Entering Link 1 = C:\G09W\l1.exe PID= 100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicendofreezeam 1.chk ------------------------------------------------- # opt=(calcfc,modredundant) am1 geom=connectivity ------------------------------------------------- 1/10=4,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Maleic endo freeze AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.33783 -0.71753 -0.95506 C 1.3095 1.31104 0.36358 C 0.97809 -1.31512 -0.05995 C -0.30112 0.80604 -0.96259 H -0.3378 -1.16111 -1.94048 H -0.07873 1.31287 -1.8823 C 1.0041 0.48745 1.5555 H 0.86777 0.94949 2.51332 C 0.86907 -0.81549 1.35774 H 0.62956 -1.49781 2.14836 H 0.95286 -2.39474 -0.09856 H 1.2327 2.37799 0.45033 C 2.29018 -0.78013 -0.69492 H 2.28255 -0.98093 -1.76029 H 3.11894 -1.32736 -0.26591 C 2.48551 0.75124 -0.43742 H 2.5862 1.28713 -1.3715 H 3.39431 0.91185 0.13311 C -1.624 -1.04475 -0.21698 O -2.07126 -2.1135 0.05805 O -2.23364 0.1329 0.15373 C -1.54823 1.26222 -0.29436 O -1.97011 2.35968 -0.10233 The following ModRedundant input section has been read: B 1 3 2.2000 F B 2 4 2.2000 F Iteration 1 RMS(Cart)= 0.03336500 RMS(Int)= 0.06456404 Iteration 2 RMS(Cart)= 0.02890108 RMS(Int)= 0.04911505 Iteration 3 RMS(Cart)= 0.02706766 RMS(Int)= 0.03533863 Iteration 4 RMS(Cart)= 0.02529872 RMS(Int)= 0.02412996 Iteration 5 RMS(Cart)= 0.02361000 RMS(Int)= 0.01809576 Iteration 6 RMS(Cart)= 0.00512308 RMS(Int)= 0.01786038 Iteration 7 RMS(Cart)= 0.00006080 RMS(Int)= 0.01786034 Iteration 8 RMS(Cart)= 0.00000451 RMS(Int)= 0.01786034 Iteration 9 RMS(Cart)= 0.00000029 RMS(Int)= 0.01786034 Iteration 1 RMS(Cart)= 0.01193171 RMS(Int)= 0.00272926 Iteration 2 RMS(Cart)= 0.00182780 RMS(Int)= 0.00290084 Iteration 3 RMS(Cart)= 0.00027999 RMS(Int)= 0.00295522 Iteration 4 RMS(Cart)= 0.00004289 RMS(Int)= 0.00296413 Iteration 5 RMS(Cart)= 0.00000657 RMS(Int)= 0.00296551 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00296572 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.00296576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2 frozen, calculate D2E/DX2 analyt! ! R2 R(1,4) 1.5293 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2 frozen, calculate D2E/DX2 analyt! ! R6 R(2,7) 1.4852 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.5324 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4979 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0806 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5463 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4885 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3202 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0715 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.56 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0816 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1908 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.3783 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.3991 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1914 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 105.3236 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 110.9046 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 110.3022 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 115.1428 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 104.7353 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 110.1591 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 117.9078 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 112.5111 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 117.1993 calculate D2E/DX2 analytically ! ! A10 A(1,3,9) 106.1127 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 111.7372 calculate D2E/DX2 analytically ! ! A12 A(1,3,13) 105.8593 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 111.0007 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 111.961 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.0165 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 118.9705 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 105.6693 calculate D2E/DX2 analytically ! ! A18 A(6,4,22) 114.4738 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 120.4116 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 116.4433 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 123.0591 calculate D2E/DX2 analytically ! ! A22 A(3,9,7) 115.6692 calculate D2E/DX2 analytically ! ! A23 A(3,9,10) 120.8776 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 123.2788 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 110.4638 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 107.9038 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 110.6315 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.3356 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.1271 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 111.3255 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 110.0607 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 109.5625 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 109.0208 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 110.5316 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 110.0375 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 107.5784 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 128.9274 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 108.1352 calculate D2E/DX2 analytically ! ! A39 A(20,19,21) 122.8979 calculate D2E/DX2 analytically ! ! A40 A(19,21,22) 113.1399 calculate D2E/DX2 analytically ! ! A41 A(4,22,21) 108.1714 calculate D2E/DX2 analytically ! ! A42 A(4,22,23) 130.5989 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 121.2189 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,9) 60.9368 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,11) -177.9477 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,13) -58.1894 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -173.8767 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,11) -52.7613 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 66.997 calculate D2E/DX2 analytically ! ! D7 D(19,1,3,9) -51.5562 calculate D2E/DX2 analytically ! ! D8 D(19,1,3,11) 69.5592 calculate D2E/DX2 analytically ! ! D9 D(19,1,3,13) -170.6825 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 110.6165 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,22) -119.0597 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -11.8832 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,22) 118.4406 calculate D2E/DX2 analytically ! ! D14 D(19,1,4,6) -133.0201 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,22) -2.6964 calculate D2E/DX2 analytically ! ! D16 D(3,1,19,20) -64.237 calculate D2E/DX2 analytically ! ! D17 D(3,1,19,21) 113.4946 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) -177.108 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) 0.6236 calculate D2E/DX2 analytically ! ! D20 D(5,1,19,20) 58.5211 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -123.7473 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -9.2336 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) 167.4959 calculate D2E/DX2 analytically ! ! D24 D(16,2,7,8) 131.9729 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,9) -51.2976 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,13) 50.0641 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,17) 171.8004 calculate D2E/DX2 analytically ! ! D28 D(7,2,16,18) -70.7143 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,13) -168.4339 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,17) -46.6976 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,18) 70.7878 calculate D2E/DX2 analytically ! ! D32 D(1,3,9,7) -62.7364 calculate D2E/DX2 analytically ! ! D33 D(1,3,9,10) 112.6168 calculate D2E/DX2 analytically ! ! D34 D(11,3,9,7) 175.6752 calculate D2E/DX2 analytically ! ! D35 D(11,3,9,10) -8.9716 calculate D2E/DX2 analytically ! ! D36 D(13,3,9,7) 52.2996 calculate D2E/DX2 analytically ! ! D37 D(13,3,9,10) -132.3472 calculate D2E/DX2 analytically ! ! D38 D(1,3,13,14) -53.3924 calculate D2E/DX2 analytically ! ! D39 D(1,3,13,15) -170.4432 calculate D2E/DX2 analytically ! ! D40 D(1,3,13,16) 67.5516 calculate D2E/DX2 analytically ! ! D41 D(9,3,13,14) -168.5833 calculate D2E/DX2 analytically ! ! D42 D(9,3,13,15) 74.3659 calculate D2E/DX2 analytically ! ! D43 D(9,3,13,16) -47.6393 calculate D2E/DX2 analytically ! ! D44 D(11,3,13,14) 67.4881 calculate D2E/DX2 analytically ! ! D45 D(11,3,13,15) -49.5626 calculate D2E/DX2 analytically ! ! D46 D(11,3,13,16) -171.5679 calculate D2E/DX2 analytically ! ! D47 D(1,4,22,21) 3.877 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,23) -177.3357 calculate D2E/DX2 analytically ! ! D49 D(6,4,22,21) 136.7515 calculate D2E/DX2 analytically ! ! D50 D(6,4,22,23) -44.4612 calculate D2E/DX2 analytically ! ! D51 D(2,7,9,3) -1.6584 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,10) -176.8876 calculate D2E/DX2 analytically ! ! D53 D(8,7,9,3) 174.9762 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) -0.2531 calculate D2E/DX2 analytically ! ! D55 D(3,13,16,2) -1.6732 calculate D2E/DX2 analytically ! ! D56 D(3,13,16,17) -122.8312 calculate D2E/DX2 analytically ! ! D57 D(3,13,16,18) 118.4923 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) 120.061 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -1.0971 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) -119.7736 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) -121.6478 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 117.1942 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -1.4824 calculate D2E/DX2 analytically ! ! D64 D(1,19,21,22) 1.921 calculate D2E/DX2 analytically ! ! D65 D(20,19,21,22) 179.8194 calculate D2E/DX2 analytically ! ! D66 D(19,21,22,4) -3.7369 calculate D2E/DX2 analytically ! ! D67 D(19,21,22,23) 177.3398 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530988 -0.650903 -1.061848 2 6 0 1.290746 1.206898 0.344057 3 6 0 1.197459 -1.407879 0.069282 4 6 0 -0.417662 0.873001 -1.001251 5 1 0 -0.553911 -1.070387 -2.057516 6 1 0 -0.175870 1.412421 -1.897254 7 6 0 1.071257 0.428469 1.589783 8 1 0 0.893718 0.931417 2.519888 9 6 0 1.042286 -0.885458 1.464569 10 1 0 0.843481 -1.549657 2.281485 11 1 0 1.238459 -2.487712 0.062381 12 1 0 1.116771 2.265531 0.375969 13 6 0 2.447811 -0.826261 -0.630249 14 1 0 2.430718 -1.055982 -1.689652 15 1 0 3.319386 -1.309791 -0.209572 16 6 0 2.512102 0.721219 -0.443739 17 1 0 2.544687 1.218013 -1.403959 18 1 0 3.412710 0.993448 0.096801 19 6 0 -1.818792 -0.970951 -0.330636 20 8 0 -2.295181 -2.034226 -0.084698 21 8 0 -2.383094 0.216204 0.084071 22 6 0 -1.652326 1.340947 -0.313929 23 8 0 -2.035152 2.443082 -0.072908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.957484 0.000000 3 C 2.200000 2.630829 0.000000 4 C 1.529313 2.200000 2.992837 0.000000 5 H 1.080669 3.788976 2.775693 2.216081 0.000000 6 H 2.254178 2.686388 3.702350 1.073433 2.516532 7 C 3.280760 1.485248 2.387472 3.021250 4.265036 8 H 4.166817 2.228848 3.401475 3.757866 5.201488 9 C 2.985464 2.386469 1.497941 3.362127 3.871321 10 H 3.724890 3.398863 2.244826 4.270376 4.583594 11 H 2.787239 3.705700 1.080633 3.894668 3.116948 12 H 3.645273 1.073308 3.687073 2.488043 4.454366 13 C 3.015009 2.534128 1.546287 3.352025 3.332721 14 H 3.054494 3.249020 2.176835 3.508296 3.007249 15 H 3.998236 3.279574 2.142418 4.399644 4.298214 16 C 3.394875 1.532389 2.554317 2.986197 3.900586 17 H 3.615200 2.151290 3.298602 3.009438 3.907074 18 H 4.427089 2.146957 3.267180 3.986474 4.963324 19 C 1.515104 3.855835 3.073859 2.411027 2.142878 20 O 2.445563 4.852586 3.551697 3.580100 2.802323 21 O 2.344206 3.813944 3.931695 2.339280 3.096388 22 C 2.405047 3.018706 3.977960 1.488550 3.171930 23 O 3.579561 3.572620 5.029900 2.437878 4.298512 6 7 8 9 10 6 H 0.000000 7 C 3.831830 0.000000 8 H 4.570179 1.072182 0.000000 9 C 4.250413 1.320197 2.106372 0.000000 10 H 5.222533 2.107917 2.493008 1.071464 0.000000 11 H 4.588195 3.296213 4.224763 2.138184 2.441388 12 H 2.750684 2.202320 2.534956 3.334565 4.273328 13 C 3.674331 2.897894 3.927850 2.523345 3.402260 14 H 3.595888 3.847911 4.902281 3.450498 4.304994 15 H 4.740836 3.363526 4.284487 2.857970 3.520371 16 C 3.132996 2.509372 3.383258 2.895412 3.920207 17 H 2.771744 3.428829 4.266663 3.861380 4.912901 18 H 4.126706 2.833831 3.495786 3.319637 4.223881 19 C 3.291496 3.741493 4.370607 3.378733 3.774357 20 O 4.433533 4.494625 5.074247 3.854683 3.960407 21 O 3.198190 3.774224 4.145146 3.853915 4.284587 22 C 2.166091 3.445960 3.831524 3.921845 4.617447 23 O 2.801327 4.058693 4.193567 4.786819 5.456341 11 12 13 14 15 11 H 0.000000 12 H 4.765129 0.000000 13 C 2.168568 3.513306 0.000000 14 H 2.557529 4.126220 1.084158 0.000000 15 H 2.406598 4.239964 1.081856 1.744932 0.000000 16 C 3.489350 2.236910 1.560005 2.171950 2.198077 17 H 4.193898 2.510852 2.187937 2.294703 2.901122 18 H 4.104513 2.639595 2.184256 2.890656 2.325400 19 C 3.435376 4.426244 4.279557 4.462342 5.150761 20 O 3.565654 5.508316 4.924711 5.085957 5.662487 21 O 4.519655 4.066202 4.993459 5.285578 5.910429 22 C 4.812159 2.999785 4.648438 4.930429 5.635177 23 O 5.920098 3.188673 5.576396 5.899263 6.540169 16 17 18 19 20 16 C 0.000000 17 H 1.081614 0.000000 18 H 1.085075 1.748192 0.000000 19 C 4.651115 4.998353 5.604479 0.000000 20 O 5.552599 5.978447 6.463728 1.190792 0.000000 21 O 4.949401 5.244128 5.847702 1.378316 2.258462 22 C 4.212288 4.337994 5.093529 2.317944 3.443487 23 O 4.876458 4.924167 5.639986 3.430577 4.484869 21 22 23 21 O 0.000000 22 C 1.399097 0.000000 23 O 2.259356 1.191364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451653 0.721664 -0.988655 2 6 0 -1.271320 -1.305201 0.303589 3 6 0 -1.427471 1.302998 -0.003291 4 6 0 0.491842 -0.805273 -0.913512 5 1 0 0.507634 1.133920 -1.986030 6 1 0 0.376582 -1.373499 -1.816891 7 6 0 -1.229718 -0.499017 1.550304 8 1 0 -1.073252 -0.973908 2.498760 9 6 0 -1.326929 0.809836 1.407563 10 1 0 -1.261095 1.497106 2.226930 11 1 0 -1.579012 2.372625 -0.029787 12 1 0 -0.992018 -2.339724 0.364761 13 6 0 -2.553656 0.589316 -0.786470 14 1 0 -2.478979 0.811769 -1.844930 15 1 0 -3.500209 0.982622 -0.440407 16 6 0 -2.472084 -0.955041 -0.581718 17 1 0 -2.379338 -1.459579 -1.533941 18 1 0 -3.378667 -1.315511 -0.106789 19 6 0 1.639531 1.179332 -0.167055 20 8 0 1.983353 2.288183 0.097943 21 8 0 2.289754 0.060415 0.307276 22 6 0 1.711696 -1.137152 -0.127642 23 8 0 2.186530 -2.191672 0.158486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295955 0.7366806 0.5818376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.4736719115 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.224083170735E-01 A.U. after 15 cycles Convg = 0.3834D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.32D-02 Max=1.29D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.74D-03 Max=2.56D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.61D-04 Max=7.30D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.40D-04 Max=1.63D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.18D-05 Max=4.40D-04 LinEq1: Iter= 5 NonCon= 38 RMS=5.94D-06 Max=9.94D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.14D-06 Max=1.32D-05 LinEq1: Iter= 7 NonCon= 0 RMS=1.84D-07 Max=1.97D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54155 -1.46672 -1.44097 -1.38971 -1.20202 Alpha occ. eigenvalues -- -1.19520 -1.14259 -0.97766 -0.88196 -0.87113 Alpha occ. eigenvalues -- -0.84316 -0.78458 -0.67128 -0.66894 -0.65743 Alpha occ. eigenvalues -- -0.64570 -0.63662 -0.60005 -0.57995 -0.56228 Alpha occ. eigenvalues -- -0.55541 -0.54014 -0.53494 -0.52051 -0.51187 Alpha occ. eigenvalues -- -0.48092 -0.47272 -0.45576 -0.45181 -0.43918 Alpha occ. eigenvalues -- -0.42176 -0.41658 -0.37307 -0.35047 Alpha virt. eigenvalues -- -0.02919 -0.02056 0.03084 0.06048 0.06612 Alpha virt. eigenvalues -- 0.06845 0.11017 0.11445 0.11727 0.11848 Alpha virt. eigenvalues -- 0.12088 0.12817 0.13075 0.13385 0.14500 Alpha virt. eigenvalues -- 0.14813 0.15485 0.15550 0.15992 0.16200 Alpha virt. eigenvalues -- 0.16350 0.16550 0.16888 0.18137 0.19209 Alpha virt. eigenvalues -- 0.21488 0.23220 0.23781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.020201 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.035008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254860 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861008 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853511 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.152652 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854222 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142191 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852750 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.884242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872795 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148995 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.905784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.903447 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.145476 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.905752 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901066 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.666965 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255722 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.281067 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.656640 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254309 Mulliken atomic charges: 1 1 C -0.191338 2 C -0.020201 3 C -0.035008 4 C -0.254860 5 H 0.138992 6 H 0.146489 7 C -0.152652 8 H 0.145778 9 C -0.142191 10 H 0.147250 11 H 0.115758 12 H 0.127205 13 C -0.148995 14 H 0.094216 15 H 0.096553 16 C -0.145476 17 H 0.094248 18 H 0.098934 19 C 0.333035 20 O -0.255722 21 O -0.281067 22 C 0.343360 23 O -0.254309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052346 2 C 0.107005 3 C 0.080750 4 C -0.108371 7 C -0.006874 9 C 0.005059 13 C 0.041774 16 C 0.047706 19 C 0.333035 20 O -0.255722 21 O -0.281067 22 C 0.343360 23 O -0.254309 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.191338 2 C -0.020201 3 C -0.035008 4 C -0.254860 5 H 0.138992 6 H 0.146489 7 C -0.152652 8 H 0.145778 9 C -0.142191 10 H 0.147250 11 H 0.115758 12 H 0.127205 13 C -0.148995 14 H 0.094216 15 H 0.096553 16 C -0.145476 17 H 0.094248 18 H 0.098934 19 C 0.333035 20 O -0.255722 21 O -0.281067 22 C 0.343360 23 O -0.254309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052346 2 C 0.107005 3 C 0.080750 4 C -0.108371 5 H 0.000000 6 H 0.000000 7 C -0.006874 8 H 0.000000 9 C 0.005059 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.041774 14 H 0.000000 15 H 0.000000 16 C 0.047706 17 H 0.000000 18 H 0.000000 19 C 0.333035 20 O -0.255722 21 O -0.281067 22 C 0.343360 23 O -0.254309 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8160 Y= -0.3651 Z= -1.5266 Tot= 6.0241 N-N= 4.574736719115D+02 E-N=-8.174359994268D+02 KE=-4.689722399132D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.357 -5.678 102.241 -15.182 -0.294 63.442 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033519163 0.039039982 0.036994196 2 6 -0.014542150 -0.030667535 -0.011823810 3 6 -0.001243968 0.036302362 0.004906928 4 6 0.034176454 -0.057396731 0.038878627 5 1 0.017453930 -0.012356441 -0.008323744 6 1 0.014594601 0.007834534 -0.008781377 7 6 -0.000159346 0.052125105 -0.041360616 8 1 -0.002959226 0.013317188 0.014458127 9 6 -0.005046009 -0.037045224 -0.058506155 10 1 -0.003433315 -0.015640857 0.011294214 11 1 -0.015734479 -0.016464108 -0.012216104 12 1 -0.001668134 0.017617881 0.000272843 13 6 -0.052698819 0.033452600 0.019126696 14 1 -0.003454813 -0.005189572 -0.023240109 15 1 0.020749896 -0.009078092 0.012978405 16 6 -0.049046784 -0.031374999 0.014777000 17 1 -0.000713903 0.010063960 -0.023907044 18 1 0.018722075 0.005360992 0.014398076 19 6 0.075504683 0.049625263 -0.023244299 20 8 -0.040685416 -0.051852693 0.019538125 21 8 -0.042327570 0.011468417 0.021520253 22 6 0.052281141 -0.063064324 -0.016794790 23 8 -0.033288009 0.053922292 0.019054558 ------------------------------------------------------------------- Cartesian Forces: Max 0.075504683 RMS 0.029997639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081234296 RMS 0.017001690 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00447 