 2.975618 17 H 3.480790 4.107937 2.903094 3.240331 3.695350 18 C 2.794995 3.456957 3.119831 3.907655 2.228008 19 H 2.901990 3.238766 3.478986 4.105003 2.487945 6 7 8 9 10 6 H 0.000000 7 H 1.805854 0.000000 8 C 2.642725 3.895606 0.000000 9 H 3.672927 4.957567 1.072962 0.000000 10 H 2.063650 3.673322 1.071123 1.805887 0.000000 11 C 3.294326 4.502472 2.754464 2.988310 2.477471 12 C 2.477385 2.985805 3.752114 4.505513 3.298950 13 O 2.924246 4.040691 3.532505 4.044852 2.927730 14 O 2.976715 3.060177 4.797802 5.620607 4.256729 15 O 4.250925 5.616966 3.215015 3.062446 2.974545 16 C 2.955106 3.738825 2.228023 2.675606 2.429054 17 H 3.837436 4.468120 2.487173 2.621166 3.046805 18 C 2.428868 2.675695 2.976225 3.739126 2.957291 19 H 3.047630 2.623018 3.694676 4.466775 3.838860 11 12 13 14 15 11 C 0.000000 12 C 2.292144 0.000000 13 O 1.395620 1.395563 0.000000 14 O 3.417587 1.189932 2.268915 0.000000 15 O 1.189893 3.417539 2.268897 4.477836 0.000000 16 C 1.486900 2.316192 2.309836 3.479998 2.439074 17 H 2.220213 3.313197 3.286137 4.446501 2.820768 18 C 2.316051 1.486844 2.309663 2.439075 3.479854 19 H 3.313442 2.220171 3.286211 2.820588 4.446862 16 17 18 19 16 C 0.000000 17 H 1.063948 0.000000 18 C 1.375844 2.182354 0.000000 19 H 2.182417 2.638943 1.063992 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485446 -0.700821 -0.045799 2 1 0 3.255314 -1.211156 0.501640 3 6 0 2.487617 0.695521 -0.044140 4 1 0 3.258920 1.202090 0.504769 5 6 0 1.412079 -1.414827 -0.503287 6 1 0 0.796926 -1.030201 -1.291300 7 1 0 1.366362 -2.479294 -0.376433 8 6 0 1.416594 1.414020 -0.500231 9 1 0 1.374149 2.478263 -0.370491 10 1 0 0.800969 1.033444 -1.289834 11 6 0 -1.264031 1.147022 0.074254 12 6 0 -1.266333 -1.145120 0.075152 13 8 0 -1.821098 0.001250 -0.495518 14 8 0 -1.676394 -2.237672 -0.157486 15 8 0 -1.671732 2.240161 -0.159568 16 6 0 -0.134333 0.688124 0.925175 17 1 0 0.246356 1.319342 1.692395 18 6 0 -0.135434 -0.687720 0.925186 19 1 0 0.245169 -1.319601 1.691963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534107 1.1354118 0.7349649 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5791812674 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) 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=23107202. SCF Done: E(RHF) = -529.119822559 A.U. after 10 cycles Convg = 0.5757D-08 -V/T = 2.0022 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 -0.000019614 -0.000037309 0.000022836 2 1 0.000004858 0.000004427 -0.000006457 3 6 -0.000006045 -0.000001039 0.000003902 4 1 0.000010498 -0.000003436 -0.000005513 5 6 -0.000000068 0.000037065 -0.000003753 6 1 -0.000000147 -0.000027278 -0.000017159 7 1 0.000007974 0.000019693 0.000011222 8 6 -0.000018867 0.000009384 0.000033099 9 1 0.000014998 -0.000021129 -0.000005761 10 1 -0.000004255 0.000019250 -0.000016308 11 6 0.000018147 0.000025696 -0.000016106 12 6 -0.000021436 0.000041233 -0.000034027 13 8 0.000001006 -0.000017538 -0.000042612 14 8 0.000022757 -0.000087460 0.000020583 15 8 -0.000018667 0.000022054 0.000004442 16 6 0.000028995 -0.000009098 -0.000015676 17 1 -0.000009874 -0.000010170 0.000027865 18 6 -0.000010933 0.000061600 0.000046117 19 1 0.000000674 -0.000025946 -0.000006695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087460 RMS 0.000024255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092355 RMS 0.000012386 Search for a saddle point. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02771 0.00042 0.00366 0.00576 0.01031 Eigenvalues --- 0.01062 0.01210 0.01609 0.01657 0.01974 Eigenvalues --- 0.02010 0.02085 0.02483 0.03113 0.03175 Eigenvalues --- 0.03334 0.03392 0.03612 0.04339 0.07023 Eigenvalues --- 0.07342 0.09474 0.09648 0.10157 0.10514 Eigenvalues --- 0.11548 0.13096 0.14077 0.14125 0.15537 Eigenvalues --- 0.18902 0.19419 0.21895 0.24649 0.26272 Eigenvalues --- 0.28043 0.29087 0.29923 0.30688 0.31022 Eigenvalues --- 0.32290 0.34111 0.34357 0.38810 0.40158 Eigenvalues --- 0.40771 0.43985 0.45212 0.55885 0.64304 Eigenvalues --- 0.67294 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R11 R9 1 -0.39504 -0.38174 -0.28380 -0.26527 -0.18965 R15 D5 D18 D9 D68 1 -0.18216 0.17560 -0.17074 0.16783 0.15703 RFO step: Lambda0=1.189134799D-09 Lambda=-2.12337888D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114976 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 R2 2.63871 0.00000 0.00000 -0.00001 -0.00001 2.63870 R3 2.58500 0.00004 0.00000 0.00005 0.00005 2.58505 R4 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 R5 2.58509 0.00000 0.00000 -0.00001 -0.00001 2.58508 R6 2.02414 0.00002 0.00000 0.00003 0.00003 2.02417 R7 2.02763 0.00002 0.00000 0.00003 0.00003 2.02766 R8 4.21032 0.00000 0.00000 0.00008 0.00008 4.21040 R9 4.70153 0.00000 0.00000 -0.00110 -0.00110 4.70043 R10 4.58990 0.00001 0.00000 0.00019 0.00019 4.59008 R11 5.05633 0.00000 0.00000 -0.00016 -0.00016 5.05617 R12 2.02760 0.00002 0.00000 0.00005 0.00005 2.02766 R13 2.02413 0.00002 0.00000 0.00004 0.00004 2.02417 R14 4.21035 0.00001 0.00000 -0.00021 -0.00021 4.21015 R15 4.70008 0.00000 0.00000 0.00050 0.00050 4.70057 R16 5.05616 0.00000 0.00000 -0.00026 -0.00026 5.05590 R17 4.59025 0.00000 0.00000 -0.00028 -0.00027 4.58997 R18 2.63734 -0.00002 0.00000 -0.00006 -0.00006 2.63728 R19 2.24857 -0.00003 0.00000 -0.00002 -0.00002 2.24855 R20 2.80983 0.00002 0.00000 0.00005 0.00005 2.80988 R21 2.63723 0.00000 0.00000 0.00004 0.00004 2.63727 R22 2.24865 -0.00009 0.00000 -0.00010 -0.00010 2.24855 R23 2.80973 0.00003 0.00000 0.00014 0.00014 2.80987 R24 2.01057 0.00001 0.00000 0.00001 0.00001 2.01058 R25 2.59997 0.00001 0.00000 0.00007 0.00006 2.60003 R26 2.01065 -0.00002 0.00000 -0.00005 -0.00005 2.01061 A1 2.06415 0.00001 0.00000 -0.00001 -0.00001 2.06415 A2 2.07722 0.00000 0.00000 -0.00002 -0.00002 2.07720 A3 2.12184 -0.00001 0.00000 0.00000 0.00000 2.12185 A4 2.06408 0.00001 0.00000 0.00006 0.00006 2.06414 A5 2.12189 -0.00001 0.00000 -0.00005 -0.00005 2.12184 A6 2.07724 -0.00001 0.00000 -0.00005 -0.00005 2.07719 A7 2.10511 -0.00002 0.00000 -0.00013 -0.00013 2.10498 A8 2.10798 0.00000 0.00000 -0.00003 -0.00003 2.10795 A9 1.73173 0.00000 0.00000 0.00022 0.00022 1.73195 A10 1.62378 0.00000 0.00000 0.00082 0.00082 1.62459 A11 2.00286 0.00001 0.00000 0.00010 0.00010 2.00296 A12 1.94553 0.00000 0.00000 -0.00005 -0.00005 1.94548 A13 1.48436 0.00000 0.00000 -0.00070 -0.00070 1.48366 A14 2.10786 0.00001 0.00000 0.00009 0.00009 2.10795 A15 2.10499 0.00000 0.00000 -0.00003 -0.00003 2.10496 A16 1.73207 0.00001 0.00000 -0.00012 -0.00012 1.73195 A17 1.62528 0.00000 0.00000 -0.00086 -0.00086 1.62442 A18 2.00294 0.00000 0.00000 0.00003 0.00003 2.00297 A19 1.48323 -0.00001 0.00000 0.00055 0.00055 1.48378 A20 1.94542 0.00000 0.00000 0.00017 0.00017 1.94559 A21 2.13795 -0.00002 0.00000 -0.00002 -0.00002 2.13792 A22 1.85826 0.00003 0.00000 0.00004 0.00004 1.85830 A23 2.28672 0.00000 0.00000 -0.00002 -0.00002 2.28670 A24 2.13801 -0.00002 0.00000 -0.00008 -0.00008 2.13793 A25 1.85817 0.00003 0.00000 0.00011 0.00011 1.85828 A26 2.28675 -0.00001 0.00000 -0.00003 -0.00003 2.28672 A27 1.92705 -0.00003 0.00000 -0.00004 -0.00004 1.92701 A28 1.63304 0.00001 0.00000 -0.00042 -0.00042 1.63261 A29 1.90325 0.00000 0.00000 -0.00032 -0.00032 1.90293 A30 0.71700 0.00001 0.00000 0.00007 0.00007 0.71706 A31 1.51550 0.00000 0.00000 -0.00105 -0.00105 1.51445 A32 1.31866 0.00000 0.00000 0.00089 0.00089 1.31955 A33 2.30435 0.00000 0.00000 -0.00022 -0.00022 2.30413 A34 1.29410 0.00000 0.00000 0.00010 0.00010 1.29420 A35 2.02133 0.00000 0.00000 0.00070 0.00070 2.02203 A36 1.71376 -0.00001 0.00000 -0.00106 -0.00106 1.71270 A37 2.09604 0.00001 0.00000 0.00016 0.00016 2.09620 A38 1.88391 -0.00001 0.00000 0.00004 0.00004 1.88396 A39 2.20627 -0.00001 0.00000 -0.00005 -0.00005 2.20622 A40 1.63219 0.00001 0.00000 0.00058 0.00058 1.63277 A41 1.90264 0.00000 0.00000 0.00029 0.00029 1.90294 A42 0.71698 0.00001 0.00000 0.00005 0.00005 0.71703 A43 1.29416 0.00000 0.00000 0.00008 0.00008 1.29424 A44 1.71196 -0.00001 0.00000 0.00096 0.00096 1.71291 A45 2.02260 0.00001 0.00000 -0.00086 -0.00086 2.02174 A46 1.51358 0.00001 0.00000 0.00117 0.00117 1.51474 A47 2.30382 0.00000 0.00000 0.00027 0.00027 2.30409 A48 1.32034 0.00000 0.00000 -0.00110 -0.00110 1.31924 A49 1.88413 -0.00002 0.00000 -0.00012 -0.00012 1.88401 A50 2.09600 0.00003 0.00000 0.00015 0.00015 2.09615 A51 2.20632 0.00000 0.00000 -0.00007 -0.00007 2.20625 D1 -0.00032 0.00000 0.00000 0.00035 0.00035 0.00003 D2 -2.92632 0.00000 0.00000 0.00055 0.00055 -2.92577 D3 2.92572 0.00000 0.00000 0.00021 0.00021 2.92594 D4 -0.00028 0.00000 0.00000 0.00041 0.00041 0.00013 D5 -2.80574 -0.00001 0.00000 0.00025 0.00025 -2.80549 D6 -0.07000 0.00000 0.00000 0.00013 0.00013 -0.06987 D7 1.86284 0.00000 0.00000 0.00008 0.00008 1.86292 D8 1.43170 0.00000 0.00000 -0.00021 -0.00021 1.43150 D9 0.55297 0.00000 0.00000 0.00038 0.00038 0.55335 D10 -2.99447 0.00001 0.00000 0.00026 0.00026 -2.99421 D11 -1.06163 0.00000 0.00000 0.00021 0.00021 -1.06142 D12 -1.49276 0.00001 0.00000 -0.00007 -0.00007 -1.49284 D13 2.99410 0.00000 0.00000 0.00007 0.00007 2.99417 D14 -0.55378 0.00000 0.00000 0.00034 0.00034 -0.55344 D15 1.06121 0.00000 0.00000 0.00019 0.00019 1.06141 D16 1.49282 0.00000 0.00000 -0.00006 -0.00006 1.49276 D17 0.06968 0.00000 0.00000 0.00026 0.00026 0.06994 D18 2.80499 0.00001 0.00000 0.00053 0.00053 2.80551 D19 -1.86321 0.00000 0.00000 0.00038 0.00038 -1.86283 D20 -1.43160 0.00000 0.00000 0.00012 0.00012 -1.43148 D21 2.83328 -0.00002 0.00000 -0.00170 -0.00170 2.83158 D22 0.90724 0.00000 0.00000 -0.00185 -0.00185 0.90539 D23 -2.83026 0.00000 0.00000 -0.00169 -0.00169 -2.83195 D24 -0.90401 -0.00001 0.00000 -0.00187 -0.00187 -0.90588 D25 -3.01191 -0.00001 0.00000 -0.00001 -0.00001 -3.01191 D26 0.15161 0.00000 0.00000 0.00008 0.00008 0.15169 D27 1.85297 -0.00001 0.00000 -0.00105 -0.00105 1.85192 D28 2.23773 0.00000 0.00000 -0.00120 -0.00120 2.23653 D29 1.54432 -0.00001 0.00000 -0.00169 -0.00169 1.54263 D30 -2.80129 -0.00001 0.00000 -0.00085 -0.00085 -2.80214 D31 -0.09026 0.00000 0.00000 -0.00056 -0.00056 -0.09082 D32 -1.26411 0.00000 0.00000 -0.00095 -0.00095 -1.26506 D33 -0.87935 0.00001 0.00000 -0.00110 -0.00110 -0.88045 D34 -1.57277 0.00000 0.00000 -0.00159 -0.00159 -1.57436 D35 0.36481 0.00000 0.00000 -0.00075 -0.00075 0.36406 D36 3.07584 0.00000 0.00000 -0.00046 -0.00046 3.07538 D37 3.01156 0.00000 0.00000 0.00046 0.00046 3.01202 D38 -0.15202 0.00000 0.00000 0.00038 0.00038 -0.15164 D39 -1.85090 0.00000 0.00000 -0.00124 -0.00124 -1.85214 D40 -1.54117 0.00000 0.00000 -0.00183 -0.00183 -1.54300 D41 -2.23531 -0.00001 0.00000 -0.00146 -0.00146 -2.23676 D42 0.09141 0.00000 0.00000 -0.00073 -0.00073 0.09068 D43 2.80293 -0.00001 0.00000 -0.00085 -0.00085 2.80208 D44 1.26612 0.00000 0.00000 -0.00134 -0.00134 1.26478 D45 1.57585 0.00000 0.00000 -0.00192 -0.00192 1.57393 D46 0.88171 0.00000 0.00000 -0.00155 -0.00155 0.88016 D47 -3.07476 0.00000 0.00000 -0.00083 -0.00083 -3.07558 D48 -0.36323 0.00000 0.00000 -0.00095 -0.00095 -0.36418 D49 -0.00180 0.00000 0.00000 0.00209 0.00209 0.00029 D50 -0.42908 0.00000 0.00000 0.00173 0.00173 -0.42735 D51 0.02979 0.00000 0.00000 0.00307 0.00307 0.03286 D52 -1.75345 0.00000 0.00000 0.00137 0.00137 -1.75208 D53 1.85296 -0.00001 0.00000 0.00143 0.00143 1.85439 D54 -0.03512 0.00000 0.00000 0.00309 0.00309 -0.03203 D55 -0.46240 0.00000 0.00000 0.00273 0.00273 -0.45967 D56 -0.00353 0.00000 0.00000 0.00407 0.00407 0.00054 D57 -1.78677 0.00001 0.00000 0.00237 0.00237 -1.78440 D58 1.81964 0.00000 0.00000 0.00243 0.00243 1.82207 D59 0.42612 0.00000 0.00000 0.00171 0.00171 0.42784 D60 -0.00116 0.00000 0.00000 0.00135 0.00135 0.00020 D61 0.45771 0.00000 0.00000 0.00270 0.00270 0.46041 D62 -1.32553 0.00000 0.00000 0.00099 0.00099 -1.32453 D63 2.28088 0.00000 0.00000 0.00105 0.00105 2.28194 D64 1.75095 0.00000 0.00000 0.00150 0.00150 1.75245 D65 1.32367 0.00000 0.00000 0.00114 0.00114 1.32481 D66 1.78254 0.00000 0.00000 0.00249 0.00249 1.78503 D67 -0.00070 0.00000 0.00000 0.00078 0.00078 0.00009 D68 -2.67747 0.00000 0.00000 0.00084 0.00084 -2.67663 D69 -1.85596 0.00001 0.00000 0.00188 0.00188 -1.85408 D70 -2.28324 0.00001 0.00000 0.00152 0.00152 -2.28172 D71 -1.82438 0.00001 0.00000 0.00287 0.00287 -1.82151 D72 2.67557 0.00001 0.00000 0.00116 0.00116 2.67673 D73 -0.00120 0.00001 0.00000 0.00122 0.00122 0.00002 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004149 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-1.055543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310032 2.659321 0.642159 2 1 0 -0.442186 3.043063 1.636190 3 6 0 0.149269 1.348941 0.494815 4 1 0 0.351596 0.778322 1.381537 5 6 0 -0.352511 3.526514 -0.414942 6 1 0 -0.532045 3.167453 -1.408017 7 1 0 -0.578358 4.564654 -0.264725 8 6 0 0.578122 0.871902 -0.713427 9 1 0 1.052515 -0.087642 -0.787823 10 1 0 0.146877 1.231121 -1.625752 11 6 0 2.330600 1.975887 -2.528335 12 6 0 1.576403 4.126846 -2.286946 13 8 0 1.790371 3.081583 -3.186552 14 8 0 1.243669 5.214074 -2.637713 15 8 0 2.717137 1.012095 -3.109296 16 6 0 2.267631 2.278739 -1.073941 17 1 0 2.884634 1.745475 -0.390614 18 6 0 1.814975 3.569922 -0.929063 19 1 0 2.016475 4.221900 -0.112761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073695 0.000000 3 C 1.396339 2.126642 0.000000 4 H 2.126637 2.413294 1.073694 0.000000 5 C 1.367951 2.109244 2.412729 3.357925 0.000000 6 H 2.123843 3.048072 2.718813 3.777615 1.071146 7 H 2.127142 2.438701 3.383364 4.232174 1.072990 8 C 2.412736 3.357926 1.367966 2.109252 2.828804 9 H 3.383369 4.232173 2.127154 2.438709 3.895544 10 H 2.718812 3.777617 2.123839 3.048068 2.642778 11 C 4.182350 5.115709 3.780305 4.542875 3.750995 12 C 3.780466 4.543158 4.182303 5.115714 2.754180 13 O 4.387371 5.314568 4.387223 5.314369 3.531533 14 O 4.438277 5.081500 5.094084 6.051946 3.215021 15 O 5.094164 6.051924 4.438133 5.081142 4.796309 16 C 3.119966 3.907955 