Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 96 97 414 (5D, 7F) def2SVP 102 102 C1[X(C12H10BF6N4O3)] C1[X(C12H10BF6N4O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 372.95481919999986 0 2 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.8647,-.8401,.4008;-1.497,1.0511,-2.2705;-1.3461,1.9735,-1.7065;-2.5204,.6866,-2.3779;-.465,.3601,-2.7571;-.6016,-.5837,-3.2897;-.2611,-1.6907,.0936;.7026,.507,.8836;-1.4375,-1.1816,.2539;-.5053,.9592,.9869;-1.7158,.1897,.6968;-2.8666,.6552,.8006;.9573,.7477,-2.5797;1.8831,.1001,-3.0083;1.1058,1.8791,-1.889;2.4247,2.208,-1.4826;2.8906,1.3623,-.9532;3.0418,2.4799,-2.3535;2.3223,3.0619,-.8035;2.3463,-1.4062,.2132;3.4715,-3.3956,.2938;3.9002,-2.6626,1.3342;3.859,-4.3499,-.0636;4.6946,-2.8965,2.0418;2.3361,-2.8102,-.28;2.2271,-2.8917,-1.2836;3.1083,-1.4831,1.4636;2.4639,-1.5203,2.2579;-2.6518,-2.0475,-.0755;-.6975,2.4076,1.4265;-3.4797,-2.1792,.9684;-2.2976,-3.2786,-.4453;-3.3704,-1.5342,-1.0895;-1.3918,2.5035,2.5678;-1.3533,3.1312,.5037;.4701,3.0219,1.6319; /usr/local/CompChem/Gaussian/g16/g16 Output=9_adduct_COOMe_neutro.log chk=9_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 5 5 7 8 9 9 10 10 11 13 13 15 16 16 16 20 20 21 21 21 22 22 25 27 29 29 29 30 30 30 7 8 20 3 4 5 35 6 13 9 10 11 29 11 30 12 14 15 16 17 18 19 25 27 22 23 25 24 27 26 28 31 32 33 34 35 36 1.4442 1.4402 1.5971 1.0916 1.0916 1.3339 2.4951 1.0923 1.4848 1.2919 1.2939 1.4677 1.5274 1.4634 1.5258 1.2457 1.2083 1.3339 1.4187 1.1011 1.1014 1.0958 1.4882 1.4663 1.343 1.0902 1.4004 1.0893 1.4265 1.0128 1.0235 1.3389 1.3334 1.3446 1.3393 1.3436 1.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 7 8 3 3 4 2 2 2 6 1 1 7 7 11 8 8 11 9 9 10 5 5 14 13 15 15 15 17 17 18 1 1 25 22 22 23 21 21 24 20 20 21 20 20 22 9 9 9 31 31 32 10 10 10 34 34 35 3 1 1 1 2 2 2 3 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 8 20 20 4 5 5 35 6 13 13 9 10 11 29 29 11 30 30 10 12 12 14 15 15 16 17 18 19 18 19 19 25 27 27 23 25 25 24 27 27 21 26 26 22 28 28 31 32 33 32 33 33 34 35 36 35 36 36 30 122.3106 119.3062 118.3815 117.5538 121.2807 121.092 148.1353 121.9222 124.2171 113.799 116.8311 117.3065 125.3382 118.2755 116.3637 124.9349 118.1852 116.8752 113.2184 123.3316 123.4455 123.4816 112.9473 123.5691 116.6467 110.6681 110.5873 105.7433 109.4278 109.8804 110.4875 111.5276 113.6106 103.6901 128.1869 110.3715 121.3187 128.2298 110.1407 121.5708 104.6562 113.8945 117.3657 104.7462 109.6632 112.9445 112.2845 111.8465 111.7839 106.8385 107.1611 106.575 112.2609 112.013 111.7702 107.0759 106.818 106.5401 110.9231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 20 7 20 7 7 8 8 4 5 3 3 4 4 2 2 2 6 6 1 1 1 1 7 7 29 29 7 7 7 11 11 11 8 8 30 30 8 8 8 11 11 11 5 14 13 13 13 1 1 27 27 1 1 25 25 23 23 25 25 22 22 23 23 21 21 24 24 10 34 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 30 30 30 7 7 8 8 20 20 20 20 3 3 5 5 5 5 35 13 13 13 13 9 9 10 10 11 11 11 11 29 29 29 29 29 29 11 11 11 11 30 30 30 30 30 30 15 15 16 16 16 25 25 25 25 27 27 27 27 22 22 22 22 25 25 25 25 27 27 27 27 35 35 35 9 9 10 10 25 27 25 27 35 35 6 13 6 13 30 14 15 14 15 11 29 11 30 10 12 10 12 31 32 33 31 32 33 9 12 9 12 34 35 36 34 35 36 16 16 17 18 19 21 26 21 26 22 28 22 28 24 27 24 27 20 26 20 26 20 28 20 28 3 3 3 0.931 -179.5475 -2.6432 177.8311 0.0 -116.7492 179.5403 62.7911 70.86 -106.0549 177.6188 0.6568 0.8129 -176.1491 47.0362 178.7789 -0.721 1.5969 -177.903 1.1644 179.3657 2.3231 -176.8614 -1.4738 177.7747 -179.7059 -0.4574 122.801 2.6965 -116.723 -58.8366 -178.941 61.6394 -0.4442 -179.6917 178.7499 -0.4976 -119.2135 120.2741 0.7943 61.536 -58.9764 -178.4562 169.9269 -9.5725 -52.1 69.3294 -171.0442 -147.5347 83.006 -24.9034 -154.3627 143.9835 22.5082 22.7412 -98.7341 -2.3303 -179.544 173.6295 -3.5842 18.12 145.4784 -165.5967 -38.2383 -12.7516 106.5411 169.8172 -70.8901 -16.5933 -140.0734 105.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 440 A 414 A 720 440 2586.5708840549 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 51 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00220 0.00418 0.00462 0.00724 0.00847 0.00982 0.01150 0.01164 0.01270 0.01322 0.01473 0.01717 0.01838 0.01953 0.02095 0.02151 0.02231 0.02326 0.02637 0.02686 0.03576 0.04143 0.04923 0.05619 0.05847 0.07549 0.09026 0.09888 0.10430 0.10632 0.10761 0.10997 0.11121 0.14757 0.15520 0.15882 0.15947 0.15987 0.15998 0.16055 0.16202 0.16298 0.18680 0.18956 0.19373 0.21835 0.22788 0.23258 0.23662 0.24273 0.24623 0.24819 0.24947 0.24979 0.25014 0.25082 0.25136 0.25242 0.25939 0.27035 0.27670 0.27883 0.29825 0.30168 0.32160 0.33520 0.33552 0.34194 0.34395 0.34446 0.34588 0.34633 0.34779 0.34894 0.35640 0.35899 0.37319 0.38599 0.38647 0.39843 0.41992 0.44294 0.44851 0.45317 0.48489 0.54134 0.56041 0.56345 0.57542 0.57815 0.58654 0.59078 0.59529 0.61821 0.64937 0.65978 0.69905 0.83675 0.98929 1.12694 6.03297 -5.14172048e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.69725 2.69291 2.99235 2.06502 2.06407 2.52371 5.33463 2.06518 2.80283 2.44798 2.44793 2.78180 2.88597 2.78197 2.88648 2.33546 2.30588 2.48847 2.68905 2.07300 2.07690 2.06783 2.53606 2.52683 2.57747 2.05070 2.59687 2.05095 2.59555 1.92097 1.96154 2.51539 2.51650 2.52846 2.51486 2.52963 2.52168 2.19166 1.98382 