0.00834 0.01150 0.01306 Eigenvalues --- 0.01499 0.02006 0.02225 0.02634 0.02777 Eigenvalues --- 0.02899 0.03214 0.03235 0.03628 0.03812 Eigenvalues --- 0.03899 0.04028 0.04292 0.04364 0.05003 Eigenvalues --- 0.05834 0.06901 0.07171 0.07271 0.07728 Eigenvalues --- 0.08074 0.08705 0.10268 0.10678 0.10922 Eigenvalues --- 0.12650 0.13564 0.15013 0.17065 0.18140 Eigenvalues --- 0.20535 0.22927 0.25439 0.28813 0.30627 Eigenvalues --- 0.31490 0.32890 0.33515 0.37137 0.37614 Eigenvalues --- 0.37777 0.37830 0.38867 0.39557 0.39957 Eigenvalues --- 0.40722 0.41569 0.41721 0.42105 0.42438 Eigenvalues --- 0.44265 0.45786 0.61472 0.84660 1.32893 Eigenvalues --- 1.339901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.06365393D-02 EMin= 1.60368392D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.04751843 RMS(Int)= 0.00133122 Iteration 2 RMS(Cart)= 0.00137677 RMS(Int)= 0.00061936 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00061936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061936 Iteration 1 RMS(Cart)= 0.00005468 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001355 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.08123 0.00000 0.00000 0.00000 4.15740 R2 2.88998 -0.05556 0.00000 -0.11952 -0.11932 2.77067 R3 2.04217 0.01210 0.00000 0.01953 0.01953 2.06170 R4 2.86313 -0.00379 0.00000 -0.02389 -0.02385 2.83929 R5 4.15740 -0.06251 0.00000 0.00000 0.00000 4.15740 R6 2.80671 -0.03294 0.00000 -0.07152 -0.07164 2.73507 R7 2.02826 0.01766 0.00000 0.02988 0.02988 2.05813 R8 2.89580 -0.02567 0.00000 -0.04952 -0.04968 2.84611 R9 2.83070 -0.03505 0.00000 -0.08200 -0.08188 2.74882 R10 2.04210 0.01593 0.00000 0.02632 0.02632 2.06842 R11 2.92206 -0.02955 0.00000 -0.06253 -0.06244 2.85962 R12 2.02849 0.01455 0.00000 0.02492 0.02492 2.05341 R13 2.81295 0.00513 0.00000 -0.00209 -0.00206 2.81089 R14 2.02613 0.01928 0.00000 0.02942 0.02942 2.05555 R15 2.49481 0.05681 0.00000 0.05639 0.05640 2.55121 R16 2.02477 0.01894 0.00000 0.03015 0.03015 2.05492 R17 2.04876 0.02386 0.00000 0.03969 0.03969 2.08846 R18 2.04441 0.02582 0.00000 0.04400 0.04400 2.08841 R19 2.94798 -0.01071 0.00000 -0.03426 -0.03437 2.91361 R20 2.04395 0.02582 0.00000 0.04200 0.04200 2.08596 R21 2.05049 0.02406 0.00000 0.04115 0.04115 2.09164 R22 2.25027 0.06661 0.00000 0.03629 0.03629 2.28656 R23 2.60464 0.01321 0.00000 0.02807 0.02798 2.63262 R24 2.64391 0.00197 0.00000 0.00857 0.00847 2.65238 R25 2.25135 0.06444 0.00000 0.03585 0.03585 2.28720 A1 1.83824 -0.00804 0.00000 -0.00880 -0.00902 1.82922 A2 1.93565 -0.00436 0.00000 -0.05814 -0.05731 1.87834 A3 1.92514 -0.00407 0.00000 -0.03182 -0.03167 1.89347 A4 2.00962 0.00432 0.00000 0.03670 0.03522 2.04484 A5 1.82798 0.00556 0.00000 0.01423 0.01364 1.84162 A6 1.92264 0.00624 0.00000 0.04696 0.04482 1.96746 A7 2.05788 0.00217 0.00000 0.01138 0.01108 2.06896 A8 1.96369 -0.00096 0.00000 0.03031 0.02858 1.99226 A9 2.04551 0.00389 0.00000 0.00302 0.00235 2.04787 A10 1.85202 -0.00241 0.00000 -0.03373 -0.03330 1.81871 A11 1.95018 -0.00707 0.00000 -0.04417 -0.04288 1.90730 A12 1.84759 -0.00687 0.00000 -0.04725 -0.04682 1.80077 A13 1.93733 0.00608 0.00000 0.04201 0.03942 1.97675 A14 1.95409 -0.00010 0.00000 0.03318 0.03089 1.98498 A15 1.92015 0.00911 0.00000 0.04216 0.03916 1.95931 A16 2.07643 -0.00200 0.00000 0.01767 0.01676 2.09318 A17 1.84428 0.00385 0.00000 0.01231 0.01207 1.85635 A18 1.99794 0.00453 0.00000 0.02538 0.02439 2.02233 A19 2.10158 -0.00407 0.00000 -0.00372 -0.00323 2.09835 A20 2.03232 -0.00197 0.00000 0.00472 0.00371 2.03602 A21 2.14779 0.00633 0.00000 -0.00068 -0.00019 2.14759 A22 2.01881 0.00211 0.00000 0.01825 0.01745 2.03626 A23 2.10971 -0.00607 0.00000 -0.01135 -0.01096 2.09875 A24 2.15162 0.00435 0.00000 -0.00637 -0.00600 2.14562 A25 1.92796 -0.00369 0.00000 -0.00712 -0.00706 1.92090 A26 1.88328 -0.00340 0.00000 -0.00445 -0.00423 1.87905 A27 1.93088 0.01011 0.00000 0.02270 0.02222 1.95310 A28 1.87336 0.00321 0.00000 0.00325 0.00315 1.87651 A29 1.90463 -0.00129 0.00000 0.00317 0.00331 1.90794 A30 1.94300 -0.00525 0.00000 -0.01845 -0.01831 1.92468 A31 1.92092 0.01087 0.00000 0.02138 0.02063 1.94155 A32 1.91223 -0.00373 0.00000 -0.00217 -0.00207 1.91016 A33 1.90277 -0.00345 0.00000 -0.00747 -0.00712 1.89565 A34 1.92914 -0.00147 0.00000 -0.00076 -0.00042 1.92872 A35 1.92052 -0.00548 0.00000 -0.01308 -0.01305 1.90747 A36 1.87760 0.00297 0.00000 0.00146 0.00132 1.87892 A37 2.25021 0.01418 0.00000 0.04822 0.04813 2.29833 A38 1.88732 0.00982 0.00000 0.01790 0.01810 1.90541 A39 2.14497 -0.02398 0.00000 -0.06598 -0.06609 2.07888 A40 1.97466 -0.02899 0.00000 -0.05807 -0.05797 1.91669 A41 1.88795 0.00985 0.00000 0.01478 0.01496 1.90291 A42 2.27938 0.01207 0.00000 0.03597 0.03587 2.31526 A43 2.11567 -0.02192 0.00000 -0.05075 -0.05084 2.06483 D1 1.06355 -0.00119 0.00000 -0.00525 -0.00510 1.05845 D2 -3.10577 0.00061 0.00000 -0.00104 -0.00120 -3.10698 D3 -1.01560 0.00345 0.00000 -0.00387 -0.00382 -1.01942 D4 -3.03472 -0.00382 0.00000 -0.00110 -0.00125 -3.03598 D5 -0.92086 -0.00202 0.00000 0.00312 0.00264 -0.91822 D6 1.16932 0.00082 0.00000 0.00029 0.00002 1.16934 D7 -0.89983 -0.00166 0.00000 -0.00289 -0.00248 -0.90231 D8 1.21404 0.00014 0.00000 0.00132 0.00141 1.21545 D9 -2.97897 0.00298 0.00000 -0.00150 -0.00121 -2.98018 D10 1.93062 -0.00515 0.00000 -0.03306 -0.03335 1.89727 D11 -2.07798 0.00331 0.00000 0.02959 0.02958 -2.04841 D12 -0.20740 0.00356 0.00000 0.02424 0.02459 -0.18281 D13 2.06718 0.01202 0.00000 0.08688 0.08752 2.15470 D14 -2.32164 -0.01075 0.00000 -0.06633 -0.06686 -2.38850 D15 -0.04706 -0.00229 0.00000 -0.00369 -0.00394 -0.05100 D16 -1.12115 -0.00416 0.00000 -0.00193 -0.00182 -1.12297 D17 1.98085 -0.00393 0.00000 0.00039 0.00065 1.98151 D18 -3.09112 0.00407 0.00000 0.01497 0.01566 -3.07546 D19 0.01088 0.00429 0.00000 0.01730 0.01814 0.02902 D20 1.02139 -0.00818 0.00000 -0.06500 -0.06592 0.95546 D21 -2.15980 -0.00796 0.00000 -0.06268 -0.06345 -2.22324 D22 -0.16116 0.00024 0.00000 0.00130 0.00106 -0.16010 D23 2.92336 0.00595 0.00000 0.00721 0.00682 2.93018 D24 2.30336 0.00856 0.00000 0.06284 0.06300 2.36636 D25 -0.89531 0.01427 0.00000 0.06875 0.06876 -0.82655 D26 0.87378 -0.00833 0.00000 -0.05882 -0.05927 0.81451 D27 2.99848 -0.00558 0.00000 -0.04741 -0.04768 2.95080 D28 -1.23420 -0.00613 0.00000 -0.05123 -0.05136 -1.28556 D29 -2.93973 -0.00077 0.00000 0.00564 0.00535 -2.93437 D30 -0.81503 0.00198 0.00000 0.01704 0.01694 -0.79809 D31 1.23548 0.00142 0.00000 0.01322 0.01326 1.24874 D32 -1.09496 -0.00526 0.00000 -0.01594 -0.01553 -1.11049 D33 1.96553 0.00009 0.00000 -0.00918 -0.00896 1.95657 D34 3.06611 0.00135 0.00000 0.03479 0.03567 3.10178 D35 -0.15658 0.00671 0.00000 0.04155 0.04224 -0.11435 D36 0.91280 -0.01489 0.00000 -0.07498 -0.07549 0.83731 D37 -2.30989 -0.00954 0.00000 -0.06822 -0.06892 -2.37881 D38 -0.93187 -0.00034 0.00000 -0.00013 -0.00020 -0.93208 D39 -2.97479 -0.00018 0.00000 0.00249 0.00233 -2.97246 D40 1.17900 0.00226 0.00000 0.01413 0.01406 1.19306 D41 -2.94233 0.00655 0.00000 0.05067 0.05159 -2.89075 D42 1.29793 0.00671 0.00000 0.05329 0.05412 1.35205 D43 -0.83146 0.00915 0.00000 0.06493 0.06585 -0.76561 D44 1.17789 -0.00789 0.00000 -0.05797 -0.05864 1.11925 D45 -0.86503 -0.00773 0.00000 -0.05534 -0.05610 -0.92113 D46 -2.99442 -0.00529 0.00000 -0.04370 -0.04437 -3.03880 D47 0.06767 0.00035 0.00000 -0.00988 -0.01030 0.05737 D48 -3.09509 0.00019 0.00000 -0.01074 -0.01113 -3.10622 D49 2.38676 0.00467 0.00000 0.04548 0.04563 2.43239 D50 -0.77599 0.00451 0.00000 0.04463 0.04480 -0.73119 D51 -0.02894 0.00101 0.00000 0.00494 0.00496 -0.02399 D52 -3.08727 -0.00395 0.00000 -0.00178 -0.00159 -3.08887 D53 3.05391 0.00650 0.00000 0.01092 0.01079 3.06470 D54 -0.00442 0.00154 0.00000 0.00420 0.00424 -0.00018 D55 -0.02920 -0.00065 0.00000 -0.00306 -0.00313 -0.03233 D56 -2.14381 -0.00218 0.00000 -0.01392 -0.01405 -2.15786 D57 2.06808 -0.00151 0.00000 -0.00706 -0.00733 2.06075 D58 2.09546 0.00037 0.00000 0.00469 0.00477 2.10023 D59 -0.01915 -0.00116 0.00000 -0.00617 -0.00615 -0.02530 D60 -2.09044 -0.00049 0.00000 0.00069 0.00057 -2.08988 D61 -2.12315 0.00034 0.00000 -0.00045 -0.00029 -2.12344 D62 2.04542 -0.00119 0.00000 -0.01131 -0.01121 2.03422 D63 -0.02587 -0.00052 0.00000 -0.00445 -0.00449 -0.03036 D64 0.03353 -0.00516 0.00000 -0.02681 -0.02675 0.00678 D65 3.13844 -0.00397 0.00000 -0.02166 -0.02179 3.11665 D66 -0.06522 0.00401 0.00000 0.02543 0.02520 -0.04003 D67 3.09516 0.00371 0.00000 0.02504 0.02478 3.11994 Item Value Threshold Converged? Maximum Force 0.066612 0.000450 NO RMS Force 0.014641 0.000300 NO Maximum Displacement 0.172412 0.001800 NO RMS Displacement 0.047678 0.001200 NO Predicted change in Energy=-3.861516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502834 -0.639324 -1.068838 2 6 0 1.306333 1.228859 0.358530 3 6 0 1.206576 -1.407389 0.083548 4 6 0 -0.380150 0.819772 -0.993662 5 1 0 -0.462675 -1.092049 -2.060662 6 1 0 -0.086740 1.385253 -1.873935 7 6 0 1.036093 0.463754 1.557017 8 1 0 0.826473 0.972077 2.495564 9 6 0 1.000278 -0.879149 1.423066 10 1 0 0.759172 -1.549066 2.244989 11 1 0 1.205889 -2.501288 0.045449 12 1 0 1.146773 2.305976 0.381726 13 6 0 2.399892 -0.809717 -0.629684 14 1 0 2.355430 -1.047936 -1.707952 15 1 0 3.308719 -1.287337 -0.220729 16 6 0 2.472040 0.719633 -0.447788 17 1 0 2.489141 1.225363 -1.428813 18 1 0 3.408534 0.981181 0.081068 19 6 0 -1.766207 -0.975155 -0.328184 20 8 0 -2.279519 -2.035548 -0.052194 21 8 0 -2.363643 0.202769 0.114940 22 6 0 -1.593748 1.306303 -0.284439 23 8 0 -1.987210 2.414461 0.002061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966576 0.000000 3 C 2.200000 2.652427 0.000000 4 C 1.466173 2.200000 2.939103 0.000000 5 H 1.091003 3.790579 2.735594 2.190972 0.000000 6 H 2.218159 2.636098 3.647363 1.086619 2.512612 7 C 3.237313 1.447338 2.387750 2.939126 4.213601 8 H 4.131420 2.205248 3.409422 3.695110 5.165435 9 C 2.920008 2.381304 1.454614 3.260750 3.784431 10 H 3.660838 3.402203 2.211802 4.171128 4.498934 11 H 2.761934 3.744611 1.094563 3.824227 3.034100 12 H 3.674252 1.089117 3.725797 2.536136 4.483542 13 C 2.940699 2.515598 1.513247 3.242892 3.212740 14 H 2.957212 3.248808 2.158367 3.388502 2.840434 15 H 3.958174 3.267466 2.127440 4.317996 4.200822 16 C 3.329015 1.506099 2.531391 2.905683 3.807375 17 H 3.543805 2.143279 3.295997 2.930306 3.805634 18 H 4.387154 2.134849 3.248675 3.941475 4.885852 19 C 1.502485 3.843144 3.032126 2.363425 2.171253 20 O 2.477825 4.866558 3.544837 3.556236 2.867936 21 O 2.360733 3.818498 3.916639 2.354556 3.165987 22 C 2.364495 2.971511 3.916804 1.487457 3.191611 23 O 3.560309 3.518543 4.981309 2.473285 4.344495 6 7 8 9 10 6 H 0.000000 7 C 3.725769 0.000000 8 H 4.482990 1.087751 0.000000 9 C 4.144797 1.350042 2.146509 0.000000 10 H 5.127507 2.145095 2.534459 1.087418 0.000000 11 H 4.523287 3.332438 4.267468 2.138092 2.438085 12 H 2.730804 2.187999 2.519958 3.354232 4.299224 13 C 3.542512 2.874603 3.926527 2.485463 3.391511 14 H 3.451399 3.832216 4.907923 3.415875 4.292425 15 H 4.626550 3.375133 4.317956 2.863141 3.556467 16 C 3.004047 2.479246 3.381559 2.867452 3.915605 17 H 2.618943 3.406844 4.269585 3.844334 4.918036 18 H 4.025202 2.841590 3.535098 3.325881 4.254859 19 C 3.283517 3.671149 4.299681 3.275597 3.650771 20 O 4.452966 4.453017 5.018373 3.777660 3.840229 21 O 3.246257 3.702150 4.054140 3.767985 4.166295 22 C 2.191759 3.319174 3.701026 3.797466 4.481893 23 O 2.861891 3.919632 4.026765 4.668212 5.318165 11 12 13 14 15 11 H 0.000000 12 H 4.819373 0.000000 13 C 2.177811 3.507249 0.000000 14 H 2.551096 4.132352 1.105164 0.000000 15 H 2.442626 4.236609 1.105138 1.782668 0.000000 16 C 3.495820 2.227309 1.541818 2.173917 2.186210 17 H 4.208101 2.499546 2.188178 2.294273 2.906000 18 H 4.120741 2.638378 2.174820 2.902919 2.290680 19 C 3.361850 4.444687 4.180270 4.347062 5.085654 20 O 3.517743 5.547665 4.871657 5.019927 5.640623 21 O 4.478651 4.100936 4.926547 5.211224 5.874418 22 C 4.737567 2.992253 4.532758 4.812987 5.546639 23 O 5.861941 3.158760 5.480976 5.811270 6.465277 16 17 18 19 20 16 C 0.000000 17 H 1.103841 0.000000 18 H 1.106850 1.784558 0.000000 19 C 4.566109 4.915451 5.547313 0.000000 20 O 5.506799 5.938750 6.439904 1.209997 0.000000 21 O 4.895676 5.194073 5.824526 1.393124 2.246124 22 C 4.111143 4.241006 5.026145 2.288385 3.419384 23 O 4.791630 4.847585 5.583421 3.412829 4.459929 21 22 23 21 O 0.000000 22 C 1.403577 0.000000 23 O 2.246336 1.210334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429981 0.715032 -1.000950 2 6 0 -1.296128 -1.312276 0.307157 3 6 0 -1.402956 1.325633 0.051432 4 6 0 0.426529 -0.749882 -0.940308 5 1 0 0.410255 1.172548 -1.991191 6 1 0 0.234164 -1.329274 -1.839219 7 6 0 -1.162373 -0.539052 1.523308 8 1 0 -0.966260 -1.037231 2.470176 9 6 0 -1.232073 0.803378 1.398262 10 1 0 -1.097105 1.483021 2.236323 11 1 0 -1.492249 2.416058 0.018766 12 1 0 -1.047975 -2.372392 0.334560 13 6 0 -2.497576 0.637047 -0.734426 14 1 0 -2.409958 0.888773 -1.806967 15 1 0 -3.465925 1.032710 -0.377939 16 6 0 -2.451120 -0.894684 -0.564590 17 1 0 -2.367746 -1.390372 -1.547346 18 1 0 -3.391734 -1.239051 -0.093661 19 6 0 1.614747 1.148318 -0.184826 20 8 0 2.019697 2.245253 0.126369 21 8 0 2.282234 0.020338 0.287314 22 6 0 1.632961 -1.139886 -0.162524 23 8 0 2.100893 -2.213911 0.141478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426039 0.7609421 0.5975099 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.9096652143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.161941183395E-01 A.U. after 15 cycles Convg = 0.3906D-08 -V/T = 0.9997 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 0.024980915 0.009211328 0.024167235 2 6 -0.018810481 -0.013442719 -0.012520185 3 6 -0.007608876 0.015645696 0.000086986 4 6 0.025708860 -0.016165950 0.024420694 5 1 0.015003949 -0.010290176 -0.000187707 6 1 0.010696424 0.005176409 -0.000698987 7 6 -0.001459966 0.020948899 -0.018563607 8 1 -0.003465046 0.004927138 0.005624780 9 6 -0.005041567 -0.013089909 -0.026428450 10 1 -0.003328185 -0.005820457 0.004628558 11 1 -0.012834655 -0.006267215 -0.010611935 12 1 -0.001120986 0.007361028 -0.001000153 13 6 -0.026021215 0.018177233 0.002805091 14 1 -0.001337018 -0.002573507 -0.009765775 15 1 0.009416782 -0.003639328 0.004768438 16 6 -0.023345258 -0.015307695 0.002378584 17 1 0.000240365 0.003655263 -0.010366928 18 1 0.008138183 0.003111930 0.005552665 19 6 0.034141863 0.011977599 -0.004866429 20 8 -0.016798655 -0.016200999 0.007030211 21 8 -0.017691274 0.004866749 0.008436616 22 6 0.023621988 -0.019947089 -0.002303185 23 8 -0.013086148 0.017685774 0.007413485 ------------------------------------------------------------------- Cartesian Forces: Max 0.034141863 RMS 0.013490676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062340373 RMS 0.009272734 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-02 DEPred=-3.86D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.0454D-01 1.2331D+00 Trust test= 1.00D+00 RLast= 4.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00446 0.00834 0.01150 0.01306 Eigenvalues --- 0.01498 0.02002 0.02224 0.02631 0.02776 Eigenvalues --- 0.02886 0.03204 0.03216 0.03626 0.03811 Eigenvalues --- 0.03896 0.04022 0.04289 0.04361 0.04996 Eigenvalues --- 0.05775 0.06897 0.07137 0.07251 0.07724 Eigenvalues --- 0.08063 0.08694 0.10242 0.10677 0.10921 Eigenvalues --- 0.12641 0.13559 0.14996 0.17039 0.18114 Eigenvalues --- 0.20513 0.22904 0.25543 0.28835 0.30715 Eigenvalues --- 0.31977 0.33069 0.34363 0.37080 0.37656 Eigenvalues --- 0.37789 0.37832 0.38898 0.39550 0.40013 Eigenvalues --- 0.40701 0.41537 0.41720 0.42088 0.42395 Eigenvalues --- 0.44228 0.45965 0.61729 0.83158 1.32394 Eigenvalues --- 1.329841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74044052D-02 EMin= 1.60361465D-03 Quartic linear search produced a step of 1.02383. Iteration 1 RMS(Cart)= 0.09954744 RMS(Int)= 0.00812628 Iteration 2 RMS(Cart)= 0.00752277 RMS(Int)= 0.00439375 Iteration 3 RMS(Cart)= 0.00008192 RMS(Int)= 0.00439287 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00439287 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00439287 Iteration 1 RMS(Cart)= 0.00022288 RMS(Int)= 0.00005079 Iteration 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.00005404 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00005510 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00005527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.06234 0.00000 0.00000 0.00000 4.15740 R2 2.77067 -0.01847 -0.12216 0.02494 -0.09461 2.67606 R3 2.06170 0.00499 0.01999 -0.01498 0.00502 2.06671 R4 2.83929 -0.00167 -0.02441 -0.00436 -0.02794 2.81135 R5 4.15740 -0.05034 0.00000 0.00000 0.00000 4.15740 R6 2.73507 -0.01314 -0.07335 -0.00678 -0.08111 2.65396 R7 2.05813 0.00742 0.03059 -0.00814 0.02245 2.08058 R8 2.84611 -0.00876 -0.05087 0.01470 -0.03779 2.80832 R9 2.74882 -0.01386 -0.08383 -0.01219 -0.09467 2.65415 R10 2.06842 0.00664 0.02695 -0.01400 0.01295 2.08138 R11 2.85962 -0.01005 -0.06392 0.01078 -0.05213 2.80749 R12 2.05341 0.00615 0.02551 -0.01263 0.01288 2.06629 R13 2.81089 0.00208 -0.00211 -0.00465 -0.00630 2.80459 R14 2.05555 0.00782 0.03012 -0.00620 0.02393 2.07948 R15 2.55121 0.02480 0.05774 -0.00438 0.05379 2.60500 R16 2.05492 0.00782 0.03087 -0.00575 0.02512 2.08004 R17 2.08846 0.01014 0.04064 -0.00827 0.03237 2.12083 R18 2.08841 0.01108 0.04505 -0.00843 0.03661 2.12502 R19 2.91361 -0.00415 -0.03519 0.00003 -0.03599 2.87763 R20 2.08596 0.01089 0.04301 -0.00902 0.03399 2.11995 R21 2.09164 0.01027 0.04213 -0.00807 0.03406 2.12570 R22 2.28656 0.02293 0.03716 -0.01586 0.02130 2.30786 R23 2.63262 0.00680 0.02865 -0.00122 0.02573 2.65835 R24 2.65238 0.00196 0.00867 0.00072 0.00749 2.65987 R25 2.28720 0.02220 0.03670 -0.01557 0.02113 2.30833 A1 1.82922 -0.00301 -0.00924 0.03243 0.02378 1.85300 A2 1.87834 -0.00546 -0.05867 -0.13464 -0.18703 1.69132 A3 1.89347 -0.00330 -0.03243 -0.04293 -0.07503 1.81844 A4 2.04484 0.00369 0.03606 0.06894 0.09446 2.13930 A5 1.84162 0.00227 0.01397 0.00195 0.01334 1.85495 A6 1.96746 0.00480 0.04588 0.06610 0.09099 2.05845 A7 2.06896 0.00107 0.01135 0.01889 0.02814 2.09711 A8 1.99226 0.00196 0.02926 0.04259 0.06070 2.05297 A9 2.04787 0.00122 0.00241 -0.00627 -0.00814 2.03972 A10 1.81871 -0.00315 -0.03409 -0.03959 -0.06897 1.74975 A11 1.90730 -0.00485 -0.04390 -0.07457 -0.11191 1.79539 A12 1.80077 -0.00553 -0.04793 -0.06305 -0.10770 1.69308 A13 1.97675 0.00412 0.04036 0.06590 0.08907 2.06581 A14 1.98498 0.00213 0.03163 0.05148 0.06802 2.05300 A15 1.95931 0.00508 0.04009 0.03196 0.04863 2.00794 A16 2.09318 0.00088 0.01716 0.05606 0.06361 2.15680 A17 1.85635 0.00137 0.01236 0.00186 0.01277 1.86911 A18 2.02233 0.00313 0.02497 0.04298 0.05711 2.07944 A19 2.09835 -0.00123 -0.00330 0.00501 0.00343 2.10179 A20 2.03602 -0.00061 0.00379 0.01613 0.01535 2.05138 A21 2.14759 0.00194 -0.00020 -0.02375 -0.02231 2.12528 A22 2.03626 0.00118 0.01786 0.00886 0.02444 2.06070 A23 2.09875 -0.00213 -0.01122 0.00945 -0.00109 2.09765 A24 2.14562 0.00108 -0.00614 -0.02174 -0.02727 2.11835 A25 1.92090 -0.00150 -0.00723 -0.00308 -0.01032 1.91058 A26 1.87905 -0.00139 -0.00433 0.00644 0.00285 1.88190 A27 1.95310 0.00458 0.02275 0.00330 0.02467 1.97777 A28 1.87651 0.00113 0.00322 -0.00983 -0.00686 1.86964 A29 1.90794 -0.00017 0.00339 0.00368 0.00779 1.91574 A30 1.92468 -0.00281 -0.01875 -0.00108 -0.01983 1.90485 A31 1.94155 0.00489 0.02112 0.01129 0.02823 1.96978 A32 1.91016 -0.00126 -0.00212 0.00382 0.00290 1.91306 A33 1.89565 -0.00166 -0.00729 -0.00493 -0.01097 1.88468 A34 1.92872 -0.00047 -0.00043 -0.00760 -0.00623 1.92249 A35 1.90747 -0.00261 -0.01336 0.00770 -0.00544 1.90202 A36 1.87892 0.00095 0.00135 -0.01098 -0.01027 1.86865 A37 2.29833 0.00762 0.04927 0.00311 0.05146 2.34979 A38 1.90541 0.00317 0.01853 -0.01110 0.00931 1.91472 A39 2.07888 -0.01077 -0.06766 0.00798 -0.06068 2.01821 A40 1.91669 -0.01022 -0.05935 0.02027 -0.04021 1.87648 A41 1.90291 0.00343 0.01532 -0.01082 0.00583 1.90873 A42 2.31526 0.00603 0.03673 0.00002 0.03607 2.35133 A43 2.06483 -0.00945 -0.05205 0.01093 -0.04179 2.02305 D1 1.05845 -0.00070 -0.00522 -0.01621 -0.02014 1.03831 D2 -3.10698 -0.00011 -0.00123 0.00095 -0.00080 -3.10777 D3 -1.01942 0.00054 -0.00392 -0.03069 -0.03324 -1.05266 D4 -3.03598 -0.00107 -0.00128 0.01013 0.00509 -3.03088 D5 -0.91822 -0.00048 0.00270 