2.795170 3.457139 2.975965 17 H 3.479601 4.106020 2.902317 3.239164 3.694834 18 C 2.795279 3.457294 3.120058 3.908117 2.228049 19 H 2.902445 3.239367 3.479870 4.106455 2.487362 6 7 8 9 10 6 H 0.000000 7 H 1.805943 0.000000 8 C 2.642817 3.895535 0.000000 9 H 3.673026 4.957543 1.072990 0.000000 10 H 2.063426 3.672983 1.071143 1.805946 0.000000 11 C 3.296921 4.504185 2.753880 2.986810 2.477495 12 C 2.477600 2.987314 3.750625 4.503747 3.296353 13 O 2.926462 4.043198 3.531088 4.042564 2.925984 14 O 2.975562 3.061470 4.795861 5.618436 4.253343 15 O 4.254069 5.618945 3.214844 3.060983 2.975754 16 C 2.956283 3.738970 2.227913 2.675468 2.428909 17 H 3.838076 4.467206 2.487435 2.621975 3.047202 18 C 2.428967 2.675609 2.975838 3.738859 2.955997 19 H 3.047048 2.621780 3.694881 4.467335 3.837877 11 12 13 14 15 11 C 0.000000 12 C 2.292097 0.000000 13 O 1.395587 1.395581 0.000000 14 O 3.417490 1.189879 2.268837 0.000000 15 O 1.189882 3.417485 2.268842 4.477736 0.000000 16 C 1.486926 2.316178 2.309863 3.479953 2.439080 17 H 2.220337 3.313378 3.286316 4.446729 2.820839 18 C 2.316136 1.486919 2.309835 2.439079 3.479911 19 H 3.313344 2.220311 3.286281 2.820819 4.446684 16 17 18 19 16 C 0.000000 17 H 1.063954 0.000000 18 C 1.375878 2.182362 0.000000 19 H 2.182389 2.638860 1.063968 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486735 -0.697865 -0.044890 2 1 0 3.257330 -1.206104 0.503470 3 6 0 2.486470 0.698474 -0.045130 4 1 0 3.256889 1.207190 0.503032 5 6 0 1.414671 -1.414381 -0.501588 6 1 0 0.799250 -1.031941 -1.290480 7 1 0 1.370708 -2.478739 -0.373069 8 6 0 1.414055 1.414423 -0.501937 9 1 0 1.369681 2.478804 -0.373751 10 1 0 0.798739 1.031485 -1.290665 11 6 0 -1.265342 1.145948 0.074783 12 6 0 -1.265152 -1.146149 0.074695 13 8 0 -1.821310 -0.000128 -0.495368 14 8 0 -1.673824 -2.238998 -0.158718 15 8 0 -1.674271 2.238738 -0.158468 16 6 0 -0.134860 0.687918 0.925176 17 1 0 0.245963 1.319405 1.692116 18 6 0 -0.134805 -0.687960 0.925169 19 1 0 0.246051 -1.319455 1.692104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534699 1.1353564 0.7349500 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5770345237 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) 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=23107202. SCF Done: E(RHF) = -529.119822657 A.U. after 10 cycles Convg = 0.4432D-08 -V/T = 2.0022 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 -0.000008939 -0.000006456 0.000011011 2 1 -0.000000856 0.000001146 -0.000001649 3 6 0.000005180 0.000000199 0.000009842 4 1 0.000000580 -0.000002200 -0.000001364 5 6 -0.000001738 0.000009862 -0.000006902 6 1 -0.000000173 -0.000004006 -0.000005063 7 1 0.000001637 0.000003426 0.000001035 8 6 -0.000003028 -0.000007986 0.000005035 9 1 0.000001940 -0.000002438 0.000000339 10 1 -0.000002608 0.000005429 -0.000008194 11 6 0.000006266 0.000008274 0.000003674 12 6 0.000000576 -0.000021853 0.000011046 13 8 0.000000947 -0.000006417 0.000004184 14 8 0.000000051 0.000008724 -0.000002964 15 8 -0.000001283 -0.000002668 -0.000002101 16 6 -0.000007968 0.000019174 -0.000024743 17 1 0.000004651 -0.000005727 0.000003607 18 6 0.000003080 0.000007398 0.000003815 19 1 0.000001685 -0.000003880 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024743 RMS 0.000007110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012895 RMS 0.000002759 Search for a saddle point. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02897 0.00061 0.00242 0.00538 0.01028 Eigenvalues --- 0.01067 0.01217 0.01601 0.01698 0.01961 Eigenvalues --- 0.02071 0.02094 0.02492 0.03133 0.03186 Eigenvalues --- 0.03359 0.03431 0.03630 0.04330 0.07064 Eigenvalues --- 0.07382 0.09609 0.09655 0.10176 0.10555 Eigenvalues --- 0.11571 0.13122 0.14075 0.14136 0.15582 Eigenvalues --- 0.18902 0.19511 0.21965 0.24684 0.26385 Eigenvalues --- 0.28047 0.29147 0.29988 0.30758 0.31024 Eigenvalues --- 0.32285 0.34123 0.34368 0.38880 0.40173 Eigenvalues --- 0.40774 0.44034 0.45366 0.55876 0.64312 Eigenvalues --- 0.67484 Eigenvectors required to have negative eigenvalues: R8 R14 R11 R16 R9 1 -0.41004 -0.36669 -0.28421 -0.26721 -0.19871 R15 D5 D9 D18 D68 1 -0.18651 0.17438 0.17264 -0.16357 0.15951 RFO step: Lambda0=4.017085432D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012424 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 R2 2.63870 0.00000 0.00000 0.00000 0.00000 2.63870 R3 2.58505 0.00001 0.00000 0.00005 0.00005 2.58511 R4 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 R5 2.58508 0.00001 0.00000 0.00003 0.00003 2.58511 R6 2.02417 0.00000 0.00000 0.00002 0.00002 2.02419 R7 2.02766 0.00000 0.00000 0.00001 0.00001 2.02767 R8 4.21040 0.00000 0.00000 -0.00006 -0.00006 4.21034 R9 4.70043 0.00000 0.00000 0.00016 0.00016 4.70059 R10 4.59008 0.00000 0.00000 -0.00007 -0.00007 4.59002 R11 5.05617 0.00000 0.00000 -0.00005 -0.00005 5.05611 R12 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 R13 2.02417 0.00001 0.00000 0.00003 0.00003 2.02419 R14 4.21015 0.00000 0.00000 0.00001 0.00001 4.21016 R15 4.70057 0.00000 0.00000 -0.00004 -0.00004 4.70053 R16 5.05590 0.00000 0.00000 0.00000 0.00000 5.05590 R17 4.58997 0.00000 0.00000 -0.00002 -0.00002 4.58995 R18 2.63728 -0.00001 0.00000 -0.00003 -0.00003 2.63725 R19 2.24855 0.00000 0.00000 0.00001 0.00001 2.24856 R20 2.80988 -0.00001 0.00000 -0.00004 -0.00004 2.80985 R21 2.63727 0.00000 0.00000 0.00001 0.00001 2.63727 R22 2.24855 0.00001 0.00000 0.00001 0.00001 2.24855 R23 2.80987 -0.00001 0.00000 -0.00003 -0.00003 2.80984 R24 2.01058 0.00001 0.00000 0.00003 0.00003 2.01061 R25 2.60003 -0.00001 0.00000 0.00001 0.00001 2.60004 R26 2.01061 0.00000 0.00000 -0.00001 -0.00001 2.01060 A1 2.06415 0.00000 0.00000 0.00003 0.00003 2.06418 A2 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07718 A3 2.12185 0.00000 0.00000 -0.00002 -0.00002 2.12182 A4 2.06414 0.00000 0.00000 0.00004 0.00004 2.06418 A5 2.12184 0.00000 0.00000 -0.00002 -0.00002 2.12182 A6 2.07719 0.00000 0.00000 -0.00001 -0.00001 2.07718 A7 2.10498 0.00000 0.00000 -0.00003 -0.00003 2.10496 A8 2.10795 0.00000 0.00000 -0.00001 -0.00001 2.10795 A9 1.73195 0.00000 0.00000 0.00003 0.00003 1.73198 A10 1.62459 0.00000 0.00000 -0.00004 -0.00004 1.62455 A11 2.00296 0.00000 0.00000 0.00002 0.00002 2.00299 A12 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A13 1.48366 0.00000 0.00000 0.00007 0.00007 1.48373 A14 2.10795 0.00000 0.00000 0.00000 0.00000 2.10796 A15 2.10496 0.00000 0.00000 -0.00002 -0.00002 2.10494 A16 1.73195 0.00000 0.00000 0.00004 0.00004 1.73199 A17 1.62442 0.00000 0.00000 0.00012 0.00012 1.62454 A18 2.00297 0.00000 0.00000 0.00001 0.00001 2.00298 A19 1.48378 0.00000 0.00000 -0.00007 -0.00007 1.48372 A20 1.94559 0.00000 0.00000 -0.00003 -0.00003 1.94555 A21 2.13792 0.00000 0.00000 0.00000 0.00000 2.13792 A22 1.85830 0.00000 0.00000 -0.00001 -0.00001 1.85829 A23 2.28670 0.00000 0.00000 0.00001 0.00001 2.28671 A24 2.13793 0.00000 0.00000 -0.00001 -0.00001 2.13792 A25 1.85828 0.00000 0.00000 0.00001 0.00001 1.85829 A26 2.28672 0.00000 0.00000 0.00000 0.00000 2.28672 A27 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A28 1.63261 0.00000 0.00000 0.00006 0.00006 1.63267 A29 1.90293 0.00000 0.00000 0.00002 0.00002 1.90295 A30 0.71706 0.00000 0.00000 0.00001 0.00001 0.71707 A31 1.51445 0.00000 0.00000 0.00011 0.00011 1.51456 A32 1.31955 0.00000 0.00000 -0.00009 -0.00009 1.31947 A33 2.30413 0.00000 0.00000 0.00002 0.00002 2.30415 A34 1.29420 0.00000 0.00000 0.00001 0.00001 1.29421 A35 2.02203 0.00000 0.00000 -0.00005 -0.00005 2.02197 A36 1.71270 0.00000 0.00000 0.00009 0.00009 1.71279 A37 2.09620 0.00000 0.00000 -0.00004 -0.00004 2.09615 A38 1.88396 0.00000 0.00000 0.00002 0.00002 1.88398 A39 2.20622 0.00000 0.00000 0.00000 0.00000 2.20621 A40 1.63277 0.00000 0.00000 -0.00009 -0.00009 1.63269 A41 1.90294 0.00000 0.00000 -0.00003 -0.00003 1.90290 A42 0.71703 0.00000 0.00000 0.00002 0.00002 0.71705 A43 1.29424 0.00000 0.00000 -0.00004 -0.00004 1.29420 A44 1.71291 0.00000 0.00000 -0.00013 -0.00013 1.71278 A45 2.02174 0.00000 0.00000 0.00016 0.00016 2.02190 A46 1.51474 0.00000 0.00000 -0.00014 -0.00014 1.51461 A47 2.30409 0.00000 0.00000 -0.00002 -0.00002 2.30407 A48 1.31924 0.00000 0.00000 0.00017 0.00017 1.31941 A49 1.88401 0.00000 0.00000 -0.00003 -0.00003 1.88398 A50 2.09615 0.00000 0.00000 0.00004 0.00004 2.09619 A51 2.20625 0.00000 0.00000 -0.00002 -0.00002 2.20623 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.92577 0.00000 0.00000 -0.00010 -0.00010 -2.92587 D3 2.92594 0.00000 0.00000 -0.00007 -0.00007 2.92586 D4 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D5 -2.80549 0.00000 0.00000 0.00001 0.00001 -2.80548 D6 -0.06987 0.00000 0.00000 -0.00001 -0.00001 -0.06988 D7 1.86292 0.00000 0.00000 0.00001 0.00001 1.86293 D8 1.43150 0.00000 0.00000 0.00005 0.00005 1.43155 D9 0.55335 0.00000 0.00000 0.00005 0.00005 0.55340 D10 -2.99421 0.00000 0.00000 0.00003 0.00003 -2.99418 D11 -1.06142 0.00000 0.00000 0.00005 0.00005 -1.06137 D12 -1.49284 0.00000 0.00000 0.00008 0.00008 -1.49275 D13 2.99417 0.00000 0.00000 0.00004 0.00004 2.99421 D14 -0.55344 0.00000 0.00000 0.00002 0.00002 -0.55342 D15 1.06141 0.00000 0.00000 0.00002 0.00002 1.06142 D16 1.49276 0.00000 0.00000 0.00005 0.00005 1.49281 D17 0.06994 0.00000 0.00000 -0.00003 -0.00003 0.06991 D18 2.80551 0.00000 0.00000 -0.00006 -0.00006 2.80546 D19 -1.86283 0.00000 0.00000 -0.00006 -0.00006 -1.86288 D20 -1.43148 0.00000 0.00000 -0.00002 -0.00002 -1.43150 D21 2.83158 0.00000 0.00000 0.00014 0.00014 2.83172 D22 0.90539 0.00000 0.00000 0.00022 0.00022 0.90560 D23 -2.83195 -0.00001 0.00000 0.00015 0.00015 -2.83180 D24 -0.90588 0.00000 0.00000 0.00021 0.00021 -0.90567 D25 -3.01191 0.00000 0.00000 0.00006 0.00006 -3.01185 D26 0.15169 0.00000 0.00000 0.00010 0.00010 0.15179 D27 1.85192 0.00000 0.00000 0.00002 0.00002 1.85194 D28 2.23653 0.00000 0.00000 0.00004 0.00004 2.23657 D29 1.54263 0.00000 0.00000 0.00006 0.00006 1.54269 D30 -2.80214 0.00000 0.00000 0.00001 0.00001 -2.80212 D31 -0.09082 0.00000 0.00000 -0.00003 -0.00003 -0.09085 D32 -1.26506 0.00000 0.00000 0.00007 0.00007 -1.26500 D33 -0.88045 0.00000 0.00000 0.00008 0.00008 -0.88037 D34 -1.57436 0.00000 0.00000 0.00011 0.00011 -1.57425 D35 0.36406 0.00000 0.00000 0.00006 0.00006 0.36412 D36 3.07538 0.00000 0.00000 0.00001 0.00001 3.07540 D37 3.01202 0.00000 0.00000 -0.00018 -0.00018 3.01184 D38 -0.15164 0.00000 0.00000 -0.00013 -0.00013 -0.15177 D39 -1.85214 0.00000 0.00000 0.00018 0.00018 -1.85196 D40 -1.54300 0.00000 0.00000 0.00025 0.00025 -1.54274 D41 -2.23676 0.00000 0.00000 0.00019 0.00019 -2.23658 D42 0.09068 0.00000 0.00000 0.00011 0.00011 0.09078 D43 2.80208 0.00000 0.00000 0.00008 0.00008 2.80216 D44 1.26478 0.00000 0.00000 0.00024 0.00024 1.26502 D45 1.57393 0.00000 0.00000 0.00031 0.00031 1.57424 D46 0.88016 0.00000 0.00000 0.00025 0.00025 0.88040 D47 -3.07558 0.00000 0.00000 0.00017 0.00017 -3.07542 D48 -0.36418 0.00000 0.00000 0.00014 0.00014 -0.36404 D49 0.00029 0.00000 0.00000 -0.00025 -0.00025 0.00003 D50 -0.42735 0.00000 0.00000 -0.00021 -0.00021 -0.42757 D51 0.03286 0.00000 0.00000 -0.00037 -0.00037 0.03249 D52 -1.75208 0.00000 0.00000 -0.00013 -0.00013 -1.75221 D53 1.85439 0.00000 0.00000 -0.00013 -0.00013 1.85426 D54 -0.03203 0.00000 0.00000 -0.00035 -0.00035 -0.03238 D55 -0.45967 0.00000 0.00000 -0.00031 -0.00031 -0.45999 D56 0.00054 0.00000 0.00000 -0.00047 -0.00047 0.00007 D57 -1.78440 0.00000 0.00000 -0.00023 -0.00023 -1.78463 D58 1.82207 0.00000 0.00000 -0.00023 -0.00023 1.82184 D59 0.42784 0.00000 0.00000 -0.00021 -0.00021 0.42763 D60 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00003 D61 0.46041 0.00000 0.00000 -0.00032 -0.00032 0.46009 D62 -1.32453 0.00000 0.00000 -0.00009 -0.00009 -1.32462 D63 2.28194 0.00000 0.00000 -0.00008 -0.00008 2.28186 D64 1.75245 0.00000 0.00000 -0.00017 -0.00017 1.75229 D65 1.32481 0.00000 0.00000 -0.00013 -0.00013 1.32469 D66 1.78503 0.00000 0.00000 -0.00028 -0.00028 1.78474 D67 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D68 -2.67663 0.00000 0.00000 -0.00004 -0.00004 -2.67667 D69 -1.85408 0.00000 0.00000 -0.00022 -0.00022 -1.85431 D70 -2.28172 0.00000 0.00000 -0.00018 -0.00018 -2.28191 D71 -1.82151 0.00000 0.00000 -0.00034 -0.00034 -1.82185 D72 2.67673 0.00000 0.00000 -0.00010 -0.00010 2.67663 D73 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.218104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,5) 1.368 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0737 -DE/DX = 0.0 ! ! R5 R(3,8) 1.368 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0711 -DE/DX = 0.0 ! ! R7 R(5,7) 1.073 -DE/DX = 0.0 ! ! R8 R(5,18) 2.228 -DE/DX = 0.0 ! ! R9 R(5,19) 2.4874 -DE/DX = 0.0 ! ! R10 R(6,18) 2.429 -DE/DX = 0.0 ! ! R11 R(7,18) 2.6756 -DE/DX = 0.0 ! ! R12 R(8,9) 1.073 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0711 -DE/DX = 0.0 ! ! R14 R(8,16) 2.2279 -DE/DX = 0.0 ! ! R15 R(8,17) 2.4874 -DE/DX = 0.0 ! ! R16 R(9,16) 2.6755 -DE/DX = 0.0 ! ! R17 R(10,16) 2.4289 -DE/DX = 0.0 ! ! R18 R(11,13) 1.3956 -DE/DX = 0.0 ! ! R19 R(11,15) 1.1899 -DE/DX = 0.0 ! ! R20 R(11,16) 1.4869 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3956 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1899 -DE/DX = 0.0 ! ! R23 R(12,18) 1.4869 -DE/DX = 0.0 ! ! R24 R(16,17) 1.064 -DE/DX = 0.0 ! ! R25 R(16,18) 1.3759 -DE/DX = 0.0 ! ! R26 R(18,19) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2669 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0147 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5728 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2666 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.5723 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.0143 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.6066 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7769 -DE/DX = 0.0 ! ! A9 A(1,5,18) 99.2334 -DE/DX = 0.0 ! ! A10 