2.10750 2.05395 2.11317 2.11552 2.40444 2.12619 2.15620 2.00000 2.01877 2.01328 2.16645 2.07189 2.04436 2.17276 2.07762 2.03256 1.98952 2.14736 2.14628 2.15667 1.98620 2.14031 2.04594 1.92054 1.92529 1.84631 1.91593 1.92279 1.93208 2.16020 2.27021 1.85084 2.28664 1.85033 2.14621 2.28029 1.86416 2.13872 1.93242 2.11343 2.23561 1.92697 2.11603 2.21762 1.95595 1.93995 1.92674 1.87673 1.88769 1.87376 1.94831 1.94302 1.94208 1.88490 1.87210 1.86978 1.91381 0.15100 -2.96894 -0.10305 3.01546 -0.40216 2.66292 2.75993 -0.45818 2.10177 -1.00487 3.11165 0.01532 0.00625 -3.09008 -0.19408 2.91353 -0.22920 -0.18578 2.95469 -0.04439 3.06299 -0.05153 3.11512 -0.08617 3.06180 3.08914 -0.04607 2.20273 0.10219 -1.97512 -0.97069 -3.07122 1.13465 0.14007 -3.00790 -3.02600 0.10922 -2.20444 1.97088 -0.11353 0.96022 -1.14764 3.05113 3.05568 -0.08703 -0.94485 1.17162 -3.02141 3.08264 -0.00076 0.00196 -3.08145 -3.07078 -0.14063 0.00465 2.93480 0.01729 -3.13036 -3.12541 0.01012 -0.00770 3.07058 3.13289 -0.07201 -0.00944 -2.92423 3.12670 0.21191 -0.22505 -2.36973 1.90188 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00006 0.00000 0.00003 -0.00000 0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00000 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00001 0.00000 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2.52848 2.51485 2.52963 2.52170 2.19165 1.98375 2.10758 2.05393 2.11318 2.11552 2.40468 2.12617 2.15619 2.00002 2.01876 2.01329 2.16645 2.07190 2.04436 2.17275 2.07764 2.03254 1.98951 2.14737 2.14628 2.15668 1.98619 2.14032 2.04591 1.92049 1.92531 1.84631 1.91598 1.92275 1.93208 2.16015 2.27026 1.85084 2.28664 1.85033 2.14621 2.28030 1.86416 2.13872 1.93242 2.11342 2.23562 1.92697 2.11599 2.21766 1.95597 1.93995 1.92672 1.87673 1.88768 1.87376 1.94830 1.94305 1.94206 1.88489 1.87210 1.86979 1.91346 0.15108 -2.96896 -0.10305 3.01557 -0.40217 2.66293 2.75982 -0.45826 2.10223 -1.00441 3.11165 0.01533 0.00624 -3.09008 -0.19475 2.91345 -0.22921 -0.18584 2.95468 -0.04443 3.06290 -0.05166 3.11499 -0.08623 3.06186 3.08912 -0.04598 2.20282 0.10227 -1.97503 -0.97063 -3.07119 1.13470 0.14023 -3.00786 -3.02583 0.10927 -2.20451 1.97080 -0.11363 0.96014 -1.14772 3.05103 3.05538 -0.08727 -0.94503 1.17149 -3.02153 3.08264 -0.00067 0.00192 -3.08139 -3.07075 -0.14065 0.00469 2.93479 0.01717 -3.13035 -3.12552 0.01014 -0.00769 3.07048 3.13291 -0.07211 -0.00949 -2.92421 3.12677 0.21205 -0.22474 -2.36942 1.90218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000016 0.001611 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.495558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 5 5 7 8 9 9 10 10 11 13 13 15 16 16 16 20 20 21 21 21 22 22 25 27 29 29 29 30 30 30 7 8 20 3 4 5 35 6 13 9 10 11 29 11 30 12 14 15 16 17 18 19 25 27 22 23 25 24 27 26 28 31 32 33 34 35 36 1.4273 1.425 1.5835 1.0928 1.0923 1.3355 2.823 1.0928 1.4832 1.2954 1.2954 1.4721 1.5272 1.4722 1.5275 1.2359 1.2202 1.3168 1.423 1.097 1.099 1.0942 1.342 1.3371 1.3639 1.0852 1.3742 1.0853 1.3735 1.0165 1.038 1.3311 1.3317 1.338 1.3308 1.3386 1.3344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 7 8 3 3 4 2 2 2 6 1 1 7 7 11 8 8 11 9 9 10 5 5 14 13 15 15 15 17 17 18 1 1 25 22 22 23 21 21 24 20 20 21 20 20 22 9 9 9 31 31 32 10 10 10 34 34 35 3 1 1 1 2 2 2 3 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 8 20 20 4 5 5 35 6 13 13 9 10 11 29 29 11 30 30 10 12 12 14 15 15 16 17 18 19 18 19 19 25 27 27 23 25 25 24 27 27 21 26 26 22 28 28 31 32 33 32 33 33 34 35 36 35 36 36 30 125.5727 113.6646 120.7511 117.6828 121.0758 121.2103 137.7645 121.8216 123.541 114.5917 115.6669 115.3524 124.1286 118.7108 117.1332 124.4899 119.0388 116.4569 113.9912 123.0347 122.973 123.5682 113.8011 122.6306 117.2235 110.0386 110.311 105.7857 109.7748 110.1676 110.6999 123.7701 130.0736 106.0453 131.015 106.0159 122.969 130.6508 106.8085 122.5398 110.7196 121.0905 128.0911 110.4074 121.2397 127.0605 112.0675 111.151 110.3941 107.5285 108.1564 107.3586 111.63 111.327 111.2729 107.9967 107.2635 107.1306 109.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 20 7 20 7 7 8 8 4 5 3 3 4 4 2 2 2 6 6 1 1 1 1 7 7 29 29 7 7 7 11 11 11 8 8 30 30 8 8 8 11 11 11 5 14 13 13 13 1 1 27 27 1 1 25 25 23 23 25 25 22 22 23 23 21 21 24 24 10 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 30 30 7 7 8 8 20 20 20 20 3 3 5 5 5 5 35 13 13 13 13 9 9 10 10 11 11 11 11 29 29 29 29 29 29 11 11 11 11 30 30 30 30 30 30 15 15 16 16 16 25 25 25 25 27 27 27 27 22 22 22 22 25 25 25 25 27 27 27 27 35 35 9 9 10 10 25 27 25 27 35 35 6 13 6 13 30 14 15 14 15 11 29 11 30 10 12 10 12 31 32 33 31 32 33 9 12 9 12 34 35 36 34 35 36 16 16 17 18 19 21 26 21 26 22 28 22 28 24 27 24 27 20 26 20 26 20 28 20 28 3 3 8.6515 -170.1077 -5.9045 172.7732 -23.042 152.5739 158.1322 -26.2519 120.4224 -57.5749 178.2845 0.8776 0.3581 -177.0487 -11.1201 166.9327 -13.1319 -10.6442 169.2911 -2.5435 175.4962 -2.9527 178.4833 -4.937 175.4283 176.9949 -2.6397 126.207 5.8553 -113.1659 -55.6164 -175.9681 65.0108 8.0253 -172.3398 -173.377 6.2579 -126.3052 112.9233 -6.505 55.0168 -65.7548 174.817 175.0777 -4.9863 -54.1361 67.1291 -173.1143 176.6225 -0.0437 0.1121 -176.5542 -175.9426 -8.0573 0.2662 168.1515 0.9908 -179.3563 -179.073 0.5799 -0.441 175.9313 179.5016 -4.1261 -0.541 -167.5463 179.1467 12.1413 -12.8944 -135.