0.02730 0.02443 -0.89378 D6 1.16934 0.00017 0.00002 -0.00435 -0.00801 1.16133 D7 -0.90231 -0.00047 -0.00254 -0.01550 -0.01391 -0.91622 D8 1.21545 0.00012 0.00145 0.00166 0.00543 1.22088 D9 -2.98018 0.00077 -0.00124 -0.02999 -0.02702 -3.00720 D10 1.89727 -0.00404 -0.03414 -0.05960 -0.09608 1.80119 D11 -2.04841 0.00300 0.03028 0.06094 0.09102 -1.95738 D12 -0.18281 0.00293 0.02518 0.04679 0.07289 -0.10992 D13 2.15470 0.00997 0.08961 0.16733 0.26000 2.41470 D14 -2.38850 -0.00806 -0.06846 -0.09300 -0.16453 -2.55303 D15 -0.05100 -0.00102 -0.00403 0.02754 0.02258 -0.02842 D16 -1.12297 -0.00135 -0.00186 0.00834 0.00851 -1.11446 D17 1.98151 -0.00102 0.00067 0.00783 0.01023 1.99174 D18 -3.07546 0.00244 0.01603 -0.01095 0.00787 -3.06758 D19 0.02902 0.00277 0.01857 -0.01146 0.00959 0.03861 D20 0.95546 -0.00740 -0.06749 -0.14739 -0.22109 0.73438 D21 -2.22324 -0.00708 -0.06496 -0.14790 -0.21937 -2.44261 D22 -0.16010 0.00018 0.00109 0.04956 0.04894 -0.11116 D23 2.93018 0.00236 0.00698 -0.00641 -0.00240 2.92778 D24 2.36636 0.00727 0.06450 0.13390 0.19944 2.56580 D25 -0.82655 0.00945 0.07040 0.07792 0.14810 -0.67845 D26 0.81451 -0.00688 -0.06068 -0.07208 -0.13433 0.68019 D27 2.95080 -0.00508 -0.04882 -0.07155 -0.12094 2.82985 D28 -1.28556 -0.00560 -0.05259 -0.08539 -0.13781 -1.42337 D29 -2.93437 0.00005 0.00548 0.02026 0.02366 -2.91072 D30 -0.79809 0.00186 0.01734 0.02078 0.03704 -0.76105 D31 1.24874 0.00134 0.01357 0.00694 0.02018 1.26891 D32 -1.11049 -0.00278 -0.01591 0.00088 -0.01319 -1.12368 D33 1.95657 -0.00070 -0.00918 -0.05013 -0.05907 1.89750 D34 3.10178 0.00290 0.03652 0.08133 0.12418 -3.05723 D35 -0.11435 0.00498 0.04324 0.03032 0.07830 -0.03605 D36 0.83731 -0.01016 -0.07729 -0.07323 -0.15340 0.68391 D37 -2.37881 -0.00808 -0.07056 -0.12424 -0.19928 -2.57809 D38 -0.93208 -0.00011 -0.00021 0.00863 0.00755 -0.92453 D39 -2.97246 0.00015 0.00239 0.01837 0.01967 -2.95279 D40 1.19306 0.00173 0.01440 0.01340 0.02711 1.22017 D41 -2.89075 0.00583 0.05282 0.06885 0.12541 -2.76533 D42 1.35205 0.00608 0.05541 0.07859 0.13753 1.48958 D43 -0.76561 0.00767 0.06742 0.07361 0.14498 -0.62063 D44 1.11925 -0.00664 -0.06003 -0.10101 -0.16294 0.95632 D45 -0.92113 -0.00638 -0.05744 -0.09127 -0.15082 -1.07195 D46 -3.03880 -0.00480 -0.04543 -0.09624 -0.14337 3.10102 D47 0.05737 -0.00078 -0.01055 -0.03604 -0.04761 0.00976 D48 -3.10622 -0.00084 -0.01139 -0.02788 -0.04021 3.13675 D49 2.43239 0.00477 0.04672 0.08679 0.13430 2.56669 D50 -0.73119 0.00471 0.04587 0.09495 0.14169 -0.58950 D51 -0.02399 0.00057 0.00508 -0.00038 0.00430 -0.01969 D52 -3.08887 -0.00142 -0.00163 0.05062 0.04950 -3.03937 D53 3.06470 0.00271 0.01105 -0.05711 -0.04693 3.01777 D54 -0.00018 0.00072 0.00434 -0.00611 -0.00173 -0.00191 D55 -0.03233 -0.00041 -0.00321 -0.00528 -0.00820 -0.04053 D56 -2.15786 -0.00182 -0.01439 -0.01258 -0.02709 -2.18495 D57 2.06075 -0.00110 -0.00751 0.00068 -0.00766 2.05308 D58 2.10023 0.00063 0.00488 -0.00443 0.00109 2.10132 D59 -0.02530 -0.00078 -0.00630 -0.01173 -0.01780 -0.04310 D60 -2.08988 -0.00006 0.00058 0.00154 0.00162 -2.08825 D61 -2.12344 0.00024 -0.00029 -0.01484 -0.01430 -2.13774 D62 2.03422 -0.00117 -0.01148 -0.02214 -0.03319 2.00102 D63 -0.03036 -0.00046 -0.00460 -0.00888 -0.01376 -0.04413 D64 0.00678 -0.00340 -0.02739 -0.01105 -0.03934 -0.03256 D65 3.11665 -0.00272 -0.02231 -0.01153 -0.03556 3.08109 D66 -0.04003 0.00288 0.02580 0.02907 0.05448 0.01445 D67 3.11994 0.00273 0.02537 0.02236 0.04764 -3.11561 Item Value Threshold Converged? Maximum Force 0.024760 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 0.478251 0.001800 NO RMS Displacement 0.102125 0.001200 NO Predicted change in Energy=-2.486523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431270 -0.613893 -1.073507 2 6 0 1.328836 1.253927 0.382133 3 6 0 1.224898 -1.420861 0.128951 4 6 0 -0.328828 0.796030 -0.989903 5 1 0 -0.209596 -1.166996 -1.990580 6 1 0 0.070024 1.422018 -1.792807 7 6 0 0.957970 0.505918 1.511437 8 1 0 0.618823 1.011647 2.428022 9 6 0 0.917581 -0.865908 1.382048 10 1 0 0.544709 -1.507434 2.195050 11 1 0 1.115884 -2.508978 -0.002344 12 1 0 1.183864 2.345266 0.369568 13 6 0 2.330431 -0.801412 -0.646460 14 1 0 2.214755 -1.057876 -1.732916 15 1 0 3.295333 -1.262238 -0.298414 16 6 0 2.410359 0.710113 -0.479880 17 1 0 2.380379 1.211574 -1.482942 18 1 0 3.396644 0.974490 -0.007986 19 6 0 -1.652259 -0.989301 -0.310941 20 8 0 -2.178861 -2.046630 -0.000709 21 8 0 -2.287007 0.170667 0.169151 22 6 0 -1.501776 1.273484 -0.216043 23 8 0 -1.902277 2.367837 0.150147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950527 0.000000 3 C 2.200000 2.688754 0.000000 4 C 1.416109 2.200000 2.929250 0.000000 5 H 1.093657 3.722554 2.571893 2.206591 0.000000 6 H 2.216669 2.518576 3.620615 1.093435 2.611570 7 C 3.141003 1.404417 2.386419 2.827846 4.052897 8 H 4.000722 2.179101 3.401492 3.553412 4.995678 9 C 2.812946 2.379635 1.404517 3.153050 3.568725 10 H 3.526247 3.395090 2.176905 4.026529 4.266658 11 H 2.670660 3.788486 1.101418 3.739726 2.740601 12 H 3.667117 1.100998 3.774029 2.556664 4.455111 13 C 2.800808 2.507112 1.485659 3.121127 2.896903 14 H 2.762859 3.256182 2.139655 3.234016 2.440446 15 H 3.861177 3.265170 2.120024 4.224827 3.893202 16 C 3.190649 1.486099 2.513373 2.787589 3.559482 17 H 3.377179 2.141505 3.295914 2.784883 3.552923 18 H 4.279161 2.122760 3.236193 3.856832 4.639139 19 C 1.487701 3.794648 2.942412 2.323761 2.221270 20 O 2.501541 4.831582 3.463232 3.532965 2.934510 21 O 2.367169 3.780626 3.855911 2.359862 3.281679 22 C 2.333113 2.893192 3.848801 1.484125 3.282477 23 O 3.542866 3.425595 4.912627 2.499206 4.465750 6 7 8 9 10 6 H 0.000000 7 C 3.541993 0.000000 8 H 4.276094 1.100414 0.000000 9 C 4.004081 1.378506 2.169914 0.000000 10 H 4.970917 2.166032 2.530916 1.100709 0.000000 11 H 4.444358 3.377287 4.306802 2.157671 2.481505 12 H 2.601709 2.176717 2.516952 3.377523 4.310940 13 C 3.371527 2.872155 3.958436 2.472882 3.429496 14 H 3.279228 3.814549 4.913586 3.379721 4.291861 15 H 4.454330 3.444590 4.446089 2.938492 3.720674 16 C 2.776284 2.473150 3.428763 2.859895 3.943781 17 H 2.340523 3.389322 4.294030 3.829344 4.928521 18 H 3.801614 2.911243 3.694835 3.386003 4.375712 19 C 3.313102 3.517107 4.082098 3.079857 3.372703 20 O 4.505621 4.317614 4.804042 3.590832 3.539763 21 O 3.312212 3.527605 3.775392 3.579803 3.865088 22 C 2.231322 3.102208 3.399496 3.603357 4.211292 23 O 2.925682 3.674352 3.658402 4.463887 5.018674 11 12 13 14 15 11 H 0.000000 12 H 4.868945 0.000000 13 C 2.192212 3.499787 0.000000 14 H 2.511592 4.130926 1.122293 0.000000 15 H 2.528244 4.233035 1.124514 1.807542 0.000000 16 C 3.502321 2.213498 1.522776 2.175810 2.169396 17 H 4.199242 2.479657 2.180438 2.289175 2.891365 18 H 4.163707 2.630203 2.167553 2.915949 2.257779 19 C 3.172896 4.430127 4.001212 4.120743 4.955131 20 O 3.327028 5.543805 4.722423 4.825147 5.538113 21 O 4.334694 4.100731 4.788621 5.039150 5.782244 22 C 4.604871 2.950308 4.379071 4.642063 5.426686 23 O 5.737236 3.094014 5.347386 5.677270 6.355611 16 17 18 19 20 16 C 0.000000 17 H 1.121827 0.000000 18 H 1.124872 1.806792 0.000000 19 C 4.406973 4.741267 5.425835 0.000000 20 O 5.374958 5.796515 6.341410 1.221269 0.000000 21 O 4.772576 5.059386 5.742943 1.406740 2.226421 22 C 3.961287 4.084115 4.911945 2.269769 3.395287 23 O 4.663025 4.727057 5.481330 3.397865 4.425695 21 22 23 21 O 0.000000 22 C 1.407540 0.000000 23 O 2.230680 1.221517 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350811 0.703267 -1.025772 2 6 0 -1.294782 -1.336000 0.330334 3 6 0 -1.378669 1.346779 0.172054 4 6 0 0.348331 -0.712463 -0.993064 5 1 0 0.105306 1.271822 -1.927191 6 1 0 0.008758 -1.335948 -1.824662 7 6 0 -0.997283 -0.604601 1.491771 8 1 0 -0.638010 -1.117568 2.396591 9 6 0 -1.053197 0.770389 1.410808 10 1 0 -0.740814 1.407153 2.252538 11 1 0 -1.345774 2.443906 0.080664 12 1 0 -1.071761 -2.413122 0.282721 13 6 0 -2.423932 0.678612 -0.645356 14 1 0 -2.308927 0.981528 -1.719859 15 1 0 -3.425029 1.056905 -0.300056 16 6 0 -2.398053 -0.839780 -0.532828 17 1 0 -2.315562 -1.301469 -1.551914 18 1 0 -3.370543 -1.190357 -0.089324 19 6 0 1.528925 1.136834 -0.227449 20 8 0 1.973156 2.217073 0.129258 21 8 0 2.237139 0.008397 0.224194 22 6 0 1.539484 -1.132870 -0.213937 23 8 0 2.011273 -2.208451 0.121689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535871 0.8124431 0.6293550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8030741648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.437124169560E-01 A.U. after 15 cycles Convg = 0.6430D-08 -V/T = 0.9991 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 0.006673962 -0.002134106 0.003932016 2 6 -0.009000086 0.002209535 -0.003068919 3 6 -0.003977810 -0.001969092 0.000960629 4 6 0.009289330 0.002836280 0.003846136 5 1 0.008458717 -0.004982492 0.004105374 6 1 0.004867420 0.001773491 0.003262517 7 6 -0.001480692 0.013024906 -0.001163593 8 1 -0.002357518 -0.000456413 -0.000718496 9 6 -0.004892346 -0.011155313 -0.001478834 10 1 -0.001899579 0.000488498 -0.000332405 11 1 -0.006160785 0.000099024 -0.004196131 12 1 -0.000104042 0.000359954 0.000211368 13 6 -0.001682488 0.003320902 -0.008493280 14 1 0.000836105 -0.000175244 -0.000585340 15 1 0.000407768 -0.000555640 -0.000208582 16 6 -0.001659286 -0.000667519 -0.005888527 17 1 0.000920865 -0.000298358 -0.000668119 18 1 0.000152333 0.001042751 0.000022802 19 6 0.000381870 -0.007764164 0.007784654 20 8 -0.000729593 -0.000245928 -0.002249487 21 8 0.001231362 0.000746390 -0.000513401 22 6 0.000745983 0.004683716 0.006790543 23 8 -0.000021487 -0.000181178 -0.001350925 ------------------------------------------------------------------- Cartesian Forces: Max 0.013024906 RMS 0.004095796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023839815 RMS 0.003479220 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.75D-02 DEPred=-2.49D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 8.84D-01 DXNew= 8.4853D-01 2.6514D+00 Trust test= 1.11D+00 RLast= 8.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00446 0.00824 0.01148 0.01306 Eigenvalues --- 0.01474 0.01930 0.02208 0.02552 0.02612 Eigenvalues --- 0.02767 0.03026 0.03202 0.03561 0.03791 Eigenvalues --- 0.03866 0.04001 0.04260 0.04344 0.04939 Eigenvalues --- 0.05431 0.06860 0.06978 0.07186 0.07664 Eigenvalues --- 0.07960 0.08581 0.10139 0.10669 0.10898 Eigenvalues --- 0.12490 0.13545 0.14794 0.17131 0.18111 Eigenvalues --- 0.20366 0.22749 0.25406 0.28831 0.30602 Eigenvalues --- 0.32123 0.33061 0.34942 0.37047 0.37739 Eigenvalues --- 0.37825 0.38239 0.38986 0.39541 0.40450 Eigenvalues --- 0.40827 0.41660 0.41744 0.42065 0.42373 Eigenvalues --- 0.44193 0.46435 0.62081 0.81822 1.32874 Eigenvalues --- 1.331831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.27982988D-03 EMin= 1.60311180D-03 Quartic linear search produced a step of 0.60464. Iteration 1 RMS(Cart)= 0.08395119 RMS(Int)= 0.01075837 Iteration 2 RMS(Cart)= 0.00849232 RMS(Int)= 0.00492735 Iteration 3 RMS(Cart)= 0.00017150 RMS(Int)= 0.00492471 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00492471 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00492471 Iteration 1 RMS(Cart)= 0.00021087 RMS(Int)= 0.00004792 Iteration 2 RMS(Cart)= 0.00003323 RMS(Int)= 0.00005100 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00005201 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00005218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.02384 0.00000 0.00000 0.00000 4.15740 R2 2.67606 0.00241 -0.05720 0.01095 -0.04263 2.63343 R3 2.06671 0.00079 0.00303 -0.00868 -0.00565 2.06106 R4 2.81135 0.00331 -0.01689 0.01819 0.00256 2.81391 R5 4.15740 -0.01845 0.00000 0.00000 0.00000 4.15740 R6 2.65396 0.00053 -0.04904 -0.00061 -0.05059 2.60338 R7 2.08058 0.00037 0.01357 -0.00839 0.00518 2.08576 R8 2.80832 0.00495 -0.02285 0.02696 0.00207 2.81038 R9 2.65415 0.00165 -0.05724 0.00543 -0.05031 2.60384 R10 2.08138 0.00101 0.00783 -0.00806 -0.00022 2.08115 R11 2.80749 0.00736 -0.03152 0.03583 0.00557 2.81306 R12 2.06629 0.00040 0.00779 -0.00995 -0.00216 2.06413 R13 2.80459 0.00238 -0.00381 0.00991 0.00674 2.81133 R14 2.07948 -0.00008 0.01447 -0.00885 0.00562 2.08510 R15 2.60500 0.01471 0.03252 0.01429 0.04744 2.65244 R16 2.08004 0.00011 0.01519 -0.00979 0.00540 2.08544 R17 2.12083 0.00052 0.01957 -0.01244 0.00713 2.12796 R18 2.12502 0.00051 0.02214 -0.01312 0.00902 2.13404 R19 2.87763 0.00427 -0.02176 0.01620 -0.00656 2.87107 R20 2.11995 0.00044 0.02055 -0.01292 0.00763 2.12758 R21 2.12570 0.00039 0.02059 -0.01187 0.00873 2.13443 R22 2.30786 -0.00004 0.01288 -0.01071 0.00217 2.31004 R23 2.65835 0.00257 0.01556 -0.00712 0.00602 2.66437 R24 2.65987 0.00211 0.00453 -0.00096 0.00078 2.66064 R25 2.30833 -0.00056 0.01278 -0.01069 0.00209 2.31043 A1 1.85300 -0.00079 0.01438 0.01486 0.03037 1.88337 A2 1.69132 -0.00334 -0.11308 -0.08195 -0.18780 1.50351 A3 1.81844 -0.00152 -0.04536 -0.01181 -0.05593 1.76251 A4 2.13930 0.00169 0.05711 0.03659 0.08001 2.21931 A5 1.85495 0.00118 0.00806 0.00799 0.01275 1.86771 A6 2.05845 0.00116 0.05502 0.01412 0.03903 2.09748 A7 2.09711 -0.00067 0.01702 -0.00351 0.01161 2.10872 A8 2.05297 0.00182 0.03670 0.01652 0.04311 2.09607 A9 2.03972 0.00031 -0.00492 -0.00543 -0.01362 2.02610 A10 1.74975 -0.00277 -0.04170 -0.02282 -0.05954 1.69021 A11 1.79539 -0.00201 -0.06766 -0.02299 -0.08620 1.70919 A12 1.69308 -0.00112 -0.06512 -0.00990 -0.07189 1.62119 A13 2.06581 0.00115 0.05385 0.01097 0.04698 2.11280 A14 2.05300 0.00149 0.04113 0.02185 0.04822 2.10122 A15 2.00794 0.00081 0.02941 -0.00019 0.00625 2.01419 A16 2.15680 0.00118 0.03846 0.03054 0.05632 2.21312 A17 1.86911 0.00031 0.00772 -0.00163 0.00450 1.87361 A18 2.07944 0.00069 0.03453 0.01052 0.03043 2.10987 A19 2.10179 0.00009 0.00208 0.00485 0.00679 2.10858 A20 2.05138 0.00066 0.00928 0.00935 0.01453 2.06591 A21 2.12528 -0.00072 -0.01349 -0.01948 -0.03300 2.09228 A22 2.06070 -0.00104 0.01478 -0.00583 0.00751 2.06821 A23 2.09765 0.00079 -0.00066 0.01195 0.01031 2.10796 A24 2.11835 0.00026 -0.01649 -0.01159 -0.02907 2.08929 A25 1.91058 0.00054 -0.00624 0.00915 0.00249 1.91307 A26 1.88190 -0.00093 0.00172 -0.00651 -0.00413 1.87777 A27 1.97777 0.00107 0.01492 -0.00747 0.00684 1.98462 A28 1.86964 -0.00018 -0.00415 -0.00475 -0.00899 1.86065 A29 1.91574 -0.00025 0.00471 -0.00081 0.00456 1.92029 A30 1.90485 -0.00034 -0.01199 0.01041 -0.00198 1.90287 A31 1.96978 0.00114 0.01707 0.00124 0.01418 1.98396 A32 1.91306 0.00007 0.00175 0.00677 0.01009 1.92315 A33 1.88468 -0.00060 -0.00663 -0.00821 -0.01401 1.87067 A34 1.92249 0.00012 -0.00376 -0.00150 -0.00384 1.91864 A35 1.90202 -0.00061 -0.00329 0.00596 0.00326 1.90529 A36 1.86865 -0.00022 -0.00621 -0.00473 -0.01148 1.85717 A37 2.34979 0.00062 0.03111 -0.02236 0.00734 2.35713 A38 1.91472 -0.00269 0.00563 -0.01918 -0.01082 1.90390 A39 2.01821 0.00208 -0.03669 0.04196 0.00383 2.02204 A40 1.87648 0.00274 -0.02431 0.02627 0.00032 1.87680 A41 1.90873 -0.00159 0.00352 -0.01172 -0.00639 1.90234 A42 2.35133 0.00023 0.02181 -0.01517 0.00567 2.35700 A43 2.02305 0.00135 -0.02527 0.02704 0.00079 2.02384 D1 1.03831 0.00008 -0.01218 -0.00711 -0.01864 1.01968 D2 -3.10777 -0.00046 -0.00048 -0.01225 -0.01298 -3.12076 D3 -1.05266 -0.00049 -0.02010 -0.02159 -0.04089 -1.09356 D4 -3.03088 0.00014 0.00308 0.00166 -0.00018 -3.03106 D5 -0.89378 -0.00040 0.01477 -0.00348 0.00547 -0.88831 D6 1.16133 -0.00043 -0.00484 -0.01282 -0.02244 1.13889 D7 -0.91622 -0.00030 -0.00841 -0.01688 -0.02030 -0.93652 D8 1.22088 -0.00084 0.00328 -0.02202 -0.01465 1.20623 D9 -3.00720 -0.00087 -0.01634 -0.03137 -0.04256 -3.04975 D10 1.80119 -0.00237 -0.05810 -0.02962 -0.09166 1.70953 D11 -1.95738 0.00117 0.05504 0.03256 0.08687 -1.87051 D12 -0.10992 0.00169 0.04407 0.04588 0.09174 -0.01817 D13 2.41470 0.00524 0.15720 0.10806 0.27028 2.68497 D14 -2.55303 -0.00391 -0.09948 -0.03328 -0.13644 -2.68948 D15 -0.02842 -0.00037 0.01365 0.02889 0.04209 0.01367 D16 -1.11446 -0.00037 0.00514 -0.04500 -0.03850 -1.15296 D17 1.99174 -0.00006 0.00618 -0.02816 -0.02092 1.97082 D18 -3.06758 0.00068 0.00476 -0.05973 -0.05351 -3.12109 D19 0.03861 0.00099 0.00580 -0.04289 -0.03593 0.00268 D20 0.73438 -0.00486 -0.13368 -0.14530 -0.28290 0.45148 D21 -2.44261 -0.00455 -0.13264 -0.12846 -0.26531 -2.70793 D22 -0.11116 0.00037 0.02959 0.06983 0.09853 -0.01263 D23 2.92778 0.00066 -0.00145 0.01163 0.00726 2.93504 D24 2.56580 0.00389 0.12059 0.08621 0.20812 2.77392 D25 -0.67845 0.00418 0.08954 0.02801 0.11685 -0.56160 D26 0.68019 -0.00329 -0.08122 -0.02647 -0.10833 0.57185 D27 2.82985 -0.00228 -0.07313 -0.02255 -0.09553 2.73432 D28 -1.42337 -0.00284 -0.08333 -0.02911 -0.11163 -1.53500 D29 -2.91072 -0.00016 0.01430 -0.01037 0.00212 -2.90859 D30 -0.76105 0.00085 0.02240 -0.00645 0.01493 -0.74612 D31 1.26891 0.00029 0.01220 -0.01301 -0.00117 1.26774 D32 -1.12368 -0.00189 -0.00797 -0.00472 -0.01062 -1.13429 D33 1.89750 -0.00181 -0.03572 -0.05611 -0.09198 1.80552 D34 -3.05723 0.00187 0.07509 0.03333 0.11550 -2.94172 D35 -0.03605 0.00194 0.04734 -0.01806 0.03414 -0.00191 D36 0.68391 -0.00434 -0.09275 -0.02277 -0.11787 0.56605 D37 -2.57809 -0.00427 -0.12050 -0.07416 -0.19923 -2.77733 D38 -0.92453 -0.00046 0.00457 -0.00241 0.00048 -0.92405 D39 -2.95279 -0.00003 0.01189 0.00196 0.01208 -2.94071 D40 1.22017 0.00036 0.01639 -0.00190 0.01314 1.23331 D41 -2.76533 0.00299 0.07583 0.02385 0.10183 -2.66350 D42 1.48958 0.00342 0.08316 0.02822 0.11344 1.60302 D43 -0.62063 0.00381 0.08766 0.02436 0.11449 -0.50614 D44 0.95632 -0.00312 -0.09852 -0.03388 -0.13177 0.82455 D45 -1.07195 -0.00269 -0.09119 -0.02951 -0.12016 -1.19211 D46 3.10102 -0.00230 -0.08669 -0.03336 -0.11911 2.98191 D47 0.00976 -0.00044 -0.02879 -0.00671 -0.03559 -0.02584 D48 3.13675 -0.00042 -0.02431 0.00776 -0.01656 3.12020 D49 2.56669 0.00313 0.08120 0.06083 0.14180 2.70849 D50 -0.58950 0.00314 0.08567 0.07531 0.16084 -0.42866 D51 -0.01969 -0.00035 0.00260 -0.00234 -0.00003 -0.01972 D52 -3.03937 -0.00046 0.02993 0.04798 0.07762 -2.96175 D53 3.01777 0.00000 -0.02838 -0.05982 -0.08797 2.92980 D54 -0.00191 -0.00011 -0.00105 -0.00950 -0.01032 -0.01222 D55 -0.04053 -0.00050 -0.00496 -0.00186 -0.00592 -0.04645 D56 -2.18495 -0.00150 -0.01638 -0.01041 -0.02641 -2.21136 D57 2.05308 -0.00094 -0.00463 -0.00733 -0.01225 2.04084 D58 2.10132 0.00077 0.00066 0.00414 0.00566 2.10698 D59 -0.04310 -0.00022 -0.01077 -0.00441 -0.01483 -0.05793 D60 -2.08825 0.00033 0.00098 -0.00133 -0.00067 -2.08892 D61 -2.13774 0.00021 -0.00865 0.00399 -0.00374 -2.14148 D62 2.00102 -0.00078 -0.02007 -0.00456 -0.02424 1.97679 D63 -0.04413 -0.00023 -0.00832 -0.00149 -0.01007 -0.05420 D64 -0.03256 -0.00129 -0.02379 0.03849 0.01377 -0.01880 D65 3.08109 -0.00106 -0.02150 0.05060 0.02772 3.10881 D66 0.01445 0.00111 0.03294 -0.01974 0.01279 0.02724 D67 -3.11561 0.00110 0.02880 -0.03085 -0.00223 -3.11784 Item Value Threshold Converged? Maximum Force 0.014690 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.399439 0.001800 NO RMS Displacement 0.088676 0.001200 NO Predicted change in Energy=-7.628163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381278 -0.590211 -1.066825 2 6 0 1.351113 1.272230 0.385744 3 6 0 1.235394 -1.432063 0.165106 4 6 0 -0.307548 0.798660 -0.979752 5 1 0 0.001778 -1.221189 -1.869750 6 1 0 0.161402 1.475317 -1.697613 7 6 0 0.901088 0.545353 1.466039 8 1 0 0.417803 1.046004 2.322337 9 6 0 0.853099 -0.853080 1.355576 10 1 0 0.341383 -1.445859 2.133148 11 1 0 1.041322 -2.497168 -0.036751 12 1 0 1.226473 2.368332 0.350173 13 6 0 2.298361 -0.807343 -0.669022 14 1 0 2.138390 -1.078234 -1.750249 15 1 0 3.284612 -1.265178 -0.364085 16 6 0 2.385244 0.701958 -0.518194 17 1 0 2.330104 1.192571 -1.530038 18 1 0 3.392750 0.974046 -0.086168 19 6 0 -1.579322 -1.012441 -0.289841 20 8 0 -2.100707 -2.084173 -0.018076 21 8 0 -2.206517 0.130239 0.247553 22 6 0 -1.444822 1.251160 -0.134134 23 8 0 -1.841506 2.332515 0.275895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.929134 0.000000 3 C 2.200000 2.715745 0.000000 4 C 1.393550 2.200000 2.944060 0.000000 5 H 1.090667 3.622857 2.388915 2.228804 0.000000 6 H 2.226837 2.407702 3.616081 1.092293 2.706706 7 C 3.057674 1.377647 2.390473 2.739865 3.880325 8 H 3.847356 2.161628 3.385693 3.389853 4.784019 9 C 2.731449 2.388626 1.377893 3.086924 3.356036 10 H 3.390309 3.385407 2.161628 3.892186 4.023556 11 H 2.592553 3.805632 1.101299 3.683908 2.463465 12 H 