A(1,5,19) 93.0824 -DE/DX = 0.0 ! ! A11 A(6,5,7) 114.7614 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.4679 -DE/DX = 0.0 ! ! A13 A(7,5,19) 85.0073 -DE/DX = 0.0 ! ! A14 A(3,8,9) 120.7768 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.6052 -DE/DX = 0.0 ! ! A16 A(3,8,16) 99.2334 -DE/DX = 0.0 ! ! A17 A(3,8,17) 93.0726 -DE/DX = 0.0 ! ! A18 A(9,8,10) 114.7619 -DE/DX = 0.0 ! ! A19 A(9,8,17) 85.0145 -DE/DX = 0.0 ! ! A20 A(10,8,17) 111.474 -DE/DX = 0.0 ! ! A21 A(13,11,15) 122.4939 -DE/DX = 0.0 ! ! A22 A(13,11,16) 106.4729 -DE/DX = 0.0 ! ! A23 A(15,11,16) 131.0184 -DE/DX = 0.0 ! ! A24 A(13,12,14) 122.4941 -DE/DX = 0.0 ! ! A25 A(13,12,18) 106.4717 -DE/DX = 0.0 ! ! A26 A(14,12,18) 131.0193 -DE/DX = 0.0 ! ! A27 A(11,13,12) 110.4094 -DE/DX = 0.0 ! ! A28 A(8,16,11) 93.5419 -DE/DX = 0.0 ! ! A29 A(8,16,18) 109.0299 -DE/DX = 0.0 ! ! A30 A(9,16,10) 41.0848 -DE/DX = 0.0 ! ! A31 A(9,16,11) 86.7719 -DE/DX = 0.0 ! ! A32 A(9,16,17) 75.6047 -DE/DX = 0.0 ! ! A33 A(9,16,18) 132.0168 -DE/DX = 0.0 ! ! A34 A(10,16,11) 74.152 -DE/DX = 0.0 ! ! A35 A(10,16,17) 115.8536 -DE/DX = 0.0 ! ! A36 A(10,16,18) 98.1305 -DE/DX = 0.0 ! ! A37 A(11,16,17) 120.1031 -DE/DX = 0.0 ! ! A38 A(11,16,18) 107.9427 -DE/DX = 0.0 ! ! A39 A(17,16,18) 126.407 -DE/DX = 0.0 ! ! A40 A(5,18,12) 93.5509 -DE/DX = 0.0 ! ! A41 A(5,18,16) 109.0302 -DE/DX = 0.0 ! ! A42 A(6,18,7) 41.0828 -DE/DX = 0.0 ! ! A43 A(6,18,12) 74.1544 -DE/DX = 0.0 ! ! A44 A(6,18,16) 98.1425 -DE/DX = 0.0 ! ! A45 A(6,18,19) 115.8372 -DE/DX = 0.0 ! ! A46 A(7,18,12) 86.7885 -DE/DX = 0.0 ! ! A47 A(7,18,16) 132.0148 -DE/DX = 0.0 ! ! A48 A(7,18,19) 75.587 -DE/DX = 0.0 ! ! A49 A(12,18,16) 107.9459 -DE/DX = 0.0 ! ! A50 A(12,18,19) 120.1003 -DE/DX = 0.0 ! ! A51 A(16,18,19) 126.4086 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0018 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -167.6342 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 167.6437 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0077 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -160.743 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -4.0034 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) 106.7373 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) 82.0188 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 31.7048 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -171.5555 -DE/DX = 0.0 ! ! D11 D(3,1,5,18) -60.8149 -DE/DX = 0.0 ! ! D12 D(3,1,5,19) -85.5333 -DE/DX = 0.0 ! ! D13 D(1,3,8,9) 171.5534 -DE/DX = 0.0 ! ! D14 D(1,3,8,10) -31.7097 -DE/DX = 0.0 ! ! D15 D(1,3,8,16) 60.8141 -DE/DX = 0.0 ! ! D16 D(1,3,8,17) 85.5286 -DE/DX = 0.0 ! ! D17 D(4,3,8,9) 4.0072 -DE/DX = 0.0 ! ! D18 D(4,3,8,10) 160.7441 -DE/DX = 0.0 ! ! D19 D(4,3,8,16) -106.7321 -DE/DX = 0.0 ! ! D20 D(4,3,8,17) -82.0175 -DE/DX = 0.0 ! ! D21 D(1,5,18,12) 162.2376 -DE/DX = 0.0 ! ! D22 D(1,5,18,16) 51.8749 -DE/DX = 0.0 ! ! D23 D(3,8,16,11) -162.2588 -DE/DX = 0.0 ! ! D24 D(3,8,16,18) -51.9031 -DE/DX = 0.0 ! ! D25 D(15,11,13,12) -172.57 -DE/DX = 0.0 ! ! D26 D(16,11,13,12) 8.6911 -DE/DX = 0.0 ! ! D27 D(13,11,16,8) 106.1074 -DE/DX = 0.0 ! ! D28 D(13,11,16,9) 128.144 -DE/DX = 0.0 ! ! D29 D(13,11,16,10) 88.3862 -DE/DX = 0.0 ! ! D30 D(13,11,16,17) -160.5506 -DE/DX = 0.0 ! ! D31 D(13,11,16,18) -5.2034 -DE/DX = 0.0 ! ! D32 D(15,11,16,8) -72.4828 -DE/DX = 0.0 ! ! D33 D(15,11,16,9) -50.4462 -DE/DX = 0.0 ! ! D34 D(15,11,16,10) -90.204 -DE/DX = 0.0 ! ! D35 D(15,11,16,17) 20.8592 -DE/DX = 0.0 ! ! D36 D(15,11,16,18) 176.2064 -DE/DX = 0.0 ! ! D37 D(14,12,13,11) 172.5762 -DE/DX = 0.0 ! ! D38 D(18,12,13,11) -8.6881 -DE/DX = 0.0 ! ! D39 D(13,12,18,5) -106.1198 -DE/DX = 0.0 ! ! D40 D(13,12,18,6) -88.4071 -DE/DX = 0.0 ! ! D41 D(13,12,18,7) -128.1572 -DE/DX = 0.0 ! ! D42 D(13,12,18,16) 5.1954 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 160.5473 -DE/DX = 0.0 ! ! D44 D(14,12,18,5) 72.4668 -DE/DX = 0.0 ! ! D45 D(14,12,18,6) 90.1795 -DE/DX = 0.0 ! ! D46 D(14,12,18,7) 50.4294 -DE/DX = 0.0 ! ! D47 D(14,12,18,16) -176.218 -DE/DX = 0.0 ! ! D48 D(14,12,18,19) -20.8661 -DE/DX = 0.0 ! ! D49 D(8,16,18,5) 0.0165 -DE/DX = 0.0 ! ! D50 D(8,16,18,6) -24.4855 -DE/DX = 0.0 ! ! D51 D(8,16,18,7) 1.8828 -DE/DX = 0.0 ! ! D52 D(8,16,18,12) -100.3868 -DE/DX = 0.0 ! ! D53 D(8,16,18,19) 106.2487 -DE/DX = 0.0 ! ! D54 D(9,16,18,5) -1.8352 -DE/DX = 0.0 ! ! D55 D(9,16,18,6) -26.3373 -DE/DX = 0.0 ! ! D56 D(9,16,18,7) 0.031 -DE/DX = 0.0 ! ! D57 D(9,16,18,12) -102.2386 -DE/DX = 0.0 ! ! D58 D(9,16,18,19) 104.397 -DE/DX = 0.0 ! ! D59 D(10,16,18,5) 24.5133 -DE/DX = 0.0 ! ! D60 D(10,16,18,6) 0.0112 -DE/DX = 0.0 ! ! D61 D(10,16,18,7) 26.3795 -DE/DX = 0.0 ! ! D62 D(10,16,18,12) -75.8901 -DE/DX = 0.0 ! ! D63 D(10,16,18,19) 130.7454 -DE/DX = 0.0 ! ! D64 D(11,16,18,5) 100.4082 -DE/DX = 0.0 ! ! D65 D(11,16,18,6) 75.9062 -DE/DX = 0.0 ! ! D66 D(11,16,18,7) 102.2745 -DE/DX = 0.0 ! ! D67 D(11,16,18,12) 0.0049 -DE/DX = 0.0 ! ! D68 D(11,16,18,19) -153.3596 -DE/DX = 0.0 ! ! D69 D(17,16,18,5) -106.231 -DE/DX = 0.0 ! ! D70 D(17,16,18,6) -130.7331 -DE/DX = 0.0 ! ! D71 D(17,16,18,7) -104.3648 -DE/DX = 0.0 ! ! D72 D(17,16,18,12) 153.3656 -DE/DX = 0.0 ! ! D73 D(17,16,18,19) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310032 2.659321 0.642159 2 1 0 -0.442186 3.043063 1.636190 3 6 0 0.149269 1.348941 0.494815 4 1 0 0.351596 0.778322 1.381537 5 6 0 -0.352511 3.526514 -0.414942 6 1 0 -0.532045 3.167453 -1.408017 7 1 0 -0.578358 4.564654 -0.264725 8 6 0 0.578122 0.871902 -0.713427 9 1 0 1.052515 -0.087642 -0.787823 10 1 0 0.146877 1.231121 -1.625752 11 6 0 2.330600 1.975887 -2.528335 12 6 0 1.576403 4.126846 -2.286946 13 8 0 1.790371 3.081583 -3.186552 14 8 0 1.243669 5.214074 -2.637713 15 8 0 2.717137 1.012095 -3.109296 16 6 0 2.267631 2.278739 -1.073941 17 1 0 2.884634 1.745475 -0.390614 18 6 0 1.814975 3.569922 -0.929063 19 1 0 2.016475 4.221900 -0.112761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073695 0.000000 3 C 1.396339 2.126642 0.000000 4 H 2.126637 2.413294 1.073694 0.000000 5 C 1.367951 2.109244 2.412729 3.357925 0.000000 6 H 2.123843 3.048072 2.718813 3.777615 1.071146 7 H 2.127142 2.438701 3.383364 4.232174 1.072990 8 C 2.412736 3.357926 1.367966 2.109252 2.828804 9 H 3.383369 4.232173 2.127154 2.438709 3.895544 10 H 2.718812 3.777617 2.123839 3.048068 2.642778 11 C 4.182350 5.115709 3.780305 4.542875 3.750995 12 C 3.780466 4.543158 4.182303 5.115714 2.754180 13 O 4.387371 5.314568 4.387223 5.314369 3.531533 14 O 4.438277 5.081500 5.094084 6.051946 3.215021 15 O 5.094164 6.051924 4.438133 5.081142 4.796309 16 C 3.119966 3.907955 2.795170 3.457139 2.975965 17 H 3.479601 4.106020 2.902317 3.239164 3.694834 18 C 2.795279 3.457294 3.120058 3.908117 2.228049 19 H 2.902445 3.239367 3.479870 4.106455 2.487362 6 7 8 9 10 6 H 0.000000 7 H 1.805943 0.000000 8 C 2.642817 3.895535 0.000000 9 H 3.673026 4.957543 1.072990 0.000000 10 H 2.063426 3.672983 1.071143 1.805946 0.000000 11 C 3.296921 4.504185 2.753880 2.986810 2.477495 12 C 2.477600 2.987314 3.750625 4.503747 3.296353 13 O 2.926462 4.043198 3.531088 4.042564 2.925984 14 O 2.975562 3.061470 4.795861 5.618436 4.253343 15 O 4.254069 5.618945 3.214844 3.060983 2.975754 16 C 2.956283 3.738970 2.227913 2.675468 2.428909 17 H 3.838076 4.467206 2.487435 2.621975 3.047202 18 C 2.428967 2.675609 2.975838 3.738859 2.955997 19 H 3.047048 2.621780 3.694881 4.467335 3.837877 11 12 13 14 15 11 C 0.000000 12 C 2.292097 0.000000 13 O 1.395587 1.395581 0.000000 14 O 3.417490 1.189879 2.268837 0.000000 15 O 1.189882 3.417485 2.268842 4.477736 0.000000 16 C 1.486926 2.316178 2.309863 3.479953 2.439080 17 H 2.220337 3.313378 3.286316 4.446729 2.820839 18 C 2.316136 1.486919 2.309835 2.439079 3.479911 19 H 3.313344 2.220311 3.286281 2.820819 4.446684 16 17 18 19 16 C 0.000000 17 H 1.063954 0.000000 18 C 1.375878 2.182362 0.000000 19 H 2.182389 2.638860 1.063968 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486735 -0.697865 -0.044890 2 1 0 3.257330 -1.206104 0.503470 3 6 0 2.486470 0.698474 -0.045130 4 1 0 3.256889 1.207190 0.503032 5 6 0 1.414671 -1.414381 -0.501588 6 1 0 0.799250 -1.031941 -1.290480 7 1 0 1.370708 -2.478739 -0.373069 8 6 0 1.414055 1.414423 -0.501937 9 1 0 1.369681 2.478804 -0.373751 10 1 0 0.798739 1.031485 -1.290665 11 6 0 -1.265342 1.145948 0.074783 12 6 0 -1.265152 -1.146149 0.074695 13 8 0 -1.821310 -0.000128 -0.495368 14 8 0 -1.673824 -2.238998 -0.158718 15 8 0 -1.674271 2.238738 -0.158468 16 6 0 -0.134860 0.687918 0.925176 17 1 0 0.245963 1.319405 1.692116 18 6 0 -0.134805 -0.687960 0.925169 19 1 0 0.246051 -1.319455 1.692104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534699 1.1353564 0.7349500 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52986 -20.47950 -20.47903 -11.36009 -11.35921 Alpha occ. eigenvalues -- -11.23117 -11.23083 -11.21881 -11.21833 -11.20547 Alpha occ. eigenvalues -- -11.20506 -1.51127 -1.44742 -1.39572 -1.15677 Alpha occ. eigenvalues -- -1.11509 -1.02871 -0.94537 -0.89645 -0.84333 Alpha occ. eigenvalues -- -0.80122 -0.76164 -0.72673 -0.70220 -0.68992 Alpha occ. eigenvalues -- -0.66346 -0.64466 -0.63981 -0.62541 -0.60857 Alpha occ. eigenvalues -- -0.58071 -0.56924 -0.54743 -0.54105 -0.52545 Alpha occ. eigenvalues -- -0.47600 -0.46798 -0.44511 -0.36175 -0.34812 Alpha virt. eigenvalues -- 0.05702 0.08994 0.20723 0.21265 0.23955 Alpha virt. eigenvalues -- 0.26167 0.29031 0.29294 0.30984 0.34638 Alpha virt. eigenvalues -- 0.35563 0.35698 0.37079 0.39529 0.39999 Alpha virt. eigenvalues -- 0.43684 0.46502 0.51994 0.57249 0.59025 Alpha virt. eigenvalues -- 0.63060 0.66410 0.68984 0.83515 0.85139 Alpha virt. eigenvalues -- 0.88060 0.93833 0.94494 0.96941 0.97490 Alpha virt. eigenvalues -- 0.99135 0.99403 1.03220 1.04411 1.04886 Alpha virt. eigenvalues -- 1.05962 1.08446 1.09320 1.12986 1.20026 Alpha virt. eigenvalues -- 1.21011 1.21820 1.25733 1.28729 1.29803 Alpha virt. eigenvalues -- 1.31029 1.32173 1.35101 1.35564 1.41535 Alpha virt. eigenvalues -- 1.42784 1.50742 1.52069 1.57649 1.64460 Alpha virt. eigenvalues -- 1.69436 1.70643 1.81948 1.85822 1.88013 Alpha virt. eigenvalues -- 1.90311 1.93402 1.94813 1.97307 1.98628 Alpha virt. eigenvalues -- 2.01435 2.07730 2.14299 2.26123 2.29809 Alpha virt. eigenvalues -- 2.49628 2.97538 3.54514 3.72575 3.92503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266746 0.403181 0.407627 -0.036188 0.431352 -0.055966 2 H 0.403181 0.420527 -0.036186 -0.001354 -0.036080 0.001596 3 C 0.407627 -0.036186 5.266724 0.403182 -0.095715 0.001246 4 H -0.036188 -0.001354 0.403182 0.420531 0.002252 0.000048 5 C 0.431352 -0.036080 -0.095715 0.002252 5.370490 0.394057 6 H -0.055966 0.001596 0.001246 0.000048 0.394057 0.438834 7 H -0.042272 -0.001907 0.002921 -0.000034 0.387122 -0.018670 8 C -0.095713 0.002252 0.431349 -0.036082 -0.028383 0.000166 9 H 0.002921 -0.000034 -0.042267 -0.001907 0.000156 -0.000031 10 H 0.001245 0.000048 -0.055967 0.001596 0.000168 0.005224 11 C -0.000040 0.000001 0.000956 -0.000008 0.002111 0.000362 12 C 0.000956 -0.000008 -0.000041 0.000000 -0.013290 -0.004777 13 O -0.000018 0.000000 -0.000018 0.000000 -0.000847 0.001999 14 O 0.000065 0.000000 0.000001 0.000000 -0.000361 -0.000834 15 O 0.000001 0.000000 0.000065 0.000000 0.000004 -0.000001 16 C -0.025412 -0.000019 -0.023735 0.000581 -0.020817 -0.003876 17 H 0.000017 -0.000001 -0.003755 0.000056 0.000469 -0.000004 18 C -0.023726 0.000581 -0.025406 -0.000019 0.044264 -0.017535 19 H -0.003753 0.000056 0.000017 -0.000001 -0.007611 0.000395 7 8 9 10 11 12 1 C -0.042272 -0.095713 0.002921 0.001245 -0.000040 0.000956 2 H -0.001907 0.002252 -0.000034 0.000048 0.000001 -0.000008 3 C 0.002921 0.431349 -0.042267 -0.055967 0.000956 -0.000041 4 H -0.000034 -0.036082 -0.001907 0.001596 -0.000008 0.000000 5 C 0.387122 -0.028383 0.000156 0.000168 0.002111 -0.013290 6 H -0.018670 0.000166 -0.000031 0.005224 0.000362 -0.004777 7 H 0.419745 0.000156 -0.000001 -0.000031 -0.000015 0.000455 8 C 0.000156 5.370572 0.387113 0.394049 -0.013309 0.002112 9 H -0.000001 0.387113 0.419734 -0.018670 0.000456 -0.000015 10 H -0.000031 0.394049 -0.018670 0.438854 -0.004783 0.000362 11 C -0.000015 -0.013309 0.000456 -0.004783 4.395696 -0.078227 12 C 0.000455 0.002112 -0.000015 0.000362 -0.078227 4.395668 13 O 0.000028 -0.000850 0.000028 0.002007 0.188293 0.188284 14 O 0.001048 0.000004 0.000000 -0.000001 -0.001247 0.570167 15 O 0.000000 -0.000361 0.001050 -0.000836 0.570163 -0.001247 16 C 0.000518 0.044268 -0.006843 -0.017541 0.148443 -0.078479 17 H -0.000004 -0.007613 0.000142 0.000395 -0.024716 0.002154 18 C -0.006836 -0.020829 0.000518 -0.003878 -0.078483 0.148464 19 H 0.000142 0.000469 -0.000004 -0.000004 0.002154 -0.024720 13 14 15 16 17 18 1 C -0.000018 0.000065 0.000001 -0.025412 0.000017 -0.023726 2 H 0.000000 0.000000 0.000000 -0.000019 -0.000001 0.000581 3 C -0.000018 0.000001 0.000065 -0.023735 -0.003755 -0.025406 4 H 0.000000 0.000000 0.000000 0.000581 0.000056 -0.000019 5 C -0.000847 -0.000361 0.000004 -0.020817 0.000469 0.044264 6 H 0.001999 -0.000834 -0.000001 -0.003876 -0.000004 -0.017535 7 H 0.000028 0.001048 0.000000 0.000518 -0.000004 -0.006836 8 C -0.000850 0.000004 -0.000361 0.044268 -0.007613 -0.020829 9 H 0.000028 0.000000 0.001050 -0.006843 0.000142 0.000518 10 H 0.002007 -0.000001 -0.000836 -0.017541 0.000395 -0.003878 11 C 0.188293 -0.001247 0.570163 0.148443 -0.024716 -0.078483 12 C 0.188284 0.570167 -0.001247 -0.078479 0.002154 0.148464 13 O 8.626556 -0.044947 -0.044946 -0.104185 0.001355 -0.104185 14 O -0.044947 8.130483 -0.000001 0.003578 -0.000002 -0.081372 15 O -0.044946 -0.000001 8.130486 -0.081374 -0.000896 0.003579 16 C -0.104185 0.003578 -0.081374 5.966578 0.391723 0.188025 17 H 0.001355 -0.000002 -0.000896 0.391723 0.371406 -0.024078 18 C -0.104185 -0.081372 0.003579 0.188025 -0.024078 5.966550 19 H 0.001355 -0.000895 -0.000002 -0.024075 -0.000063 0.391716 19 1 C -0.003753 2 H 0.000056 3 C 0.000017 