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0307842884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.95481919999986 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.8647,-.8401,.4008;-1.497,1.0511,-2.2705;-1.3461,1.9735,-1.7065;-2.5204,.6866,-2.3779;-.465,.3601,-2.7571;-.6016,-.5838,-3.2897;-.2611,-1.6908,.0936;.7026,.507,.8836;-1.4375,-1.1816,.2539;-.5053,.9592,.9869;-1.7158,.1897,.6968;-2.8666,.6552,.8006;.9573,.7476,-2.5797;1.8831,.1001,-3.0083;1.1058,1.8791,-1.889;2.4247,2.208,-1.4826;2.8906,1.3623,-.9532;3.0418,2.4799,-2.3535;2.3223,3.0619,-.8035;2.3463,-1.4061,.2132;3.4715,-3.3956,.2938;3.9002,-2.6626,1.3342;3.8591,-4.3499,-.0636;4.6946,-2.8965,2.0418;2.3361,-2.8102,-.28;2.2271,-2.8917,-1.2836;3.1083,-1.4831,1.4636;2.4639,-1.5203,2.2579;-2.6518,-2.0475,-.0755;-.6975,2.4076,1.4265;-3.4797,-2.1792,.9684;-2.2976,-3.2786,-.4453;-3.3704,-1.5343,-1.0895;-1.3918,2.5035,2.5678;-1.3533,3.1312,.5037;.4701,3.0219,1.6319; 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0.000000 3.608189 0.000000 4.053899 1.092761 0.000000 3.949225 1.092257 1.869803 0.000000 3.207555 1.335492 2.117602 2.118562 0.000000 3.253509 2.125312 3.099210 2.477723 1.092844 0.000000 1.427321 3.774230 4.282423 3.725073 3.764371 3.715893 0.000000 1.425026 3.511603 3.589913 4.153310 3.197366 3.657313 2.536614 0.000000 2.305878 3.586323 3.846931 3.446871 4.007822 4.228940 1.295416 2.822876 0.000000 2.299906 3.365883 3.131071 3.939106 3.541535 4.219128 2.812597 1.295391 2.469112 0.000000 2.740957 3.328609 3.161977 3.499869 3.914934 4.491549 2.446400 2.450514 1.472067 1.472157 0.000000 3.973535 3.797860 3.369559 3.863692 4.670661 5.355477 3.562316 3.562834 2.382839 2.382230 1.235873 0.000000 3.493099 2.484415 2.735641 3.480144 1.483196 2.177900 4.481002 3.016372 4.791826 3.543886 4.413323 5.198861 0.000000 3.658047 3.586536 3.937601 4.490529 2.385417 2.619424 4.848062 3.303060 5.416868 4.163895 5.188775 6.111255 1.220219 0.000000 4.242836 2.766760 2.478728 3.857701 2.347416 3.299994 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3.913660 5.007263 5.046958 6.202683 5.628138 5.436048 6.683864 7.461681 6.976905 7.966723 8.273476 2.059932 2.155306 3.178733 2.594937 4.228457 1.016535 0.000000 2.649814 4.774722 5.422199 5.278815 3.664715 3.245362 3.772800 3.219707 4.865265 4.469061 5.268811 6.465027 3.436802 2.730093 4.582671 5.045673 4.546714 5.289385 6.037508 1.337139 2.197795 1.373506 3.266401 2.160573 2.140316 3.105560 0.000000 2.916607 4.386892 4.929304 5.066176 3.187390 2.973231 4.179086 3.060050 5.091942 4.262263 5.230034 6.357631 2.617689 1.746301 3.723767 4.089428 3.643859 4.265916 5.118033 2.074854 3.198711 2.163881 4.246432 2.590846 3.120562 4.036936 1.038000 0.000000 3.727323 4.429073 4.707144 3.934171 5.081527 5.202734 2.431290 4.348965 1.527192 3.868350 2.559270 2.861112 6.085007 6.782928 6.474843 7.581012 7.451975 8.450012 7.877018 4.937881 6.513024 7.019956 7.132069 8.053938 5.194706 4.636231 6.155483 6.464995 0.000000 3.726487 4.120233 3.507554 4.851878 4.371332 5.245160 4.336212 2.435580 3.860264 1.527459 2.550302 2.847547 4.006499 4.659890 3.475703 3.727504 3.408910 4.819980 3.623638 5.050349 7.267263 6.883112 8.295363 7.602208 6.242012 6.455715 5.524515 5.109568 5.103859 0.000000 4.581036 5.458413 5.532592 5.042824 6.182745 6.415535 3.389487 4.989178 2.373093 4.306486 2.948780 2.884718 7.051662 7.762619 7.283589 8.277284 8.087542 9.227475 8.450334 5.890691 7.507059 8.042235 8.106591 9.095390 6.148832 5.531850 7.141508 7.443772 1.331089 5.310981 0.000000 4.061912 5.167434 5.656613 4.569884 5.622568 5.485488 2.634923 5.019334 2.360787 4.826723 3.698931 4.170353 6.702655 7.252288 7.298367 8.425362 8.248431 9.217241 8.844662 4.924657 6.086900 6.819210 6.529617 7.868274 4.830069 4.091637 6.188134 6.681104 1.331676 6.192693 2.147763 0.000000 4.452949 4.014593 4.270855 3.297117 4.920767 5.095119 3.290437 4.956917 2.355146 4.362402 3.000358 2.970165 6.093163 6.951504 6.397366 7.628489 7.691554 8.455278 7.856767 5.637772 7.216040 7.615810 7.854928 8.588874 5.981386 5.519559 6.727467 6.911930 1.338005 5.456792 2.161485 2.151004 0.000000 4.541509 5.214325 4.558307 5.803237 5.602135 6.440639 4.920444 3.387876 4.260270 2.367017 2.923620 2.874774 5.330245 5.955075 4.782547 4.939759 4.564662 6.032275 4.689363 5.945890 8.135617 7.882291 9.115555 8.655381 7.023654 7.100582 6.560835 6.254877 5.289621 1.330807 5.157619 6.431772 5.743789 0.000000 4.500224 3.705563 2.822966 4.473607 4.192291 5.210004 5.007977 3.305084 4.394012 2.369029 3.011990 2.953984 3.889762 4.780953 3.042693 3.423052 3.507273 4.493501 3.063430 5.798156 8.008521 7.540293 9.054490 8.196119 7.026742 7.268532 6.170257 5.622722 5.477490 1.338620 5.755657 6.653953 5.505785 2.159572 0.000000 4.068116 4.788633 4.252801 5.670237 4.703670 5.537325 5.012507 2.646143 4.826518 2.364913 3.696376 4.161557 3.924313 4.291974 3.356716 3.113724 2.512605 4.145797 3.070183 5.088335 7.192425 6.623837 8.242889 7.211376 6.343779 6.723193 5.289204 4.754490 6.200134 1.334418 6.469352 7.174698 6.631305 2.146101 2.150551 0.000000 C12H10BF6N4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.95481919999986 