3.653180 1.103739 3.804908 2.566279 4.394610 13 C 2.717694 2.516830 1.488605 3.076777 2.624369 14 H 2.655930 3.272148 2.146900 3.177893 2.144720 15 H 3.793175 3.277057 2.123014 4.188327 3.611920 16 C 3.102313 1.487192 2.518551 2.733773 3.347553 17 H 3.277876 2.152902 3.310681 2.723084 3.370867 18 H 4.201414 2.116576 3.241401 3.810702 4.415757 19 C 1.489057 3.776717 2.881959 2.318076 2.244898 20 O 2.507634 4.831519 3.404170 3.528593 2.931532 21 O 2.361807 3.738980 3.780785 2.357784 3.344532 22 C 2.322000 2.843936 3.804312 1.487689 3.349257 23 O 3.532349 3.365871 4.863295 2.506470 4.542059 6 7 8 9 10 6 H 0.000000 7 C 3.379447 0.000000 8 H 4.050931 1.103386 0.000000 9 C 3.901517 1.403609 2.175001 0.000000 10 H 4.820828 2.173298 2.500203 1.103566 0.000000 11 H 4.394697 3.396318 4.302109 2.162644 2.510703 12 H 2.474930 2.162010 2.508371 3.395252 4.302375 13 C 3.291676 2.888018 3.989940 2.487945 3.477014 14 H 3.229842 3.809391 4.904973 3.368800 4.294782 15 H 4.363835 3.508356 4.558182 3.006545 3.864119 16 C 2.633360 2.482826 3.472435 2.876912 3.977449 17 H 2.193466 3.381931 4.303390 3.833145 4.933078 18 H 3.645495 2.966733 3.828365 3.444828 4.482426 19 C 3.346772 3.415007 3.879327 2.940997 3.122152 20 O 4.539598 4.257673 4.649563 3.482453 3.316476 21 O 3.346632 3.363664 3.468488 3.399394 3.539963 22 C 2.252702 2.926092 3.089614 3.453622 3.950317 23 O 2.939585 3.483133 3.308702 4.309829 4.742415 11 12 13 14 15 11 H 0.000000 12 H 4.884371 0.000000 13 C 2.198960 3.503229 0.000000 14 H 2.480526 4.137896 1.126066 0.000000 15 H 2.580174 4.236567 1.129288 1.808376 0.000000 16 C 3.503187 2.207626 1.519305 2.178987 2.168465 17 H 4.183903 2.477016 2.177616 2.289499 2.882892 18 H 4.192968 2.612888 2.170426 2.924797 2.258995 19 C 3.022622 4.439789 3.901573 3.994809 4.871062 20 O 3.169110 5.570506 4.626643 4.688526 5.458217 21 O 4.187189 4.099391 4.691812 4.932528 5.698578 22 C 4.498929 2.935719 4.305225 4.569170 5.362125 23 O 5.633319 3.069088 5.281106 5.619434 6.295241 16 17 18 19 20 16 C 0.000000 17 H 1.125864 0.000000 18 H 1.129489 1.806026 0.000000 19 C 4.325401 4.656585 5.358088 0.000000 20 O 5.304375 5.714470 6.287718 1.222419 0.000000 21 O 4.690149 4.986914 5.672316 1.409923 2.232796 22 C 3.888256 4.025177 4.845740 2.272933 3.401191 23 O 4.599425 4.686491 5.419775 3.402577 4.434043 21 22 23 21 O 0.000000 22 C 1.407952 0.000000 23 O 2.232500 1.222624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288428 0.698292 -1.027911 2 6 0 -1.299799 -1.354187 0.330282 3 6 0 -1.342969 1.360931 0.290972 4 6 0 0.295690 -0.695227 -1.033605 5 1 0 -0.149172 1.357854 -1.778269 6 1 0 -0.151443 -1.348840 -1.785912 7 6 0 -0.865599 -0.675730 1.447904 8 1 0 -0.334053 -1.203188 2.258279 9 6 0 -0.899663 0.727370 1.431440 10 1 0 -0.403640 1.295953 2.236755 11 1 0 -1.214552 2.446578 0.157786 12 1 0 -1.114121 -2.436389 0.218025 13 6 0 -2.388757 0.732208 -0.561660 14 1 0 -2.270709 1.083181 -1.625101 15 1 0 -3.391679 1.110602 -0.206334 16 6 0 -2.386247 -0.786271 -0.511646 17 1 0 -2.327975 -1.204537 -1.555307 18 1 0 -3.365916 -1.144628 -0.078547 19 6 0 1.479127 1.136973 -0.248752 20 8 0 1.945362 2.216804 0.084260 21 8 0 2.182960 -0.000444 0.197100 22 6 0 1.476992 -1.135954 -0.243982 23 8 0 1.944183 -2.217238 0.083686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561677 0.8519097 0.6490547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2432115584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.517071750676E-01 A.U. after 15 cycles Convg = 0.5461D-08 -V/T = 0.9989 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 -0.010070647 0.001444129 -0.007033440 2 6 0.008442206 0.007640573 0.002306500 3 6 0.010175081 -0.005926139 0.002043470 4 6 -0.005118017 -0.000010237 -0.006003717 5 1 0.001379124 -0.001074259 -0.000632426 6 1 0.000954624 0.000605591 0.000933849 7 6 -0.004010264 0.005080724 0.004578604 8 1 0.001030787 -0.000974185 -0.000546721 9 6 -0.005782974 -0.005724139 0.003561835 10 1 0.001043979 0.000818908 -0.000567249 11 1 -0.001232443 -0.000749521 0.000764605 12 1 0.000247197 -0.000706541 0.000880061 13 6 0.002117398 -0.002118073 -0.003054054 14 1 0.001725401 0.000550515 0.001620561 15 1 -0.001895360 0.000557947 -0.000687037 16 6 0.003002934 0.002641763 -0.003051510 17 1 0.000527322 -0.000865124 0.001818455 18 1 -0.001528851 -0.000420142 -0.000904117 19 6 -0.002621991 -0.006312696 0.006090713 20 8 0.001694775 0.003608427 -0.002722083 21 8 0.001426659 -0.001045916 -0.000502296 22 6 -0.003344066 0.006371544 0.003534614 23 8 0.001837126 -0.003393150 -0.002428617 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175081 RMS 0.003623352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008564077 RMS 0.001833116 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.99D-03 DEPred=-7.63D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4938D+00 Trust test= 1.05D+00 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00455 0.00814 0.01145 0.01302 Eigenvalues --- 0.01528 0.01947 0.02182 0.02368 0.02576 Eigenvalues --- 0.02724 0.02927 0.03184 0.03481 0.03776 Eigenvalues --- 0.03871 0.03986 0.04237 0.04332 0.04836 Eigenvalues --- 0.05190 0.06670 0.06872 0.07108 0.07489 Eigenvalues --- 0.07839 0.08423 0.10042 0.10596 0.10761 Eigenvalues --- 0.12234 0.13506 0.14485 0.17083 0.17992 Eigenvalues --- 0.20109 0.22478 0.25349 0.28786 0.30549 Eigenvalues --- 0.32070 0.33064 0.34901 0.36797 0.37739 Eigenvalues --- 0.37822 0.38248 0.38958 0.39521 0.40419 Eigenvalues --- 0.40817 0.41648 0.41792 0.42116 0.42364 Eigenvalues --- 0.44149 0.46220 0.61850 0.80150 1.32884 Eigenvalues --- 1.334121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47428888D-03 EMin= 1.59940726D-03 Quartic linear search produced a step of 0.05545. Iteration 1 RMS(Cart)= 0.04310751 RMS(Int)= 0.00080014 Iteration 2 RMS(Cart)= 0.00098524 RMS(Int)= 0.00027743 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00027743 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.00815 0.00000 0.00000 0.00000 4.15740 R2 2.63343 0.00318 -0.00236 0.00684 0.00472 2.63815 R3 2.06106 0.00157 -0.00031 0.00241 0.00210 2.06316 R4 2.81391 0.00178 0.00014 0.00427 0.00457 2.81848 R5 4.15740 0.00856 0.00000 0.00000 0.00000 4.15740 R6 2.60338 0.00603 -0.00281 0.01029 0.00754 2.61091 R7 2.08576 -0.00076 0.00029 -0.00176 -0.00147 2.08429 R8 2.81038 0.00299 0.00011 0.00315 0.00330 2.81368 R9 2.60384 0.00470 -0.00279 0.01227 0.00943 2.61327 R10 2.08115 0.00080 -0.00001 0.00219 0.00217 2.08333 R11 2.81306 0.00398 0.00031 0.00084 0.00109 2.81414 R12 2.06413 0.00017 -0.00012 -0.00020 -0.00032 2.06381 R13 2.81133 0.00169 0.00037 0.00509 0.00542 2.81675 R14 2.08510 -0.00132 0.00031 -0.00345 -0.00314 2.08196 R15 2.65244 0.00726 0.00263 0.00772 0.01035 2.66279 R16 2.08544 -0.00132 0.00030 -0.00377 -0.00347 2.08197 R17 2.12796 -0.00193 0.00040 -0.00467 -0.00427 2.12368 R18 2.13404 -0.00207 0.00050 -0.00298 -0.00248 2.13156 R19 2.87107 0.00327 -0.00036 0.00607 0.00566 2.87673 R20 2.12758 -0.00204 0.00042 -0.00458 -0.00416 2.12342 R21 2.13443 -0.00181 0.00048 -0.00336 -0.00288 2.13155 R22 2.31004 -0.00449 0.00012 -0.00317 -0.00305 2.30698 R23 2.66437 0.00041 0.00033 -0.00136 -0.00112 2.66325 R24 2.66064 0.00169 0.00004 0.00181 0.00163 2.66227 R25 2.31043 -0.00441 0.00012 -0.00331 -0.00320 2.30723 A1 1.88337 -0.00126 0.00168 -0.01160 -0.01011 1.87326 A2 1.50351 0.00067 -0.01041 0.00845 -0.00156 1.50196 A3 1.76251 -0.00086 -0.00310 -0.02568 -0.02882 1.73369 A4 2.21931 0.00012 0.00444 0.00494 0.00871 2.22802 A5 1.86771 0.00053 0.00071 0.00086 0.00119 1.86889 A6 2.09748 -0.00004 0.00216 0.00683 0.00764 2.10511 A7 2.10872 -0.00047 0.00064 -0.00802 -0.00746 2.10126 A8 2.09607 -0.00026 0.00239 0.00453 0.00671 2.10278 A9 2.02610 0.00077 -0.00076 0.00389 0.00306 2.02916 A10 1.69021 -0.00331 -0.00330 -0.04435 -0.04787 1.64234 A11 1.70919 -0.00046 -0.00478 -0.00936 -0.01518 1.69400 A12 1.62119 0.00359 -0.00399 0.04978 0.04581 1.66700 A13 2.11280 0.00003 0.00261 -0.02344 -0.02223 2.09057 A14 2.10122 -0.00012 0.00267 0.00152 0.00427 2.10549 A15 2.01419 0.00023 0.00035 0.02479 0.02471 2.03889 A16 2.21312 0.00054 0.00312 0.00925 0.01184 2.22496 A17 1.87361 -0.00036 0.00025 -0.00118 -0.00106 1.87256 A18 2.10987 -0.00007 0.00169 0.00007 0.00103 2.11090 A19 2.10858 0.00049 0.00038 0.00490 0.00528 2.11385 A20 2.06591 0.00016 0.00081 -0.00030 0.00026 2.06617 A21 2.09228 -0.00041 -0.00183 -0.00321 -0.00501 2.08727 A22 2.06821 -0.00089 0.00042 -0.00112 -0.00107 2.06714 A23 2.10796 0.00060 0.00057 0.00316 0.00379 2.11175 A24 2.08929 0.00044 -0.00161 0.00169 0.00011 2.08940 A25 1.91307 0.00075 0.00014 0.01510 0.01537 1.92844 A26 1.87777 -0.00099 -0.00023 -0.00805 -0.00818 1.86959 A27 1.98462 0.00129 0.00038 0.00192 0.00190 1.98652 A28 1.86065 -0.00019 -0.00050 -0.00706 -0.00758 1.85307 A29 1.92029 -0.00088 0.00025 -0.00210 -0.00185 1.91844 A30 1.90287 -0.00006 -0.00011 -0.00069 -0.00067 1.90220 A31 1.98396 0.00050 0.00079 0.00153 0.00203 1.98599 A32 1.92315 -0.00016 0.00056 0.00422 0.00483 1.92798 A33 1.87067 0.00008 -0.00078 -0.00234 -0.00300 1.86767 A34 1.91864 0.00007 -0.00021 -0.00020 -0.00036 1.91829 A35 1.90529 -0.00042 0.00018 -0.00221 -0.00196 1.90333 A36 1.85717 -0.00011 -0.00064 -0.00133 -0.00199 1.85517 A37 2.35713 -0.00046 0.00041 -0.00394 -0.00374 2.35339 A38 1.90390 -0.00113 -0.00060 -0.00197 -0.00244 1.90146 A39 2.02204 0.00160 0.00021 0.00626 0.00627 2.02830 A40 1.87680 0.00186 0.00002 0.00496 0.00478 1.88158 A41 1.90234 -0.00089 -0.00035 -0.00165 -0.00209 1.90025 A42 2.35700 -0.00069 0.00031 -0.00330 -0.00295 2.35405 A43 2.02384 0.00158 0.00004 0.00494 0.00502 2.02885 D1 1.01968 -0.00006 -0.00103 0.02664 0.02516 1.04484 D2 -3.12076 -0.00094 -0.00072 -0.01059 -0.01088 -3.13163 D3 -1.09356 -0.00012 -0.00227 0.02243 0.02054 -1.07302 D4 -3.03106 0.00010 -0.00001 0.03298 0.03222 -2.99884 D5 -0.88831 -0.00078 0.00030 -0.00424 -0.00381 -0.89212 D6 1.13889 0.00004 -0.00124 0.02877 0.02760 1.16649 D7 -0.93652 0.00015 -0.00113 0.04063 0.03899 -0.89753 D8 1.20623 -0.00073 -0.00081 0.00340 0.00295 1.20919 D9 -3.04975 0.00009 -0.00236 0.03641 0.03437 -3.01539 D10 1.70953 0.00019 -0.00508 -0.00932 -0.01465 1.69488 D11 -1.87051 0.00036 0.00482 0.00953 0.01436 -1.85615 D12 -0.01817 0.00028 0.00509 -0.01329 -0.00808 -0.02626 D13 2.68497 0.00045 0.01499 0.00556 0.02093 2.70590 D14 -2.68948 -0.00109 -0.00757 -0.04302 -0.05090 -2.74038 D15 0.01367 -0.00091 0.00233 -0.02417 -0.02189 -0.00822 D16 -1.15296 -0.00141 -0.00214 -0.04343 -0.04552 -1.19848 D17 1.97082 -0.00068 -0.00116 -0.01721 -0.01835 1.95247 D18 -3.12109 0.00015 -0.00297 -0.02035 -0.02320 3.13889 D19 0.00268 0.00088 -0.00199 0.00587 0.00397 0.00665 D20 0.45148 -0.00114 -0.01569 -0.04714 -0.06291 0.38857 D21 -2.70793 -0.00041 -0.01471 -0.02092 -0.03574 -2.74367 D22 -0.01263 -0.00041 0.00546 -0.00838 -0.00287 -0.01550 D23 2.93504 0.00100 0.00040 -0.00069 -0.00031 2.93472 D24 2.77392 -0.00012 0.01154 -0.00628 0.00537 2.77928 D25 -0.56160 0.00129 0.00648 0.00141 0.00792 -0.55368 D26 0.57185 -0.00043 -0.00601 -0.02442 -0.03044 0.54141 D27 2.73432 -0.00009 -0.00530 -0.02028 -0.02563 2.70870 D28 -1.53500 -0.00026 -0.00619 -0.02097 -0.02716 -1.56216 D29 -2.90859 -0.00038 0.00012 -0.02478 -0.02465 -2.93324 D30 -0.74612 -0.00005 0.00083 -0.02065 -0.01983 -0.76595 D31 1.26774 -0.00022 -0.00006 -0.02133 -0.02137 1.24638 D32 -1.13429 -0.00284 -0.00059 -0.04438 -0.04452 -1.17882 D33 1.80552 -0.00194 -0.00510 -0.02323 -0.02792 1.77760 D34 -2.94172 -0.00015 0.00641 0.00188 0.00810 -2.93362 D35 -0.00191 0.00076 0.00189 0.02303 0.02471 0.02280 D36 0.56605 -0.00066 -0.00654 -0.01246 -0.01908 0.54696 D37 -2.77733 0.00025 -0.01105 0.00869 -0.00247 -2.77980 D38 -0.92405 -0.00135 0.00003 -0.04422 -0.04448 -0.96853 D39 -2.94071 -0.00097 0.00067 -0.03935 -0.03896 -2.97967 D40 1.23331 -0.00101 0.00073 -0.03405 -0.03359 1.19972 D41 -2.66350 0.00038 0.00565 -0.02265 -0.01690 -2.68041 D42 1.60302 0.00076 0.00629 -0.01777 -0.01139 1.59164 D43 -0.50614 0.00071 0.00635 -0.01248 -0.00602 -0.51216 D44 0.82455 -0.00007 -0.00731 -0.02681 -0.03403 0.79052 D45 -1.19211 0.00031 -0.00666 -0.02193 -0.02851 -1.22062 D46 2.98191 0.00027 -0.00660 -0.01664 -0.02315 2.95876 D47 -0.02584 0.00069 -0.00197 0.03509 0.03309 0.00726 D48 3.12020 0.00037 -0.00092 0.03923 0.03833 -3.12466 D49 2.70849 0.00104 0.00786 0.05540 0.06314 2.77163 D50 -0.42866 0.00073 0.00892 0.05954 0.06837 -0.36029 D51 -0.01972 -0.00074 0.00000 0.01730 0.01737 -0.00235 D52 -2.96175 -0.00165 0.00430 -0.00380 0.00055 -2.96121 D53 2.92980 0.00075 -0.00488 0.02585 0.02106 2.95086 D54 -0.01222 -0.00016 -0.00057 0.00475 0.00423 -0.00799 D55 -0.04645 -0.00067 -0.00033 0.02823 0.02785 -0.01860 D56 -2.21136 -0.00089 -0.00146 0.02171 0.02025 -2.19111 D57 2.04084 -0.00055 -0.00068 0.02470 0.02398 2.06482 D58 2.10698 0.00056 0.00031 0.04781 0.04804 2.15502 D59 -0.05793 0.00035 -0.00082 0.04129 0.04045 -0.01749 D60 -2.08892 0.00068 -0.00004 0.04428 0.04418 -2.04474 D61 -2.14148 -0.00021 -0.00021 0.03770 0.03749 -2.10400 D62 1.97679 -0.00042 -0.00134 0.03118 0.02989 2.00668 D63 -0.05420 -0.00008 -0.00056 0.03417 0.03362 -0.02058 D64 -0.01880 -0.00047 0.00076 0.01600 0.01673 -0.00206 D65 3.10881 0.00009 0.00154 0.03649 0.03812 -3.13626 D66 0.02724 -0.00009 0.00071 -0.03094 -0.03027 -0.00303 D67 -3.11784 0.00015 -0.00012 -0.03421 -0.03442 3.13092 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.185902 0.001800 NO RMS Displacement 0.043130 0.001200 NO Predicted change in Energy=-8.184840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404362 -0.593449 -1.074113 2 6 0 1.355116 1.279888 0.361461 3 6 0 1.235224 -1.431978 0.129475 4 6 0 -0.320706 0.796877 -0.979554 5 1 0 -0.036941 -1.230406 -1.881125 6 1 0 0.147476 1.484138 -1.687515 7 6 0 0.861020 0.551043 1.426154 8 1 0 0.358330 1.047491 2.271518 9 6 0 0.800283 -0.851678 1.306947 10 1 0 0.257636 -1.441024 2.063265 11 1 0 1.019616 -2.494667 -0.069525 12 1 0 1.240079 2.376504 0.334637 13 6 0 2.329425 -0.808157 -0.665026 14 1 0 2.236765 -1.087737 -1.749548 15 1 0 3.299039 -1.259066 -0.306061 16 6 0 2.405167 0.705738 -0.524359 17 1 0 2.369017 1.186628 -1.539276 18 1 0 3.402559 0.984566 -0.077399 19 6 0 -1.562191 -1.020595 -0.236570 20 8 0 -2.079647 -2.092623 0.034273 21 8 0 -2.157142 0.120607 0.337805 22 6 0 -1.430808 1.248209 -0.093137 23 8 0 -1.826340 2.331131 0.308749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943812 0.000000 3 C 2.200000 2.724410 0.000000 4 C 1.396047 2.200000 2.935755 0.000000 5 H 1.091779 3.642608 2.387791 2.236790 0.000000 6 H 2.235432 2.387135 3.603940 1.092122 2.727681 7 C 3.026943 1.381636 2.398703 2.691531 3.862381 8 H 3.803634 2.167005 3.391911 3.330671 4.752841 9 C 2.680914 2.396948 1.382882 3.033552 3.317858 10 H 3.316589 3.391750 2.166865 3.821182 3.960978 11 H 2.579058 3.813866 1.102450 3.668634 2.448787 12 H 3.675511 1.102959 3.814007 2.580382 4.421558 13 C 2.772552 2.522476 1.489181 3.114202 2.693859 14 H 2.770575 3.292311 2.156923 3.268840 2.281974 15 H 3.840330 3.266605 2.116346 4.216995 3.689229 16 C 3.143815 1.488936 2.523112 2.765120 3.399023 17 H 3.328165 2.156267 3.305649 2.774852 3.427470 18 H 4.239838 2.114672 3.252664 3.835599 4.470983 19 C 1.491475 3.763050 2.851097 2.323040 2.252769 20 O 2.506515 4.824778 3.381403 3.531420 2.929985 21 O 2.361276 3.698710 3.736585 2.359083 3.353228 22 C 2.325426 2.822948 3.786909 1.490558 3.359062 23 O 3.533765 3.351053 4.854514 2.506112 4.547752 6 7 8 9 10 6 H 0.000000 7 C 3.327874 0.000000 8 H 3.988617 1.101726 0.000000 9 C 3.853440 1.409087 2.175446 0.000000 10 H 4.757842 2.176767 2.499243 1.101731 0.000000 11 H 4.382854 3.396845 4.297054 2.154576 2.497914 12 H 2.465603 2.160417 2.509037 3.399995 4.304285 13 C 3.325808 2.894248 3.993988 2.495766 3.483734 14 H 3.314139 3.829276 4.925109 3.385464 4.310372 15 H 4.400674 3.495854 4.540032 3.001922 3.859656 16 C 2.656314 2.492552 3.481848 2.890480 3.989520 17 H 2.246270 3.387004 4.310959 3.836222 4.933638 18 H 3.665735 2.984633 3.845609 3.472758 4.511815 19 C 3.361829 3.332664 3.775697 2.827059 2.962730 20 O 4.551686 4.192114 4.561722 3.384323 3.162955 21 O 3.357440 3.237141 3.305444 3.260513 3.353663 22 C 2.255812 2.836681 2.972018 3.368609 3.838344 23 O 2.932306 3.411629 3.205148 4.245683 4.653003 11 12 13 14 15 11 H 0.000000 12 H 4.892878 0.000000 13 C 2.216875 3.511134 0.000000 14 H 2.506667 4.163913 1.123806 0.000000 15 H 2.603541 4.226958 1.127975 1.800399 0.000000 16 C 3.516990 2.210602 1.522302 2.178532 2.169589 17 H 4.187240 2.490352 2.178313 2.287890 2.892607 18 H 4.217054 2.604531 2.170433 2.906820 2.257629 19 C 2.977670 4.440639 3.920890 4.089704 4.867571 20 O 3.126954 5.575293 4.645297 4.777365 5.453522 21 O 4.134897 4.078014 4.690155 5.012340 5.664625 22 C 4.473729 2.930815 4.323777 4.653110 5.357538 23 O 5.615237 3.066864 5.298467 5.695092 6.287847 16 17 18 19 20 16 C 0.000000 17 H 1.123663 0.000000 18 H 1.127967 1.801700 0.000000 19 C 4.336240 4.692896 5.356748 0.000000 20 O 5.315679 5.746316 6.287777 1.220802 0.000000 21 O 4.679783 5.014574 5.641729 1.409332 2.235290 22 C 3.898067 4.066175 4.840578 2.277127 3.405639 23 O 4.608863 4.725050 5.413293 3.406056 4.439493 21 22 23 21 O 0.000000 22 C 1.408815 0.000000 23 O 2.235328 1.220934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286814 -0.698962 -1.055963 2 6 0 1.295071 1.356019 0.337137 3 6 0 1.327950 -1.367599 0.280247 4 6 0 -0.280252 0.697057 -1.049993 5 1 0 0.155217 -1.364863 -1.799713 6 1 0 0.188577 1.362528 -1.778057 7 6 0 0.783675 0.670416 1.422190 8 1 0 0.211979 1.191308 2.206814 9 6 0 0.801915 -0.738263 1.393614 10 1 0 0.251205 -1.307182 2.159682 11 1 0 1.178389 -2.451060 0.141899 12 1 0 1.125086 2.440701 0.231841 13 6 0 2.428941 -0.736410 -0.498906 14 1 0 2.408360 -1.089203 -1.565701 15 1 0 3.400216 -1.109490 -0.063288 16 6 0 2.418784 0.785242 -0.455588 17 1 0 2.411569 1.197764 -1.500764 18 1 0 3.375387 1.146444 0.020599 19 6 0 -1.463701 -1.134933 -0.250131 20 8 0 -1.938657 -2.214369 0.065452 21 8 0 -2.146396 0.006079 0.217025 22 6 0 -1.457536 1.142185 -0.251477 23 8 0 -1.929220 2.225107 0.057512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633393 0.8630787 0.6517593 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1029776326 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.521604657564E-01 A.U. after 18 cycles Convg = 0.4893D-08 -V/T = 0.9989 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 -0.008070269 0.005534188 -0.005562498 2 6 0.007676305 0.002343855 0.007430269 3 6 0.006216621 -0.003078620 0.008248314 4 6 -0.007847703 -0.003130669 -0.006870617 5 1 0.001008811 0.000260345 0.000048683 6 1 0.000021856 -0.000340266 -0.000124875 7 6 -0.000107053 0.001053754 -0.000127809 8 1 0.000534829 -0.000126655 -0.000344533 9 6 0.000839457 -0.001338652 -0.001025945 10 1 0.000360787 0.000332084 -0.000381472 11 1 0.001131344 -0.000021121 -0.000591157 12 1 0.000345801 -0.000335870 0.000265870 13 6 -0.000126879 -0.001153358 -0.000760799 14 1 -0.000792040 0.000104885 0.001005111 15 1 -0.000722008 0.000332308 -0.000223085 16 6 0.000146459 0.000570605 -0.000702826 17 1 -0.000489180 -0.000244802 0.000881752 18 1 -0.000627133 -0.000280224 -0.000468196 19 6 -0.000494175 -0.001240477 0.000443161 20 8 0.000427219 0.000903002 -0.000628834 21 8 0.000150157 -0.000387797 -0.000322409 22 6 -0.000032042 0.001202938 0.000549061 23 8 0.000448837 -0.000959453 -0.000737167 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248314 RMS 0.002701726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010284119 RMS 0.001431098 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -4.53D-04 DEPred=-8.18D-04 R= 5.54D-01 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.4000D+00 7.8352D-01 Trust test= 5.54D-01 RLast= 2.