4 H -0.000001 5 C -0.007611 6 H 0.000395 7 H 0.000142 8 C 0.000469 9 H -0.000004 10 H -0.000004 11 C 0.002154 12 C -0.024720 13 O 0.001355 14 O -0.000895 15 O -0.000002 16 C -0.024075 17 H -0.000063 18 C 0.391716 19 H 0.371409 Mulliken atomic charges: 1 1 C -0.231023 2 H 0.247347 3 C -0.230997 4 H 0.247345 5 C -0.429340 6 H 0.257767 7 H 0.257636 8 C -0.429370 9 H 0.257652 10 H 0.257764 11 C 0.892194 12 C 0.892181 13 O -0.709908 14 O -0.575684 15 O -0.575682 16 C -0.357359 17 H 0.293414 18 C -0.357351 19 H 0.293416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016324 3 C 0.016348 5 C 0.086063 8 C 0.086045 11 C 0.892194 12 C 0.892181 13 O -0.709908 14 O -0.575684 15 O -0.575682 16 C -0.063945 18 C -0.063935 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1557.6813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6412 Y= 0.0005 Z= 2.5385 Tot= 6.1860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2873 YY= -72.6525 ZZ= -62.1983 XY= 0.0007 XZ= -0.7872 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5746 YY= -3.9398 ZZ= 6.5144 XY= 0.0007 XZ= -0.7872 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2201 YYY= 0.0070 ZZZ= -0.2055 XYY= 31.0145 XXY= -0.0052 XXZ= 18.2566 XZZ= -7.3204 YZZ= -0.0005 YYZ= 5.8619 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.4855 YYYY= -799.7761 ZZZZ= -170.8527 XXXY= 0.0176 XXXZ= 30.2002 YYYX= -0.0047 YYYZ= -0.0100 ZZZX= 15.3572 ZZZY= 0.0056 XXYY= -338.5641 XXZZ= -218.9532 YYZZ= -143.7337 XXYZ= -0.0017 YYXZ= 0.0738 ZZXY= -0.0042 N-N= 6.055770345237D+02 E-N=-2.450200810636D+03 KE= 5.279750184943D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C8H8O3|JL5810|12-Mar-2013|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g||Cyclohexene maleic anhydrideTS HF 3-21 G optimisation frequency||0,1|C,-0.3100315218,2.6593209201,0.642158737 9|H,-0.4421860337,3.043062725,1.6361900224|C,0.1492691567,1.3489412733 ,0.4948148156|H,0.3515962417,0.7783222095,1.3815365618|C,-0.3525110766 ,3.5265135928,-0.4149423489|H,-0.5320452786,3.1674533158,-1.4080165747 |H,-0.5783578573,4.5646540501,-0.2647250303|C,0.5781224098,0.871902257 8,-0.7134272196|H,1.0525153189,-0.087641983,-0.7878233356|H,0.14687686 26,1.2311209051,-1.6257519392|C,2.3306003677,1.9758868407,-2.528335475 8|C,1.576402534,4.1268459174,-2.2869464581|O,1.7903706247,3.0815834419 ,-3.1865524798|O,1.2436689838,5.2140735083,-2.6377128665|O,2.717136748 5,1.0120952066,-3.1092955118|C,2.2676311627,2.2787386206,-1.0739408226 |H,2.884634306,1.7454750058,-0.3906136902|C,1.8149752715,3.5699217384, -0.9290634358|H,2.0164751052,4.2219000311,-0.1127606424||Version=EM64W -G09RevC.01|State=1-A|HF=-529.1198227|RMSD=4.432e-009|RMSF=7.110e-006| Dipole=-0.3578964,-0.3920883,2.375175|Quadrupole=2.6740778,-2.4342851, -0.2397927,1.6397086,2.9025893,0.7159732|PG=C01 [X(C8H8O3)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:05:29 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_maleic_anhydride_TS_HF_3_21G_opt_freq.chk -------------------------------------------------------------- Cyclohexene maleic anhydrideTS HF 3-21G optimisation frequency -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3100315218,2.6593209201,0.6421587379 H,0,-0.4421860337,3.043062725,1.6361900224 C,0,0.1492691567,1.3489412733,0.4948148156 H,0,0.3515962417,0.7783222095,1.3815365618 C,0,-0.3525110766,3.5265135928,-0.4149423489 H,0,-0.5320452786,3.1674533158,-1.4080165747 H,0,-0.5783578573,4.5646540501,-0.2647250303 C,0,0.5781224098,0.8719022578,-0.7134272196 H,0,1.0525153189,-0.087641983,-0.7878233356 H,0,0.1468768626,1.2311209051,-1.6257519392 C,0,2.3306003677,1.9758868407,-2.5283354758 C,0,1.576402534,4.1268459174,-2.2869464581 O,0,1.7903706247,3.0815834419,-3.1865524798 O,0,1.2436689838,5.2140735083,-2.6377128665 O,0,2.7171367485,1.0120952066,-3.1092955118 C,0,2.2676311627,2.2787386206,-1.0739408226 H,0,2.884634306,1.7454750058,-0.3906136902 C,0,1.8149752715,3.5699217384,-0.9290634358 H,0,2.0164751052,4.2219000311,-0.1127606424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.368 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0737 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.368 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0711 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.073 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.228 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.4874 calculate D2E/DX2 analytically ! ! R10 R(6,18) 2.429 calculate D2E/DX2 analytically ! ! R11 R(7,18) 2.6756 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.073 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0711 calculate D2E/DX2 analytically ! ! R14 R(8,16) 2.2279 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.4874 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.6755 calculate D2E/DX2 analytically ! ! R17 R(10,16) 2.4289 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.3956 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.1899 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.4869 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3956 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.1899 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.4869 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.064 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.3759 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.064 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2669 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0147 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.5728 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2666 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.5723 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.0143 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.6066 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7769 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 99.2334 calculate D2E/DX2 analytically ! ! A10 A(1,5,19) 93.0824 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 114.7614 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 111.4679 calculate D2E/DX2 analytically ! ! A13 A(7,5,19) 85.0073 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 120.7768 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 120.6052 calculate D2E/DX2 analytically ! ! A16 A(3,8,16) 99.2334 calculate D2E/DX2 analytically ! ! A17 A(3,8,17) 93.0726 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 114.7619 calculate D2E/DX2 analytically ! ! A19 A(9,8,17) 85.0145 calculate D2E/DX2 analytically ! ! A20 A(10,8,17) 111.474 calculate D2E/DX2 analytically ! ! A21 A(13,11,15) 122.4939 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 106.4729 calculate D2E/DX2 analytically ! ! A23 A(15,11,16) 131.0184 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 122.4941 calculate D2E/DX2 analytically ! ! A25 A(13,12,18) 106.4717 calculate D2E/DX2 analytically ! ! A26 A(14,12,18) 131.0193 calculate D2E/DX2 analytically ! ! A27 A(11,13,12) 110.4094 calculate D2E/DX2 analytically ! ! A28 A(8,16,11) 93.5419 calculate D2E/DX2 analytically ! ! A29 A(8,16,18) 109.0299 calculate D2E/DX2 analytically ! ! A30 A(9,16,10) 41.0848 calculate D2E/DX2 analytically ! ! A31 A(9,16,11) 86.7719 calculate D2E/DX2 analytically ! ! A32 A(9,16,17) 75.6047 calculate D2E/DX2 analytically ! ! A33 A(9,16,18) 132.0168 calculate D2E/DX2 analytically ! ! A34 A(10,16,11) 74.152 calculate D2E/DX2 analytically ! ! A35 A(10,16,17) 115.8536 calculate D2E/DX2 analytically ! ! A36 A(10,16,18) 98.1305 calculate D2E/DX2 analytically ! ! A37 A(11,16,17) 120.1031 calculate D2E/DX2 analytically ! ! A38 A(11,16,18) 107.9427 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 126.407 calculate D2E/DX2 analytically ! ! A40 A(5,18,12) 93.5509 calculate D2E/DX2 analytically ! ! A41 A(5,18,16) 109.0302 calculate D2E/DX2 analytically ! ! A42 A(6,18,7) 41.0828 calculate D2E/DX2 analytically ! ! A43 A(6,18,12) 74.1544 calculate D2E/DX2 analytically ! ! A44 A(6,18,16) 98.1425 calculate D2E/DX2 analytically ! ! A45 A(6,18,19) 115.8372 calculate D2E/DX2 analytically ! ! A46 A(7,18,12) 86.7885 calculate D2E/DX2 analytically ! ! A47 A(7,18,16) 132.0148 calculate D2E/DX2 analytically ! ! A48 A(7,18,19) 75.587 calculate D2E/DX2 analytically ! ! A49 A(12,18,16) 107.9459 calculate D2E/DX2 analytically ! ! A50 A(12,18,19) 120.1003 calculate D2E/DX2 analytically ! ! A51 A(16,18,19) 126.4086 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0018 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -167.6342 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 167.6437 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0077 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -160.743 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -4.0034 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) 106.7373 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) 82.0188 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 31.7048 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -171.5555 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,18) -60.8149 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,19) -85.5333 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 171.5534 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) -31.7097 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,16) 60.8141 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,17) 85.5286 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,9) 4.0072 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,10) 160.7441 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,16) -106.7321 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,17) -82.0175 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,12) 162.2376 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,16) 51.8749 calculate D2E/DX2 analytically ! ! D23 D(3,8,16,11) -162.2588 calculate D2E/DX2 analytically ! ! D24 D(3,8,16,18) -51.9031 calculate D2E/DX2 analytically ! ! D25 D(15,11,13,12) -172.57 calculate D2E/DX2 analytically ! ! D26 D(16,11,13,12) 8.6911 calculate D2E/DX2 analytically ! ! D27 D(13,11,16,8) 106.1074 calculate D2E/DX2 analytically ! ! D28 D(13,11,16,9) 128.144 calculate D2E/DX2 analytically ! ! D29 D(13,11,16,10) 88.3862 calculate D2E/DX2 analytically ! ! D30 D(13,11,16,17) -160.5506 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,18) -5.2034 calculate D2E/DX2 analytically ! ! D32 D(15,11,16,8) -72.4828 calculate D2E/DX2 analytically ! ! D33 D(15,11,16,9) -50.4462 calculate D2E/DX2 analytically ! ! D34 D(15,11,16,10) -90.204 calculate D2E/DX2 analytically ! ! D35 D(15,11,16,17) 20.8592 calculate D2E/DX2 analytically ! ! D36 D(15,11,16,18) 176.2064 calculate D2E/DX2 analytically ! ! D37 D(14,12,13,11) 172.5762 calculate D2E/DX2 analytically ! ! D38 D(18,12,13,11) -8.6881 calculate D2E/DX2 analytically ! ! D39 D(13,12,18,5) -106.1198 calculate D2E/DX2 analytically ! ! D40 D(13,12,18,6) -88.4071 calculate D2E/DX2 analytically ! ! D41 D(13,12,18,7) -128.1572 calculate D2E/DX2 analytically ! ! D42 D(13,12,18,16) 5.1954 calculate D2E/DX2 analytically ! ! D43 D(13,12,18,19) 160.5473 calculate D2E/DX2 analytically ! ! D44 D(14,12,18,5) 72.4668 calculate D2E/DX2 analytically ! ! D45 D(14,12,18,6) 90.1795 calculate D2E/DX2 analytically ! ! D46 D(14,12,18,7) 50.4294 calculate D2E/DX2 analytically ! ! D47 D(14,12,18,16) -176.218 calculate D2E/DX2 analytically ! ! D48 D(14,12,18,19) -20.8661 calculate D2E/DX2 analytically ! ! D49 D(8,16,18,5) 0.0165 calculate D2E/DX2 analytically ! ! D50 D(8,16,18,6) -24.4855 calculate D2E/DX2 analytically ! ! D51 D(8,16,18,7) 1.8828 calculate D2E/DX2 analytically ! ! D52 D(8,16,18,12) -100.3868 calculate D2E/DX2 analytically ! ! D53 D(8,16,18,19) 106.2487 calculate D2E/DX2 analytically ! ! D54 D(9,16,18,5) -1.8352 calculate D2E/DX2 analytically ! ! D55 D(9,16,18,6) -26.3373 calculate D2E/DX2 analytically ! ! D56 D(9,16,18,7) 0.031 calculate D2E/DX2 analytically ! ! D57 D(9,16,18,12) -102.2386 calculate D2E/DX2 analytically ! ! D58 D(9,16,18,19) 104.397 calculate D2E/DX2 analytically ! ! D59 D(10,16,18,5) 24.5133 calculate D2E/DX2 analytically ! ! D60 D(10,16,18,6) 0.0112 calculate D2E/DX2 analytically ! ! D61 D(10,16,18,7) 26.3795 calculate D2E/DX2 analytically ! ! D62 D(10,16,18,12) -75.8901 calculate D2E/DX2 analytically ! ! D63 D(10,16,18,19) 130.7454 calculate D2E/DX2 analytically ! ! D64 D(11,16,18,5) 100.4082 calculate D2E/DX2 analytically ! ! D65 D(11,16,18,6) 75.9062 calculate D2E/DX2 analytically ! ! D66 D(11,16,18,7) 102.2745 calculate D2E/DX2 analytically ! ! D67 D(11,16,18,12) 0.0049 calculate D2E/DX2 analytically ! ! D68 D(11,16,18,19) -153.3596 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,5) -106.231 calculate D2E/DX2 analytically ! ! D70 D(17,16,18,6) -130.7331 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,7) -104.3648 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,12) 153.3656 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,19) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310032 2.659321 0.642159 2 1 0 -0.442186 3.043063 1.636190 3 6 0 0.149269 1.348941 0.494815 4 1 0 0.351596 0.778322 1.381537 5 6 0 -0.352511 3.526514 -0.414942 6 1 0 -0.532045 3.167453 -1.408017 7 1 0 -0.578358 4.564654 -0.264725 8 6 0 0.578122 0.871902 -0.713427 9 1 0 1.052515 -0.087642 -0.787823 10 1 0 0.146877 1.231121 -1.625752 11 6 0 2.330600 1.975887 -2.528335 12 6 0 1.576403 4.126846 -2.286946 13 8 0 1.790371 3.081583 -3.186552 14 8 0 1.243669 5.214074 -2.637713 15 8 0 2.717137 1.012095 -3.109296 16 6 0 2.267631 2.278739 -1.073941 17 1 0 2.884634 1.745475 -0.390614 18 6 0 1.814975 3.569922 -0.929063 19 1 0 2.016475 4.221900 -0.112761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073695 0.000000 3 C 1.396339 2.126642 0.000000 4 H 2.126637 2.413294 1.073694 0.000000 5 C 1.367951 