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.199,1.112,-.6881;.1664,-.5982,2.4888;-.0122,-1.6535,2.2684;-.6266,-.0447,2.9966;1.2985,.0024,2.1133;1.4782,1.0636,2.303;-1.1,1.5775,-.3232;.5427,-.2389,-.984;-1.982,.6568,-.094;-.3997,-1.1062,-.79;-1.7279,-.7856,-.2418;-2.5575,-1.6503,.0603;2.3809,-.6829,1.3659;3.3032,-.0957,.8241;2.2601,-1.9939,1.3384;3.1985,-2.7177,.5508;3.206,-2.3303,-.4755;4.2045,-2.6371,.9861;2.8555,-3.7568,.5593;1.298,2.2517,-.7153;2.1606,4.3124,-.7782;3.1776,3.4328,-.5493;2.163,5.3926,-.8814;4.2391,3.6026,-.4003;1.0176,3.555,-.8695;.0595,3.8763,-.9793;2.6193,2.1781,-.5233;3.068,1.3004,-.1983;-3.365,1.073,.4025;-.1336,-2.5751,-1.1137;-4.339,.5795,-.3587;-3.4942,2.3984,.4096;-3.5584,.6463,1.6557;-1.0546,-3.0706,-1.9368;-.1243,-3.3242,-.0044;1.0522,-2.7334,-1.7049; 0.2231094 0.1988254 0.1311532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 436 436 436 436 436 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 437 437 437 437 437 MxSgAt= 36 MxSgA2= 36. 1 0.7951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B C H H C H N N C C C O C O O C H H H C C C H H N H N H C C F F F F F F 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.04429 -0.00014 0.00012 0.00005 0.00140 -0.00009 -0.03528 -0.03324 0.03686 0.03761 -0.04101 0.11551 -0.00048 0.00431 -0.00101 0.00101 -0.00003 -0.00001 -0.00001 -0.04924 -0.00084 0.00433 -0.00009 -0.00021 0.03729 0.00024 0.03143 0.00532 -0.01206 -0.01209 0.00614 -0.00060 0.00436 0.00578 0.00487 -0.00063 63.53301 -0.15301 0.53354 0.24431 1.57260 -0.39282 -11.39854 -10.73903 41.43588 42.27829 -46.09882 -70.02371 -0.53687 -2.61486 0.61003 1.13933 -0.12862 -0.04041 -0.03806 -55.35043 -0.94474 4.87276 -0.42100 -0.95194 12.04925 1.08572 10.15678 23.76627 -13.56102 -13.58926 25.84269 -2.54271 18.36432 24.30841 20.48578 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0.7752 0.7751 0.7753 0.7756 0.7759 0.7758 0.7756 0.7756 0.7758 0.7757 0.7752 0.7738 0.7743 0.7749 0.7751 0.7747 0.7747 0.7746 0.7743 0.7744 0.7744 0.7743 0.7742 0.7743 0.7743 0.7743 0.7743 0.7743 0.7743 0.7743 0.7743 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 0.7742 open 1 1 1 -1530.33305577042 -1530.33305655011 -0.000000779690 -1530.33305659406 -0.000000043960 -1530.33305659673 -0.000000002664 -1530.33305659765 -0.000000000919 -1530.33305659772 -0.000000000075 -1530.33305659775 -0.000000000025 -1530.33305660 7 0.7742 1.518588301034e+03 -8.796919624589e+03 3.149032615045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572466170 LenY= 1572272129 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7742 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B C H H C H N N C C C O C O O C H H H C C C H H N H N H C C F F F F F F 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.03331 0.00280 -0.00011 -0.00014 0.00093 0.00023 -0.02388 -0.02369 0.03560 0.03560 -0.03946 0.13102 0.00016 0.00063 -0.00033 0.00002 -0.00001 -0.00002 -0.00000 -0.02157 0.00014 -0.00033 -0.00016 -0.00013 0.01507 -0.00056 0.01030 -0.00044 -0.01239 -0.01258 0.00510 -0.00073 0.00789 0.00532 0.00750 -0.00075 47.78054 3.14966 -0.48745 -0.62253 1.04948 1.03985 -7.71541 -7.65554 40.01821 40.02028 -44.35638 -79.42597 0.18093 -0.38252 0.19721 0.02528 -0.05034 -0.06828 -0.00351 -24.25075 0.16074 -0.37326 -0.73672 -0.57830 4.86984 -2.49966 3.32900 -1.98832 -13.93403 -14.14613 21.46085 -3.07118 33.17729 22.38641 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.4632,-1.221,.5553;-.5672,.5194,-2.4328;-.9574,1.4866,-2.1065;-1.2778,-.2032,-2.8402;.7269,.2176,-2.2994;1.1251,-.7559,-2.5961;-.7249,-1.9923,.3799;.511,.1633,.8902;-1.8332,-1.3217,.3725;-.6353,.7658,.9234;-1.9201,.1325,.5838;-2.978,.7647,.4915;1.7241,1.1343,-1.6952;2.8453,.7867,-1.3621;1.2907,2.3692,-1.5489;2.1487,3.285,-.8781;2.438,2.8815,.1001;3.047,3.4779,-1.4812;1.5644,4.2013,-.7504;1.7954,-2.0414,.3112;3.1361,-3.8134,.0726;3.8457,-2.6962,-.2571;3.4236,-4.8596,.0922;4.8709,-2.5838,-.5949;1.8779,-3.3771,.4116;1.065,-3.9363,.6565;3,-1.6262,-.0941;3.1516,-.6533,-.4229;-3.1373,-2.063,.0857;-.6854,2.2433,1.3076;-4.0478,-1.8586,1.0349;-2.9347,-3.3764,.0004;-3.6545,-1.6623,-1.0814;-1.5346,2.4613,2.3088;-1.063,3.0031,.2721;.5118,2.6821,1.7011; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9_adduct_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 5 5 7 8 9 9 10 10 11 13 13 15 16 16 16 20 20 21 21 21 22 22 25 27 29 29 29 30 30 30 7 8 20 3 4 5 35 6 13 9 10 11 29 11 30 12 14 15 16 17 18 19 25 27 22 23 25 24 27 26 28 31 32 33 34 35 36 1.4273 1.425 1.5835 1.0928 1.0923 1.3355 2.823 1.0928 1.4832 1.2954 1.2954 1.4721 1.5272 1.4722 1.5275 1.2359 1.2202 1.3168 1.423 1.097 1.099 1.0942 1.342 1.3371 1.3639 1.0852 1.3742 1.0853 1.3735 1.0165 1.038 1.3311 1.3317 1.338 1.3308 1.3386 1.3344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 7 8 3 3 4 2 2 2 6 1 1 7 7 11 8 8 11 9 9 10 5 5 14 13 15 15 15 17 17 18 1 1 25 22 22 23 21 21 24 20 20 21 20 20 22 9 9 9 31 31 32 10 10 10 34 34 35 3 1 1 1 2 2 2 3 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 8 20 20 4 5 5 35 6 13 13 9 10 11 29 29 11 30 30 10 12 12 14 15 15 16 17 18 19 18 19 19 25 27 27 23 25 25 24 27 27 21 26 26 22 28 28 31 32 33 32 33 33 34 35 36 35 36 36 30 125.5727 113.6646 120.7511 117.6828 121.0758 121.2103 137.7645 121.8216 123.541 114.5917 115.6669 115.3524 