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00476 0.00800 0.01147 0.01303 Eigenvalues --- 0.01529 0.01981 0.02162 0.02303 0.02567 Eigenvalues --- 0.02703 0.02918 0.03180 0.03542 0.03809 Eigenvalues --- 0.03928 0.04101 0.04300 0.04598 0.04853 Eigenvalues --- 0.05563 0.06610 0.06864 0.07081 0.07467 Eigenvalues --- 0.07819 0.08405 0.10063 0.10608 0.10801 Eigenvalues --- 0.12534 0.13563 0.15628 0.17041 0.17941 Eigenvalues --- 0.20175 0.23608 0.25521 0.28946 0.30592 Eigenvalues --- 0.31924 0.32996 0.35002 0.36856 0.37724 Eigenvalues --- 0.37820 0.38308 0.38913 0.39453 0.39699 Eigenvalues --- 0.40589 0.41398 0.41759 0.42165 0.42355 Eigenvalues --- 0.44255 0.47337 0.61506 0.78222 1.31695 Eigenvalues --- 1.329471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84555261D-04 EMin= 1.64388318D-03 Quartic linear search produced a step of -0.28757. Iteration 1 RMS(Cart)= 0.02692710 RMS(Int)= 0.00024239 Iteration 2 RMS(Cart)= 0.00036983 RMS(Int)= 0.00003273 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003273 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01024 0.00000 0.00000 0.00000 4.15740 R2 2.63815 -0.00140 -0.00136 -0.00068 -0.00205 2.63609 R3 2.06316 0.00015 -0.00060 0.00162 0.00102 2.06418 R4 2.81848 -0.00027 -0.00131 0.00081 -0.00055 2.81793 R5 4.15740 0.01028 0.00000 0.00000 0.00000 4.15740 R6 2.61091 -0.00119 -0.00217 0.00190 -0.00026 2.61065 R7 2.08429 -0.00038 0.00042 -0.00152 -0.00109 2.08320 R8 2.81368 -0.00024 -0.00095 0.00201 0.00106 2.81474 R9 2.61327 -0.00127 -0.00271 -0.00144 -0.00416 2.60910 R10 2.08333 -0.00009 -0.00063 0.00134 0.00072 2.08404 R11 2.81414 -0.00165 -0.00031 0.00101 0.00069 2.81483 R12 2.06381 -0.00012 0.00009 0.00020 0.00029 2.06410 R13 2.81675 -0.00046 -0.00156 0.00229 0.00076 2.81750 R14 2.08196 -0.00057 0.00090 -0.00264 -0.00174 2.08022 R15 2.66279 0.00056 -0.00298 0.00528 0.00230 2.66509 R16 2.08197 -0.00062 0.00100 -0.00265 -0.00165 2.08032 R17 2.12368 -0.00093 0.00123 -0.00364 -0.00241 2.12128 R18 2.13156 -0.00082 0.00071 -0.00355 -0.00284 2.12873 R19 2.87673 0.00020 -0.00163 0.00360 0.00197 2.87870 R20 2.12342 -0.00089 0.00120 -0.00357 -0.00237 2.12104 R21 2.13155 -0.00081 0.00083 -0.00360 -0.00277 2.12878 R22 2.30698 -0.00111 0.00088 -0.00240 -0.00152 2.30546 R23 2.66325 -0.00019 0.00032 -0.00044 -0.00012 2.66313 R24 2.66227 0.00033 -0.00047 0.00165 0.00123 2.66350 R25 2.30723 -0.00124 0.00092 -0.00261 -0.00169 2.30554 A1 1.87326 0.00033 0.00291 -0.00168 0.00121 1.87447 A2 1.50196 -0.00066 0.00045 -0.01176 -0.01137 1.49059 A3 1.73369 0.00041 0.00829 -0.00408 0.00425 1.73794 A4 2.22802 -0.00056 -0.00251 -0.00385 -0.00632 2.22170 A5 1.86889 0.00044 -0.00034 0.00249 0.00222 1.87111 A6 2.10511 0.00012 -0.00220 0.00950 0.00741 2.11252 A7 2.10126 0.00010 0.00215 -0.00507 -0.00294 2.09832 A8 2.10278 -0.00007 -0.00193 0.00390 0.00201 2.10479 A9 2.02916 0.00002 -0.00088 0.00170 0.00081 2.02997 A10 1.64234 0.00323 0.01377 0.00750 0.02132 1.66366 A11 1.69400 0.00028 0.00437 0.00335 0.00776 1.70176 A12 1.66700 -0.00360 -0.01317 -0.01620 -0.02945 1.63755 A13 2.09057 0.00013 0.00639 0.00346 0.00994 2.10051 A14 2.10549 0.00015 -0.00123 0.00453 0.00332 2.10882 A15 2.03889 -0.00027 -0.00711 -0.00625 -0.01339 2.02550 A16 2.22496 -0.00039 -0.00340 0.00136 -0.00200 2.22296 A17 1.87256 0.00017 0.00030 -0.00048 -0.00018 1.87238 A18 2.11090 0.00018 -0.00030 0.00124 0.00102 2.11192 A19 2.11385 -0.00007 -0.00152 0.00213 0.00059 2.11444 A20 2.06617 -0.00034 -0.00008 0.00061 0.00055 2.06672 A21 2.08727 0.00037 0.00144 -0.00101 0.00041 2.08768 A22 2.06714 0.00051 0.00031 0.00017 0.00048 2.06762 A23 2.11175 -0.00012 -0.00109 0.00281 0.00173 2.11348 A24 2.08940 -0.00034 -0.00003 -0.00109 -0.00113 2.08827 A25 1.92844 -0.00090 -0.00442 -0.00067 -0.00509 1.92335 A26 1.86959 0.00049 0.00235 0.00060 0.00294 1.87253 A27 1.98652 -0.00006 -0.00055 0.00103 0.00051 1.98702 A28 1.85307 0.00018 0.00218 -0.00002 0.00215 1.85522 A29 1.91844 0.00076 0.00053 -0.00056 -0.00002 1.91842 A30 1.90220 -0.00047 0.00019 -0.00042 -0.00022 1.90197 A31 1.98599 0.00021 -0.00058 0.00000 -0.00056 1.98543 A32 1.92798 -0.00023 -0.00139 -0.00274 -0.00414 1.92384 A33 1.86767 -0.00007 0.00086 0.00288 0.00373 1.87140 A34 1.91829 0.00041 0.00010 0.00030 0.00039 1.91868 A35 1.90333 -0.00045 0.00056 -0.00116 -0.00061 1.90273 A36 1.85517 0.00011 0.00057 0.00087 0.00145 1.85662 A37 2.35339 -0.00009 0.00108 -0.00249 -0.00136 2.35203 A38 1.90146 -0.00034 0.00070 -0.00276 -0.00210 1.89936 A39 2.02830 0.00042 -0.00180 0.00514 0.00338 2.03169 A40 1.88158 -0.00005 -0.00137 0.00297 0.00163 1.88321 A41 1.90025 -0.00023 0.00060 -0.00221 -0.00158 1.89867 A42 2.35405 -0.00019 0.00085 -0.00196 -0.00114 2.35291 A43 2.02885 0.00042 -0.00144 0.00411 0.00264 2.03150 D1 1.04484 0.00029 -0.00723 -0.01695 -0.02420 1.02064 D2 -3.13163 0.00107 0.00313 -0.01150 -0.00844 -3.14007 D3 -1.07302 0.00015 -0.00591 -0.02041 -0.02637 -1.09939 D4 -2.99884 -0.00048 -0.00927 -0.02533 -0.03456 -3.03340 D5 -0.89212 0.00030 0.00110 -0.01989 -0.01880 -0.91092 D6 1.16649 -0.00062 -0.00794 -0.02880 -0.03673 1.12976 D7 -0.89753 -0.00045 -0.01121 -0.01754 -0.02869 -0.92622 D8 1.20919 0.00033 -0.00085 -0.01209 -0.01293 1.19626 D9 -3.01539 -0.00059 -0.00988 -0.02100 -0.03086 -3.04625 D10 1.69488 -0.00060 0.00421 0.00046 0.00470 1.69958 D11 -1.85615 -0.00062 -0.00413 0.00618 0.00204 -1.85411 D12 -0.02626 0.00026 0.00232 0.01921 0.02152 -0.00474 D13 2.70590 0.00024 -0.00602 0.02494 0.01886 2.72476 D14 -2.74038 0.00018 0.01464 -0.00379 0.01090 -2.72948 D15 -0.00822 0.00015 0.00630 0.00194 0.00824 0.00001 D16 -1.19848 0.00028 0.01309 -0.02934 -0.01629 -1.21477 D17 1.95247 0.00051 0.00528 -0.01353 -0.00829 1.94417 D18 3.13889 -0.00037 0.00667 -0.02665 -0.01997 3.11892 D19 0.00665 -0.00014 -0.00114 -0.01083 -0.01197 -0.00532 D20 0.38857 -0.00024 0.01809 -0.04393 -0.02585 0.36272 D21 -2.74367 -0.00001 0.01028 -0.02812 -0.01785 -2.76152 D22 -0.01550 0.00012 0.00083 -0.00550 -0.00467 -0.02017 D23 2.93472 -0.00002 0.00009 0.00472 0.00479 2.93951 D24 2.77928 0.00027 -0.00154 -0.00337 -0.00491 2.77437 D25 -0.55368 0.00014 -0.00228 0.00684 0.00455 -0.54913 D26 0.54141 -0.00073 0.00875 -0.01468 -0.00591 0.53550 D27 2.70870 -0.00022 0.00737 -0.01643 -0.00905 2.69965 D28 -1.56216 -0.00024 0.00781 -0.01521 -0.00739 -1.56955 D29 -2.93324 -0.00056 0.00709 -0.01396 -0.00687 -2.94011 D30 -0.76595 -0.00005 0.00570 -0.01571 -0.01001 -0.77596 D31 1.24638 -0.00007 0.00614 -0.01449 -0.00836 1.23802 D32 -1.17882 0.00155 0.01280 0.00006 0.01285 -1.16597 D33 1.77760 0.00181 0.00803 0.01152 0.01951 1.79712 D34 -2.93362 -0.00072 -0.00233 -0.00893 -0.01116 -2.94478 D35 0.02280 -0.00046 -0.00711 0.00253 -0.00449 0.01831 D36 0.54696 -0.00068 0.00549 -0.01364 -0.00815 0.53881 D37 -2.77980 -0.00042 0.00071 -0.00218 -0.00148 -2.78128 D38 -0.96853 0.00142 0.01279 0.00498 0.01770 -0.95082 D39 -2.97967 0.00140 0.01120 0.00501 0.01615 -2.96352 D40 1.19972 0.00169 0.00966 0.00448 0.01406 1.21378 D41 -2.68041 -0.00020 0.00486 0.00525 0.01012 -2.67029 D42 1.59164 -0.00022 0.00327 0.00529 0.00856 1.60020 D43 -0.51216 0.00006 0.00173 0.00476 0.00648 -0.50568 D44 0.79052 -0.00023 0.00979 -0.00107 0.00878 0.79930 D45 -1.22062 -0.00026 0.00820 -0.00103 0.00722 -1.21340 D46 2.95876 0.00003 0.00666 -0.00156 0.00514 2.96390 D47 0.00726 -0.00012 -0.00952 0.00754 -0.00196 0.00529 D48 -3.12466 0.00020 -0.01102 0.01609 0.00507 -3.11959 D49 2.77163 -0.00031 -0.01816 0.01288 -0.00525 2.76638 D50 -0.36029 0.00002 -0.01966 0.02143 0.00178 -0.35851 D51 -0.00235 0.00077 -0.00500 0.00745 0.00246 0.00011 D52 -2.96121 0.00048 -0.00016 -0.00428 -0.00441 -2.96562 D53 2.95086 0.00058 -0.00606 0.01786 0.01180 2.96266 D54 -0.00799 0.00030 -0.00122 0.00613 0.00492 -0.00307 D55 -0.01860 0.00067 -0.00801 0.00794 -0.00007 -0.01867 D56 -2.19111 0.00050 -0.00582 0.01132 0.00550 -2.18561 D57 2.06482 0.00040 -0.00690 0.01078 0.00388 2.06870 D58 2.15502 0.00004 -0.01382 0.00738 -0.00643 2.14859 D59 -0.01749 -0.00013 -0.01163 0.01077 -0.00086 -0.01835 D60 -2.04474 -0.00023 -0.01270 0.01022 -0.00248 -2.04722 D61 -2.10400 0.00042 -0.01078 0.00681 -0.00398 -2.10798 D62 2.00668 0.00025 -0.00860 0.01019 0.00159 2.00827 D63 -0.02058 0.00015 -0.00967 0.00964 -0.00003 -0.02061 D64 -0.00206 0.00007 -0.00481 0.01552 0.01068 0.00862 D65 -3.13626 0.00025 -0.01096 0.02805 0.01705 -3.11921 D66 -0.00303 0.00003 0.00870 -0.01429 -0.00558 -0.00861 D67 3.13092 -0.00023 0.00990 -0.02108 -0.01117 3.11975 Item Value Threshold Converged? Maximum Force 0.003729 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.129501 0.001800 NO RMS Displacement 0.026990 0.001200 NO Predicted change in Energy=-2.307256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389316 -0.588740 -1.075155 2 6 0 1.360936 1.282855 0.372872 3 6 0 1.229264 -1.430911 0.154050 4 6 0 -0.312255 0.800233 -0.971564 5 1 0 0.010699 -1.215972 -1.874982 6 1 0 0.164052 1.491677 -1.670207 7 6 0 0.880596 0.558695 1.446838 8 1 0 0.400902 1.058955 2.302063 9 6 0 0.812654 -0.845361 1.332963 10 1 0 0.283154 -1.429080 2.101592 11 1 0 1.020864 -2.495733 -0.043323 12 1 0 1.252038 2.379601 0.349846 13 6 0 2.308465 -0.812645 -0.665596 14 1 0 2.185880 -1.095709 -1.744912 15 1 0 3.284349 -1.263797 -0.329361 16 6 0 2.391419 0.702619 -0.532684 17 1 0 2.329773 1.179627 -1.546814 18 1 0 3.399092 0.979611 -0.112122 19 6 0 -1.565689 -1.026544 -0.270106 20 8 0 -2.093400 -2.100922 -0.034256 21 8 0 -2.169010 0.108378 0.307818 22 6 0 -1.439156 1.242624 -0.101310 23 8 0 -1.846693 2.321981 0.295426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943303 0.000000 3 C 2.200000 2.725757 0.000000 4 C 1.394960 2.200000 2.936204 0.000000 5 H 1.092317 3.622171 2.376567 2.232833 0.000000 6 H 2.233481 2.377038 3.606121 1.092276 2.719708 7 C 3.047906 1.381498 2.398208 2.707380 3.865314 8 H 3.839915 2.166466 3.391103 3.360382 4.772343 9 C 2.703631 2.398269 1.380678 3.047006 3.327371 10 H 3.354118 3.391855 2.165190 3.842999 3.991590 11 H 2.586486 3.816621 1.102829 3.674538 2.452182 12 H 3.679092 1.102380 3.815607 2.586029 4.406692 13 C 2.737863 2.523361 1.489546 3.092437 2.627740 14 H 2.708731 3.289849 2.152563 3.230068 2.182383 15 H 3.808901 3.267734 2.117779 4.196213 3.620500 16 C 3.113578 1.489497 2.524709 2.740803 3.339249 17 H 3.277655 2.152788 3.304386 2.730415 3.350327 18 H 4.211792 2.116898 3.254170 3.813780 4.405618 19 C 1.491184 3.783104 2.855728 2.323844 2.257545 20 O 2.504809 4.852642 3.394771 3.530966 2.932344 21 O 2.359216 3.720772 3.733808 2.358606 3.357030 22 C 2.324743 2.840243 3.785956 1.490959 3.360459 23 O 3.531959 3.372635 4.854452 2.505091 4.547273 6 7 8 9 10 6 H 0.000000 7 C 3.331646 0.000000 8 H 4.002784 1.100807 0.000000 9 C 3.860242 1.410303 2.176031 0.000000 10 H 4.771947 2.176439 2.498874 1.100858 0.000000 11 H 4.390936 3.401438 4.303602 2.158991 2.506516 12 H 2.460231 2.158023 2.505931 3.399994 4.302721 13 C 3.304187 2.895127 3.993580 2.496550 3.484137 14 H 3.284499 3.824668 4.920033 3.379607 4.304311 15 H 4.373415 3.500626 4.542448 3.007938 3.865750 16 C 2.622544 2.494355 3.482086 2.892988 3.991031 17 H 2.191563 3.383433 4.306850 3.833450 4.929996 18 H 3.627027 2.991714 3.850160 3.479722 4.517897 19 C 3.360614 3.383074 3.851343 2.873878 3.034009 20 O 4.547438 4.255802 4.654541 3.448314 3.265154 21 O 3.356975 3.286373 3.388961 3.294064 3.405072 22 C 2.256932 2.871545 3.032449 3.389316 3.867445 23 O 2.931930 3.445727 3.267034 4.263879 4.676425 11 12 13 14 15 11 H 0.000000 12 H 4.896622 0.000000 13 C 2.208603 3.512492 0.000000 14 H 2.492536 4.163875 1.122530 0.000000 15 H 2.592846 4.226814 1.126473 1.799631 0.000000 16 C 3.513880 2.211181 1.523342 2.178468 2.169206 17 H 4.181148 2.489733 2.178565 2.288471 2.892011 18 H 4.211736 2.604463 2.169789 2.906001 2.256820 19 C 2.983321 4.463827 3.900158 4.031638 4.856199 20 O 3.139203 5.604871 4.629759 4.716888 5.450509 21 O 4.132795 4.106554 4.673714 4.962720 5.659327 22 C 4.475530 2.956143 4.311289 4.616287 5.352163 23 O 5.616761 3.099744 5.292900 5.666147 6.290926 16 17 18 19 20 16 C 0.000000 17 H 1.122407 0.000000 18 H 1.126500 1.800497 0.000000 19 C 4.326391 4.655297 5.357114 0.000000 20 O 5.312426 5.710892 6.297874 1.219997 0.000000 21 O 4.675156 4.982598 5.651474 1.409270 2.236904 22 C 3.892428 4.037112 4.845403 2.278953 3.407614 23 O 4.611908 4.705495 5.430131 3.407552 4.442030 21 22 23 21 O 0.000000 22 C 1.409463 0.000000 23 O 2.236980 1.220040 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288353 -0.701703 -1.038210 2 6 0 1.315910 1.358151 0.320603 3 6 0 1.318854 -1.367577 0.308452 4 6 0 -0.279884 0.693230 -1.040030 5 1 0 0.170942 -1.367300 -1.772502 6 1 0 0.190466 1.352338 -1.773115 7 6 0 0.828549 0.694711 1.430046 8 1 0 0.293472 1.234132 2.226597 9 6 0 0.830280 -0.715574 1.423109 10 1 0 0.299131 -1.264712 2.215710 11 1 0 1.167869 -2.453260 0.187097 12 1 0 1.157211 2.443303 0.208788 13 6 0 2.399070 -0.760839 -0.518441 14 1 0 2.331548 -1.130588 -1.576174 15 1 0 3.381114 -1.136617 -0.114310 16 6 0 2.406427 0.762381 -0.500635 17 1 0 2.361947 1.157534 -1.550240 18 1 0 3.383159 1.119725 -0.067848 19 6 0 -1.473372 -1.134607 -0.243256 20 8 0 -1.959382 -2.212691 0.056617 21 8 0 -2.150585 0.009774 0.223452 22 6 0 -1.458883 1.144297 -0.246646 23 8 0 -1.931090 2.229245 0.050686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569102 0.8592194 0.6507854 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7095569941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523648640621E-01 A.U. after 14 cycles Convg = 0.4694D-08 -V/T = 0.9989 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 -0.008159463 0.005128537 -0.006005490 2 6 0.008034401 0.001500369 0.008268032 3 6 0.007794232 -0.004071616 0.006676297 4 6 -0.008496764 -0.002706870 -0.006529503 5 1 -0.000456824 -0.000045793 -0.000022097 6 1 -0.000410514 -0.000044911 -0.000158878 7 6 0.000187118 0.000405365 -0.001378541 8 1 0.000017574 0.000060700 -0.000124312 9 6 0.000495441 -0.000172293 -0.000673377 10 1 0.000001578 0.000032855 -0.000082366 11 1 0.000183192 0.000180698 0.000244030 12 1 0.000325305 0.000024344 -0.000030113 13 6 0.000211987 0.000451730 0.000182546 14 1 0.000052962 -0.000005116 -0.000003085 15 1 -0.000079054 0.000006953 0.000082315 16 6 -0.000369025 -0.000429040 0.000021147 17 1 0.000078267 -0.000026571 -0.000006862 18 1 -0.000069164 -0.000002263 -0.000017319 19 6 0.000731243 0.000404064 -0.000324519 20 8 -0.000141217 -0.000037434 0.000172690 21 8 -0.000333349 0.000034855 0.000016633 22 6 0.000488763 -0.000667801 -0.000424009 23 8 -0.000086692 -0.000020761 0.000116784 ------------------------------------------------------------------- Cartesian Forces: Max 0.008496764 RMS 0.002729722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011439237 RMS 0.001395789 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.04D-04 DEPred=-2.31D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.4000D+00 3.6144D-01 Trust test= 8.86D-01 RLast= 1.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00473 0.00839 0.01144 0.01284 Eigenvalues --- 0.01523 0.01980 0.02153 0.02330 0.02567 Eigenvalues --- 0.02790 0.02969 0.03186 0.03552 0.03808 Eigenvalues --- 0.03902 0.04044 0.04292 0.04530 0.04823 Eigenvalues --- 0.05896 0.06595 0.06888 0.07061 0.07474 Eigenvalues --- 0.07883 0.08424 0.10123 0.10614 0.10799 Eigenvalues --- 0.12703 0.13578 0.15960 0.17119 0.17909 Eigenvalues --- 0.20168 0.23816 0.25686 0.29319 0.30492 Eigenvalues --- 0.32313 0.33293 0.35194 0.36846 0.37732 Eigenvalues --- 0.37817 0.38336 0.38989 0.39480 0.39702 Eigenvalues --- 0.40548 0.41411 0.41777 0.42198 0.42390 Eigenvalues --- 0.44254 0.47215 0.62086 0.79128 1.31289 Eigenvalues --- 1.329531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.32004190D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87909 0.12091 Iteration 1 RMS(Cart)= 0.00768397 RMS(Int)= 0.00002586 Iteration 2 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.15740 0.01144 0.00000 0.00000 0.00000 4.15740 R2 2.63609 -0.00060 0.00025 -0.00217 -0.00193 2.63416 R3 2.06418 -0.00012 -0.00012 0.00006 -0.00006 2.06412 R4 2.81793 -0.00042 0.00007 -0.00051 -0.00045 2.81748 R5 4.15740 0.01114 0.00000 0.00000 0.00000 4.15740 R6 2.61065 -0.00161 0.00003 -0.00458 -0.00455 2.60610 R7 2.08320 -0.00001 0.00013 0.00003 0.00016 2.08336 R8 2.81474 -0.00024 -0.00013 0.00009 -0.00005 2.81469 R9 2.60910 -0.00099 0.00050 -0.00220 -0.00169 2.60741 R10 2.08404 -0.00025 -0.00009 -0.00033 -0.00042 2.08363 R11 2.81483 -0.00017 -0.00008 0.00044 0.00036 2.81519 R12 2.06410 -0.00011 -0.00004 -0.00008 -0.00011 2.06399 R13 2.81750 -0.00042 -0.00009 -0.00027 -0.00036 2.81714 R14 2.08022 -0.00008 0.00021 -0.00029 -0.00008 2.08015 R15 2.66509 -0.00028 -0.00028 0.00082 0.00055 2.66564 R16 2.08032 -0.00008 0.00020 -0.00040 -0.00021 2.08011 R17 2.12128 0.00000 0.00029 -0.00062 -0.00032 2.12095 R18 2.12873 -0.00005 0.00034 -0.00055 -0.00020 2.12852 R19 2.87870 -0.00065 -0.00024 -0.00156 -0.00180 2.87690 R20 2.12104 -0.00001 0.00029 -0.00043 -0.00014 2.12090 R21 2.12878 -0.00007 0.00034 -0.00057 -0.00024 2.12854 R22 2.30546 0.00013 0.00018 -0.00016 0.00002 2.30548 R23 2.66313 -0.00025 0.00001 0.00010 0.00011 2.66325 R24 2.66350 -0.00024 -0.00015 0.00020 0.00006 2.66356 R25 2.30554 0.00005 0.00020 -0.00024 -0.00004 2.30551 A1 1.87447 0.00041 -0.00015 0.00475 0.00460 1.87907 A2 1.49059 0.00016 0.00137 0.00215 0.00350 1.49409 A3 1.73794 -0.00050 -0.00051 -0.00787 -0.00839 1.72955 A4 2.22170 0.00004 0.00076 0.00253 0.00328 2.22498 A5 1.87111 0.00005 -0.00027 0.00094 0.00069 1.87180 A6 2.11252 -0.00016 -0.00090 -0.00358 -0.00447 2.10805 A7 2.09832 0.00017 0.00035 0.00175 0.00212 2.10044 A8 2.10479 0.00008 -0.00024 0.00254 0.00227 2.10706 A9 2.02997 -0.00026 -0.00010 -0.00434 -0.00442 2.02554 A10 1.66366 -0.00040 -0.00258 -0.00056 -0.00314 1.66053 A11 1.70176 -0.00005 -0.00094 0.00484 0.00393 1.70569 A12 1.63755 0.00061 0.00356 -0.00151 0.00206 1.63961 A13 2.10051 0.00002 -0.00120 0.00110 -0.00007 2.10043 A14 2.10882 -0.00007 -0.00040 -0.00093 -0.00136 2.10746 A15 2.02550 0.00000 0.00162 -0.00108 0.00053 2.02603 A16 2.22296 0.00007 0.00024 0.00039 0.00063 2.22358 A17 1.87238 -0.00012 0.00002 -0.00040 -0.00039 1.87199 A18 2.11192 0.00001 -0.00012 -0.00142 -0.00155 2.11037 A19 2.11444 -0.00016 -0.00007 -0.00020 -0.00027 2.11417 A20 2.06672 0.00012 -0.00007 0.00045 0.00038 2.06710 A21 2.08768 0.00007 -0.00005 -0.00011 -0.00015 2.08753 A22 2.06762 0.00004 -0.00006 0.00043 0.00038 2.06799 A23 2.11348 -0.00006 -0.00021 0.00048 0.00027 2.11375 A24 2.08827 0.00002 0.00014 -0.00104 -0.00090 2.08737 A25 1.92335 0.00009 0.00062 -0.00004 0.00058 1.92393 A26 1.87253 -0.00003 -0.00036 -0.00104 -0.00139 1.87114 A27 1.98702 -0.00014 -0.00006 -0.00046 -0.00054 1.98648 A28 1.85522 -0.00001 -0.00026 0.00052 0.00026 1.85548 A29 1.91842 0.00007 0.00000 0.00069 0.00070 1.91913 A30 1.90197 0.00003 0.00003 0.00036 0.00039 1.90236 A31 1.98543 0.00001 0.00007 0.00096 0.00100 1.98643 A32 1.92384 0.00007 0.00050 -0.00100 -0.00049 1.92335 A33 1.87140 -0.00004 -0.00045 -0.00003 -0.00047 1.87093 A34 1.91868 0.00000 -0.00005 0.00051 0.00047 1.91915 A35 1.90273 -0.00002 0.00007 -0.00007 0.00001 1.90274 A36 1.85662 -0.00001 -0.00018 -0.00047 -0.00065 1.85597 A37 2.35203 0.00011 0.00016 0.00048 0.00065 2.35268 A38 1.89936 0.00018 0.00025 -0.00022 0.00003 1.89939 A39 2.03169 -0.00030 -0.00041 -0.00028 -0.00068 2.03100 A40 1.88321 -0.00040 -0.00020 -0.00076 -0.00096 1.88225 A41 1.89867 0.00029 0.00019 0.00047 0.00066 1.89933 A42 2.35291 0.00001 0.00014 -0.00015 -0.00002 2.35289 A43 2.03150 -0.00029 -0.00032 -0.00034 -0.00066 2.03084 D1 1.02064 -0.00002 0.00293 -0.00875 -0.00582 1.01481 D2 -3.14007 -0.00010 0.00102 -0.00682 -0.00582 3.13729 D3 -1.09939 0.00001 0.00319 -0.00750 -0.00433 -1.10372 D4 -3.03340 0.00014 0.00418 -0.00469 -0.00049 -3.03389 D5 -0.91092 0.00006 0.00227 -0.00276 -0.00049 -0.91141 D6 1.12976 0.00017 0.00444 -0.00344 0.00100 1.13076 D7 -0.92622 0.00000 0.00347 -0.00806 -0.00457 -0.93079 D8 1.19626 -0.00008 0.00156 -0.00612 -0.00457 1.19169 D9 -3.04625 0.00003 0.00373 -0.00681 -0.00307 -3.04932 D10 1.69958 0.00049 -0.00057 0.01230 0.01174 1.71132 D11 -1.85411 0.00037 -0.00025 0.00821 0.00796 -1.84615 D12 -0.00474 -0.00007 -0.00260 0.00454 0.00194 -0.00280 D13 2.72476 -0.00019 -0.00228 0.00044 -0.00184 2.72292 D14 -2.72948 0.00013 -0.00132 0.00579 0.00448 -2.72501 D15 0.00001 0.00001 -0.00100 0.00170 0.00070 0.00071 D16 -1.21477 0.00018 0.00197 0.00079 0.00276 -1.21201 D17 1.94417 0.00026 0.00100 0.00223 0.00324 1.94741 D18 3.11892 -0.00008 0.00241 -0.00152 0.00089 3.11981 D19 -0.00532 0.00000 0.00145 -0.00008 0.00137 -0.00395 D20 0.36272 0.00004 0.00313 -0.00203 0.00110 0.36382 D21 -2.76152 0.00012 0.00216 -0.00059 0.00158 -2.75994 D22 -0.02017 0.00006 0.00056 0.00655 0.00711 -0.01306 D23 2.93951 0.00026 -0.00058 0.00744 0.00686 2.94638 D24 2.77437 -0.00004 0.00059 0.00556 0.00615 2.78052 D25 -0.54913 0.00016 -0.00055 0.00645 0.00590 -0.54323 D26 0.53550 -0.00006 0.00071 -0.01287 -0.01216 0.52334 D27 2.69965 0.00000 0.00109 -0.01227 -0.01118 2.68847 D28 -1.56955 -0.00001 0.00089 -0.01336 -0.01247 -1.58202 D29 -2.94011 -0.00008 0.00083 -0.01273 -0.01190 -2.95201 D30 -0.77596 -0.00002 0.00121 -0.01213 -0.01092 -0.78688 D31 1.23802 -0.00002 0.00101 -0.01322 -0.01221 1.22581 D32 -1.16597 -0.00032 -0.00155 0.00304 0.00147 -1.16450 D33 1.79712 -0.00034 -0.00236 0.00210 -0.00027 1.79685 D34 -2.94478 -0.00002 0.00135 -0.00256 -0.00121 -2.94599 D35 0.01831 -0.00004 0.00054 -0.00350 -0.00295 0.01535 D36 0.53881 0.00013 0.00099 0.00075 0.00174 0.54055 D37 -2.78128 0.00011 0.00018 -0.00018 0.00000 -2.78129 D38 -0.95082 -0.00012 -0.00214 -0.00958 -0.01170 -0.96253 D39 -2.96352 -0.00014 -0.00195 -0.00960 -0.01154 -2.97506 D40 1.21378 -0.00007 -0.00170 -0.00903 -0.01072 1.20306 D41 -2.67029 0.00000 -0.00122 -0.00784 -0.00907 -2.67936 D42 1.60020 -0.00002 -0.00104 -0.00786 -0.00890 1.59130 D43 -0.50568 0.00005 -0.00078 -0.00730 -0.00808 -0.51377 D44 0.79930 0.00014 -0.00106 -0.00507 -0.00614 0.79316 D45 -1.21340 0.00012 -0.00087 -0.00509 -0.00598 -1.21938 D46 2.96390 0.00019 -0.00062 -0.00453 -0.00516 2.95874 D47 0.00529 -0.00001 0.00024 -0.00278 -0.00255 0.00275 D48 -3.11959 0.00001 -0.00061 -0.00083 -0.00144 -3.12103 D49 2.76638 -0.00010 0.00063 -0.00607 -0.00543 2.76095 D50 -0.35851 -0.00008 -0.00022 -0.00412 -0.00433 -0.36284 D51 0.00011 -0.00021 -0.00030 -0.00029 -0.00060 -0.00048 D52 -2.96562 -0.00018 0.00053 0.00047 0.00100 -2.96462 D53 2.96266 -0.00004 -0.00143 0.00057 -0.00086 2.96181 D54 -0.00307 -0.00001 -0.00060 0.00134 0.00074 -0.00233 D55 -0.01867 0.00001 0.00001 0.01285 0.01286 -0.00580 D56 -2.18561 -0.00009 -0.00067 0.01307 0.01241 -2.17320 D57 2.06870 -0.00006 -0.00047 0.01339 0.01292 2.08162 D58 2.14859 0.00007 0.00078 0.01300 0.01378 2.16238 D59 -0.01835 -0.00003 0.00010 0.01322 0.01333 -0.00502 D60 -2.04722 0.00000 0.00030 0.01354 0.01384 -2.03338 D61 -2.10798 0.00011 0.00048 0.01422 0.01471 -2.09327 D62 2.00827 0.00001 -0.00019 0.01444 0.01425 2.02252 D63 -0.02061 0.00005 0.00000 0.01476 0.01476 -0.00584 D64 0.00862 0.00000 -0.00129 -0.00168 -0.00296 0.00566 D65 -3.11921 0.00005 -0.00206 -0.00054 -0.00260 -3.12182 D66 -0.00861 0.00001 0.00067 0.00272 0.00339 -0.00521 D67 3.11975 0.00000 0.00135 0.00117 0.00252 3.12228 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.030347 0.001800 NO RMS Displacement 0.007686 0.001200 NO Predicted change in Energy=-2.236112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387011 -0.581752 -1.077640 2 6 0 1.362836 1.281563 0.371523 3 6 0 1.226522 -1.431625 0.152899 4 6 0 -0.314506 0.806156 -0.970308 5 1 0 0.009266 -1.207952 -1.880090 6 1 0 0.153387 1.502125 -1.670050 7 6 0 0.877801 0.560034 1.442050 8 1 0 0.395516 1.061787 2.294887 9 6 0 0.807525 -0.844266 1.329017 10 1 0 0.272907 -1.425341 2.095950 11 1 0 1.017581 -2.496320 -0.043346 12 1 0 1.262869 2.379246 0.348519 13 6 0 2.311494 -0.816106 -0.661524 14 1 0 2.199229 -1.105781 -1.740029 15 1 0 3.284540 -1.264012 -0.313302 16 6 0 2.390329 0.699042 -0.535921 17 1 0 2.323015 1.171685 -1.551649 18 1 0 3.398992 0.981015 -0.121423 19 6 0 -1.558659 -1.026942 -0.270197 20 8 0 -2.081293 -2.103973 -0.035080 21 8 0 -2.165723 0.103790 0.312151 22 6 0 -1.439353 1.241337 -0.094110 23 8 0 -1.848650 2.317735 0.308748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.938363 0.000000 3 C 2.200000 2.725393 0.000000 4 C 1.393938 2.200000 2.940072 0.000000 5 H 1.092285 3.619336 2.380081 2.233643 0.000000 6 H 2.232828 2.383156 3.616857 1.092216 2.722022 7 C 3.041754 1.379090 2.397962 2.702156 3.862220 8 H 3.832429 2.164102 3.390544 3.351265 4.767739 9 C 2.699598 2.396730 1.379783 3.044625 3.326838 10 H 3.349449 3.389531 2.164455 3.837521 3.990696 11 H 2.590022 3.816244 1.102608 3.679682 2.459719 12 H 3.677437 1.102466 3.816062 2.588828 4.405248 13 C 2.740439 2.523361 1.489736 3.102089 2.634141 14 H 2.720663 3.295090 2.153024 3.250667 2.196815 15 H 3.811821 3.262190 2.116808 4.203616 3.631169 16 C 3.106045 1.489472 2.523621 2.741587 3.333599 17 H 3.262433 2.152350 3.299244 2.725452 3.335263 18 H 4.205997 2.116425 3.258176 3.813299 4.401673 19 C 1.490946 3.778377 2.846052 2.323429 2.254531 20 O 2.504931 4.846565 3.380684 3.530585 2.928711 21 O 2.359090 3.720404 3.726954 2.359031 3.355170 22 C 2.323447 2.840897 3.783204 1.490767 3.359648 23 O 3.530649 3.375090 4.851667 2.504886 4.546793 6 7 8 9 10 6 H 0.000000 7 C 3.331288 0.000000 8 H 3.996655 1.100766 0.000000 9 C 3.863658 1.410594 2.176166 0.000000 10 H 4.771488 2.176050 2.498082 1.100749 0.000000 11 H 4.402336 3.401065 4.302840 2.157959 2.505618 12 H 2.464734 2.157225 2.505264 3.399963 4.302141 13 C 3.323966 2.893831 3.992220 2.494989 3.482910 14 H 3.315350 3.827106 4.922630 3.379981 4.304366 15 H 4.392767 3.492964 4.534143 3.001500 3.860110 16 C 2.633458 2.493879 3.482002 2.892242 3.990391 17 H 2.197839 3.380088 4.303856 3.828709 4.924679 18 H 3.633697 2.996344 3.855638 3.485847 4.525450 19 C 3.359594 3.374407 3.842037 2.861762 3.018610 20 O 4.546522 4.246773 4.646005 3.434077 3.247166 21 O 3.356000 3.278394 3.377713 3.282229 3.386310 22 C 2.255752 2.862371 3.017663 3.379866 3.852190 23 O 2.930701 3.436193 3.249374 4.253758 4.658939 11 12 13 14 15 11 H 0.000000 12 H 4.897435 0.000000 13 C 2.208953 3.511421 0.000000 14 H 2.491711 4.169439 1.122359 0.000000 15 H 2.594333 4.218826 1.126365 1.799580 0.000000 16 C 3.512465 2.208276 1.522388 2.178023 2.168584 17 H 4.175333 2.488524 2.178020 2.288594 2.896663 18 H 4.215338 2.595942 2.168872 2.900696 2.256117 19 C 2.974482 4.466089 3.895597 4.035882 4.849189 20 O 3.123623 5.606230 4.620347 4.714457 5.438300 21 O 4.125576 4.115127 4.673299 4.972657 5.653976 22 C 4.473163 2.965260 4.315540 4.632202 5.351634 23 O 5.613766 3.112381 5.298035 5.683597 6.290111 16 17 18 19 20 16 C 0.000000 17 H 1.122331 0.000000 18 H 1.126374 1.799897 0.000000 19 C 4.317886 4.641495 5.350919 0.000000 20 O 5.301239 5.694545 6.289525 1.220008 0.000000 21 O 4.672384 4.976236 5.650094 1.409330 2.236496 22 C 3.893039 4.035429 4.845421 2.278229 3.406856 23 O 4.615471 4.709278 5.432275 3.406778 4.441153 21 22 23 21 O 0.000000 22 C 1.409494 0.000000 23 O 2.236537 1.220021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282784 -0.697089 -1.041613 2 6 0 1.312250 1.361752 0.318909 3 6 0 1.318399 -1.363625 0.311880 4 6 0 -0.282975 0.696849 -1.042400 5 1 0 0.176504 -1.362107 -1.776387 6 1 0 0.178652 1.359914 -1.777370 7 6 0 0.819481 0.701103 1.424627 8 1 0 0.278392 1.241640 2.216289 9 6 0 0.822935 -0.709483 1.421121 10 1 0 0.286312 -1.256425 2.211398 11 1 0 1.170238 -2.449779 0.193304 12 1 0 1.159562 2.447630 0.204953 13 6 0 2.404514 -0.757358 -0.507942 14 1 0 2.351173 -1.135266 -1.563418 15 1 0 3.383183 -1.125530 -0.089190 16 6 0 2.403642 0.765011 -0.500415 17 1 0 2.355154 1.153298 -1.552322 18 1 0 3.379297 1.130521 -0.072376 19 6 0 -1.463468 -1.138836 -0.245521 20 8 0 -1.941860 -2.220184 0.054894 21 8 0 -2.148796 0.000438 0.222017 22 6 0 -1.463000 1.139393 -0.246107 23 8 0 -1.940898 2.220969 0.054323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581944 0.8612529 0.6517937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9059510832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523849044964E-01 A.U. after 13 cycles Convg = 0.5690D-08 -V/T = 0.9989 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 -0.008548663 0.003861280 -0.006553671 2 6 0.009189209 0.003099706 0.006410282 3 6 0.008500590 -0.004305621 0.006258079 4 6 -0.008534897 -0.002195486 -0.006825234 5 1 0.000028738 0.000148511 -0.000039969 6 1 -0.000027585 -0.000017228 0.000034579 7 6 -0.000410996 -0.000509798 0.000480718 8 1 0.000009297 0.000029094 0.000069208 9 6 -0.000005357 -0.000092575 0.000110307 10 1 -0.000044412 -0.000058813 0.000020580 11 1 0.000064217 0.000074470 0.000069594 12 1 0.000001009 0.000072748 0.000036965 13 6 -0.000102280 -0.000099122 0.000135631 14 1 -0.000055653 -0.000011501 -0.000069729 15 1 0.000058794 -0.000052634 0.000049896 16 6 -0.000129671 -0.000014361 -0.000086893 17 1 0.000014919 0.000000397 -0.000110535 18 1 0.000067918 0.000020335 0.000028553 19 6 0.000172406 0.000347442 -0.000069825 20 8 -0.000124017 -0.000170876 0.000113523 21 8 -0.000058392 0.000061564 0.000007162 22 6 0.000019238 -0.000321876 -0.000198780 23 8 -0.000084413 0.000134343 0.000129560 ------------------------------------------------------------------- Cartesian Forces: Max 0.009189209 RMS 0.002749270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011621608 RMS 0.001395446 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.00D-05 DEPred=-2.24D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 6.44D-02 DXNew= 2.4000D+00 1.9312D-01 Trust test= 8.96D-01 RLast= 6.44D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00468 0.00834 0.01149 0.01231 Eigenvalues --- 0.01517 0.01973 0.02157 0.02331 0.02559 Eigenvalues --- 0.02792 0.03042 0.03181 0.03619 0.03807 Eigenvalues --- 0.03852 0.03993 0.04313 0.04590 0.04795 Eigenvalues --- 0.05777 0.06553 0.06943 0.07068 0.07505 Eigenvalues --- 0.07998 0.08471 0.10131 0.10646 0.10776 Eigenvalues --- 0.12726 0.13604 0.16007 0.17060 0.18060 Eigenvalues --- 0.20094 0.23892 0.25811 0.29364 0.31196 Eigenvalues --- 0.32489 0.33408 0.35413 0.36998 0.37741 Eigenvalues --- 0.37815 0.38604 0.39057 0.39462 0.39873 Eigenvalues --- 0.40430 0.41430 0.41685 0.42220 0.42833 Eigenvalues --- 0.44364 0.52045 0.61803 0.80585 1.31782 Eigenvalues --- 1.329591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.06087938D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89346 0.09704 0.00950 Iteration 1 RMS(Cart)= 0.00240805 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.15740 0.01162 0.00000 0.00000 0.00000 4.15740 R2 2.63416 0.00017 0.00023 0.00121 0.00143 2.63560 R3 2.06412 -0.00005 0.00000 -0.00019 -0.00019 2.06393 R4 2.81748 0.00001 0.00005 -0.00054 -0.00049 2.81699 R5 4.15740 0.01123 0.00000 0.00000 0.00000 4.15740 R6 2.60610 0.00091 0.00049 0.00121 0.00170 2.60781 R7 2.08336 0.00007 -0.00001 0.00003 0.00002 2.08338 R8 2.81469 0.00005 -0.00001 -0.00011 -0.00012 2.81458 R9 2.60741 0.00011 0.00022 -0.00025 -0.00003 2.60738 R10 2.08363 -0.00010 0.00004 -0.00019 -0.00015 2.08348 R11 2.81519 -0.00007 -0.00004 -0.00046 -0.00051 2.81468 R12 2.06399 -0.00004 0.00001 -0.00007 -0.00006 2.06393 R13 2.81714 0.00000 0.00003 -0.00029 -0.00026 2.81689 R14 2.08015 0.00006 0.00002 0.00000 0.00002 2.08017 R15 2.66564 0.00014 -0.00008 -0.00015 -0.00023 2.66541 R16 2.08011 0.00007 0.00004 0.00002 0.00006 2.08018 R17 2.12095 0.00008 0.00006 0.00007 0.00013 2.12108 R18 2.12852 0.00009 0.00005 0.00007 0.00012 2.12864 R19 2.87690 0.00014 0.00017 -0.00025 -0.00008 2.87682 R20 2.12090 0.00010 0.00004 0.00013 0.00017 2.12107 R21 2.12854 0.00008 0.00005 0.00006 0.00011 2.12865 R22 2.30548 0.00023 0.00001 0.00018 0.00020 2.30568 R23 2.66325 -0.00005 -0.00001 0.00003 0.00002 2.66326 R24 2.66356 -0.00012 -0.00002 -0.00023 -0.00025 2.66331 R25 2.30551 0.00019 0.00002 0.00015 0.00017 2.30568 A1 1.87907 0.00007 -0.00050 -0.00056 -0.00106 1.87801 A2 1.49409 -0.00003 -0.00026 0.00256 0.00230 1.49639 A3 1.72955 0.00001 0.00085 -0.00149 -0.00064 1.72891 A4 2.22498 -0.00002 -0.00029 -0.00158 -0.00186 2.22311 A5 1.87180 -0.00008 -0.00009 -0.00023 -0.00033 1.87147 A6 2.10805 0.00009 0.00041 0.00152 0.00193 2.10998 A7 2.10044 0.00007 -0.00020 -0.00024 -0.00044 2.10000 A8 2.10706 -0.00016 -0.00026 0.00042 0.00016 2.10722 A9 2.02554 0.00011 0.00046 -0.00015 0.00031 2.02585 A10 1.66053 0.00014 0.00013 0.00050 0.00063 1.66115 A11 1.70569 -0.00018 -0.00049 0.00114 0.00065 1.70635 A12 1.63961 0.00013 0.00006 0.00030 0.00036 1.63997 A13 2.10043 0.00000 -0.00009 -0.00038 -0.00046 2.09997 A14 2.10746 -0.00001 0.00011 0.00030 0.00041 2.10787 A15 2.02603 -0.00002 0.00007 -0.00057 -0.00050 2.02554 A16 2.22358 0.00004 -0.00005 -0.00033 -0.00038 2.22320 A17 1.87199 -0.00006 0.00004 -0.00033 -0.00029 1.87170 A18 2.11037 0.00001 0.00016 -0.00051 -0.00035 2.11002 A19 2.11417 0.00000 0.00002 -0.00060 -0.00058 2.11360 A20 2.06710 0.00002 -0.00005 0.00027 0.00022 2.06732 A21 2.08753 0.00000 0.00001 0.00048 0.00049 2.08802 A22 2.06799 0.00000 -0.00004 -0.00038 -0.00042 2.06757 A23 2.11375 -0.00004 -0.00004 -0.00004 -0.00009 2.11366 A24 2.08737 0.00006 0.00011 0.00043 0.00054 2.08791 A25 1.92393 -0.00009 -0.00001 -0.00031 -0.00032 1.92361 A26 1.87114 -0.00008 0.00012 -0.00025 -0.00013 1.87101 A27 1.98648 0.00021 0.00005 -0.00002 0.00004 1.98652 A28 1.85548 0.00005 -0.00005 0.00038 0.00033 1.85581 A29 1.91913 -0.00001 -0.00007 0.00001 -0.00007 1.91906 A30 1.90236 -0.00009 -0.00004 0.00022 0.00018 1.90254 A31 1.98643 -0.00001 -0.00010 0.00024 0.00014 1.98657 A32 1.92335 0.00004 0.00009 0.00029 0.00039 1.92374 A33 1.87093 0.00000 0.00001 -0.00010 -0.00008 1.87084 A34 1.91915 0.00003 -0.00005 -0.00031 -0.00037 1.91878 A35 1.90274 -0.00006 0.00000 0.00008 0.00008 1.90282 A36 1.85597 0.00000 0.00006 -0.00022 -0.00017 1.85580 A37 2.35268 0.00004 -0.00006 0.00042 0.00037 2.35304 A38 1.89939 0.00008 0.00002 0.00041 0.00042 1.89981 A39 2.03100 -0.00013 0.00004 -0.00082 -0.00078 2.03022 A40 1.88225 -0.00004 0.00009 -0.00025 -0.00016 1.88208 A41 1.89933 0.00009 -0.00006 0.00042 0.00037 1.89970 A42 2.35289 0.00003 0.00001 0.00019 0.00021 2.35310 A43 2.03084 -0.00012 0.00005 -0.00062 -0.00057 2.03027 D1 1.01481 -0.00003 0.00085 -0.00312 -0.00226 1.01255 D2 3.13729 -0.00004 0.00070 -0.00318 -0.00248 3.13481 D3 -1.10372 -0.00006 0.00071 -0.00353 -0.00282 -1.10654 D4 -3.03389 -0.00005 0.00038 -0.00399 -0.00361 -3.03750 D5 -0.91141 -0.00006 0.00023 -0.00405 -0.00383 -0.91523 D6 1.13076 -0.00008 0.00024 -0.00441 -0.00417 1.12660 D7 -0.93079 0.00003 0.00076 -0.00209 -0.00134 -0.93212 D8 1.19169 0.00002 0.00061 -0.00216 -0.00155 1.19014 D9 -3.04932 0.00000 0.00062 -0.00251 -0.00189 -3.05122 D10 1.71132 0.00000 -0.00130 0.00470 0.00341 1.71472 D11 -1.84615 -0.00002 -0.00087 0.00159 0.00072 -1.84543 D12 -0.00280 -0.00001 -0.00041 0.00243 0.00202 -0.00078 D13 2.72292 -0.00003 0.00002 -0.00069 -0.00067 2.72225 D14 -2.72501 0.00000 -0.00058 0.00270 0.00212 -2.72289 D15 0.00071 -0.00002 -0.00015 -0.00042 -0.00057 0.00014 D16 -1.21201 0.00005 -0.00014 0.00083 0.00069 -1.21132 D17 1.94741 0.00007 -0.00027 0.00034 0.00008 1.94749 D18 3.11981 -0.00001 0.00009 0.00210 0.00219 3.12200 D19 -0.00395 0.00001 -0.00003 0.00161 0.00158 -0.00237 D20 0.36382 0.00003 0.00013 0.00320 0.00333 0.36715 D21 -2.75994 0.00005 0.00000 0.00272 0.00272 -2.75722 D22 -0.01306 -0.00006 -0.00071 0.00057 -0.00014 -0.01320 D23 2.94638 0.00005 -0.00078 0.00157 0.00080 2.94717 D24 2.78052 0.00003 -0.00061 0.00065 0.00004 2.78056 D25 -0.54323 0.00014 -0.00067 0.00165 0.00098 -0.54225 D26 0.52334 -0.00016 0.00135 -0.00491 -0.00355 0.51979 D27 2.68847 -0.00010 0.00128 -0.00491 -0.00364 2.68484 D28 -1.58202 -0.00008 0.00140 -0.00508 -0.00368 -1.58570 D29 -2.95201 -0.00008 0.00133 -0.00486 -0.00352 -2.95553 D30 -0.78688 -0.00002 0.00126 -0.00486 -0.00360 -0.79049 D31 1.22581 0.00000 0.00138 -0.00503 -0.00365 1.22216 D32 -1.16450 -0.00027 -0.00028 -0.00078 -0.00106 -1.16556 D33 1.79685 -0.00018 -0.00016 -0.00066 -0.00082 1.79603 D34 -2.94599 -0.00015 0.00024 -0.00235 -0.00212 -2.94811 D35 0.01535 -0.00005 0.00036 -0.00223 -0.00187 0.01348 D36 0.54055 -0.00004 -0.00011 -0.00007 -0.00018 0.54037 D37 -2.78129 0.00006 0.00001 0.00005 0.00006 -2.78122 D38 -0.96253 0.00014 0.00108 -0.00230 -0.00122 -0.96375 D39 -2.97506 0.00017 0.00108 -0.00245 -0.00137 -2.97643 D40 1.20306 0.00021 0.00101 -0.00255 -0.00154 1.20153 D41 -2.67936 -0.00011 0.00087 -0.00312 -0.00225 -2.68160 D42 1.59130 -0.00007 0.00087 -0.00327 -0.00240 1.58890 D43 -0.51377 -0.00003 0.00080 -0.00336 -0.00256 -0.51633 D44 0.79316 0.00000 0.00057 -0.00095 -0.00038 0.79277 D45 -1.21938 0.00003 0.00057 -0.00110 -0.00054 -1.21991 D46 2.95874 0.00007 0.00050 -0.00120 -0.00070 2.95805 D47 0.00275 0.00002 0.00029 -0.00090 -0.00061 0.00213 D48 -3.12103 -0.00002 0.00011 -0.00112 -0.00102 -3.12205 D49 2.76095 0.00001 0.00063 -0.00373 -0.00310 2.75784 D50 -0.36284 -0.00003 0.00044 -0.00395 -0.00351 -0.36634 D51 -0.00048 -0.00004 0.00004 0.00100 0.00104 0.00056 D52 -2.96462 -0.00012 -0.00006 0.00093 0.00086 -2.96376 D53 2.96181 0.00007 -0.00002 0.00186 0.00184 2.96365 D54 -0.00233 -0.00002 -0.00013 0.00180 0.00167 -0.00066 D55 -0.00580 0.00002 -0.00137 0.00514 0.00377 -0.00203 D56 -2.17320 -0.00005 -0.00137 0.00482 0.00345 -2.16975 D57 2.08162 -0.00003 -0.00141 0.00523 0.00381 2.08543 D58 2.16238 0.00005 -0.00141 0.00473 0.00332 2.16570 D59 -0.00502 -0.00002 -0.00141 0.00441 0.00300 -0.00202 D60 -2.03338 0.00000 -0.00145 0.00481 0.00336 -2.03002 D61 -2.09327 0.00005 -0.00153 0.00532 0.00379 -2.08948 D62 2.02252 -0.00002 -0.00153 0.00500 0.00346 2.02598 D63 -0.00584 0.00000 -0.00157 0.00540 0.00383 -0.00202 D64 0.00566 0.00000 0.00021 -0.00217 -0.00196 0.00370 D65 -3.12182 0.00001 0.00012 -0.00257 -0.00245 -3.12427 D66 -0.00521 -0.00001 -0.00031 0.00191 0.00160 -0.00361 D67 3.12228 0.00002 -0.00016 0.00209 0.00193 3.12420 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.008221 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-2.962510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386671 -0.581267 -1.078686 2 6 0 1.364561 1.282289 0.371055 3 6 0 1.225636 -1.430921 0.153611 4 6 0 -0.314610 0.807211 -0.968605 5 1 0 0.010715 -1.204074 -1.883087 6 1 0 0.151850 1.504481 -1.667956 7 6 0 0.878588 0.560796 1.442342 8 1 0 0.398008 1.063708 2.295474 9 6 0 0.806438 -0.843303 1.329509 10 1 0 0.270676 -1.424027 2.095955 11 1 0 1.017050 -2.495776 -0.041694 12 1 0 1.266388 2.380165 0.348948 13 6 0 2.311620 -0.817022 -0.660193 14 1 0 2.200573 -1.108795 -1.738332 15 1 0 3.284132 -1.264373 -0.309568 16 6 0 2.390157 0.698341 -0.537515 17 1 0 2.320730 1.168763 -1.554232 18 1 0 3.399666 0.981547 -0.125773 19 6 0 -1.558391 -1.027835 -0.272587 20 8 0 -2.080280 -2.105401 -0.037733 21 8 0 -2.167386 0.101718 0.310054 22 6 0 -1.440449 1.239981 -0.092717 23 8 0 -1.850385 2.315237 0.312806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939625 0.000000 3 C 2.200000 2.725452 0.000000 4 C 1.394697 2.200000 2.939551 0.000000 5 H 1.092184 3.618847 2.382358 2.233244 0.000000 6 H 2.233291 2.382772 3.617694 1.092183 2.720749 7 C 3.043151 1.379991 2.397542 2.701315 3.863476 8 H 3.834920 2.164576 3.390534 3.350794 4.770031 9 C 2.700291 2.397556 1.379767 3.043398 3.329279 10 H 3.349730 3.390576 2.164415 3.835689 3.993586 11 H 2.590585 3.816398 1.102528 3.679973 2.464128 12 H 3.679785 1.102479 3.816306 2.590306 4.405163 13 C 2.740710 2.523391 1.489467 3.103278 2.634282 14 H 2.721627 3.296318 2.152607 3.254182 2.196705 15 H 3.812213 3.260903 2.116525 4.204371 3.632472 16 C 3.105001 1.489410 2.523395 2.741067 3.330389 17 H 3.258645 2.152645 3.297623 2.723728 3.327863 18 H 4.205565 2.116351 3.259520 3.812690 4.398873 19 C 1.490687 3.780819 2.845158 2.323538 2.255408 20 O 2.504971 4.848760 3.379440 3.530924 2.930867 21 O 2.359240 3.724529 3.726400 2.359125 3.355456 22 C 2.323688 2.843405 3.781852 1.490632 3.359272 23 O 3.531068 3.377314 4.849840 2.504947 4.546558 6 7 8 9 10 6 H 0.000000 7 C 3.330562 0.000000 8 H 3.995454 1.100778 0.000000 9 C 3.863337 1.410473 2.176372 0.000000 10 H 4.770462 2.176302 2.498970 1.100781 0.000000 11 H 4.404016 3.400613 4.302964 2.157596 2.505047 12 H 2.465140 2.157777 2.505216 3.400559 4.302947 13 C 3.327096 2.893548 3.991870 2.495031 3.482852 14 H 3.321360 3.827775 4.923474 3.380199 4.304141 15 H 4.395789 3.490999 4.531657 3.000474 3.859137 16 C 2.633965 2.494713 3.482524 2.893201 3.991467 17 H 2.197653 3.380658 4.304431 3.828506 4.924342 18 H 3.633194 2.998642 3.857349 3.488949 4.529177 19 C 3.359257 3.376921 3.846685 2.862372 3.018682 20 O 4.546568 4.249015 4.650701 3.434440 3.247136 21 O 3.355462 3.281888 3.383573 3.282679 3.385482 22 C 2.255384 2.862801 3.019015 3.378062 3.849049 23 O 2.930817 3.435288 3.248471 4.250737 4.654097 11 12 13 14 15 11 H 0.000000 12 H 4.897915 0.000000 13 C 2.208318 3.511820 0.000000 14 H 2.490587 4.171604 1.122428 0.000000 15 H 2.593795 4.217534 1.126428 1.799909 0.000000 16 C 3.511929 2.208439 1.522348 2.177990 2.168733 17 H 4.173272 2.490226 2.177781 2.288144 2.897842 18 H 4.216125 2.594681 2.168940 2.899603 2.256389 19 C 2.973391 4.469916 