2.109244 2.412729 3.357925 0.000000 6 H 2.123843 3.048072 2.718813 3.777615 1.071146 7 H 2.127142 2.438701 3.383364 4.232174 1.072990 8 C 2.412736 3.357926 1.367966 2.109252 2.828804 9 H 3.383369 4.232173 2.127154 2.438709 3.895544 10 H 2.718812 3.777617 2.123839 3.048068 2.642778 11 C 4.182350 5.115709 3.780305 4.542875 3.750995 12 C 3.780466 4.543158 4.182303 5.115714 2.754180 13 O 4.387371 5.314568 4.387223 5.314369 3.531533 14 O 4.438277 5.081500 5.094084 6.051946 3.215021 15 O 5.094164 6.051924 4.438133 5.081142 4.796309 16 C 3.119966 3.907955 2.795170 3.457139 2.975965 17 H 3.479601 4.106020 2.902317 3.239164 3.694834 18 C 2.795279 3.457294 3.120058 3.908117 2.228049 19 H 2.902445 3.239367 3.479870 4.106455 2.487362 6 7 8 9 10 6 H 0.000000 7 H 1.805943 0.000000 8 C 2.642817 3.895535 0.000000 9 H 3.673026 4.957543 1.072990 0.000000 10 H 2.063426 3.672983 1.071143 1.805946 0.000000 11 C 3.296921 4.504185 2.753880 2.986810 2.477495 12 C 2.477600 2.987314 3.750625 4.503747 3.296353 13 O 2.926462 4.043198 3.531088 4.042564 2.925984 14 O 2.975562 3.061470 4.795861 5.618436 4.253343 15 O 4.254069 5.618945 3.214844 3.060983 2.975754 16 C 2.956283 3.738970 2.227913 2.675468 2.428909 17 H 3.838076 4.467206 2.487435 2.621975 3.047202 18 C 2.428967 2.675609 2.975838 3.738859 2.955997 19 H 3.047048 2.621780 3.694881 4.467335 3.837877 11 12 13 14 15 11 C 0.000000 12 C 2.292097 0.000000 13 O 1.395587 1.395581 0.000000 14 O 3.417490 1.189879 2.268837 0.000000 15 O 1.189882 3.417485 2.268842 4.477736 0.000000 16 C 1.486926 2.316178 2.309863 3.479953 2.439080 17 H 2.220337 3.313378 3.286316 4.446729 2.820839 18 C 2.316136 1.486919 2.309835 2.439079 3.479911 19 H 3.313344 2.220311 3.286281 2.820819 4.446684 16 17 18 19 16 C 0.000000 17 H 1.063954 0.000000 18 C 1.375878 2.182362 0.000000 19 H 2.182389 2.638860 1.063968 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486735 -0.697865 -0.044890 2 1 0 3.257330 -1.206104 0.503470 3 6 0 2.486470 0.698474 -0.045130 4 1 0 3.256889 1.207190 0.503032 5 6 0 1.414671 -1.414381 -0.501588 6 1 0 0.799250 -1.031941 -1.290480 7 1 0 1.370708 -2.478739 -0.373069 8 6 0 1.414055 1.414423 -0.501937 9 1 0 1.369681 2.478804 -0.373751 10 1 0 0.798739 1.031485 -1.290665 11 6 0 -1.265342 1.145948 0.074783 12 6 0 -1.265152 -1.146149 0.074695 13 8 0 -1.821310 -0.000128 -0.495368 14 8 0 -1.673824 -2.238998 -0.158718 15 8 0 -1.674271 2.238738 -0.158468 16 6 0 -0.134860 0.687918 0.925176 17 1 0 0.245963 1.319405 1.692116 18 6 0 -0.134805 -0.687960 0.925169 19 1 0 0.246051 -1.319455 1.692104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534699 1.1353564 0.7349500 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 189 primitive gaussians, 115 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 605.5770345237 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_maleic_anhydride_TS_HF_3_21G_opt_freq.chk 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) 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) 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=23107202. SCF Done: E(RHF) = -529.119822657 A.U. after 1 cycles Convg = 0.1681D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 115 NOA= 40 NOB= 40 NVA= 75 NVB= 75 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=23048753. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.00D-13 3.33D-08 XBig12= 4.35D+01 4.19D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.00D-13 3.33D-08 XBig12= 3.62D+00 4.59D-01. 3 vectors produced by pass 2 Test12= 1.00D-13 3.33D-08 XBig12= 3.40D-01 1.72D-01. 3 vectors produced by pass 3 Test12= 1.00D-13 3.33D-08 XBig12= 2.95D-02 7.11D-02. 3 vectors produced by pass 4 Test12= 1.00D-13 3.33D-08 XBig12= 6.31D-03 3.58D-02. 3 vectors produced by pass 5 Test12= 1.00D-13 3.33D-08 XBig12= 7.35D-04 6.48D-03. 3 vectors produced by pass 6 Test12= 1.00D-13 3.33D-08 XBig12= 9.41D-05 4.30D-03. 3 vectors produced by pass 7 Test12= 1.00D-13 3.33D-08 XBig12= 4.28D-06 7.77D-04. 3 vectors produced by pass 8 Test12= 1.00D-13 3.33D-08 XBig12= 4.68D-07 2.38D-04. 3 vectors produced by pass 9 Test12= 1.00D-13 3.33D-08 XBig12= 6.35D-08 7.83D-05. 3 vectors produced by pass 10 Test12= 1.00D-13 3.33D-08 XBig12= 1.81D-09 1.04D-05. 3 vectors produced by pass 11 Test12= 1.00D-13 3.33D-08 XBig12= 2.61D-11 7.72D-07. 1 vectors produced by pass 12 Test12= 1.00D-13 3.33D-08 XBig12= 2.84D-12 4.74D-07. 1 vectors produced by pass 13 Test12= 1.00D-13 3.33D-08 XBig12= 2.26D-13 1.53D-07. Inverted reduced A of dimension 38 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=23049152. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 54 vectors produced by pass 0 Test12= 5.00D-15 1.67D-09 XBig12= 1.31D-01 1.04D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.00D-15 1.67D-09 XBig12= 2.01D-02 4.07D-02. 54 vectors produced by pass 2 Test12= 5.00D-15 1.67D-09 XBig12= 2.80D-04 2.32D-03. 54 vectors produced by pass 3 Test12= 5.00D-15 1.67D-09 XBig12= 3.08D-06 2.29D-04. 54 vectors produced by pass 4 Test12= 5.00D-15 1.67D-09 XBig12= 1.97D-08 1.53D-05. 54 vectors produced by pass 5 Test12= 5.00D-15 1.67D-09 XBig12= 1.31D-10 1.23D-06. 53 vectors produced by pass 6 Test12= 5.00D-15 1.67D-09 XBig12= 7.41D-13 8.98D-08. 7 vectors produced by pass 7 Test12= 5.00D-15 1.67D-09 XBig12= 3.50D-15 5.65D-09. Inverted reduced A of dimension 384 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52986 -20.47950 -20.47903 -11.36009 -11.35921 Alpha occ. eigenvalues -- -11.23117 -11.23083 -11.21881 -11.21833 -11.20547 Alpha occ. eigenvalues -- -11.20506 -1.51127 -1.44742 -1.39572 -1.15677 Alpha occ. eigenvalues -- -1.11509 -1.02871 -0.94537 -0.89645 -0.84333 Alpha occ. eigenvalues -- -0.80122 -0.76164 -0.72673 -0.70220 -0.68992 Alpha occ. eigenvalues -- -0.66346 -0.64466 -0.63981 -0.62541 -0.60857 Alpha occ. eigenvalues -- -0.58071 -0.56924 -0.54743 -0.54105 -0.52545 Alpha occ. eigenvalues -- -0.47600 -0.46798 -0.44511 -0.36175 -0.34812 Alpha virt. eigenvalues -- 0.05702 0.08994 0.20723 0.21265 0.23955 Alpha virt. eigenvalues -- 0.26167 0.29031 0.29294 0.30984 0.34638 Alpha virt. eigenvalues -- 0.35563 0.35698 0.37079 0.39529 0.39999 Alpha virt. eigenvalues -- 0.43684 0.46502 0.51994 0.57249 0.59025 Alpha virt. eigenvalues -- 0.63060 0.66410 0.68984 0.83515 0.85139 Alpha virt. eigenvalues -- 0.88060 0.93833 0.94494 0.96941 0.97490 Alpha virt. eigenvalues -- 0.99135 0.99403 1.03220 1.04411 1.04886 Alpha virt. eigenvalues -- 1.05962 1.08446 1.09320 1.12986 1.20026 Alpha virt. eigenvalues -- 1.21011 1.21820 1.25733 1.28729 1.29803 Alpha virt. eigenvalues -- 1.31029 1.32173 1.35101 1.35564 1.41535 Alpha virt. eigenvalues -- 1.42784 1.50742 1.52069 1.57649 1.64460 Alpha virt. eigenvalues -- 1.69436 1.70643 1.81948 1.85822 1.88013 Alpha virt. eigenvalues -- 1.90311 1.93402 1.94813 1.97307 1.98628 Alpha virt. eigenvalues -- 2.01435 2.07730 2.14299 2.26123 2.29809 Alpha virt. eigenvalues -- 2.49628 2.97538 3.54514 3.72575 3.92503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266746 0.403181 0.407627 -0.036188 0.431352 -0.055966 2 H 0.403181 0.420527 -0.036186 -0.001354 -0.036080 0.001596 3 C 0.407627 -0.036186 5.266724 0.403182 -0.095715 0.001246 4 H -0.036188 -0.001354 0.403182 0.420531 0.002252 0.000048 5 C 0.431352 -0.036080 -0.095715 0.002252 5.370490 0.394057 6 H -0.055966 0.001596 0.001246 0.000048 0.394057 0.438834 7 H -0.042272 -0.001907 0.002921 -0.000034 0.387122 -0.018670 8 C -0.095713 0.002252 0.431349 -0.036082 -0.028383 0.000166 9 H 0.002921 -0.000034 -0.042267 -0.001907 0.000156 -0.000031 10 H 0.001245 0.000048 -0.055967 0.001596 0.000168 0.005224 11 C -0.000040 0.000001 0.000956 -0.000008 0.002111 0.000362 12 C 0.000956 -0.000008 -0.000041 0.000000 -0.013290 -0.004777 13 O -0.000018 0.000000 -0.000018 0.000000 -0.000847 0.001999 14 O 0.000065 0.000000 0.000001 0.000000 -0.000361 -0.000834 15 O 0.000001 0.000000 0.000065 0.000000 0.000004 -0.000001 16 C -0.025412 -0.000019 -0.023735 0.000581 -0.020817 -0.003876 17 H 0.000017 -0.000001 -0.003755 0.000056 0.000469 -0.000004 18 C -0.023726 0.000581 -0.025406 -0.000019 0.044264 -0.017535 19 H -0.003753 0.000056 0.000017 -0.000001 -0.007611 0.000395 7 8 9 10 11 12 1 C -0.042272 -0.095713 0.002921 0.001245 -0.000040 0.000956 2 H -0.001907 0.002252 -0.000034 0.000048 0.000001 -0.000008 3 C 0.002921 0.431349 -0.042267 -0.055967 0.000956 -0.000041 4 H -0.000034 -0.036082 -0.001907 0.001596 -0.000008 0.000000 5 C 0.387122 -0.028383 0.000156 0.000168 0.002111 -0.013290 6 H -0.018670 0.000166 -0.000031 0.005224 0.000362 -0.004777 7 H 0.419745 0.000156 -0.000001 -0.000031 -0.000015 0.000455 8 C 0.000156 5.370572 0.387113 0.394049 -0.013309 0.002112 9 H -0.000001 0.387113 0.419734 -0.018670 0.000456 -0.000015 10 H -0.000031 0.394049 -0.018670 0.438854 -0.004783 0.000362 11 C -0.000015 -0.013309 0.000456 -0.004783 4.395696 -0.078227 12 C 0.000455 0.002112 -0.000015 0.000362 -0.078227 4.395668 13 O 0.000028 -0.000850 0.000028 0.002007 0.188293 0.188284 14 O 0.001048 0.000004 0.000000 -0.000001 -0.001247 0.570167 15 O 0.000000 -0.000361 0.001050 -0.000836 0.570163 -0.001247 16 C 0.000518 0.044268 -0.006843 -0.017541 0.148443 -0.078479 17 H -0.000004 -0.007613 0.000142 0.000395 -0.024716 0.002154 18 C -0.006836 -0.020829 0.000518 -0.003878 -0.078483 0.148464 19 H 0.000142 0.000469 -0.000004 -0.000004 0.002154 -0.024720 13 14 15 16 17 18 1 C -0.000018 0.000065 0.000001 -0.025412 0.000017 -0.023726 2 H 0.000000 0.000000 0.000000 -0.000019 -0.000001 0.000581 3 C -0.000018 0.000001 0.000065 -0.023735 -0.003755 -0.025406 4 H 0.000000 0.000000 0.000000 0.000581 0.000056 -0.000019 5 C -0.000847 -0.000361 0.000004 -0.020817 0.000469 0.044264 6 H 0.001999 -0.000834 -0.000001 -0.003876 -0.000004 -0.017535 7 H 0.000028 0.001048 0.000000 0.000518 -0.000004 -0.006836 8 C -0.000850 0.000004 -0.000361 0.044268 -0.007613 -0.020829 9 H 0.000028 0.000000 0.001050 -0.006843 0.000142 0.000518 10 H 0.002007 -0.000001 -0.000836 -0.017541 0.000395 -0.003878 11 C 0.188293 -0.001247 0.570163 0.148443 -0.024716 -0.078483 12 C 0.188284 0.570167 -0.001247 -0.078479 0.002154 0.148464 13 O 8.626556 -0.044947 -0.044946 -0.104185 0.001355 -0.104185 14 O -0.044947 8.130483 -0.000001 0.003578 -0.000002 -0.081372 15 O -0.044946 -0.000001 8.130486 -0.081374 -0.000896 0.003579 16 C -0.104185 0.003578 -0.081374 5.966578 0.391723 0.188025 17 H 0.001355 -0.000002 -0.000896 0.391723 0.371406 -0.024078 18 C -0.104185 -0.081372 0.003579 0.188025 -0.024078 5.966550 19 H 0.001355 -0.000895 -0.000002 -0.024075 -0.000063 0.391716 19 1 C -0.003753 2 H 0.000056 3 C 0.000017 4 H -0.000001 5 C -0.007611 6 H 0.000395 7 H 0.000142 8 C 0.000469 9 H -0.000004 10 H -0.000004 11 C 0.002154 12 C -0.024720 13 O 0.001355 14 O -0.000895 15 O -0.000002 16 C -0.024075 17 H -0.000063 18 C 0.391716 19 H 0.371409 Mulliken atomic charges: 1 1 C -0.231023 2 H 0.247347 3 C -0.230997 4 H 0.247345 5 C -0.429340 6 H 0.257767 7 H 0.257636 8 C -0.429370 9 H 0.257652 10 H 0.257764 11 C 0.892195 12 C 0.892181 13 O -0.709908 14 O -0.575684 15 O -0.575682 16 C -0.357359 17 H 0.293414 18 C -0.357351 19 H 0.293416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016324 3 C 0.016348 5 C 0.086063 8 C 0.086045 11 C 0.892195 12 C 0.892181 13 O -0.709908 14 O -0.575684 15 O -0.575682 16 C -0.063945 18 C -0.063935 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.048473 2 H 0.058341 3 C -0.048397 4 H 0.058342 5 C -0.103178 6 H 0.057154 7 H 0.058594 8 C -0.103303 9 H 0.058621 10 H 0.057155 11 C 1.250033 12 C 1.250056 13 O -0.889441 14 O -0.774051 15 O -0.774046 16 C -0.103771 17 H 0.050135 18 C -0.103920 19 H 0.050151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009868 2 H 0.000000 3 C 0.009944 4 H 0.000000 5 C 0.012570 6 H 0.000000 7 H 0.000000 8 C 0.012472 9 H 0.000000 10 H 0.000000 11 C 1.250033 12 C 1.250056 13 O -0.889441 14 O -0.774051 15 O -0.774046 16 C -0.053636 17 H 0.000000 18 C -0.053769 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.6813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6412 Y= 0.0005 Z= 2.5385 Tot= 6.1860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2873 YY= -72.6525 ZZ= -62.1983 XY= 0.0007 XZ= -0.7872 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5746 YY= -3.9398 ZZ= 6.5144 XY= 0.0007 XZ= -0.7872 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2201 YYY= 0.0070 ZZZ= -0.2055 XYY= 31.0145 XXY= -0.0052 XXZ= 18.2566 XZZ= -7.3204 YZZ= -0.0005 YYZ= 5.8619 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.4855 YYYY= -799.7761 ZZZZ= -170.8527 XXXY= 0.0176 XXXZ= 30.2002 YYYX= -0.0047 YYYZ= -0.0100 ZZZX= 15.3572 ZZZY= 0.0056 XXYY= -338.5641 XXZZ= -218.9532 YYZZ= -143.7337 XXYZ= -0.0017 YYXZ= 0.0738 ZZXY= -0.0042 N-N= 6.055770345237D+02 E-N=-2.450200810712D+03 KE= 5.279750186283D+02 Exact polarizability: 93.638 -0.001 102.407 1.583 -0.001 49.445 Approx polarizability: 87.599 -0.001 109.226 2.665 -0.001 48.