124.1286 118.7108 117.1332 124.4899 119.0388 116.4569 113.9912 123.0347 122.973 123.5682 113.8011 122.6306 117.2235 110.0386 110.311 105.7857 109.7748 110.1676 110.6999 123.7701 130.0736 106.0453 131.015 106.0159 122.969 130.6508 106.8085 122.5398 110.7196 121.0905 128.0911 110.4074 121.2397 127.0605 112.0675 111.151 110.3941 107.5285 108.1564 107.3586 111.63 111.327 111.2729 107.9967 107.2635 107.1306 109.6534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 20 7 20 7 7 8 8 4 5 3 3 4 4 2 2 2 6 6 1 1 1 1 7 7 29 29 7 7 7 11 11 11 8 8 30 30 8 8 8 11 11 11 5 14 13 13 13 1 1 27 27 1 1 25 25 23 23 25 25 22 22 23 23 21 21 24 24 10 34 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 30 30 30 7 7 8 8 20 20 20 20 3 3 5 5 5 5 35 13 13 13 13 9 9 10 10 11 11 11 11 29 29 29 29 29 29 11 11 11 11 30 30 30 30 30 30 15 15 16 16 16 25 25 25 25 27 27 27 27 22 22 22 22 25 25 25 25 27 27 27 27 35 35 35 9 9 10 10 25 27 25 27 35 35 6 13 6 13 30 14 15 14 15 11 29 11 30 10 12 10 12 31 32 33 31 32 33 9 12 9 12 34 35 36 34 35 36 16 16 17 18 19 21 26 21 26 22 28 22 28 24 27 24 27 20 26 20 26 20 28 20 28 3 3 3 8.6515 -170.1077 -5.9045 172.7732 -23.042 152.5739 158.1322 -26.2519 120.4224 -57.5749 178.2845 0.8776 0.3581 -177.0487 -11.1201 166.9327 -13.1319 -10.6442 169.2911 -2.5435 175.4962 -2.9527 178.4833 -4.937 175.4283 176.9949 -2.6397 126.207 5.8553 -113.1659 -55.6164 -175.9681 65.0108 8.0253 -172.3398 -173.377 6.2579 -126.3052 112.9233 -6.505 55.0168 -65.7548 174.817 175.0777 -4.9863 -54.1361 67.1291 -173.1143 176.6225 -0.0437 0.1121 -176.5542 -175.9426 -8.0573 0.2662 168.1515 0.9908 -179.3563 -179.073 0.5799 -0.441 175.9313 179.5016 -4.1261 -0.541 -167.5463 179.1467 12.1413 -12.8944 -135.7756 108.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00054 0.00199 0.00235 0.00385 0.00544 0.00636 0.00931 0.00949 0.00964 0.01110 0.01205 0.01303 0.01537 0.01833 0.02018 0.02100 0.02177 0.02229 0.02626 0.02916 0.02983 0.03728 0.04370 0.04752 0.05576 0.05749 0.06129 0.07562 0.08051 0.08339 0.08980 0.10171 0.10441 0.10611 0.10652 0.10878 0.11363 0.12140 0.12664 0.13319 0.13758 0.14862 0.15558 0.15858 0.16711 0.17826 0.18527 0.19094 0.19297 0.20455 0.20638 0.21285 0.22151 0.22388 0.22597 0.23577 0.23795 0.24210 0.24595 0.25191 0.25582 0.26425 0.26954 0.27429 0.29540 0.29641 0.33960 0.34713 0.35226 0.35741 0.36042 0.36450 0.36522 0.36763 0.36957 0.37755 0.38209 0.38461 0.38590 0.38620 0.38692 0.38946 0.39124 0.39749 0.40318 0.41181 0.43511 0.46361 0.47239 0.48860 0.51452 0.53092 0.54265 0.55339 0.56784 0.60096 0.67982 0.69823 0.74131 0.86796 1.01358 4.59283 Angle between quadratic step and forces= 81.01 degrees. 1 2 3 0.00186455 0.00001067 0.00000000 0.00000125 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.69725 2.69291 2.99235 2.06502 2.06407 2.52371 5.33463 2.06518 2.80283 2.44798 2.44793 2.78180 2.88597 2.78197 2.88648 2.33546 2.30588 2.48847 2.68905 2.07300 2.07690 2.06783 2.53606 2.52683 2.57747 2.05070 2.59687 2.05095 2.59555 1.92097 1.96154 2.51539 2.51650 2.52846 2.51486 2.52963 2.52168 2.19166 1.98382 2.10750 2.05395 2.11317 2.11552 2.40444 2.12619 2.15620 2.00000 2.01877 2.01328 2.16645 2.07189 2.04436 2.17276 2.07762 2.03256 1.98952 2.14736 2.14628 2.15667 1.98620 2.14031 2.04594 1.92054 1.92529 1.84631 1.91593 1.92279 1.93208 2.16020 2.27021 1.85084 2.28664 1.85033 2.14621 2.28029 1.86416 2.13872 1.93242 2.11343 2.23561 1.92697 2.11603 2.21762 1.95595 1.93995 1.92674 1.87673 1.88769 1.87376 1.94831 1.94302 1.94208 1.88490 1.87210 1.86978 1.91381 0.15100 -2.96894 -0.10305 3.01546 -0.40216 2.66292 2.75993 -0.45818 2.10177 -1.00487 3.11165 0.01532 0.00625 -3.09008 -0.19408 2.91353 -0.22920 -0.18578 2.95469 -0.04439 3.06299 -0.05153 3.11512 -0.08617 3.06180 3.08914 -0.04607 2.20273 0.10219 -1.97512 -0.97069 -3.07122 1.13465 0.14007 -3.00790 -3.02600 0.10922 -2.20444 1.97088 -0.11353 0.96022 -1.14764 3.05113 3.05568 -0.08703 -0.94485 1.17162 -3.02141 3.08264 -0.00076 0.00196 -3.08145 -3.07078 -0.14063 0.00465 2.93480 0.01729 -3.13036 -3.12541 0.01012 -0.00770 3.07058 3.13289 -0.07201 -0.00944 -2.92423 3.12670 0.21191 -0.22505 -2.36973 1.90188 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00006 0.00000 0.00003 -0.00000 0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00000 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00011 -0.00008 -0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00000 0.00003 0.00002 -0.00061 0.00063 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00002 0.00003 -0.00025 0.00021 0.00001 -0.00011 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00009 0.00015 -0.00003 -0.00000 -0.00001 -0.00002 -0.00178 0.00057 0.00028 -0.00031 -0.00001 0.00088 0.00076 0.00062 0.00050 0.00326 0.00333 -0.00012 -0.00027 -0.00006 -0.00021 -0.00474 -0.00019 -0.00009 -0.00033 -0.00023 -0.00014 -0.00016 -0.00038 -0.00058 -0.00044 -0.00033 -0.00042 -0.00030 0.00020 0.00018 0.00022 0.00017 0.00015 0.00019 0.00073 0.00062 0.00093 0.00082 -0.00081 -0.00084 -0.00090 -0.00099 -0.00103 -0.00108 -0.00016 -0.00006 0.00086 0.00082 0.00082 -0.00013 0.00005 -0.00007 0.00011 0.00016 -0.00025 0.00004 -0.00038 0.00025 0.00022 -0.00001 -0.00005 0.00007 -0.00014 -0.00017 -0.00037 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-0.00019 -0.00009 -0.00033 -0.00023 -0.00014 -0.00016 -0.00038 -0.00058 -0.00044 -0.00033 -0.00042 -0.00030 0.00020 0.00018 0.00022 0.00017 0.00015 0.00019 0.00073 0.00062 0.00093 0.00082 -0.00081 -0.00084 -0.00090 -0.00099 -0.00103 -0.00108 -0.00016 -0.00006 0.00086 0.00082 0.00082 -0.00013 0.00005 -0.00007 0.00011 0.00016 -0.00025 0.00004 -0.00038 0.00025 0.00022 -0.00001 -0.00005 0.00007 -0.00014 -0.00017 -0.00037 0.00001 0.00047 -0.00002 0.00044 0.00213 0.00215 0.00217 2.69733 2.69289 2.99235 2.06499 2.06406 2.52371 5.34037 2.06519 2.80288 2.44795 2.44797 2.78182 2.88598 2.78200 2.88652 2.33545 2.30587 2.48844 2.68906 2.07300 2.07690 2.06783 2.53608 2.52681 2.57749 2.05070 2.59682 2.05095 2.59555 1.92102 1.96147 2.51535 2.51652 2.52848 2.51486 2.52965 2.52165 2.19164 1.98334 2.10801 2.05392 2.11319 2.11552 2.40627 2.12616 2.15631 1.99993 2.01876 2.01326 2.16642 2.07191 2.04439 2.17272 2.07768 2.03254 1.98953 2.14733 2.14631 2.15664 1.98621 2.14033 2.04589 1.92052 1.92525 1.84632 1.91593 1.92282 1.93209 2.15959 2.27084 1.85082 2.28661 1.85031 2.14626 2.28031 1.86415 2.13870 1.93245 2.11318 2.23583 1.92698 2.11592 2.21763 1.95598 1.93993 1.92673 1.87673 1.88769 1.87375 1.94822 1.94317 1.94205 1.88490 1.87210 1.86976 1.91203 0.15157 -2.96866 -0.10336 3.01545 -0.40128 2.66368 2.76054 -0.45768 2.10503 -1.00155 3.11153 0.01504 0.00620 -3.09029 -0.19882 2.91334 -0.22928 -0.18611 2.95446 -0.04453 3.06282 -0.05191 3.11454 -0.08661 3.06147 3.08873 -0.04638 2.20292 0.10237 -1.97490 -0.97052 -3.07107 1.13484 0.14080 -3.00728 -3.02507 0.11004 -2.20525 1.97004 -0.11443 0.95923 -1.14867 3.05005 3.05552 -0.08709 -0.94399 1.17244 -3.02059 3.08252 -0.00072 0.00189 -3.08134 -3.07061 -0.14088 0.00468 2.93442 0.01755 -3.13014 -3.12542 0.01008 -0.00763 3.07044 3.13273 -0.07239 -0.00943 -2.92377 3.12667 0.21234 -0.22292 -2.36758 1.90404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.007071 0.001864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669965e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 414 A 414 720 440 97 96 2598.9969410305 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0312891172 0.000000 3.608189 0.000000 4.053899 1.092761 0.000000 3.949225 1.092257 1.869803 0.000000 3.207555 1.335492 2.117602 2.118562 0.000000 3.253509 2.125312 3.099210 2.477723 1.092844 0.000000 1.427321 3.774230 4.282423 3.725073 3.764371 3.715893 0.000000 1.425026 3.511603 3.589913 4.153310 3.197366 3.657313 2.536614 0.000000 2.305878 3.586323 3.846931 3.446871 4.007822 4.228940 1.295416 2.822876 0.000000 2.299906 3.365883 3.131071 3.939106 3.541535 4.219128 2.812597 1.295391 2.469112 0.000000 2.740957 3.328609 3.161977 3.499869 3.914934 4.491549 2.446400 2.450514 1.472067 1.472157 0.000000 3.973535 3.797860 3.369559 3.863692 4.670661 5.355477 3.562316 3.562834 2.382839 2.382230 1.235873 0.000000 3.493099 2.484415 2.735641 3.480144 1.483196 2.177900 4.481002 3.016372 4.791826 3.543886 4.413323 5.198861 0.000000 3.658047 3.586536 3.937601 4.490529 2.385417 2.619424 4.848062 3.303060 5.416868 4.163895 5.188775 6.111255 1.220219 0.000000 4.242836 2.766760 2.478728 3.857701 2.347416 3.299994 5.177432 3.379804 5.203218 3.520290 4.456528 4.996009 1.316840 2.226180 0.000000 5.019887 4.176367 3.793610 5.268624 3.667506 4.508656 6.139230 3.943833 6.216223 4.164366 5.350751 5.874621 2.339524 2.638374 1.422984 0.000000 4.575724 4.585463 4.282979 5.654021 3.972647 4.714192 5.816876 3.424334 5.998697 3.820817 5.175312 5.828142 2.604873 2.586906 2.073164 1.096983 0.000000 5.736100 4.766704 4.515778 5.839679 4.084388 4.781418 6.900324 4.800143 7.091492 5.166864 6.334688 6.895973 2.699717 2.701403 2.078104 1.099047 1.796404 0.000000 5.684990 4.575084 3.945756 5.643199 4.355585 5.307897 6.699258 4.484080 6.580970 4.409413 5.520651 5.829832 3.213226 3.697927 2.017287 1.094249 1.796789 1.804294 0.000000 1.583482 4.435002 5.086272 4.770264 3.613940 3.248733 2.521710 2.616420 3.699801 3.763438 4.313366 5.540064 3.757126 3.449690 4.813331 5.468994 4.969150 5.936513 6.336592 0.000000 3.754743 6.226104 7.042369 6.403180 5.261170 4.529247 4.279980 4.834661 5.567096 5.993041 6.434031 7.649649 5.440457 4.827371 6.652734 7.229515 6.731248 7.455548 8.208748 2.234820 0.000000 3.778509 5.877657 6.632128 6.255993 4.731607 4.078830 4.668101 4.540137 5.876646 5.784258 6.477068 7.687693 4.608877 3.788398 5.818435 6.248167 5.763632 6.344716 7.281692 2.226041 1.363936 0.000000 4.713620 7.157920 8.018837 7.237737 6.226606 5.417602 5.051181 5.860886 6.342672 6.986497 7.329273 8.530732 6.481535 5.859187 7.713489 8.300697 7.803612 8.493037 9.288035 3.262114 1.085184 2.231732 0.000000 4.754821 6.525435 7.267928 6.965349 5.284583 4.623559 5.710820 5.362955 6.890153 6.621450 7.408500 8.602270 4.993786 4.006513 6.185493 6.475634 6.022626 6.391935 7.549553 3.251795 2.228658 1.085318 2.783163 0.000000 2.582817 5.408504 6.167292 5.532346 4.647245 4.060019 2.948421 3.825194 4.242457 4.872573 5.174150 6.382862 4.981505 4.628094 6.099880 6.791217 6.291354 7.207022 7.673451 1.342027 1.374203 2.187013 2.165435 3.255876 0.000000 2.783090 5.662243 6.413439 5.626025 5.109497 4.549472 2.656988 4.143506 3.913660 5.007263 5.046958 6.202683 5.628138 5.436048 6.683864 7.461681 6.976905 7.966723 8.273476 2.059932 