3.895082 4.035440 4.848437 20 O 3.121836 5.609814 4.619109 4.712851 5.436740 21 O 4.124480 4.121121 4.674074 4.973962 5.654130 22 C 4.471888 2.970194 4.316401 4.634851 5.351681 23 O 5.611924 3.117658 5.299062 5.686952 6.290010 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126431 1.799902 0.000000 19 C 4.317511 4.638452 5.351776 0.000000 20 O 5.300524 5.691117 6.290216 1.220112 0.000000 21 O 4.673920 4.975674 5.652975 1.409339 2.236050 22 C 3.894196 4.035786 4.847123 2.277994 3.406463 23 O 4.617314 4.711521 5.434530 3.406476 4.440470 21 22 23 21 O 0.000000 22 C 1.409364 0.000000 23 O 2.236105 1.220111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282875 -0.697564 -1.041636 2 6 0 1.315195 1.362387 0.316367 3 6 0 1.316577 -1.363064 0.314409 4 6 0 -0.282569 0.697133 -1.041789 5 1 0 0.176868 -1.360733 -1.777644 6 1 0 0.178012 1.360015 -1.777531 7 6 0 0.821021 0.703787 1.423803 8 1 0 0.282040 1.247167 2.214973 9 6 0 0.821494 -0.706684 1.422478 10 1 0 0.283362 -1.251801 2.213035 11 1 0 1.167888 -2.449343 0.198397 12 1 0 1.165085 2.448570 0.201774 13 6 0 2.404168 -0.760353 -0.505590 14 1 0 2.351762 -1.141762 -1.559926 15 1 0 3.381921 -1.127957 -0.084036 16 6 0 2.404288 0.761993 -0.503233 17 1 0 2.354068 1.146378 -1.556588 18 1 0 3.381156 1.128425 -0.078611 19 6 0 -1.463797 -1.138711 -0.246047 20 8 0 -1.942226 -2.219761 0.055792 21 8 0 -2.150091 0.000528 0.220182 22 6 0 -1.463056 1.139283 -0.246216 23 8 0 -1.940787 2.220708 0.055386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582878 0.8609714 0.6516782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8819991668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523877711805E-01 A.U. after 12 cycles Convg = 0.7931D-08 -V/T = 0.9989 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 -0.008250091 0.004618711 -0.006318523 2 6 0.008635592 0.002462652 0.006939298 3 6 0.008307135 -0.004508416 0.006131330 4 6 -0.008527250 -0.002660161 -0.006849347 5 1 0.000001684 0.000000969 0.000024535 6 1 0.000003252 -0.000016822 0.000019536 7 6 -0.000097150 -0.000069745 -0.000107217 8 1 0.000005564 0.000005731 0.000032954 9 6 0.000002816 0.000190739 0.000173836 10 1 -0.000014923 -0.000017570 0.000025881 11 1 -0.000022064 0.000002026 0.000012441 12 1 -0.000016838 0.000018614 0.000012776 13 6 -0.000008714 -0.000027529 0.000045308 14 1 -0.000005354 -0.000000088 -0.000041817 15 1 0.000043043 -0.000026826 0.000011598 16 6 -0.000031895 0.000031234 -0.000063357 17 1 -0.000008787 0.000025462 -0.000043651 18 1 0.000050769 0.000000168 0.000014320 19 6 -0.000027875 0.000035534 -0.000020215 20 8 -0.000025237 -0.000091968 0.000017412 21 8 0.000066339 0.000006276 0.000002613 22 6 -0.000067154 -0.000064634 -0.000060408 23 8 -0.000012862 0.000085645 0.000040695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008635592 RMS 0.002723749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011408227 RMS 0.001368692 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.87D-06 DEPred=-2.96D-06 R= 9.68D-01 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 2.4000D+00 6.1426D-02 Trust test= 9.68D-01 RLast= 2.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00467 0.00828 0.01147 0.01193 Eigenvalues --- 0.01527 0.01958 0.02159 0.02359 0.02584 Eigenvalues --- 0.02844 0.03044 0.03167 0.03618 0.03815 Eigenvalues --- 0.03950 0.04065 0.04312 0.04614 0.04723 Eigenvalues --- 0.05823 0.06615 0.06947 0.07081 0.07517 Eigenvalues --- 0.07934 0.08471 0.10124 0.10609 0.10812 Eigenvalues --- 0.12762 0.13591 0.16000 0.17078 0.18295 Eigenvalues --- 0.19936 0.24208 0.26558 0.29605 0.31215 Eigenvalues --- 0.32530 0.33403 0.35081 0.37448 0.37753 Eigenvalues --- 0.37817 0.38505 0.39341 0.39449 0.40171 Eigenvalues --- 0.40710 0.41423 0.41937 0.42210 0.43707 Eigenvalues --- 0.46191 0.50206 0.61667 0.80456 1.31276 Eigenvalues --- 1.329301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.28097815D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97662 0.03115 -0.00215 -0.00562 Iteration 1 RMS(Cart)= 0.00112559 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.15740 0.01141 0.00000 0.00000 0.00000 4.15740 R2 2.63560 -0.00026 -0.00006 -0.00057 -0.00063 2.63497 R3 2.06393 -0.00002 0.00001 -0.00005 -0.00004 2.06389 R4 2.81699 0.00004 0.00000 0.00007 0.00008 2.81707 R5 4.15740 0.01106 0.00000 0.00000 0.00000 4.15740 R6 2.60781 0.00001 -0.00008 0.00000 -0.00007 2.60773 R7 2.08338 0.00002 -0.00001 0.00005 0.00004 2.08342 R8 2.81458 0.00007 0.00001 0.00009 0.00010 2.81468 R9 2.60738 0.00023 -0.00004 0.00064 0.00061 2.60799 R10 2.08348 0.00000 0.00000 -0.00009 -0.00008 2.08339 R11 2.81468 0.00005 0.00002 -0.00009 -0.00007 2.81461 R12 2.06393 -0.00002 0.00000 -0.00002 -0.00002 2.06391 R13 2.81689 0.00003 0.00001 0.00012 0.00013 2.81701 R14 2.08017 0.00003 -0.00001 0.00009 0.00008 2.08025 R15 2.66541 -0.00002 0.00002 -0.00015 -0.00013 2.66528 R16 2.08018 0.00003 -0.00001 0.00007 0.00006 2.08023 R17 2.12108 0.00004 -0.00002 0.00012 0.00010 2.12118 R18 2.12864 0.00005 -0.00002 0.00013 0.00011 2.12875 R19 2.87682 0.00012 0.00000 0.00025 0.00025 2.87707 R20 2.12107 0.00005 -0.00002 0.00013 0.00012 2.12119 R21 2.12865 0.00005 -0.00002 0.00012 0.00010 2.12875 R22 2.30568 0.00010 -0.00001 0.00008 0.00007 2.30575 R23 2.66326 -0.00002 0.00000 -0.00001 -0.00001 2.66326 R24 2.66331 -0.00004 0.00001 -0.00007 -0.00005 2.66326 R25 2.30568 0.00009 -0.00001 0.00008 0.00007 2.30574 A1 1.87801 0.00015 0.00007 0.00018 0.00024 1.87826 A2 1.49639 -0.00007 -0.00009 -0.00013 -0.00022 1.49617 A3 1.72891 -0.00006 -0.00003 -0.00037 -0.00039 1.72852 A4 2.22311 -0.00001 0.00003 0.00007 0.00010 2.22322 A5 1.87147 0.00001 0.00003 0.00016 0.00019 1.87166 A6 2.10998 -0.00002 -0.00004 -0.00011 -0.00015 2.10983 A7 2.10000 -0.00001 0.00001 -0.00017 -0.00016 2.09984 A8 2.10722 0.00000 0.00003 0.00030 0.00033 2.10755 A9 2.02585 0.00003 -0.00004 0.00010 0.00007 2.02592 A10 1.66115 0.00010 0.00008 -0.00001 0.00007 1.66123 A11 1.70635 -0.00016 0.00006 0.00023 0.00029 1.70663 A12 1.63997 0.00010 -0.00016 0.00013 -0.00003 1.63994 A13 2.09997 0.00004 0.00007 -0.00042 -0.00036 2.09961 A14 2.10787 -0.00009 0.00000 -0.00038 -0.00039 2.10749 A15 2.02554 0.00004 -0.00006 0.00069 0.00063 2.02617 A16 2.22320 -0.00002 0.00000 0.00000 0.00000 2.22320 A17 1.87170 0.00005 0.00000 0.00000 0.00000 1.87170 A18 2.11002 -0.00002 0.00000 -0.00018 -0.00018 2.10984 A19 2.11360 -0.00001 0.00001 -0.00003 -0.00002 2.11358 A20 2.06732 0.00005 0.00000 0.00024 0.00024 2.06756 A21 2.08802 -0.00003 -0.00001 -0.00005 -0.00006 2.08797 A22 2.06757 0.00004 0.00002 0.00001 0.00002 2.06759 A23 2.11366 -0.00002 0.00001 -0.00016 -0.00014 2.11352 A24 2.08791 0.00000 -0.00003 0.00013 0.00010 2.08801 A25 1.92361 -0.00004 -0.00002 0.00012 0.00011 1.92371 A26 1.87101 0.00002 0.00001 -0.00007 -0.00006 1.87095 A27 1.98652 0.00004 0.00000 0.00007 0.00007 1.98659 A28 1.85581 0.00001 0.00001 0.00004 0.00004 1.85585 A29 1.91906 0.00004 0.00001 -0.00027 -0.00026 1.91879 A30 1.90254 -0.00007 0.00000 0.00012 0.00012 1.90266 A31 1.98657 0.00001 0.00000 0.00011 0.00011 1.98669 A32 1.92374 0.00002 -0.00004 -0.00007 -0.00010 1.92364 A33 1.87084 -0.00002 0.00002 0.00014 0.00016 1.87100 A34 1.91878 0.00002 0.00001 -0.00001 0.00000 1.91878 A35 1.90282 -0.00004 -0.00001 -0.00019 -0.00019 1.90263 A36 1.85580 0.00000 0.00001 0.00001 0.00002 1.85582 A37 2.35304 -0.00001 -0.00001 0.00006 0.00005 2.35310 A38 1.89981 -0.00002 -0.00002 -0.00012 -0.00014 1.89967 A39 2.03022 0.00002 0.00003 0.00006 0.00009 2.03031 A40 1.88208 -0.00002 0.00001 -0.00002 -0.00001 1.88207 A41 1.89970 -0.00003 -0.00001 -0.00002 -0.00003 1.89967 A42 2.35310 0.00000 -0.00001 0.00001 0.00000 2.35310 A43 2.03027 0.00002 0.00002 0.00002 0.00004 2.03031 D1 1.01255 -0.00002 -0.00013 -0.00118 -0.00131 1.01124 D2 3.13481 0.00000 -0.00003 -0.00157 -0.00160 3.13321 D3 -1.10654 0.00004 -0.00012 -0.00081 -0.00092 -1.10746 D4 -3.03750 -0.00004 -0.00011 -0.00112 -0.00124 -3.03874 D5 -0.91523 -0.00001 -0.00002 -0.00151 -0.00153 -0.91677 D6 1.12660 0.00003 -0.00010 -0.00075 -0.00085 1.12574 D7 -0.93212 -0.00006 -0.00017 -0.00126 -0.00142 -0.93355 D8 1.19014 -0.00003 -0.00007 -0.00165 -0.00172 1.18842 D9 -3.05122 0.00000 -0.00015 -0.00089 -0.00104 -3.05225 D10 1.71472 0.00000 0.00004 0.00045 0.00049 1.71521 D11 -1.84543 0.00002 0.00006 -0.00007 -0.00001 -1.84544 D12 -0.00078 -0.00003 0.00009 0.00045 0.00054 -0.00024 D13 2.72225 -0.00001 0.00011 -0.00007 0.00004 2.72229 D14 -2.72289 0.00000 0.00005 0.00018 0.00022 -2.72267 D15 0.00014 0.00002 0.00007 -0.00035 -0.00028 -0.00014 D16 -1.21132 0.00011 -0.00009 0.00061 0.00053 -1.21079 D17 1.94749 0.00011 -0.00002 0.00030 0.00027 1.94776 D18 3.12200 -0.00004 -0.00016 0.00052 0.00037 3.12237 D19 -0.00237 -0.00004 -0.00009 0.00021 0.00011 -0.00226 D20 0.36715 -0.00001 -0.00021 0.00022 0.00001 0.36716 D21 -2.75722 -0.00001 -0.00015 -0.00010 -0.00025 -2.75747 D22 -0.01320 -0.00004 0.00003 -0.00052 -0.00049 -0.01369 D23 2.94717 0.00003 0.00006 0.00045 0.00051 2.94769 D24 2.78056 0.00000 0.00002 0.00028 0.00030 2.78086 D25 -0.54225 0.00008 0.00005 0.00125 0.00130 -0.54095 D26 0.51979 -0.00007 -0.00004 -0.00230 -0.00234 0.51745 D27 2.68484 -0.00002 -0.00005 -0.00228 -0.00233 2.68250 D28 -1.58570 -0.00002 -0.00005 -0.00223 -0.00228 -1.58798 D29 -2.95553 -0.00004 -0.00005 -0.00158 -0.00163 -2.95717 D30 -0.79049 0.00001 -0.00006 -0.00157 -0.00162 -0.79211 D31 1.22216 0.00002 -0.00006 -0.00151 -0.00157 1.22059 D32 -1.16556 -0.00017 0.00011 0.00043 0.00054 -1.16502 D33 1.79603 -0.00013 0.00013 0.00028 0.00040 1.79643 D34 -2.94811 -0.00005 -0.00002 0.00025 0.00023 -2.94788 D35 0.01348 -0.00001 0.00000 0.00010 0.00010 0.01358 D36 0.54037 -0.00001 -0.00003 0.00050 0.00048 0.54085 D37 -2.78122 0.00004 -0.00001 0.00035 0.00034 -2.78088 D38 -0.96375 0.00013 0.00004 -0.00134 -0.00130 -0.96505 D39 -2.97643 0.00013 0.00003 -0.00141 -0.00137 -2.97780 D40 1.20153 0.00019 0.00003 -0.00155 -0.00152 1.20001 D41 -2.68160 -0.00004 0.00004 -0.00135 -0.00131 -2.68291 D42 1.58890 -0.00003 0.00004 -0.00141 -0.00138 1.58752 D43 -0.51633 0.00002 0.00003 -0.00156 -0.00152 -0.51785 D44 0.79277 0.00001 0.00001 -0.00091 -0.00089 0.79188 D45 -1.21991 0.00001 0.00001 -0.00097 -0.00097 -1.22088 D46 2.95805 0.00006 0.00001 -0.00112 -0.00111 2.95693 D47 0.00213 0.00001 -0.00002 0.00038 0.00036 0.00250 D48 -3.12205 -0.00002 0.00004 -0.00012 -0.00007 -3.12212 D49 2.75784 0.00002 0.00000 -0.00006 -0.00006 2.75779 D50 -0.36634 -0.00001 0.00006 -0.00055 -0.00049 -0.36683 D51 0.00056 -0.00005 -0.00002 -0.00035 -0.00036 0.00019 D52 -2.96376 -0.00009 -0.00004 -0.00017 -0.00021 -2.96396 D53 2.96365 0.00002 0.00002 0.00061 0.00063 2.96428 D54 -0.00066 -0.00002 -0.00001 0.00079 0.00079 0.00013 D55 -0.00203 0.00004 0.00001 0.00236 0.00237 0.00034 D56 -2.16975 0.00000 0.00005 0.00237 0.00242 -2.16734 D57 2.08543 0.00000 0.00003 0.00247 0.00250 2.08794 D58 2.16570 0.00006 -0.00001 0.00236 0.00235 2.16805 D59 -0.00202 0.00001 0.00003 0.00237 0.00240 0.00038 D60 -2.03002 0.00002 0.00001 0.00247 0.00249 -2.02753 D61 -2.08948 0.00005 0.00000 0.00232 0.00232 -2.08716 D62 2.02598 0.00000 0.00004 0.00233 0.00237 2.02835 D63 -0.00202 0.00001 0.00003 0.00244 0.00246 0.00044 D64 0.00370 0.00004 0.00008 0.00003 0.00012 0.00382 D65 -3.12427 0.00004 0.00013 -0.00022 -0.00008 -3.12435 D66 -0.00361 -0.00003 -0.00004 -0.00025 -0.00029 -0.00390 D67 3.12420 -0.00001 -0.00009 0.00014 0.00006 3.12426 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005090 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-4.001686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386267 -0.580377 -1.078902 2 6 0 1.365216 1.282446 0.371202 3 6 0 1.225234 -1.431088 0.153719 4 6 0 -0.314555 0.807705 -0.967824 5 1 0 0.011760 -1.202627 -1.883391 6 1 0 0.151864 1.505583 -1.666582 7 6 0 0.878835 0.561091 1.442345 8 1 0 0.398987 1.064230 2.295812 9 6 0 0.806274 -0.842944 1.329817 10 1 0 0.270335 -1.423455 2.096345 11 1 0 1.015944 -2.495855 -0.041057 12 1 0 1.267646 2.380405 0.349447 13 6 0 2.311716 -0.817603 -0.659662 14 1 0 2.201690 -1.110182 -1.737742 15 1 0 3.284061 -1.264485 -0.307789 16 6 0 2.389728 0.698030 -0.538378 17 1 0 2.318534 1.167586 -1.555441 18 1 0 3.399865 0.981872 -0.128467 19 6 0 -1.558190 -1.028045 -0.273634 20 8 0 -2.079661 -2.106032 -0.039592 21 8 0 -2.167782 0.100934 0.309483 22 6 0 -1.441116 1.239667 -0.092351 23 8 0 -1.851501 2.314586 0.313718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939490 0.000000 3 C 2.200000 2.725832 0.000000 4 C 1.394364 2.200000 2.939558 0.000000 5 H 1.092164 3.618097 2.382127 2.232976 0.000000 6 H 2.232976 2.382137 3.617963 1.092174 2.720485 7 C 3.043045 1.379951 2.397775 2.700724 3.863035 8 H 3.835369 2.164565 3.390849 3.350563 4.770150 9 C 2.700560 2.397633 1.380089 3.043033 3.329464 10 H 3.350239 3.390691 2.164645 3.835271 3.994237 11 H 2.590826 3.816740 1.102483 3.680032 2.464755 12 H 3.679924 1.102500 3.816750 2.590743 4.404649 13 C 2.740648 2.523638 1.489428 3.103851 2.633544 14 H 2.722551 3.297272 2.152690 3.256157 2.196715 15 H 3.812338 3.260345 2.116486 4.204718 3.632396 16 C 3.103649 1.489464 2.523527 2.740364 3.328106 17 H 3.255520 2.152664 3.296914 2.721758 3.323653 18 H 4.204610 2.116556 3.260526 3.812056 4.396710 19 C 1.490727 3.781598 2.844735 2.323468 2.255335 20 O 2.505070 4.849506 3.378646 3.530875 2.930832 21 O 2.359151 3.725836 3.726112 2.359129 3.355350 22 C 2.323478 2.844681 3.781918 1.490699 3.359089 23 O 3.530880 3.378741 4.849945 2.505044 4.546407 6 7 8 9 10 6 H 0.000000 7 C 3.329561 0.000000 8 H 3.994550 1.100822 0.000000 9 C 3.862931 1.410405 2.176314 0.000000 10 H 4.770002 2.176330 2.498982 1.100813 0.000000 11 H 4.404597 3.400618 4.302999 2.157631 2.504888 12 H 2.464682 2.157661 2.505039 3.400583 4.302979 13 C 3.328069 2.893507 3.991824 2.495001 3.482797 14 H 3.324016 3.828322 4.924161 3.380609 4.304474 15 H 4.396619 3.490101 4.530486 2.999813 3.858455 16 C 2.633063 2.494958 3.482785 2.893455 3.991779 17 H 2.195690 3.380428 4.304358 3.828039 4.923836 18 H 3.631747 3.000016 3.858650 3.490453 4.530932 19 C 3.359145 3.377725 3.848404 2.862866 3.019379 20 O 4.546489 4.249986 4.652781 3.435009 3.248171 21 O 3.355388 3.282833 3.385520 3.282833 3.385417 22 C 2.255326 2.863203 3.019947 3.377957 3.848594 23 O 2.930792 3.435590 3.249121 4.250438 4.653268 11 12 13 14 15 11 H 0.000000 12 H 4.898342 0.000000 13 C 2.208671 3.512213 0.000000 14 H 2.490948 4.172888 1.122481 0.000000 15 H 2.594565 4.217002 1.126487 1.800027 0.000000 16 C 3.512195 2.208548 1.522479 2.177949 2.168979 17 H 4.172637 2.490762 2.177944 2.288037 2.898939 18 H 4.217263 2.594350 2.168951 2.898634 2.256477 19 C 2.972326 4.471142 3.894801 4.035723 4.848140 20 O 3.120054 5.611054 4.618303 4.712260 5.435958 21 O 4.123385 4.123075 4.674276 4.974959 5.654023 22 C 4.471454 2.972181 4.317169 4.636717 5.352054 23 O 5.611458 3.120047 5.300043 5.689103 6.290471 16 17 18 19 20 16 C 0.000000 17 H 1.122483 0.000000 18 H 1.126486 1.800006 0.000000 19 C 4.316883 4.636034 5.351930 0.000000 20 O 5.299716 5.688453 6.290330 1.220149 0.000000 21 O 4.674001 4.974206 5.653896 1.409334 2.236140 22 C 3.894570 4.034947 4.847975 2.277957 3.406498 23 O 4.618154 4.711535 5.435854 3.406494 4.440580 21 22 23 21 O 0.000000 22 C 1.409336 0.000000 23 O 2.236136 1.220147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282541 0.697097 -1.041414 2 6 0 -1.315855 -1.362959 0.315753 3 6 0 -1.316352 1.362873 0.315156 4 6 0 0.282684 -0.697267 -1.041277 5 1 0 -0.177764 1.360042 -1.777244 6 1 0 -0.177673 -1.360443 -1.776880 7 6 0 -0.821448 -0.705010 1.423423 8 1 0 -0.283242 -1.249060 2.214722 9 6 0 -0.821574 0.705395 1.423111 10 1 0 -0.283381 1.249923 2.214077 11 1 0 -1.166982 2.449127 0.200219 12 1 0 -1.166252 -2.449215 0.200984 13 6 0 -2.404306 0.760879 -0.504818 14 1 0 -2.352845 1.143582 -1.558788 15 1 0 -3.381892 1.127651 -0.081998 16 6 0 -2.403861 -0.761599 -0.504680 17 1 0 -2.351781 -1.144455 -1.558567 18 1 0 -3.381432 -1.128826 -0.082221 19 6 0 1.463453 1.139070 -0.246194 20 8 0 1.941314 2.220453 0.055507 21 8 0 2.150341 0.000192 0.220031 22 6 0 1.463760 -1.138888 -0.246158 23 8 0 1.941969 -2.220127 0.055497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582318 0.8608966 0.6516230 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8734477115 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523880545590E-01 A.U. after 18 cycles Convg = 0.5459D-08 -V/T = 0.9989 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 -0.008267326 0.004232656 -0.006332088 2 6 0.008632856 0.002422030 0.006887750 3 6 0.008202519 -0.004284251 0.006501346 4 6 -0.008598217 -0.002306219 -0.006875458 5 1 0.000008117 -0.000012896 0.000000096 6 1 -0.000004128 0.000009849 0.000000574 7 6 -0.000010507 -0.000052755 -0.000025496 8 1 -0.000002055 -0.000000920 0.000000654 9 6 0.000055388 -0.000013635 -0.000129948 10 1 -0.000000937 -0.000000373 0.000002757 11 1 -0.000002819 -0.000004236 -0.000024872 12 1 -0.000007969 0.000002069 -0.000004713 13 6 -0.000006939 0.000023892 -0.000000767 14 1 0.000000037 -0.000006026 -0.000004466 15 1 0.000011548 0.000001446 -0.000001406 16 6 0.000006244 -0.000015848 -0.000008675 17 1 0.000007398 0.000005340 -0.000006525 18 1 0.000007610 -0.000000770 0.000003144 19 6 -0.000037479 -0.000023681 0.000004980 20 8 0.000009054 -0.000000672 -0.000005789 21 8 0.000025113 -0.000005033 0.000001802 22 6 -0.000034997 0.000024745 0.000020100 23 8 0.000007488 0.000005289 -0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008632856 RMS 0.002715088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011446088 RMS 0.001372903 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.83D-07 DEPred=-4.00D-07 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.07D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00458 0.00856 0.01142 0.01202 Eigenvalues --- 0.01524 0.01992 0.02149 0.02358 0.02591 Eigenvalues --- 0.02864 0.02995 0.03154 0.03624 0.03812 Eigenvalues --- 0.03881 0.04106 0.04316 0.04554 0.04717 Eigenvalues --- 0.05828 0.06616 0.06947 0.07059 0.07518 Eigenvalues --- 0.07866 0.08453 0.10056 0.10663 0.10819 Eigenvalues --- 0.12727 0.13566 0.16041 0.17103 0.18289 Eigenvalues --- 0.19651 0.24044 0.26550 0.29653 0.31335 Eigenvalues --- 0.32579 0.33410 0.36518 0.37745 0.37812 Eigenvalues --- 0.37919 0.38659 0.39104 0.39567 0.40414 Eigenvalues --- 0.41203 0.41413 0.42194 0.42856 0.43790 Eigenvalues --- 0.48658 0.52924 0.64458 0.82176 1.30672 Eigenvalues --- 1.329411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.12480366D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77102 0.23801 -0.00785 0.00042 -0.00160 Iteration 1 RMS(Cart)= 0.00023882 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.15740 0.01145 0.00000 0.00000 0.00000 4.15740 R2 2.63497 0.00009 0.00015 0.00007 0.00022 2.63519 R3 2.06389 0.00001 0.00001 -0.00001 0.00000 2.06389 R4 2.81707 0.00002 -0.00002 0.00003 0.00001 2.81708 R5 4.15740 0.01109 0.00000 0.00000 0.00000 4.15740 R6 2.60773 -0.00001 0.00003 -0.00004 -0.00001 2.60772 R7 2.08342 0.00000 -0.00001 0.00002 0.00001 2.08343 R8 2.81468 0.00000 -0.00002 0.00004 0.00002 2.81470 R9 2.60799 -0.00013 -0.00015 -0.00018 -0.00033 2.60766 R10 2.08339 0.00001 0.00002 0.00001 0.00003 2.08342 R11 2.81461 0.00005 0.00001 0.00006 0.00007 2.81468 R12 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06390 R13 2.81701 0.00002 -0.00003 0.00009 0.00006 2.81707 R14 2.08025 0.00000 -0.00002 0.00004 0.00001 2.08027 R15 2.66528 -0.00002 0.00003 -0.00004 -0.00001 2.66527 R16 2.08023 0.00000 -0.00002 0.00005 0.00003 2.08027 R17 2.12118 0.00001 -0.00003 0.00005 0.00002 2.12120 R18 2.12875 0.00001 -0.00003 0.00006 0.00003 2.12878 R19 2.87707 0.00000 -0.00006 0.00003 -0.00003 2.87704 R20 2.12119 0.00001 -0.00003 0.00005 0.00002 2.12120 R21 2.12875 0.00001 -0.00003 0.00006 0.00004 2.12879 R22 2.30575 0.00000 -0.00002 0.00002 0.00000 2.30575 R23 2.66326 0.00001 0.00000 -0.00001 -0.00001 2.66325 R24 2.66326 0.00000 0.00001 -0.00003 -0.00001 2.66324 R25 2.30574 0.00000 -0.00002 0.00002 0.00001 2.30575 A1 1.87826 0.00020 -0.00006 0.00001 -0.00005 1.87820 A2 1.49617 -0.00007 0.00006 -0.00008 -0.00003 1.49614 A3 1.72852 -0.00008 0.00008 -0.00016 -0.00008 1.72844 A4 2.22322 0.00000 -0.00005 0.00009 0.00004 2.22326 A5 1.87166 -0.00003 -0.00004 0.00004 -0.00001 1.87166 A6 2.10983 0.00001 0.00006 -0.00003 0.00003 2.10986 A7 2.09984 0.00001 0.00003 -0.00005 -0.00002 2.09982 A8 2.10755 -0.00002 -0.00007 0.00006 0.00000 2.10755 A9 2.02592 0.00001 -0.00002 0.00008 0.00006 2.02598 A10 1.66123 0.00009 0.00002 -0.00002 0.00000 1.66122 A11 1.70663 -0.00018 -0.00004 -0.00016 -0.00020 1.70643 A12 1.63994 0.00014 -0.00003 -0.00003 -0.00006 1.63988 A13 2.09961 0.00003 0.00009 0.00014 0.00023 2.09985 A14 2.10749 -0.00006 0.00010 -0.00002 0.00008 2.10756 A15 2.02617 0.00001 -0.00017 -0.00005 -0.00022 2.02595 A16 2.22320 0.00001 -0.00001 0.00007 0.00006 2.22326 A17 1.87170 0.00001 0.00000 -0.00004 -0.00005 1.87165 A18 2.10984 -0.00001 0.00004 -0.00007 -0.00003 2.10981 A19 2.11358 0.00000 0.00000 0.00002 0.00002 2.11360 A20 2.06756 0.00002 -0.00005 0.00009 0.00004 2.06760 A21 2.08797 -0.00001 0.00002 -0.00006 -0.00005 2.08792 A22 2.06759 0.00005 -0.00001 0.00002 0.00001 2.06760 A23 2.11352 -0.00003 0.00004 0.00001 0.00005 2.11356 A24 2.08801 -0.00001 -0.00002 -0.00004 -0.00006 2.08795 A25 1.92371 -0.00003 -0.00003 -0.00001 -0.00005 1.92367 A26 1.87095 0.00001 0.00002 0.00002 0.00004 1.87099 A27 1.98659 0.00005 -0.00001 0.00004 0.00003 1.98662 A28 1.85585 0.00001 0.00000 -0.00003 -0.00003 1.85582 A29 1.91879 0.00004 0.00006 -0.00002 0.00004 1.91883 A30 1.90266 -0.00007 -0.00003 -0.00001 -0.00004 1.90263 A31 1.98669 -0.00002 -0.00002 -0.00003 -0.00005 1.98663 A32 1.92364 0.00002 0.00002 0.00006 0.00008 1.92371 A33 1.87100 -0.00001 -0.00003 0.00001 -0.00002 1.87098 A34 1.91878 0.00002 0.00000 0.00007 0.00006 1.91885 A35 1.90263 -0.00001 0.00004 -0.00008 -0.00003 1.90259 A36 1.85582 0.00000 0.00000 -0.00003 -0.00003 1.85579 A37 2.35310 -0.00001 -0.00001 -0.00003 -0.00004 2.35306 A38 1.89967 0.00001 0.00003 -0.00005 -0.00002 1.89965 A39 2.03031 0.00001 -0.00002 0.00008 0.00006 2.03037 A40 1.88207 0.00003 0.00000 0.00007 0.00008 1.88214 A41 1.89967 -0.00001 0.00001 -0.00002 -0.00001 1.89966 A42 2.35310 0.00000 0.00000 -0.00004 -0.00004 2.35306 A43 2.03031 0.00002 -0.00001 0.00007 0.00006 2.03036 D1 1.01124 -0.00002 0.00023 -0.00043 -0.00020 1.01105 D2 3.13321 0.00000 0.00032 -0.00032 0.00001 3.13322 D3 -1.10746 0.00001 0.00014 -0.00040 -0.00026 -1.10773 D4 -3.03874 -0.00002 0.00020 -0.00036 -0.00017 -3.03891 D5 -0.91677 0.00000 0.00029 -0.00025 0.00003 -0.91674 D6 1.12574 0.00001 0.00010 -0.00034 -0.00024 1.12551 D7 -0.93355 -0.00002 0.00026 -0.00041 -0.00014 -0.93369 D8 1.18842 0.00000 0.00035 -0.00030 0.00006 1.18848 D9 -3.05225 0.00001 0.00017 -0.00038 -0.00021 -3.05246 D10 1.71521 0.00003 -0.00006 0.00040 0.00034 1.71556 D11 -1.84544 0.00006 0.00002 0.00027 0.00029 -1.84515 D12 -0.00024 -0.00004 -0.00007 0.00047 0.00040 0.00016 D13 2.72229 -0.00001 0.00001 0.00034 0.00035 2.72264 D14 -2.72267 0.00002 -0.00001 0.00024 0.00023 -2.72243 D15 -0.00014 0.00004 0.00007 0.00011 0.00018 0.00004 D16 -1.21079 0.00012 -0.00014 -0.00022 -0.00035 -1.21115 D17 1.94776 0.00013 -0.00007 -0.00037 -0.00045 1.94732 D18 3.12237 -0.00006 -0.00009 -0.00017 -0.00026 3.12210 D19 -0.00226 -0.00005 -0.00003 -0.00033 -0.00036 -0.00262 D20 0.36716 -0.00001 -0.00001 -0.00041 -0.00043 0.36673 D21 -2.75747 0.00000 0.00005 -0.00057 -0.00052 -2.75799 D22 -0.01369 -0.00003 0.00011 -0.00023 -0.00012 -0.01381 D23 2.94769 0.00002 -0.00009 0.00008 -0.00002 2.94767 D24 2.78086 0.00000 -0.00007 0.00009 0.00002 2.78088 D25 -0.54095 0.00004 -0.00027 0.00040 0.00012 -0.54083 D26 0.51745 -0.00005 0.00048 -0.00046 0.00002 0.51746 D27 2.68250 -0.00002 0.00047 -0.00035 0.00012 2.68263 D28 -1.58798 -0.00002 0.00046 -0.00035 0.00011 -1.58787 D29 -2.95717 -0.00002 0.00032 -0.00018 0.00014 -2.95703 D30 -0.79211 0.00001 0.00031 -0.00007 0.00024 -0.79187 D31 1.22059 0.00001 0.00030 -0.00007 0.00023 1.22082 D32 -1.16502 -0.00021 -0.00011 0.00010 -0.00001 -1.16503 D33 1.79643 -0.00016 -0.00007 0.00002 -0.00005 1.79639 D34 -2.94788 -0.00006 -0.00009 0.00027 0.00018 -2.94770 D35 0.01358 -0.00001 -0.00005 0.00020 0.00014 0.01372 D36 0.54085 0.00000 -0.00012 0.00005 -0.00007 0.54078 D37 -2.78088 0.00005 -0.00008 -0.00003 -0.00011 -2.78099 D38 -0.96505 0.00012 0.00030 -0.00014 0.00016 -0.96489 D39 -2.97780 0.00013 0.00031 -0.00012 0.00020 -2.97761 D40 1.20001 0.00019 0.00034 -0.00015 0.00020 1.20020 D41 -2.68291 -0.00006 0.00028 -0.00010 0.00019 -2.68272 D42 1.58752 -0.00005 0.00030 -0.00007 0.00023 1.58775 D43 -0.51785 0.00001 0.00033 -0.00010 0.00022 -0.51763 D44 0.79188 0.00000 0.00021 -0.00035 -0.00014 0.79174 D45 -1.22088 0.00000 0.00022 -0.00032 -0.00010 -1.22098 D46 2.95693 0.00006 0.00025 -0.00035 -0.00010 2.95683 D47 0.00250 -0.00002 -0.00009 0.00014 0.00005 0.00254 D48 -3.12212 -0.00002 0.00001 -0.00007 -0.00006 -3.12218 D49 2.75779 0.00001 -0.00003 0.00006 0.00003 2.75782 D50 -0.36683 0.00001 0.00008 -0.00015 -0.00007 -0.36691 D51 0.00019 -0.00004 0.00010 -0.00021 -0.00011 0.00008 D52 -2.96396 -0.00009 0.00005 -0.00014 -0.00009 -2.96405 D53 2.96428 0.00001 -0.00011 0.00010 -0.00001 2.96428 D54 0.00013 -0.00004 -0.00016 0.00017 0.00002 0.00014 D55 0.00034 0.00002 -0.00049 0.00027 -0.00022 0.00012 D56 -2.16734 -0.00001 -0.00050 0.00017 -0.00033 -2.16767 D57 2.08794 -0.00001 -0.00052 0.00021 -0.00031 2.08763 D58 2.16805 0.00004 -0.00050 0.00027 -0.00023 2.16782 D59 0.00038 0.00001 -0.00051 0.00016 -0.00034 0.00003 D60 -2.02753 0.00001 -0.00053 0.00021 -0.00032 -2.02786 D61 -2.08716 0.00003 -0.00049 0.00022 -0.00027 -2.08742 D62 2.02835 0.00000 -0.00049 0.00011 -0.00038 2.02798 D63 0.00044 0.00000 -0.00051 0.00016 -0.00036 0.00009 D64 0.00382 0.00004 -0.00003 0.00042 0.00038 0.00420 D65 -3.12435 0.00005 0.00002 0.00029 0.00031 -3.12404 D66 -0.00390 -0.00001 0.00008 -0.00035 -0.00027 -0.00417 D67 3.12426 -0.00001 -0.00001 -0.00018 -0.00019 3.12407 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-7.650688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2 -DE/DX = 0.0114 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4907 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2 -DE/DX = 0.0111 ! ! R6 R(2,7) 1.38 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1025 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4895 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3801 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.1025 -DE/DX = 0.0 ! ! R11 R(3,13) 1.4894 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4907 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4104 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1225 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1265 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5225 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1225 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1265 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2201 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4093 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4093 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2201 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.6162 -DE/DX = 0.0002 ! ! A2 A(3,1,5) 85.7242 -DE/DX = -0.0001 ! ! A3 A(3,1,19) 99.0369 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 127.3809 -DE/DX = 0.0 ! ! A5 A(4,1,19) 107.2384 -DE/DX = 0.0 ! ! A6 A(5,1,19) 120.8843 -DE/DX = 0.0 ! ! A7 A(7,2,12) 120.3121 -DE/DX = 0.0 ! ! A8 A(7,2,16) 120.7538 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.0766 -DE/DX = 0.0 ! ! A10 A(1,3,9) 95.1813 -DE/DX = 0.0001 ! ! A11 A(1,3,11) 97.7829 -DE/DX = -0.0002 ! ! A12 A(1,3,13) 93.9615 -DE/DX = 0.0001 ! ! A13 A(9,3,11) 120.299 -DE/DX = 0.0 ! ! A14 A(9,3,13) 120.7502 -DE/DX = -0.0001 ! ! A15 A(11,3,13) 116.091 -DE/DX = 0.0 ! ! A16 A(1,4,6) 127.38 -DE/DX = 0.0 ! ! A17 A(1,4,22) 107.2406 -DE/DX = 0.0 ! ! A18 A(6,4,22) 120.8851 -DE/DX = 0.0 ! ! A19 A(2,7,8) 121.099 -DE/DX = 0.0 ! ! A20 A(2,7,9) 118.4624 -DE/DX = 0.0 ! ! A21 A(8,7,9) 119.6317 -DE/DX = 0.0 ! ! A22 A(3,9,7) 118.4644 -DE/DX = 0.0001 ! ! A23 A(3,9,10) 121.0955 -DE/DX = 0.0 ! ! A24 A(7,9,10) 119.634 -DE/DX = 0.0 ! ! A25 A(3,13,14) 110.2207 -DE/DX = 0.0 ! ! A26 A(3,13,15) 107.1974 -DE/DX = 0.0 ! ! A27 A(3,13,16) 113.8231 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3326 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9388 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.0146 -DE/DX = -0.0001 ! ! A31 A(2,16,13) 113.8288 -DE/DX = 0.0 ! ! A32 A(2,16,17) 110.2162 -DE/DX = 0.0 ! ! A33 A(2,16,18) 107.2004 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.9383 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.0125 -DE/DX = 0.0 ! ! A36 A(17,16,18) 106.3306 -DE/DX = 0.0 ! ! A37 A(1,19,20) 134.8224 -DE/DX = 0.0 ! ! A38 A(1,19,21) 108.843 -DE/DX = 0.0 ! ! A39 A(20,19,21) 116.3283 -DE/DX = 0.0 ! ! A40 A(19,21,22) 107.8346 -DE/DX = 0.0 ! ! A41 A(4,22,21) 108.843 -DE/DX = 0.0 ! ! A42 A(4,22,23) 134.8227 -DE/DX = 0.0 ! ! A43 A(21,22,23) 116.3281 -DE/DX = 0.0 ! ! D1 D(4,1,3,9) 57.94 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) 179.5198 -DE/DX = 0.0 ! ! D3 D(4,1,3,13) -63.4529 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -174.1068 -DE/DX = 0.0 ! ! D5 D(5,1,3,11) -52.5269 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 64.5004 -DE/DX = 0.0 ! ! D7 D(19,1,3,9) -53.4884 -DE/DX = 0.0 ! ! D8 D(19,1,3,11) 68.0914 -DE/DX = 0.0 ! ! D9 D(19,1,3,13) -174.8812 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) 98.2746 -DE/DX = 0.0 ! ! D11 D(3,1,4,22) -105.7361 -DE/DX = 0.0001 ! ! D12 D(5,1,4,6) -0.0138 -DE/DX = 0.0 ! ! D13 D(5,1,4,22) 155.9755 -DE/DX = 0.0 ! ! D14 D(19,1,4,6) -155.9973 -DE/DX = 0.0 ! ! D15 D(19,1,4,22) -0.008 -DE/DX = 0.0 ! ! D16 D(3,1,19,20) -69.3734 -DE/DX = 0.0001 ! ! D17 D(3,1,19,21) 111.5986 -DE/DX = 0.0001 ! ! D18 D(4,1,19,20) 178.8984 -DE/DX = -0.0001 ! ! D19 D(4,1,19,21) -0.1296 -DE/DX = -0.0001 ! ! D20 D(5,1,19,20) 21.0367 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -157.9913 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -0.7843 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) 168.89 -DE/DX = 0.0 ! ! D24 D(16,2,7,8) 159.3314 -DE/DX = 0.0 ! ! D25 D(16,2,7,9) -30.9943 -DE/DX = 0.0 ! ! D26 D(7,2,16,13) 29.6475 -DE/DX = -0.0001 ! ! D27 D(7,2,16,17) 153.6962 -DE/DX = 0.0 ! ! D28 D(7,2,16,18) -90.9845 -DE/DX = 0.0 ! ! D29 D(12,2,16,13) -169.4332 -DE/DX = 0.0 ! ! D30 D(12,2,16,17) -45.3845 -DE/DX = 0.0 ! ! D31 D(12,2,16,18) 69.9348 -DE/DX = 0.0 ! ! D32 D(1,3,9,7) -66.7509 -DE/DX = -0.0002 ! ! D33 D(1,3,9,10) 102.928 -DE/DX = -0.0002 ! ! D34 D(11,3,9,7) -168.9009 -DE/DX = -0.0001 ! ! D35 D(11,3,9,10) 0.778 -DE/DX = 0.0 ! ! D36 D(13,3,9,7) 30.9884 -DE/DX = 0.0 ! ! D37 D(13,3,9,10) -159.3327 -DE/DX = 0.0001 ! ! D38 D(1,3,13,14) -55.2933 -DE/DX = 0.0001 ! ! D39 D(1,3,13,15) -170.6156 -DE/DX = 0.0001 ! ! D40 D(1,3,13,16) 68.7553 -DE/DX = 0.0002 ! ! D41 D(9,3,13,14) -153.7194 -DE/DX = -0.0001 ! ! D42 D(9,3,13,15) 90.9583 -DE/DX = -0.0001 ! ! D43 D(9,3,13,16) -29.6708 -DE/DX = 0.0 ! ! D44 D(11,3,13,14) 45.3712 -DE/DX = 0.0 ! ! D45 D(11,3,13,15) -69.9511 -DE/DX = 0.0 ! ! D46 D(11,3,13,16) 169.4198 -DE/DX = 0.0001 ! ! D47 D(1,4,22,21) 0.143 -DE/DX = 0.0 ! ! D48 D(1,4,22,23) -178.8845 -DE/DX = 0.0 ! ! D49 D(6,4,22,21) 158.0096 -DE/DX = 0.0 ! ! D50 D(6,4,22,23) -21.018 -DE/DX = 0.0 ! ! D51 D(2,7,9,3) 0.0111 -DE/DX = 0.0 ! ! D52 D(2,7,9,10) -169.8225 -DE/DX = -0.0001 ! ! D53 D(8,7,9,3) 169.8408 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) 0.0072 -DE/DX = 0.0 ! ! D55 D(3,13,16,2) 0.0193 -DE/DX = 0.0 ! ! D56 D(3,13,16,17) -124.1792 -DE/DX = 0.0 ! ! D57 D(3,13,16,18) 119.6301 -DE/DX = 0.0 ! ! D58 D(14,13,16,2) 124.2201 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 0.0215 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) -116.1692 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) -119.5854 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 116.2161 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 0.0254 -DE/DX = 0.0 ! ! D64 D(1,19,21,22) 0.2186 -DE/DX = 0.0 ! ! D65 D(20,19,21,22) -179.0121 -DE/DX = 0.0001 ! ! D66 D(19,21,22,4) -0.2235 -DE/DX = 0.0 ! ! D67 D(19,21,22,23) 179.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386267 -0.580377 -1.078902 2 6 0 1.365216 1.282446 0.371202 3 6 0 1.225234 -1.431088 0.153719 4 6 0 -0.314555 0.807705 -0.967824 5 1 0 0.011760 -1.202627 -1.883391 6 1 0 0.151864 1.505583 -1.666582 7 6 0 0.878835 0.561091 1.442345 8 1 0 0.398987 1.064230 2.295812 9 6 0 0.806274 -0.842944 1.329817 10 1 0 0.270335 -1.423455 2.096345 11 1 0 1.015944 -2.495855 -0.041057 12 1 0 1.267646 2.380405 0.349447 13 6 0 2.311716 -0.817603 -0.659662 14 1 0 2.201690 -1.110182 -1.737742 15 1 0 3.284061 -1.264485 -0.307789 16 6 0 2.389728 0.698030 -0.538378 17 1 0 2.318534 1.167586 -1.555441 18 1 0 3.399865 0.981872 -0.128467 19 6 0 -1.558190 -1.028045 -0.273634 20 8 0 -2.079661 -2.106032 -0.039592 21 8 0 -2.167782 0.100934 0.309483 22 6 0 -1.441116 1.239667 -0.092351 23 8 0 -1.851501 2.314586 0.313718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939490 0.000000 3 C 2.200000 2.725832 0.000000 4 C 1.394364 2.200000 2.939558 0.000000 5 H 1.092164 3.618097 2.382127 2.232976 0.000000 6 H 2.232976 2.382137 3.617963 1.092174 2.720485 7 C 3.043045 1.379951 2.397775 2.700724 3.863035 8 H 3.835369 2.164565 3.390849 3.350563 4.770150 9 C 2.700560 2.397633 1.380089 3.043033 3.329464 10 H 3.350239 3.390691 2.164645 3.835271 3.994237 11 H 2.590826 3.816740 1.102483 3.680032 2.464755 12 H 3.679924 1.102500 3.816750 2.590743 4.404649 13 C 2.740648 2.523638 1.489428 3.103851 2.633544 14 H 2.722551 3.297272 2.152690 3.256157 2.196715 15 H 3.812338 3.260345 2.116486 4.204718 3.632396 16 C 3.103649 1.489464 2.523527 2.740364 3.328106 17 H 3.255520 2.152664 3.296914 2.721758 3.323653 18 H 4.204610 2.116556 3.260526 3.812056 4.396710 19 C 1.490727 3.781598 2.844735 2.323468 2.255335 20 O 2.505070 4.849506 3.378646 3.530875 2.930832 21 O 2.359151 3.725836 3.726112 2.359129 3.355350 22 C 2.323478 2.844681 3.781918 1.490699 3.359089 23 O 3.530880 3.378741 4.849945 2.505044 4.546407 6 7 8 9 10 6 H 0.000000 7 C 3.329561 0.000000 8 H 3.994550 1.100822 0.000000 9 C 3.862931 1.410405 2.176314 0.000000 10 H 4.770002 2.176330 2.498982 1.100813 0.000000 11 H 4.404597 3.400618 4.302999 2.157631 2.504888 12 H 2.464682 2.157661 2.505039 3.400583 4.302979 13 C 3.328069 2.893507 3.991824 2.495001 3.482797 14 H 3.324016 3.828322 4.924161 3.380609 4.304474 15 H 4.396619 3.490101 4.530486 2.999813 3.858455 16 C 2.633063 2.494958 3.482785 2.893455 3.991779 17 H 2.195690 3.380428 4.304358 3.828039 4.923836 18 H 3.631747 3.000016 3.858650 3.490453 4.530932 19 C 3.359145 3.377725 3.848404 2.862866 3.019379 20 O 4.546489 4.249986 4.652781 3.435009 3.248171 21 O 3.355388 3.282833 3.385520 3.282833 3.385417 22 C 2.255326 2.863203 3.019947 3.377957 3.848594 23 O 2.930792 3.435590 3.249121 4.250438 4.653268 11 12 13 14 15 11 H 0.000000 12 H 4.898342 0.000000 13 C 2.208671 3.512213 0.000000 14 H 2.490948 4.172888 1.122481 0.000000 15 H 2.594565 4.217002 1.126487 1.800027 0.000000 16 C 3.512195 2.208548 1.522479 2.177949 2.168979 17 H 4.172637 2.490762 2.177944 2.288037 2.898939 18 H 4.217263 2.594350 2.168951 2.898634 2.256477 19 C 2.972326 4.471142 3.894801 4.035723 4.848140 20 O 3.120054 5.611054 4.618303 4.712260 5.435958 21 O 4.123385 4.123075 4.674276 4.974959 5.654023 22 C 4.471454 2.972181 4.317169 4.636717 5.352054 23 O 5.611458 3.120047 5.300043 5.689103 6.290471 16 17 18 19 20 16 C 0.000000 17 H 1.122483 0.000000 18 H 1.126486 1.800006 0.000000 19 C 4.316883 4.636034 5.351930 0.000000 20 O 5.299716 5.688453 6.290330 1.220149 0.000000 21 O 4.674001 4.974206 5.653896 1.409334 2.236140 22 C 3.894570 4.034947 4.847975 2.277957 3.406498 23 O 4.618154 4.711535 5.435854 3.406494 4.440580 21 22 23 21 O 0.000000 22 C 1.409336 0.000000 23 O 2.236136 1.220147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282541 0.697097 -1.041414 2 6 0 -1.315855 -1.362959 0.315753 3 6 0 -1.316352 1.362873 0.315156 4 6 0 0.282684 -0.697267 -1.041277 5 1 0 -0.177764 1.360042 -1.777244 6 1 0 -0.177673 -1.360443 -1.776880 7 6 0 -0.821448 -0.705010 1.423423 8 1 0 -0.283242 -1.249060 2.214722 9 6 0 -0.821574 0.705395 1.423111 10 1 0 -0.283381 1.249923 2.214077 11 1 0 -1.166982 2.449127 0.200219 12 1 0 -1.166252 -2.449215 0.200984 13 6 0 -2.404306 0.760879 -0.504818 14 1 0 -2.352845 1.143582 -1.558788 15 1 0 -3.381892 1.127651 -0.081998 16 6 0 -2.403861 -0.761599 -0.504680 17 1 0 -2.351781 -1.144455 -1.558567 18 1 0 -3.381432 -1.128826 -0.082221 19 6 0 1.463453 1.139070 -0.246194 20 8 0 1.941314 2.220453 0.055507 21 8 0 2.150341 0.000192 0.220031 22 6 0 1.463760 -1.138888 -0.246158 23 8 0 1.941969 -2.220127 0.055497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582318 0.8608966 0.6516230 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55513 -1.45832 -1.44323 -1.36893 -1.23476 Alpha occ. eigenvalues -- -1.19128 -1.18538 -0.97058 -0.89562 -0.86705 Alpha occ. eigenvalues -- -0.83317 -0.81401 -0.68210 -0.66109 -0.64648 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58857 -0.57214 Alpha occ. eigenvalues -- -0.55345 -0.54821 -0.54309 -0.53068 -0.52258 Alpha occ. eigenvalues -- -0.47831 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37134 -0.34393 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03059 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06767 0.09045 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13844 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15493 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18487 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099763 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822575 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847828 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861445 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.138260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911486 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900395 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.138270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.911503 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900403 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678404 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261962 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258235 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678392 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261959 Mulliken atomic charges: 1 1 C -0.198765 2 C -0.099762 3 C -0.099763 4 C -0.198820 5 H 0.177428 6 H 0.177425 7 C -0.149964 8 H 0.152172 9 C -0.149971 10 H 0.152178 11 H 0.138557 12 H 0.138555 13 C -0.138260 14 H 0.088514 15 H 0.099605 16 C -0.138270 17 H 0.088497 18 H 0.099597 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021337 2 C 0.038792 3 C 0.038794 4 C -0.021395 7 C 0.002208 9 C 0.002207 13 C 0.049859 16 C 0.049825 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6442 Y= -0.0003 Z= -2.0378 Tot= 6.0008 N-N= 4.688734477115D+02 E-N=-8.398852720584D+02 KE=-4.712766027497D+01 1|1|UNPC-WINLOVELACE|FOpt|RAM1|ZDO|C10H10O3|KEIR|06-Dec-2013|0||# opt= (calcfc,modredundant) am1 geom=connectivity||Maleic endo freeze AM1||0 ,1|C,-0.3862668945,-0.5803766138,-1.0789024544|C,1.3652161276,1.282445 8839,0.3712018998|C,1.2252336372,-1.4310876958,0.1537192355|C,-0.31455 50989,0.8077048808,-0.9678239223|H,0.0117598092,-1.2026274428,-1.88339 09823|H,0.1518635032,1.5055832294,-1.6665817492|C,0.8788351225,0.56109 14754,1.4423448814|H,0.3989869868,1.0642297445,2.2958124517|C,0.806273 5473,-0.8429440737,1.3298169283|H,0.2703345323,-1.4234547174,2.0963451 664|H,1.0159444232,-2.4958550095,-0.0410571888|H,1.2676462242,2.380404 6229,0.3494472642|C,2.3117161044,-0.8176031578,-0.6596624547|H,2.20169 04742,-1.110182124,-1.7377415205|H,3.2840605386,-1.264485226,-0.307788 9201|C,2.3897277251,0.6980304968,-0.538378468|H,2.3185343097,1.1675859 865,-1.5554413332|H,3.3998650319,0.9818724076,-0.1284669851|C,-1.55818 97453,-1.0280451971,-0.2736340887|O,-2.0796606657,-2.1060322595,-0.039 5919649|O,-2.1677817678,0.1009342657,0.3094832324|C,-1.441115932,1.239 6672891,-0.0923509976|O,-1.8515014732,2.314586175,0.31371768||Version= IA32W-G09RevB.01|State=1-A|HF=-0.0523881|RMSD=5.459e-009|RMSF=2.715e-0 03|Dipole=2.1865192,-0.0419502,-0.8895217|PG=C01 [X(C10H10O3)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 12:46:21 2013.