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -704.6463 -1.2142 -0.9553 -0.8584 -0.0004 0.0004 Low frequencies --- 0.0006 62.8830 141.7634 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -704.6463 62.8830 141.7634 Red. masses -- 7.6179 3.7231 6.3806 Frc consts -- 2.2286 0.0087 0.0756 IR Inten -- 52.6010 0.2956 0.2331 Raman Activ -- 127.8901 0.4593 2.4296 Depolar (P) -- 0.5357 0.7500 0.7500 Depolar (U) -- 0.6977 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.03 0.05 0.02 0.11 0.09 0.16 -0.02 2 1 0.09 0.00 -0.13 0.08 0.17 0.20 0.16 0.25 -0.04 3 6 0.04 -0.10 0.03 -0.05 0.02 -0.11 -0.09 0.16 0.02 4 1 0.09 0.00 -0.13 -0.08 0.17 -0.20 -0.16 0.25 0.04 5 6 -0.29 0.10 0.21 0.12 -0.13 0.19 0.19 0.02 -0.04 6 1 0.11 -0.06 -0.19 0.13 -0.31 0.10 0.11 -0.05 -0.01 7 1 -0.16 0.08 0.14 0.20 -0.11 0.36 0.36 0.01 -0.07 8 6 -0.29 -0.10 0.21 -0.12 -0.13 -0.19 -0.19 0.02 0.04 9 1 -0.16 -0.08 0.14 -0.20 -0.11 -0.36 -0.36 0.01 0.07 10 1 0.11 0.06 -0.19 -0.13 -0.31 -0.10 -0.11 -0.05 0.01 11 6 0.02 0.01 0.00 0.00 0.03 0.06 0.10 -0.05 -0.01 12 6 0.02 -0.01 0.00 0.00 0.03 -0.06 -0.10 -0.05 0.01 13 8 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.01 0.00 14 8 -0.02 0.00 0.00 0.03 0.05 -0.15 -0.30 0.00 0.10 15 8 -0.02 0.00 0.00 -0.03 0.05 0.15 0.30 0.00 -0.10 16 6 0.26 0.12 -0.26 0.02 -0.01 0.00 0.02 -0.15 0.04 17 1 -0.22 -0.04 0.14 0.08 -0.02 -0.02 0.02 -0.20 0.08 18 6 0.26 -0.12 -0.26 -0.02 -0.01 0.00 -0.02 -0.15 -0.04 19 1 -0.22 0.04 0.14 -0.08 -0.02 0.02 -0.02 -0.20 -0.08 4 5 6 A A A Frequencies -- 160.2010 169.3129 239.8599 Red. masses -- 6.8603 14.5162 5.3781 Frc consts -- 0.1037 0.2452 0.1823 IR Inten -- 3.6911 3.6373 1.0284 Raman Activ -- 1.5340 0.5806 3.0906 Depolar (P) -- 0.5167 0.3564 0.7500 Depolar (U) -- 0.6813 0.5255 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.11 -0.08 0.00 -0.03 -0.10 0.09 0.11 2 1 0.09 0.00 0.22 -0.06 0.00 -0.05 -0.18 0.06 0.19 3 6 0.16 0.00 0.11 -0.08 0.00 -0.03 0.10 0.09 -0.11 4 1 0.09 0.00 0.22 -0.06 0.00 -0.05 0.18 0.06 -0.19 5 6 0.22 -0.01 -0.04 -0.10 0.00 0.03 -0.22 0.17 0.21 6 1 0.30 -0.02 -0.10 -0.11 -0.01 0.03 -0.09 0.15 0.09 7 1 0.23 -0.01 -0.04 -0.13 0.01 0.05 -0.29 0.18 0.25 8 6 0.22 0.01 -0.04 -0.10 0.00 0.03 0.22 0.17 -0.21 9 1 0.23 0.01 -0.04 -0.13 -0.01 0.05 0.29 0.18 -0.25 10 1 0.30 0.02 -0.10 -0.11 0.01 0.03 0.09 0.15 -0.09 11 6 -0.11 0.00 -0.02 0.00 0.01 0.06 0.05 -0.07 0.05 12 6 -0.11 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.07 -0.05 13 8 -0.32 0.00 0.20 -0.37 0.00 0.46 0.00 -0.05 0.00 14 8 -0.13 0.00 0.03 0.36 -0.06 -0.35 -0.09 -0.05 -0.05 15 8 -0.13 0.00 0.03 0.36 0.06 -0.35 0.09 -0.05 0.05 16 6 0.05 0.00 -0.21 -0.03 0.00 0.09 -0.03 -0.11 0.05 17 1 0.08 -0.01 -0.22 0.02 0.01 0.05 0.09 -0.12 0.00 18 6 0.05 0.00 -0.21 -0.03 0.00 0.09 0.03 -0.11 -0.05 19 1 0.08 0.01 -0.22 0.02 -0.01 0.05 -0.09 -0.12 0.00 7 8 9 A A A Frequencies -- 294.9568 422.9673 439.9532 Red. masses -- 3.2277 3.3217 5.6725 Frc consts -- 0.1654 0.3501 0.6469 IR Inten -- 3.0597 5.3874 10.7430 Raman Activ -- 11.4879 5.6860 1.9652 Depolar (P) -- 0.6237 0.7434 0.6314 Depolar (U) -- 0.7683 0.8528 0.7741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.15 0.08 0.00 0.05 0.11 0.00 0.00 2 1 -0.34 -0.01 0.38 0.05 -0.12 -0.03 0.13 -0.10 -0.13 3 6 -0.17 0.00 0.15 0.08 0.00 0.05 0.11 0.00 0.00 4 1 -0.34 0.01 0.38 0.05 0.12 -0.03 0.13 0.10 -0.13 5 6 -0.03 0.02 -0.16 -0.02 0.21 -0.07 -0.03 0.19 0.00 6 1 0.07 0.08 -0.22 0.03 0.45 0.01 0.01 0.38 0.07 7 1 -0.08 0.01 -0.23 -0.15 0.19 -0.34 -0.16 0.18 -0.19 8 6 -0.03 -0.02 -0.16 -0.02 -0.21 -0.07 -0.03 -0.19 0.00 9 1 -0.08 -0.01 -0.23 -0.15 -0.19 -0.34 -0.16 -0.18 -0.19 10 1 0.07 -0.08 -0.22 0.03 -0.45 0.01 0.01 -0.38 0.07 11 6 0.05 0.00 0.00 0.00 0.00 0.05 -0.06 0.01 -0.05 12 6 0.05 0.00 0.00 0.00 0.00 0.05 -0.06 -0.01 -0.05 13 8 0.02 0.00 0.01 0.07 0.00 0.07 -0.14 0.00 -0.16 14 8 0.06 -0.02 0.06 -0.09 0.06 -0.09 0.17 -0.15 0.16 15 8 0.06 0.02 0.06 -0.09 -0.06 -0.09 0.17 0.15 0.16 16 6 0.07 0.00 -0.06 0.01 0.01 0.08 -0.14 -0.02 -0.04 17 1 0.12 0.00 -0.10 0.05 0.01 0.07 -0.18 0.02 -0.05 18 6 0.07 0.00 -0.06 0.01 -0.01 0.08 -0.14 0.02 -0.04 19 1 0.12 0.00 -0.10 0.05 -0.01 0.07 -0.18 -0.02 -0.05 10 11 12 A A A Frequencies -- 469.0768 547.7707 637.9985 Red. masses -- 3.2654 2.8594 4.8601 Frc consts -- 0.4233 0.5055 1.1656 IR Inten -- 1.8132 0.0111 10.4909 Raman Activ -- 3.1342 11.6032 3.9815 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.10 -0.08 0.00 0.17 0.03 -0.03 -0.03 2 1 -0.17 0.00 0.31 -0.26 0.04 0.46 0.04 -0.03 -0.04 3 6 0.04 -0.03 -0.10 0.08 0.00 -0.17 -0.03 -0.03 0.03 4 1 0.17 0.00 -0.31 0.26 0.04 -0.46 -0.04 -0.03 0.04 5 6 0.02 -0.03 -0.05 0.06 0.02 -0.12 0.00 -0.01 0.01 6 1 0.26 -0.09 -0.28 0.22 0.09 -0.21 0.04 -0.02 -0.03 7 1 -0.07 -0.01 0.08 -0.08 0.03 -0.08 -0.05 0.00 0.07 8 6 -0.02 -0.03 0.05 -0.06 0.02 0.12 0.00 -0.01 -0.01 9 1 0.07 -0.01 -0.08 0.08 0.03 0.08 0.05 0.00 -0.07 10 1 -0.26 -0.09 0.28 -0.22 0.09 0.21 -0.04 -0.02 0.03 11 6 -0.08 0.04 0.10 0.03 -0.04 -0.06 -0.14 -0.11 -0.07 12 6 0.08 0.04 -0.10 -0.03 -0.04 0.06 0.14 -0.11 0.07 13 8 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 14 8 0.02 0.02 0.10 -0.03 -0.02 -0.05 -0.16 0.04 -0.11 15 8 -0.02 0.02 -0.10 0.03 -0.02 0.05 0.16 0.04 0.11 16 6 -0.13 -0.02 0.19 0.08 0.04 -0.10 -0.22 0.15 -0.02 17 1 -0.13 -0.13 0.28 0.01 0.09 -0.11 -0.43 0.37 -0.09 18 6 0.13 -0.02 -0.19 -0.08 0.04 0.10 0.22 0.15 0.02 19 1 0.13 -0.13 -0.28 -0.01 0.09 0.11 0.43 0.37 0.09 13 14 15 A A A Frequencies -- 659.0931 680.7971 785.3826 Red. masses -- 2.0118 11.2662 7.7230 Frc consts -- 0.5149 3.0765 2.8067 IR Inten -- 0.0044 1.4053 21.8320 Raman Activ -- 0.8679 13.9016 0.1773 Depolar (P) -- 0.7500 0.0645 0.7500 Depolar (U) -- 0.8571 0.1212 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.11 -0.08 -0.01 -0.01 -0.01 -0.06 0.03 0.04 2 1 -0.22 0.02 -0.03 -0.02 -0.02 0.00 -0.08 0.01 0.06 3 6 0.13 0.11 0.08 -0.01 0.01 -0.01 0.06 0.03 -0.04 4 1 0.22 0.02 0.03 -0.02 0.02 0.00 0.08 0.01 -0.05 5 6 -0.05 -0.07 -0.05 -0.02 0.03 0.03 -0.02 -0.01 0.00 6 1 -0.14 -0.48 -0.18 -0.05 0.07 0.07 -0.09 0.02 0.07 7 1 0.23 -0.05 0.26 -0.11 0.04 0.05 0.15 -0.04 -0.19 8 6 0.05 -0.07 0.05 -0.02 -0.03 0.03 0.02 -0.01 0.00 9 1 -0.23 -0.05 -0.26 -0.11 -0.04 0.05 -0.15 -0.04 0.19 10 1 0.15 -0.48 0.18 -0.05 -0.07 0.07 0.09 0.02 -0.07 11 6 0.01 0.00 -0.01 0.06 -0.37 -0.09 -0.17 0.04 -0.25 12 6 -0.01 0.00 0.01 0.06 0.37 -0.09 0.16 0.04 0.25 13 8 0.00 -0.01 0.00 -0.24 0.00 -0.11 0.00 0.03 0.00 14 8 0.00 -0.01 -0.01 0.10 0.42 0.08 0.07 0.21 0.00 15 8 0.00 -0.01 0.01 0.10 -0.42 0.08 -0.07 0.21 0.00 16 6 0.00 0.02 0.00 0.03 -0.06 0.03 -0.14 -0.33 -0.13 17 1 -0.01 0.02 0.00 -0.18 0.21 -0.10 -0.06 -0.28 -0.22 18 6 0.00 0.02 0.00 0.03 0.06 0.03 0.14 -0.33 0.13 19 1 0.01 0.02 0.00 -0.18 -0.21 -0.10 0.06 -0.28 0.22 16 17 18 A A A Frequencies -- 800.1067 818.2087 844.8859 Red. masses -- 1.2081 7.2342 5.7871 Frc consts -- 0.4557 2.8534 2.4339 IR Inten -- 52.0207 26.5906 0.5314 Raman Activ -- 8.7232 0.7750 8.4498 Depolar (P) -- 0.5332 0.0977 0.7500 Depolar (U) -- 0.6955 0.1780 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.01 0.02 0.03 -0.07 0.03 0.03 2 1 -0.24 0.04 0.39 0.07 0.00 -0.06 -0.02 -0.02 -0.08 3 6 0.05 0.00 -0.06 0.01 -0.02 0.03 0.07 0.03 -0.03 4 1 -0.24 -0.04 0.39 0.07 0.00 -0.06 0.02 -0.02 0.08 5 6 0.00 0.04 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.01 6 1 0.13 -0.12 -0.20 -0.01 -0.07 -0.03 -0.16 0.08 0.18 7 1 -0.22 0.10 0.39 0.14 -0.04 -0.07 0.19 -0.07 -0.26 8 6 0.00 -0.04 -0.01 0.02 0.02 -0.02 0.01 -0.02 -0.01 9 1 -0.22 -0.10 0.39 0.14 0.04 -0.07 -0.19 -0.07 0.26 10 1 0.13 0.12 -0.20 -0.01 0.07 -0.03 0.16 0.08 -0.18 11 6 -0.01 0.00 0.01 -0.31 -0.08 0.33 -0.28 -0.03 0.28 12 6 -0.01 0.00 0.01 -0.31 0.08 0.33 0.28 -0.03 -0.28 13 8 0.01 0.00 -0.01 0.06 0.00 -0.23 0.00 -0.03 0.00 14 8 0.00 0.00 0.00 0.09 0.03 -0.08 -0.07 0.03 0.07 15 8 0.00 0.00 0.00 0.09 -0.03 -0.08 0.07 0.03 -0.07 16 6 -0.02 0.00 0.02 0.07 0.02 -0.05 0.10 0.00 -0.15 17 1 0.02 0.00 0.00 0.37 0.04 -0.23 0.25 -0.01 -0.21 18 6 -0.02 0.00 0.02 0.07 -0.02 -0.05 -0.10 0.00 0.15 19 1 0.02 0.00 0.00 0.37 -0.04 -0.23 -0.25 -0.01 0.21 19 20 21 A A A Frequencies -- 885.7159 918.4876 919.7532 Red. masses -- 1.2113 1.5535 7.9847 Frc consts -- 0.5599 0.7721 3.9797 IR Inten -- 10.8329 0.3958 1.8292 Raman Activ -- 68.6241 11.5646 5.9870 Depolar (P) -- 0.2613 0.7500 0.6749 Depolar (U) -- 0.4143 0.8571 0.8059 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.08 0.02 0.08 0.01 0.00 0.01 2 1 0.00 0.03 0.03 0.05 0.00 -0.12 0.09 -0.02 -0.11 3 6 0.02 -0.04 0.00 0.08 0.02 -0.08 0.02 0.00 0.01 4 1 0.00 -0.03 0.03 -0.05 0.00 0.12 0.09 0.02 -0.11 5 6 0.00 -0.02 -0.05 0.00 -0.05 0.02 0.00 0.00 0.00 6 1 0.14 -0.12 -0.22 -0.18 0.12 0.24 0.06 -0.03 -0.07 7 1 0.20 -0.04 -0.13 0.34 -0.12 -0.47 0.01 0.00 0.01 8 6 0.00 0.02 -0.05 0.00 -0.05 -0.02 0.00 0.00 0.00 9 1 0.20 0.04 -0.13 -0.34 -0.12 0.47 0.00 0.00 0.02 10 1 0.14 0.12 -0.22 0.18 0.12 -0.24 0.07 0.03 -0.07 11 6 -0.02 -0.01 0.02 0.05 0.01 -0.01 0.01 -0.07 0.09 12 6 -0.02 0.01 0.02 -0.05 0.01 0.01 0.00 0.07 0.09 13 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.32 0.00 0.26 14 8 0.01 0.00 0.00 0.01 -0.02 -0.01 0.07 0.09 0.03 15 8 0.01 0.00 0.00 -0.01 -0.02 0.01 0.07 -0.09 0.03 16 6 0.00 0.05 0.04 -0.05 0.04 0.05 -0.31 -0.02 -0.27 17 1 -0.48 -0.02 0.35 -0.03 0.06 0.02 -0.37 -0.17 -0.14 18 6 0.00 -0.05 0.04 0.05 0.03 -0.05 -0.31 0.02 -0.27 19 1 -0.48 0.02 0.35 0.03 0.06 -0.02 -0.37 0.17 -0.14 22 23 24 A A A Frequencies -- 1009.2808 1034.4094 1070.6637 Red. masses -- 7.2403 1.6573 1.4770 Frc consts -- 4.3454 1.0448 0.9975 IR Inten -- 101.5815 25.2625 19.5407 Raman Activ -- 0.6988 5.3072 19.9042 Depolar (P) -- 0.7500 0.0428 0.7500 Depolar (U) -- 0.8571 0.0820 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.10 0.00 -0.03 0.00 0.02 2 1 -0.04 -0.01 0.05 -0.02 0.03 -0.13 0.00 -0.03 -0.04 3 6 -0.01 0.00 0.01 -0.06 -0.10 0.00 0.03 0.00 -0.02 4 1 0.04 -0.01 -0.05 -0.02 -0.03 -0.13 0.00 -0.03 0.04 5 6 -0.01 0.00 0.00 0.02 0.12 0.00 0.01 0.00 0.01 6 1 0.05 -0.01 -0.06 -0.09 -0.27 -0.09 -0.17 0.04 0.18 7 1 -0.01 0.01 0.02 0.51 0.12 0.21 -0.04 0.02 0.09 8 6 0.01 0.00 0.00 0.02 -0.12 0.00 -0.01 0.00 -0.01 9 1 0.01 0.01 -0.02 0.51 -0.12 0.21 0.04 0.02 -0.09 10 1 -0.05 -0.02 0.06 -0.09 0.27 -0.09 0.17 0.04 -0.18 11 6 0.01 -0.11 0.05 0.01 0.00 -0.02 -0.06 -0.05 -0.05 12 6 -0.01 -0.11 -0.05 0.01 0.00 -0.02 0.06 -0.05 0.05 13 8 0.00 0.52 0.00 0.00 0.00 0.01 0.00 0.07 0.00 14 8 0.00 -0.16 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.00 -0.16 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 16 6 -0.15 -0.04 -0.14 -0.02 0.00 0.01 0.09 0.02 0.01 17 1 -0.28 0.27 -0.35 0.14 0.08 -0.14 -0.41 -0.19 0.45 18 6 0.15 -0.04 0.14 -0.02 0.00 0.01 -0.09 0.02 -0.01 19 1 0.28 0.27 0.35 0.14 -0.08 -0.14 0.41 -0.19 -0.45 25 26 27 A A A Frequencies -- 1100.4829 1138.4398 1146.3057 Red. masses -- 1.2370 1.3171 2.2415 Frc consts -- 0.8826 1.0058 1.7353 IR Inten -- 90.2190 37.6679 47.4040 Raman Activ -- 30.6577 14.6458 0.7400 Depolar (P) -- 0.1322 0.2460 0.7500 Depolar (U) -- 0.2335 0.3948 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 0.03 0.00 -0.03 -0.01 0.01 0.01 2 1 -0.25 0.12 0.36 -0.05 0.07 0.17 0.00 0.02 0.01 3 6 -0.01 -0.02 -0.07 0.03 0.00 -0.03 0.01 0.01 -0.01 4 1 -0.25 -0.12 0.36 -0.05 -0.07 0.17 0.00 0.02 -0.01 5 6 0.02 0.02 0.05 -0.04 -0.03 0.04 0.03 -0.02 -0.02 6 1 -0.22 0.14 0.31 0.16 0.01 -0.11 -0.16 0.05 0.16 7 1 0.22 -0.01 -0.21 0.12 -0.08 -0.29 -0.16 0.01 0.13 8 6 0.02 -0.02 0.05 -0.04 0.03 0.04 -0.03 -0.02 0.02 9 1 0.22 0.01 -0.21 0.12 0.08 -0.29 0.16 0.01 -0.13 10 1 -0.22 -0.14 0.31 0.16 -0.01 -0.11 0.16 0.05 -0.16 11 6 -0.01 0.00 0.01 -0.02 -0.02 -0.03 0.10 0.09 0.11 12 6 -0.01 0.00 0.01 -0.02 0.02 -0.03 -0.10 0.09 -0.11 13 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 -0.09 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 16 6 0.02 -0.02 -0.03 -0.02 0.06 0.04 -0.06 -0.05 -0.11 17 1 -0.08 -0.13 0.10 0.05 0.45 -0.32 -0.58 0.08 0.05 18 6 0.02 0.02 -0.03 -0.02 -0.06 0.04 0.06 -0.05 0.11 19 1 -0.08 0.13 0.10 0.05 -0.45 -0.32 0.58 0.08 -0.05 28 29 30 A A A Frequencies -- 1162.5323 1186.7007 1200.1125 Red. masses -- 1.2684 1.2842 1.3277 Frc consts -- 1.0100 1.0655 1.1267 IR Inten -- 14.2425 3.3256 86.9602 Raman Activ -- 1.2336 2.3755 4.9997 Depolar (P) -- 0.7500 0.7500 0.5292 Depolar (U) -- 0.8571 0.8571 0.6921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.09 0.02 -0.03 -0.01 -0.01 -0.01 0.02 2 1 0.33 -0.09 -0.53 0.02 -0.04 -0.02 -0.03 -0.09 -0.04 3 6 0.04 0.00 -0.09 -0.02 -0.03 0.01 -0.01 0.01 0.02 4 1 -0.33 -0.09 0.53 -0.02 -0.04 0.02 -0.03 0.09 -0.04 5 6 0.01 0.01 -0.03 -0.05 0.04 0.06 0.04 0.01 -0.04 6 1 0.11 -0.08 -0.16 0.33 -0.13 -0.34 -0.30 0.01 0.24 7 1 -0.08 0.04 0.18 0.32 -0.02 -0.24 -0.12 0.06 0.25 8 6 -0.01 0.01 0.03 0.05 0.04 -0.06 0.04 -0.01 -0.04 9 1 0.08 0.04 -0.18 -0.32 -0.02 0.24 -0.12 -0.06 0.25 10 1 -0.11 -0.08 0.16 -0.33 -0.13 0.34 -0.30 -0.01 0.24 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.02 -0.02 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.04 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 16 6 0.00 -0.01 -0.01 0.03 0.00 -0.04 0.05 0.04 0.00 17 1 0.02 0.00 -0.03 -0.26 -0.03 0.13 -0.33 0.36 -0.07 18 6 0.00 -0.01 0.01 -0.03 0.00 0.04 0.05 -0.04 0.00 19 1 -0.02 0.00 0.03 0.26 -0.03 -0.13 -0.33 -0.36 -0.07 31 32 33 A A A Frequencies -- 1213.0882 1225.8015 1310.5974 Red. masses -- 1.5012 1.5168 4.6490 Frc consts -- 1.3016 1.3428 4.7048 IR Inten -- 0.8773 0.0616 300.7347 Raman Activ -- 12.4984 2.9223 32.2441 Depolar (P) -- 0.1330 0.7500 0.1859 Depolar (U) -- 0.2348 0.8571 0.