2.155306 3.178733 2.594937 4.228457 1.016535 0.000000 2.649814 4.774722 5.422199 5.278815 3.664715 3.245362 3.772800 3.219707 4.865265 4.469061 5.268811 6.465027 3.436802 2.730093 4.582671 5.045673 4.546714 5.289385 6.037508 1.337139 2.197795 1.373506 3.266401 2.160573 2.140316 3.105560 0.000000 2.916607 4.386892 4.929304 5.066176 3.187390 2.973231 4.179086 3.060050 5.091942 4.262263 5.230034 6.357631 2.617689 1.746301 3.723767 4.089428 3.643859 4.265916 5.118033 2.074854 3.198711 2.163881 4.246432 2.590846 3.120562 4.036936 1.038000 0.000000 3.727323 4.429073 4.707144 3.934171 5.081527 5.202734 2.431290 4.348965 1.527192 3.868350 2.559270 2.861112 6.085007 6.782928 6.474843 7.581012 7.451975 8.450012 7.877018 4.937881 6.513024 7.019956 7.132069 8.053938 5.194706 4.636231 6.155483 6.464995 0.000000 3.726487 4.120233 3.507554 4.851878 4.371332 5.245160 4.336212 2.435580 3.860264 1.527459 2.550302 2.847547 4.006499 4.659890 3.475703 3.727504 3.408910 4.819980 3.623638 5.050349 7.267263 6.883112 8.295363 7.602208 6.242012 6.455715 5.524515 5.109568 5.103859 0.000000 4.581036 5.458413 5.532592 5.042824 6.182745 6.415535 3.389487 4.989178 2.373093 4.306486 2.948780 2.884718 7.051662 7.762619 7.283589 8.277284 8.087542 9.227475 8.450334 5.890691 7.507059 8.042235 8.106591 9.095390 6.148832 5.531850 7.141508 7.443772 1.331089 5.310981 0.000000 4.061912 5.167434 5.656613 4.569884 5.622568 5.485488 2.634923 5.019334 2.360787 4.826723 3.698931 4.170353 6.702655 7.252288 7.298367 8.425362 8.248431 9.217241 8.844662 4.924657 6.086900 6.819210 6.529617 7.868274 4.830069 4.091637 6.188134 6.681104 1.331676 6.192693 2.147763 0.000000 4.452949 4.014593 4.270855 3.297117 4.920767 5.095119 3.290437 4.956917 2.355146 4.362402 3.000358 2.970165 6.093163 6.951504 6.397366 7.628489 7.691554 8.455278 7.856767 5.637772 7.216040 7.615810 7.854928 8.588874 5.981386 5.519559 6.727467 6.911930 1.338005 5.456792 2.161485 2.151004 0.000000 4.541509 5.214325 4.558307 5.803237 5.602135 6.440639 4.920444 3.387876 4.260270 2.367017 2.923620 2.874774 5.330245 5.955075 4.782547 4.939759 4.564662 6.032275 4.689363 5.945890 8.135617 7.882291 9.115555 8.655381 7.023654 7.100582 6.560835 6.254877 5.289621 1.330807 5.157619 6.431772 5.743789 0.000000 4.500224 3.705563 2.822966 4.473607 4.192291 5.210004 5.007977 3.305084 4.394012 2.369029 3.011990 2.953984 3.889762 4.780953 3.042693 3.423052 3.507273 4.493501 3.063430 5.798156 8.008521 7.540293 9.054490 8.196119 7.026742 7.268532 6.170257 5.622722 5.477490 1.338620 5.755657 6.653953 5.505785 2.159572 0.000000 4.068116 4.788633 4.252801 5.670237 4.703670 5.537325 5.012507 2.646143 4.826518 2.364913 3.696376 4.161557 3.924313 4.291974 3.356716 3.113724 2.512605 4.145797 3.070183 5.088335 7.192425 6.623837 8.242889 7.211376 6.343779 6.723193 5.289204 4.754490 6.200134 1.334418 6.469352 7.174698 6.631305 2.146101 2.150551 0.000000 C12H10BF6N4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.95481919999986 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.199,1.112,-.6881;.1664,-.5982,2.4888;-.0122,-1.6535,2.2684;-.6266,-.0447,2.9966;1.2985,.0024,2.1133;1.4782,1.0636,2.303;-1.1,1.5775,-.3232;.5427,-.2389,-.984;-1.982,.6568,-.094;-.3997,-1.1062,-.79;-1.7279,-.7856,-.2418;-2.5575,-1.6503,.0603;2.3809,-.6829,1.3659;3.3032,-.0957,.8241;2.2601,-1.9939,1.3384;3.1985,-2.7177,.5508;3.206,-2.3303,-.4755;4.2045,-2.6371,.9861;2.8555,-3.7568,.5593;1.298,2.2517,-.7153;2.1606,4.3124,-.7782;3.1776,3.4328,-.5493;2.163,5.3926,-.8814;4.2391,3.6026,-.4003;1.0176,3.555,-.8695;.0595,3.8763,-.9793;2.6193,2.1781,-.5233;3.068,1.3004,-.1983;-3.365,1.073,.4025;-.1336,-2.5751,-1.1137;-4.339,.5795,-.3587;-3.4942,2.3984,.4096;-3.5584,.6463,1.6557;-1.0546,-3.0706,-1.9368;-.1243,-3.3242,-.0044;1.0522,-2.7334,-1.7049; 0.2231094 0.1988254 0.1311532 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 437 437 437 437 437 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1530.33305659774 -1530.33305660 1 0.7742 1.518588295161e+03 -8.796919626316e+03 3.149032622644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572466170 LenY= 1572272129 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7742 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10897 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 2.11D+02 5.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 3.76D+01 9.95D-01. 108 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 1.42D+00 1.92D-01. 108 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 3.61D-02 3.06D-02. 108 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 6.19D-04 2.72D-03. 108 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 9.20D-06 4.01D-04. 108 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 1.03D-07 3.28D-05. 90 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 9.65D-10 2.83D-06. 29 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 8.38D-12 2.05D-07. 3 vectors produced by pass 9 Test12= 6.13D-14 1.00D-09 XBig12= 6.58D-14 2.08D-08. 