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.03 -0.01 0.08 -0.03 0.02 0.02 0.01 2 1 0.18 0.49 -0.05 0.15 0.33 -0.03 0.03 0.11 0.06 3 6 -0.09 -0.09 -0.03 0.01 0.08 0.03 0.02 -0.02 0.01 4 1 0.18 -0.48 -0.05 -0.15 0.33 0.03 0.03 -0.11 0.06 5 6 0.07 0.01 0.02 -0.05 -0.11 0.01 0.01 -0.01 -0.02 6 1 0.26 0.26 0.00 0.25 0.16 -0.11 -0.16 0.02 0.13 7 1 -0.25 0.04 0.04 -0.41 -0.13 -0.22 -0.08 0.00 0.05 8 6 0.07 -0.01 0.02 0.05 -0.11 -0.01 0.01 0.01 -0.02 9 1 -0.25 -0.04 0.04 0.41 -0.13 0.22 -0.08 0.00 0.05 10 1 0.26 -0.26 0.00 -0.25 0.16 0.11 -0.16 -0.02 0.13 11 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.23 0.13 0.21 12 6 -0.02 0.01 0.00 0.01 -0.01 0.01 0.23 -0.13 0.21 13 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.15 0.00 -0.13 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.03 16 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.08 0.09 -0.06 17 1 -0.05 0.05 0.00 -0.05 -0.02 0.05 -0.23 0.40 -0.24 18 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.08 -0.09 -0.06 19 1 -0.05 -0.05 0.00 0.05 -0.02 -0.05 -0.23 -0.40 -0.24 34 35 36 A A A Frequencies -- 1399.4445 1413.0758 1460.4318 Red. masses -- 1.6136 1.5797 1.5319 Frc consts -- 1.8619 1.8584 1.9251 IR Inten -- 0.6297 1.6372 3.4177 Raman Activ -- 3.4499 39.7550 1.1797 Depolar (P) -- 0.7500 0.1794 0.7500 Depolar (U) -- 0.8571 0.3042 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.07 0.08 0.07 0.05 0.00 0.00 0.00 2 1 0.30 0.38 0.16 0.24 0.42 0.16 0.02 0.03 0.00 3 6 -0.09 -0.02 -0.07 0.08 -0.07 0.05 0.00 0.00 0.00 4 1 -0.30 0.38 -0.16 0.24 -0.42 0.16 -0.02 0.03 0.00 5 6 -0.10 0.01 -0.07 -0.06 -0.03 -0.07 -0.01 0.00 0.00 6 1 -0.33 -0.30 -0.04 -0.36 -0.17 0.09 -0.02 -0.01 0.00 7 1 0.06 -0.01 -0.04 -0.08 -0.03 -0.03 0.01 0.00 -0.01 8 6 0.10 0.01 0.07 -0.06 0.03 -0.07 0.01 0.00 0.00 9 1 -0.06 -0.01 0.04 -0.08 0.03 -0.03 -0.01 0.00 0.01 10 1 0.33 -0.30 0.04 -0.36 0.17 0.09 0.02 -0.01 0.00 11 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 12 6 0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.01 15 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 16 6 0.00 0.01 -0.01 -0.02 0.03 0.01 0.09 -0.07 0.10 17 1 0.01 -0.03 0.02 0.17 -0.10 0.03 -0.26 0.59 -0.25 18 6 0.00 0.01 0.01 -0.02 -0.03 0.01 -0.09 -0.07 -0.10 19 1 -0.01 -0.03 -0.02 0.17 0.10 0.03 0.25 0.59 0.25 37 38 39 A A A Frequencies -- 1554.6864 1594.7498 1642.5419 Red. masses -- 2.6129 1.2089 1.8694 Frc consts -- 3.7210 1.8114 2.9716 IR Inten -- 3.8637 3.5665 11.0014 Raman Activ -- 44.2942 3.4824 4.8954 Depolar (P) -- 0.3229 0.7500 0.6551 Depolar (U) -- 0.4881 0.8571 0.7916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.01 -0.06 -0.06 -0.03 0.03 0.16 0.01 2 1 -0.26 -0.35 -0.09 0.15 0.36 0.05 -0.20 -0.26 -0.08 3 6 -0.01 -0.09 -0.01 0.06 -0.06 0.03 0.03 -0.16 0.01 4 1 -0.26 0.35 -0.09 -0.15 0.36 -0.05 -0.20 0.26 -0.08 5 6 0.06 -0.03 0.00 -0.02 0.00 -0.02 0.03 -0.02 0.03 6 1 0.01 0.13 0.12 0.13 0.35 0.05 -0.08 -0.29 -0.03 7 1 -0.15 -0.02 0.02 0.31 0.04 0.30 -0.38 -0.05 -0.30 8 6 0.06 0.03 0.00 0.02 0.00 0.02 0.03 0.02 0.03 9 1 -0.15 0.02 0.02 -0.31 0.03 -0.30 -0.38 0.05 -0.30 10 1 0.01 -0.13 0.12 -0.13 0.35 -0.05 -0.08 0.29 -0.03 11 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 -0.05 0.23 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 17 1 0.33 -0.18 0.18 0.01 0.00 0.00 -0.07 0.05 -0.10 18 6 -0.05 -0.23 0.00 0.00 0.00 0.00 0.00 0.10 0.01 19 1 0.33 0.18 0.18 -0.01 0.00 0.00 -0.07 -0.05 -0.10 40 41 42 A A A Frequencies -- 1717.2438 1736.6629 1987.0175 Red. masses -- 1.7461 2.1022 12.7654 Frc consts -- 3.0337 3.7356 29.6952 IR Inten -- 9.3929 14.6529 655.0789 Raman Activ -- 9.2083 15.6169 34.2902 Depolar (P) -- 0.5481 0.7500 0.7500 Depolar (U) -- 0.7081 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.01 0.13 0.09 0.06 0.00 0.00 0.00 2 1 0.09 0.13 0.01 -0.12 -0.39 -0.02 0.00 -0.01 0.00 3 6 -0.05 0.11 -0.01 -0.13 0.09 -0.06 0.00 0.00 0.00 4 1 0.09 -0.13 0.01 0.12 -0.39 0.02 0.00 -0.01 0.00 5 6 0.07 0.08 0.05 -0.11 -0.09 -0.06 -0.01 0.00 0.00 6 1 -0.13 -0.50 -0.09 0.08 0.38 0.01 0.03 0.03 -0.01 7 1 -0.26 0.05 -0.30 0.25 -0.07 0.26 0.05 0.00 0.00 8 6 0.07 -0.08 0.05 0.11 -0.09 0.06 0.01 0.00 0.00 9 1 -0.26 -0.05 -0.30 -0.25 -0.07 -0.26 -0.05 0.00 0.00 10 1 -0.13 0.50 -0.09 -0.08 0.38 -0.01 -0.03 0.03 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.23 0.51 -0.14 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.23 0.51 0.14 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.34 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.34 0.08 16 6 0.00 0.07 -0.01 0.01 0.00 0.00 0.02 -0.05 0.01 17 1 0.02 -0.03 0.07 -0.02 0.00 0.01 -0.05 0.08 -0.05 18 6 0.00 -0.07 -0.01 -0.01 0.00 0.00 -0.02 -0.05 -0.01 19 1 0.02 0.03 0.07 0.02 0.00 -0.01 0.05 0.08 0.05 43 44 45 A A A Frequencies -- 2071.0678 3334.3064 3339.6890 Red. masses -- 12.3972 1.0711 1.0582 Frc consts -- 31.3302 7.0160 6.9542 IR Inten -- 236.3440 1.3485 4.8165 Raman Activ -- 85.0827 30.8390 79.4652 Depolar (P) -- 0.1252 0.7500 0.4328 Depolar (U) -- 0.2226 0.8571 0.6042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 -0.02 0.02 0.01 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.38 0.25 -0.27 -0.15 0.10 -0.10 3 6 0.00 -0.01 0.00 -0.03 -0.02 -0.02 0.01 0.01 0.01 4 1 0.00 0.00 -0.01 0.38 0.25 0.27 -0.15 -0.10 -0.10 5 6 0.00 0.00 0.00 0.02 0.02 0.01 0.02 0.03 0.02 6 1 0.00 -0.01 -0.02 -0.16 0.10 -0.19 -0.25 0.16 -0.30 7 1 -0.03 -0.01 0.00 -0.01 -0.38 0.05 -0.02 -0.52 0.07 8 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.02 9 1 -0.03 0.01 0.00 0.01 -0.38 -0.05 -0.02 0.52 0.07 10 1 0.00 0.01 -0.02 0.16 0.10 0.19 -0.25 -0.16 -0.30 11 6 -0.20 0.54 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.20 -0.54 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.12 0.32 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.12 -0.32 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3341.3199 3358.6671 3419.2939 Red. masses -- 1.0762 1.0928 1.1158 Frc consts -- 7.0794 7.2633 7.6858 IR Inten -- 3.5007 12.5536 2.8515 Raman Activ -- 28.6833 176.4644 1.7252 Depolar (P) -- 0.7500 0.1746 0.7500 Depolar (U) -- 0.8571 0.2973 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.04 0.03 -0.03 0.01 0.00 0.00 2 1 -0.33 0.21 -0.23 0.48 -0.32 0.34 -0.06 0.04 -0.04 3 6 -0.03 -0.01 -0.02 -0.04 -0.03 -0.03 -0.01 0.00 0.00 4 1 0.33 0.21 0.23 0.48 0.32 0.34 0.06 0.04 0.04 5 6 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.06 0.04 6 1 0.24 -0.15 0.29 -0.12 0.08 -0.15 -0.30 0.18 -0.37 7 1 0.01 0.35 -0.05 0.00 -0.09 0.01 0.02 0.47 -0.05 8 6 0.02 -0.02 0.02 0.01 0.00 0.01 -0.02 -0.05 -0.04 9 1 -0.01 0.35 0.05 0.00 0.09 0.01 -0.02 0.47 0.05 10 1 -0.24 -0.15 -0.29 -0.12 -0.08 -0.15 0.30 0.18 0.37 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 49 50 51 A A A Frequencies -- 3423.8664 3466.1668 3483.4511 Red. masses -- 1.1147 1.0910 1.0999 Frc consts -- 7.6991 7.7225 7.8635 IR Inten -- 2.7260 0.7254 1.9030 Raman Activ -- 74.3875 43.6061 74.1323 Depolar (P) -- 0.5539 0.7500 0.1031 Depolar (U) -- 0.7130 0.8571 0.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.31 0.19 -0.38 -0.01 0.01 -0.01 -0.01 0.00 -0.01 7 1 0.02 0.45 -0.05 0.00 0.02 0.00 0.00 0.02 0.00 8 6 0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.45 -0.05 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.31 -0.19 -0.38 0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 17 1 0.01 0.01 0.01 0.26 0.41 0.50 -0.26 -0.42 -0.50 18 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 19 1 0.01 -0.01 0.01 -0.26 0.42 -0.51 -0.26 0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1161.748391589.581172455.59732 X 1.00000 0.00000 0.00304 Y 0.00000 1.00000 -0.00001 Z -0.00304 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07455 0.05449 0.03527 Rotational constants (GHZ): 1.55347 1.13536 0.73495 1 imaginary frequencies ignored. Zero-point vibrational energy 409369.7 (Joules/Mol) 97.84171 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.47 203.97 230.49 243.60 345.10 (Kelvin) 424.38 608.55 632.99 674.90 788.12 917.94 948.29 979.51 1129.99 1151.17 1177.22 1215.60 1274.35 1321.50 1323.32 1452.13 1488.28 1540.44 1583.35 1637.96 1649.28 1672.62 1707.40 1726.69 1745.36 1763.65 1885.65 2013.49 2033.10 2101.23 2236.84 2294.49 2363.25 2470.73 2498.67 2858.87 2979.80 4797.32 4805.06 4807.41 4832.37 4919.60 4926.17 4987.03 5011.90 Zero-point correction= 0.155921 (Hartree/Particle) Thermal correction to Energy= 0.164525 Thermal correction to Enthalpy= 0.165469 Thermal correction to Gibbs Free Energy= 0.121638 Sum of electronic and zero-point Energies= -528.963902 Sum of electronic and thermal Energies= -528.955298 Sum of electronic and thermal Enthalpies= -528.954354 Sum of electronic and thermal Free Energies= -528.998185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.241 32.574 92.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 29.896 Vibrational 101.463 26.612 21.387 Vibration 1 0.597 1.972 4.365 Vibration 2 0.615 1.911 2.780 Vibration 3 0.622 1.891 2.547 Vibration 4 0.625 1.880 2.443 Vibration 5 0.657 1.779 1.804 Vibration 6 0.689 1.683 1.445 Vibration 7 0.785 1.420 0.882 Vibration 8 0.800 1.383 0.827 Vibration 9 0.826 1.319 0.740 Vibration 10 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.112341D-55 -55.949461 -128.828394 Total V=0 0.587389D+16 15.768925 36.309293 Vib (Bot) 0.199983D-69 -69.699006 -160.487893 Vib (Bot) 1 0.328279D+01 0.516244 1.188695 Vib (Bot) 2 0.143365D+01 0.156442 0.360220 Vib (Bot) 3 0.126187D+01 0.101015 0.232596 Vib (Bot) 4 0.119052D+01 0.075738 0.174394 Vib (Bot) 5 0.817533D+00 -0.087495 -0.201464 Vib (Bot) 6 0.646580D+00 -0.189378 -0.436059 Vib (Bot) 7 0.414194D+00 -0.382796 -0.881421 Vib (Bot) 8 0.392945D+00 -0.405668 -0.934085 Vib (Bot) 9 0.359867D+00 -0.443858 -1.022020 Vib (Bot) 10 0.287106D+00 -0.541958 -1.247904 Vib (V=0) 0.104563D+03 2.019380 4.649793 Vib (V=0) 1 0.382065D+01 0.582138 1.340421 Vib (V=0) 2 0.201833D+01 0.304993 0.702273 Vib (V=0) 3 0.185732D+01 0.268887 0.619135 Vib (V=0) 4 0.179126D+01 0.253158 0.582918 Vib (V=0) 5 0.145831D+01 0.163850 0.377279 Vib (V=0) 6 0.131735D+01 0.119702 0.275624 Vib (V=0) 7 0.114927D+01 0.060424 0.139130 Vib (V=0) 8 0.113593D+01 0.055351 0.127451 Vib (V=0) 9 0.111604D+01 0.047679 0.109786 Vib (V=0) 10 0.107657D+01 0.032041 0.073777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.762294D+06 5.882122 13.544087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008942 -0.000006454 0.000011012 2 1 -0.000000855 0.000001147 -0.000001648 3 6 0.000005180 0.000000200 0.000009839 4 1 0.000000580 -0.000002202 -0.000001361 5 6 -0.000001740 0.000009859 -0.000006906 6 1 -0.000000172 -0.000004005 -0.000005060 7 1 0.000001639 0.000003423 0.000001035 8 6 -0.000003026 -0.000007986 0.000005035 9 1 0.000001940 -0.000002442 0.000000339 10 1 -0.000002610 0.000005430 -0.000008194 11 6 0.000006247 0.000008313 0.000003679 12 6 0.000000562 -0.000021810 0.000011040 13 8 0.000000961 -0.000006435 0.000004184 14 8 0.000000061 0.000008693 -0.000002956 15 8 -0.000001274 -0.000002692 -0.000002112 16 6 -0.000007967 0.000019173 -0.000024740 17 1 0.000004655 -0.000005731 0.000003611 18 6 0.000003078 0.000007405 0.000003817 19 1 0.000001684 -0.000003886 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024740 RMS 0.000007108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012894 RMS 0.000002758 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03192 0.00094 0.00517 0.00611 0.01021 Eigenvalues --- 0.01036 0.01069 0.01481 0.01611 0.01904 Eigenvalues --- 0.01934 0.02334 0.02345 0.02458 0.02853 Eigenvalues --- 0.03210 0.03295 0.03563 0.03854 0.07212 Eigenvalues --- 0.07515 0.07958 0.08272 0.10180 0.10961 Eigenvalues --- 0.11867 0.13821 0.14805 0.14896 0.16548 Eigenvalues --- 0.19966 0.22179 0.25532 0.27299 0.29045 Eigenvalues --- 0.30049 0.30646 0.32552 0.32728 0.35528 Eigenvalues --- 0.35601 0.36353 0.36517 0.39263 0.39654 Eigenvalues --- 0.39692 0.49125 0.51533 0.54136 1.02585 Eigenvalues --- 1.04065 Eigenvectors required to have negative eigenvalues: R14 R8 R11 R16 R15 1 -0.39629 -0.39628 -0.25538 -0.25538 -0.20300 R9 D9 D14 D5 D18 1 -0.20296 0.17530 -0.17529 0.17192 -0.17190 Angle between quadratic step and forces= 81.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013939 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 R2 2.63870 0.00000 0.00000 0.00000 0.00000 2.63870 R3 2.58505 0.00001 0.00000 0.00004 0.00004 2.58510 R4 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 R5 2.58508 0.00001 0.00000 0.00002 0.00002 2.58510 R6 2.02417 0.00000 0.00000 0.00002 0.00002 2.02419 R7 2.02766 0.00000 0.00000 0.00001 0.00001 2.02766 R8 4.21040 0.00000 0.00000 -0.00015 -0.00015 4.21025 R9 4.70043 0.00000 0.00000 0.00010 0.00010 4.70053 R10 4.59008 0.00000 0.00000 -0.00008 -0.00008 4.59000 R11 5.05617 0.00000 0.00000 -0.00017 -0.00017 5.05600 R12 2.02766 0.00000 0.00000 0.00001 0.00001 2.02766 R13 2.02417 0.00001 0.00000 0.00002 0.00002 2.02419 R14 4.21015 0.00000 0.00000 0.00011 0.00011 4.21025 R15 4.70057 0.00000 0.00000 -0.00004 -0.00004 4.70053 R16 5.05590 0.00000 0.00000 0.00010 0.00010 5.05600 R17 4.58997 0.00000 0.00000 0.00003 0.00003 4.59000 R18 2.63728 -0.00001 0.00000 -0.00002 -0.00002 2.63726 R19 2.24855 0.00000 0.00000 0.00000 0.00000 2.24856 R20 2.80988 -0.00001 0.00000 -0.00003 -0.00003 2.80985 R21 2.63727 0.00000 0.00000 0.00000 0.00000 2.63726 R22 2.24855 0.00001 0.00000 0.00001 0.00001 2.24856 R23 2.80987 -0.00001 0.00000 -0.00002 -0.00002 2.80985 R24 2.01058 0.00001 0.00000 0.00002 0.00002 2.01060 R25 2.60003 -0.00001 0.00000 0.00000 0.00000 2.60003 R26 2.01061 0.00000 0.00000 -0.00001 -0.00001 2.01060 A1 2.06415 0.00000 0.00000 0.00002 0.00002 2.06417 A2 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07718 A3 2.12185 0.00000 0.00000 -0.00002 -0.00002 2.12183 A4 2.06414 0.00000 0.00000 0.00003 0.00003 2.06417 A5 2.12184 0.00000 0.00000 -0.00001 -0.00001 2.12183 A6 2.07719 0.00000 0.00000 -0.00001 -0.00001 2.07718 A7 2.10498 0.00000 0.00000 -0.00003 -0.00003 2.10496 A8 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A9 1.73195 0.00000 0.00000 0.00003 0.00003 1.73198 A10 1.62459 0.00000 0.00000 -0.00006 -0.00006 1.62453 A11 2.00296 0.00000 0.00000 0.00002 0.00002 2.00298 A12 1.94548 0.00000 0.00000 0.00004 0.00004 1.94553 A13 1.48366 0.00000 0.00000 0.00005 0.00005 1.48371 A14 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A15 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A16 1.73195 0.00000 0.00000 0.00003 0.00003 1.73198 A17 1.62442 0.00000 0.00000 0.00011 0.00011 1.62453 A18 2.00297 0.00000 0.00000 0.00001 0.00001 2.00298 A19 1.48378 0.00000 0.00000 -0.00007 -0.00007 1.48371 A20 1.94559 0.00000 0.00000 -0.00006 -0.00006 1.94553 A21 2.13792 0.00000 0.00000 0.00000 0.00000 2.13792 A22 1.85830 0.00000 0.00000 -0.00001 -0.00001 1.85829 A23 2.28670 0.00000 0.00000 0.00001 0.00001 2.28671 A24 2.13793 0.00000 0.00000 -0.00001 -0.00001 2.13792 A25 1.85828 0.00000 0.00000 0.00001 0.00001 1.85829 A26 2.28672 0.00000 0.00000 0.00000 0.00000 2.28671 A27 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A28 1.63261 0.00000 0.00000 0.00008 0.00008 1.63270 A29 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A30 0.71706 0.00000 0.00000 0.00000 0.00000 0.71706 A31 1.51445 0.00000 0.00000 0.00014 0.00014 1.51460 A32 1.31955 0.00000 0.00000 -0.00013 -0.00013 1.31942 A33 2.30413 0.00000 0.00000 -0.00001 -0.00001 2.30411 A34 1.29420 0.00000 0.00000 0.00002 0.00002 1.29422 A35 2.02203 0.00000 0.00000 -0.00011 -0.00011 2.02192 A36 1.71270 0.00000 0.00000 0.00009 0.00009 1.71280 A37 2.09620 0.00000 0.00000 -0.00002 -0.00002 2.09617 A38 1.88396 0.00000 0.00000 0.00003 0.00003 1.88398 A39 2.20622 0.00000 0.00000 0.00000 0.00000 2.20622 A40 1.63277 0.00000 0.00000 -0.00008 -0.00008 1.63270 A41 1.90294 0.00000 0.00000 0.00000 0.00000 1.90293 A42 0.71703 0.00000 0.00000 0.00003 0.00003 0.71706 A43 1.29424 0.00000 0.00000 -0.00002 -0.00002 1.29422 A44 1.71291 0.00000 0.00000 -0.00011 -0.00011 1.71280 A45 2.02174 0.00000 0.00000 0.00018 0.00018 2.02192 A46 1.51474 0.00000 0.00000 -0.00014 -0.00014 1.51460 A47 2.30409 0.00000 0.00000 0.00002 0.00002 2.30411 A48 1.31924 0.00000 0.00000 0.00018 0.00018 1.31942 A49 1.88401 0.00000 0.00000 -0.00003 -0.00003 1.88398 A50 2.09615 0.00000 0.00000 0.00003 0.00003 2.09617 A51 2.20625 0.00000 0.00000 -0.00003 -0.00003 2.20622 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.92577 0.00000 0.00000 -0.00009 -0.00009 -2.92586 D3 2.92594 0.00000 0.00000 -0.00007 -0.00007 2.92586 D4 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D5 -2.80549 0.00000 0.00000 0.00002 0.00002 -2.80548 D6 -0.06987 0.00000 0.00000 -0.00001 -0.00001 -0.06988 D7 1.86292 0.00000 0.00000 -0.00002 -0.00002 1.86290 D8 1.43150 0.00000 0.00000 0.00002 0.00002 1.43151 D9 0.55335 0.00000 0.00000 0.00006 0.00006 0.55341 D10 -2.99421 0.00000 0.00000 0.00003 0.00003 -2.99418 D11 -1.06142 0.00000 0.00000 0.00002 0.00002 -1.06140 D12 -1.49284 0.00000 0.00000 0.00005 0.00005 -1.49278 D13 2.99417 0.00000 0.00000 0.00001 0.00001 2.99418 D14 -0.55344 0.00000 0.00000 0.00003 0.00003 -0.55341 D15 1.06141 0.00000 0.00000 -0.00001 -0.00001 1.06140 D16 1.49276 0.00000 0.00000 0.00003 0.00003 1.49278 D17 0.06994 0.00000 0.00000 -0.00006 -0.00006 0.06988 D18 2.80551 0.00000 0.00000 -0.00004 -0.00004 2.80548 D19 -1.86283 0.00000 0.00000 -0.00007 -0.00007 -1.86290 D20 -1.43148 0.00000 0.00000 -0.00004 -0.00004 -1.43151 D21 2.83158 0.00000 0.00000 0.00018 0.00018 2.83176 D22 0.90539 0.00000 0.00000 0.00025 0.00025 0.90563 D23 -2.83195 -0.00001 0.00000 0.00019 0.00019 -2.83176 D24 -0.90588 0.00000 0.00000 0.00025 0.00025 -0.90563 D25 -3.01191 0.00000 0.00000 0.00000 0.00000 -3.01192 D26 0.15169 0.00000 0.00000 0.00003 0.00003 0.15172 D27 1.85192 0.00000 0.00000 0.00007 0.00007 1.85200 D28 2.23653 0.00000 0.00000 0.00009 0.00009 2.23662 D29 1.54263 0.00000 0.00000 0.00014 0.00014 1.54277 D30 -2.80214 0.00000 0.00000 0.00003 0.00003 -2.80211 D31 -0.09082 0.00000 0.00000 0.00004 0.00004 -0.09078 D32 -1.26506 0.00000 0.00000 0.00011 0.00011 -1.26495 D33 -0.88045 0.00000 0.00000 0.00012 0.00012 -0.88033 D34 -1.57436 0.00000 0.00000 0.00018 0.00018 -1.57418 D35 0.36406 0.00000 0.00000 0.00006 0.00006 0.36412 D36 3.07538 0.00000 0.00000 0.00007 0.00007 3.07545 D37 3.01202 0.00000 0.00000 -0.00010 -0.00010 3.01192 D38 -0.15164 0.00000 0.00000 -0.00008 -0.00008 -0.15172 D39 -1.85214 0.00000 0.00000 0.00014 0.00014 -1.85200 D40 -1.54300 0.00000 0.00000 0.00023 0.00023 -1.54277 D41 -2.23676 0.00000 0.00000 0.00014 0.00014 -2.23662 D42 0.09068 0.00000 0.00000 0.00010 0.00010 0.09078 D43 2.80208 0.00000 0.00000 0.00003 0.00003 2.80211 D44 1.26478 0.00000 0.00000 0.00017 0.00017 1.26495 D45 1.57393 0.00000 0.00000 0.00025 0.00025 1.57418 D46 0.88016 0.00000 0.00000 0.00017 0.00017 0.88033 D47 -3.07558 0.00000 0.00000 0.00013 0.00013 -3.07545 D48 -0.36418 0.00000 0.00000 0.00006 0.00006 -0.36412 D49 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D50 -0.42735 0.00000 0.00000 -0.00025 -0.00025 -0.42760 D51 0.03286 0.00000 0.00000 -0.00042 -0.00042 0.03244 D52 -1.75208 0.00000 0.00000 -0.00019 -0.00019 -1.75227 D53 1.85439 0.00000 0.00000 -0.00013 -0.00013 1.85426 D54 -0.03203 0.00000 0.00000 -0.00041 -0.00041 -0.03244 D55 -0.45967 0.00000 0.00000 -0.00037 -0.00037 -0.46004 D56 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D57 -1.78440 0.00000 0.00000 -0.00031 -0.00031 -1.78471 D58 1.82207 0.00000 0.00000 -0.00026 -0.00026 1.82181 D59 0.42784 0.00000 0.00000 -0.00024 -0.00024 0.42760 D60 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D61 0.46041 0.00000 0.00000 -0.00037 -0.00037 0.46004 D62 -1.32453 0.00000 0.00000 -0.00014 -0.00014 -1.32467 D63 2.28194 0.00000 0.00000 -0.00008 -0.00008 2.28186 D64 1.75245 0.00000 0.00000 -0.00019 -0.00019 1.75227 D65 1.32481 0.00000 0.00000 -0.00014 -0.00014 1.32467 D66 1.78503 0.00000 0.00000 -0.00031 -0.00031 1.78471 D67 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D68 -2.67663 0.00000 0.00000 -0.00003 -0.00003 -2.67666 D69 -1.85408 0.00000 0.00000 -0.00018 -0.00018 -1.85426 D70 -2.28172 0.00000 0.00000 -0.00014 -0.00014 -2.28186 D71 -1.82151 0.00000 0.00000 -0.00031 -0.00031 -1.82181 D72 2.67673 0.00000 0.00000 -0.00008 -0.00008 2.67666 D73 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.902238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,5) 1.368 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0737 -DE/DX = 0.0 ! ! R5 R(3,8) 1.368 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0711 -DE/DX = 0.0 ! ! R7 R(5,7) 1.073 -DE/DX = 0.0 ! ! R8 R(5,18) 2.228 -DE/DX = 0.0 ! ! R9 R(5,19) 2.4874 -DE/DX = 0.0 ! ! R10 R(6,18) 2.429 -DE/DX = 0.0 ! ! R11 R(7,18) 2.6756 -DE/DX = 0.0 ! ! R12 R(8,9) 1.073 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0711 -DE/DX = 0.0 ! ! R14 R(8,16) 2.2279 -DE/DX = 0.0 ! ! R15 R(8,17) 2.4874 -DE/DX = 0.0 ! ! R16 R(9,16) 2.6755 -DE/DX = 0.0 ! ! R17 R(10,16) 2.4289 -DE/DX = 0.0 ! ! R18 R(11,13) 1.3956 -DE/DX = 0.0 ! ! R19 R(11,15) 1.1899 -DE/DX = 0.0 ! ! R20 R(11,16) 1.4869 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3956 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1899 -DE/DX = 0.0 ! ! R23 R(12,18) 1.4869 -DE/DX = 0.0 ! ! R24 R(16,17) 1.064 -DE/DX = 0.0 ! ! R25 R(16,18) 1.3759 -DE/DX = 0.0 ! ! R26 R(18,19) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2669 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0147 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5728 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2666 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.5723 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.0143 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.6066 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7769 -DE/DX = 0.0 ! ! A9 A(1,5,18) 99.2334 -DE/DX = 0.0 ! ! A10 A(1,5,19) 93.0824 -DE/DX = 0.0 ! ! A11 A(6,5,7) 114.7614 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.4679 -DE/DX = 0.0 ! ! A13 A(7,5,19) 85.0073 -DE/DX = 0.0 ! ! A14 A(3,8,9) 120.7768 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.6052 -DE/DX = 0.0 ! ! A16 A(3,8,16) 99.2334 -DE/DX = 0.0 ! ! A17 A(3,8,17) 93.0726 -DE/DX = 0.0 ! ! A18 A(9,8,10) 114.7619 -DE/DX = 0.0 ! ! A19 A(9,8,17) 85.0145 -DE/DX = 0.0 ! ! A20 A(10,8,17) 111.474 -DE/DX = 0.0 ! ! A21 A(13,11,15) 122.4939 -DE/DX = 0.0 ! ! A22 A(13,11,16) 106.4729 -DE/DX = 0.0 ! ! A23 A(15,11,16) 131.0184 -DE/DX = 0.0 ! ! A24 A(13,12,14) 122.4941 -DE/DX = 0.0 ! ! A25 A(13,12,18) 106.4717 -DE/DX = 0.0 ! ! A26 A(14,12,18) 131.0193 -DE/DX = 0.0 ! ! A27 A(11,13,12) 110.4094 -DE/DX = 0.0 ! ! A28 A(8,16,11) 93.5419 -DE/DX = 0.0 ! ! A29 A(8,16,18) 109.0299 -DE/DX = 0.0 ! ! A30 A(9,16,10) 41.0848 -DE/DX = 0.0 ! ! A31 A(9,16,11) 86.7719 -DE/DX = 0.0 ! ! A32 A(9,16,17) 75.6047 -DE/DX = 0.0 ! ! A33 A(9,16,18) 132.0168 -DE/DX = 0.0 ! ! A34 A(10,16,11) 74.152 -DE/DX = 0.0 ! ! A35 A(10,16,17) 115.8536 -DE/DX = 0.0 ! ! A36 A(10,16,18) 98.1305 -DE/DX = 0.0 ! ! A37 A(11,16,17) 120.1031 -DE/DX = 0.0 ! ! A38 A(11,16,18) 107.9427 -DE/DX = 0.0 ! ! A39 A(17,16,18) 126.407 -DE/DX = 0.0 ! ! A40 A(5,18,12) 93.5509 -DE/DX = 0.0 ! ! A41 A(5,18,16) 109.0302 -DE/DX = 0.0 ! ! A42 A(6,18,7) 41.0828 -DE/DX = 0.0 ! ! A43 A(6,18,12) 74.1544 -DE/DX = 0.0 ! ! A44 A(6,18,16) 98.1425 -DE/DX = 0.0 ! ! A45 A(6,18,19) 115.8372 -DE/DX = 0.0 ! ! A46 A(7,18,12) 86.7885 -DE/DX = 0.0 ! ! A47 A(7,18,16) 132.0148 -DE/DX = 0.0 ! ! A48 A(7,18,19) 75.587 -DE/DX = 0.0 ! ! A49 A(12,18,16) 107.9459 -DE/DX = 0.0 ! ! A50 A(12,18,19) 120.1003 -DE/DX = 0.0 ! ! A51 A(16,18,19) 126.4086 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0018 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -167.6342 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 167.6437 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0077 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -160.743 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -4.0034 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) 106.7373 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) 82.0188 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 31.7048 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -171.5555 -DE/DX = 0.0 ! ! D11 D(3,1,5,18) -60.8149 -DE/DX = 0.0 ! ! D12 D(3,1,5,19) -85.5333 -DE/DX = 0.0 ! ! D13 D(1,3,8,9) 171.5534 -DE/DX = 0.0 ! ! D14 D(1,3,8,10) -31.7097 -DE/DX = 0.0 ! ! D15 D(1,3,8,16) 60.8141 -DE/DX = 0.0 ! ! D16 D(1,3,8,17) 85.5286 -DE/DX = 0.0 ! ! D17 D(4,3,8,9) 4.0072 -DE/DX = 0.0 ! ! D18 D(4,3,8,10) 160.7441 -DE/DX = 0.0 ! ! D19 D(4,3,8,16) -106.7321 -DE/DX = 0.0 ! ! D20 D(4,3,8,17) -82.0175 -DE/DX = 0.0 ! ! D21 D(1,5,18,12) 162.2376 -DE/DX = 0.0 ! ! D22 D(1,5,18,16) 51.8749 -DE/DX = 0.0 ! ! D23 D(3,8,16,11) -162.2588 -DE/DX = 0.0 ! ! D24 D(3,8,16,18) -51.9031 -DE/DX = 0.0 ! ! D25 D(15,11,13,12) -172.57 -DE/DX = 0.0 ! ! D26 D(16,11,13,12) 8.6911 -DE/DX = 0.0 ! ! D27 D(13,11,16,8) 106.1074 -DE/DX = 0.0 ! ! D28 D(13,11,16,9) 128.144 -DE/DX = 0.0 ! ! D29 D(13,11,16,10) 88.3862 -DE/DX = 0.0 ! ! D30 D(13,11,16,17) -160.5506 -DE/DX = 0.0 ! ! D31 D(13,11,16,18) -5.2034 -DE/DX = 0.0 ! ! D32 D(15,11,16,8) -72.4828 -DE/DX = 0.0 ! ! D33 D(15,11,16,9) -50.4462 -DE/DX = 0.0 ! ! D34 D(15,11,16,10) -90.204 -DE/DX = 0.0 ! ! D35 D(15,11,16,17) 20.8592 -DE/DX = 0.0 ! ! D36 D(15,11,16,18) 176.2064 -DE/DX = 0.0 ! ! D37 D(14,12,13,11) 172.5762 -DE/DX = 0.0 ! ! D38 D(18,12,13,11) -8.6881 -DE/DX = 0.0 ! ! D39 D(13,12,18,5) -106.1198 -DE/DX = 0.0 ! ! D40 D(13,12,18,6) -88.4071 -DE/DX = 0.0 ! ! D41 D(13,12,18,7) -128.1572 -DE/DX = 0.0 ! ! D42 D(13,12,18,16) 5.1954 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 160.5473 -DE/DX = 0.0 ! ! D44 D(14,12,18,5) 72.4668 -DE/DX = 0.0 ! ! D45 D(14,12,18,6) 90.1795 -DE/DX = 0.0 ! ! D46 D(14,12,18,7) 50.4294 -DE/DX = 0.0 ! ! D47 D(14,12,18,16) -176.218 -DE/DX = 0.0 ! ! D48 D(14,12,18,19) -20.8661 -DE/DX = 0.0 ! ! D49 D(8,16,18,5) 0.0165 -DE/DX = 0.0 ! ! D50 D(8,16,18,6) -24.4855 -DE/DX = 0.0 ! ! D51 D(8,16,18,7) 1.8828 -DE/DX = 0.0 ! ! D52 D(8,16,18,12) -100.3868 -DE/DX = 0.0 ! ! D53 D(8,16,18,19) 106.2487 -DE/DX = 0.0 ! ! D54 D(9,16,18,5) -1.8352 -DE/DX = 0.0 ! ! D55 D(9,16,18,6) -26.3373 -DE/DX = 0.0 ! ! D56 D(9,16,18,7) 0.031 -DE/DX = 0.0 ! ! D57 D(9,16,18,12) -102.2386 -DE/DX = 0.0 ! ! D58 D(9,16,18,19) 104.397 -DE/DX = 0.0 ! ! D59 D(10,16,18,5) 24.5133 -DE/DX = 0.0 ! ! D60 D(10,16,18,6) 0.0112 -DE/DX = 0.0 ! ! D61 D(10,16,18,7) 26.3795 -DE/DX = 0.0 ! ! D62 D(10,16,18,12) -75.8901 -DE/DX = 0.0 ! ! D63 D(10,16,18,19) 130.7454 -DE/DX = 0.0 ! ! D64 D(11,16,18,5) 100.4082 -DE/DX = 0.0 ! ! D65 D(11,16,18,6) 75.9062 -DE/DX = 0.0 ! ! D66 D(11,16,18,7) 102.2745 -DE/DX = 0.0 ! ! D67 D(11,16,18,12) 0.0049 -DE/DX = 0.0 ! ! D68 D(11,16,18,19) -153.3596 -DE/DX = 0.0 ! ! D69 D(17,16,18,5) -106.231 -DE/DX = 0.0 ! ! D70 D(17,16,18,6) -130.7331 -DE/DX = 0.0 ! ! D71 D(17,16,18,7) -104.3648 -DE/DX = 0.0 ! ! D72 D(17,16,18,12) 153.3656 -DE/DX = 0.0 ! ! D73 D(17,16,18,19) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C8H8O3|JL5810|12-Mar-2013|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene ma leic anhydrideTS HF 3-21G optimisation frequency||0,1|C,-0.3100315218, 2.6593209201,0.6421587379|H,-0.4421860337,3.043062725,1.6361900224|C,0 .1492691567,1.3489412733,0.4948148156|H,0.3515962417,0.7783222095,1.38 15365618|C,-0.3525110766,3.5265135928,-0.4149423489|H,-0.5320452786,3. 1674533158,-1.4080165747|H,-0.5783578573,4.5646540501,-0.2647250303|C, 0.5781224098,0.8719022578,-0.7134272196|H,1.0525153189,-0.087641983,-0 .7878233356|H,0.1468768626,1.2311209051,-1.6257519392|C,2.3306003677,1 .9758868407,-2.5283354758|C,1.576402534,4.1268459174,-2.2869464581|O,1 .7903706247,3.0815834419,-3.1865524798|O,1.2436689838,5.2140735083,-2. 6377128665|O,2.7171367485,1.0120952066,-3.1092955118|C,2.2676311627,2. 2787386206,-1.0739408226|H,2.884634306,1.7454750058,-0.3906136902|C,1. 8149752715,3.5699217384,-0.9290634358|H,2.0164751052,4.2219000311,-0.1 127606424||Version=EM64W-G09RevC.01|State=1-A|HF=-529.1198227|RMSD=1.6 81e-009|RMSF=7.108e-006|ZeroPoint=0.1559207|Thermal=0.1645248|Dipole=- 0.3578965,-0.392088,2.375175|DipoleDeriv=-0.4153939,0.0984067,0.070431 ,0.2669962,0.0884825,-0.0643389,-0.2147764,0.136665,0.181493,0.1838678 ,0.0066922,-0.0241483,0.0484801,0.0564068,-0.058645,0.0506282,-0.04056 52,-0.0652514,-0.0483702,-0.2215628,-0.0127395,-0.3438785,-0.2429845,0 .0330672,-0.1391921,-0.312253,0.1461628,0.1579659,0.0930472,-0.0533965 ,0.0361303,0.0560865,0.0524197,0.0064413,0.0815292,-0.0390274,-0.19161 59,-0.1012466,0.094813,-0.1855865,0.0417546,0.0960189,0.3441183,0.0178 747,-0.1596736,0.1666507,0.0579125,-0.0401509,0.0135249,0.0190715,-0.0 64541,-0.0434904,-0.0412202,-0.0142604,0.099917,0.0574496,-0.0003583,0 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474,-0.00000465,0.00000573,-0.00000361,-0.00000308,-0.00000740,-0.0000 0382,-0.00000168,0.00000389,0.00000061|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:05:44 2013.