2 vectors produced by pass 10 Test12= 6.13D-14 1.00D-09 XBig12= 6.80D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 880 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.05 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0609 34.3920 40.0471 43.9323 50.8312 58.8420 74.5707 81.6078 87.2468 96.0527 108.1892 116.9161 124.2562 147.5935 157.2197 177.1613 193.3817 203.9441 211.4325 244.8038 254.3279 273.0737 285.1234 302.1902 308.2642 333.1660 353.7805 375.1071 419.5648 437.7624 505.3251 519.6019 527.7657 557.3435 559.2787 562.5681 633.8932 640.8799 651.1878 653.4172 687.9621 696.9696 704.2288 747.0415 756.8951 774.6784 781.9409 814.1057 839.8885 843.2082 854.2329 871.5878 902.3200 914.6387 948.9326 984.8671 1003.3741 1027.3660 1036.6305 1094.6018 1104.0671 1118.0264 1135.3856 1169.3434 1181.7668 1182.5406 1196.8730 1219.7905 1225.4275 1234.8143 1257.0896 1268.0424 1300.2887 1303.3232 1321.1029 1370.4323 1375.3993 1390.6279 1429.5478 1455.4022 1469.3824 1472.4358 1488.9288 1496.0311 1522.4176 1554.0285 1563.0143 1624.5284 1669.8393 1690.2669 1712.9189 1814.9351 3077.6525 3175.8521 3187.6627 3215.7919 3224.8827 3273.2694 3286.4513 3308.0179 3326.9005 3644.4028 8.4741 8.1159 6.1128 7.9620 8.1686 12.0693 11.0313 4.8121 5.0925 5.6955 2.8731 2.7462 2.9633 4.0090 8.9183 3.4290 8.8707 10.8648 2.7675 3.3589 6.2278 9.1813 12.6213 12.5589 12.0200 16.3774 4.0109 15.1372 13.3315 10.3467 2.0009 15.1916 16.4746 16.5027 16.2372 2.9103 9.3194 3.4382 3.3039 13.1567 13.5632 11.7211 13.5590 1.3764 1.5208 2.2639 12.5650 12.7906 15.1775 4.4714 11.8764 1.4010 1.6213 2.8914 4.4110 2.6412 1.6280 1.2296 1.2319 2.6195 1.5018 2.7710 3.4112 6.6964 2.5812 1.3968 2.5009 1.6176 9.3032 12.6480 12.0606 12.3314 1.3447 5.0140 3.4025 2.0255 9.4787 2.1352 1.3249 9.6966 1.0553 1.0464 2.3148 1.7563 6.3323 10.6305 4.9874 11.3827 3.6307 8.6928 5.2669 9.2446 1.0323 1.0615 1.1076 1.0966 1.1090 1.0949 1.1189 1.0939 1.1124 1.0839 0.0013 0.0057 0.0058 0.0091 0.0124 0.0246 0.0361 0.0189 0.0228 0.0310 0.0198 0.0221 0.0270 0.0515 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Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C12H10BF6N4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.95481919999986 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.4632,-1.221,.5553;-.5672,.5194,-2.4328;-.9574,1.4866,-2.1065;-1.2778,-.2032,-2.8402;.7269,.2176,-2.2994;1.1251,-.7559,-2.5961;-.7249,-1.9923,.3799;.511,.1633,.8902;-1.8332,-1.3217,.3725;-.6353,.7658,.9234;-1.9201,.1325,.5838;-2.978,.7647,.4915;1.7241,1.1343,-1.6952;2.8453,.7867,-1.3621;1.2907,2.3692,-1.5489;2.1487,3.285,-.8781;2.438,2.8815,.1001;3.047,3.4779,-1.4812;1.5644,4.2013,-.7504;1.7954,-2.0414,.3112;3.1361,-3.8134,.0726;3.8457,-2.6962,-.2571;3.4236,-4.8596,.0922;4.8709,-2.5838,-.5949;1.8779,-3.3771,.4116;1.065,-3.9363,.6565;3,-1.6262,-.0941;3.1516,-.6533,-.4229;-3.1373,-2.063,.0857;-.6854,2.2433,1.3076;-4.0478,-1.8586,1.0349;-2.9347,-3.3764,.0004;-3.6545,-1.6623,-1.0814;-1.5346,2.4613,2.3088;-1.063,3.0031,.2721;.5118,2.6821,1.7011; chk=9_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9_adduct_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1086 A 946 A 946 1496 1086 97 96 2598.9969410305 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0312891172 0.000000 3.608189 0.000000 4.053899 1.092761 0.000000 3.949225 1.092257 1.869803 0.000000 3.207555 1.335492 2.117602 2.118562 0.000000 3.253509 2.125312 3.099210 2.477723 1.092844 0.000000 1.427321 3.774230 4.282423 3.725073 3.764371 3.715893 0.000000 1.425026 3.511603 3.589913 4.153310 3.197366 3.657313 2.536614 0.000000 2.305878 3.586323 3.846931 3.446871 4.007822 4.228940 1.295416 2.822876 0.000000 2.299906 3.365883 3.131071 3.939106 3.541535 4.219128 2.812597 1.295391 2.469112 0.000000 2.740957 3.328609 3.161977 3.499869 3.914934 4.491549 2.446400 2.450514 1.472067 1.472157 0.000000 3.973535 3.797860 3.369559 3.863692 4.670661 5.355477 3.562316 3.562834 2.382839 2.382230 1.235873 0.000000 3.493099 2.484415 2.735641 3.480144 1.483196 2.177900 4.481002 3.016372 4.791826 3.543886 4.413323 5.198861 0.000000 3.658047 3.586536 3.937601 4.490529 2.385417 2.619424 4.848062 3.303060 5.416868 4.163895 5.188775 6.111255 1.220219 0.000000 4.242836 2.766760 2.478728 3.857701 2.347416 3.299994 5.177432 3.379804 5.203218 3.520290 4.456528 4.996009 1.316840 2.226180 0.000000 5.019887 4.176367 3.793610 5.268624 3.667506 4.508656 6.139230 3.943833 6.216223 4.164366 5.350751 5.874621 2.339524 2.638374 1.422984 0.000000 4.575724 4.585463 4.282979 5.654021 3.972647 4.714192 5.816876 3.424334 5.998697 3.820817 5.175312 5.828142 2.604873 2.586906 2.073164 1.096983 0.000000 5.736100 4.766704 4.515778 5.839679 4.084388 4.781418 6.900324 4.800143 7.091492 5.166864 6.334688 6.895973 2.699717 2.701403 2.078104 1.099047 1.796404 0.000000 5.684990 4.575084 3.945756 5.643199 4.355585 5.307897 6.699258 4.484080 6.580970 4.409413 5.520651 5.829832 3.213226 3.697927 2.017287 1.094249 1.796789 1.804294 0.000000 1.583482 4.435002 5.086272 4.770264 3.613940 3.248733 2.521710 2.616420 3.699801 3.763438 4.313366 5.540064 3.757126 3.449690 4.813331 5.468994 4.969150 5.936513 6.336592 0.000000 3.754743 6.226104 7.042369 6.403180 5.261170 4.529247 4.279980 4.834661 5.567096 5.993041 6.434031 7.649649 5.440457 4.827371 6.652734 7.229515 6.731248 7.455548 8.208748 2.234820 0.000000 3.778509 5.877657 6.632128 6.255993 4.731607 4.078830 4.668101 4.540137 5.876646 5.784258 6.477068 7.687693 4.608877 3.788398 5.818435 6.248167 5.763632 6.344716 7.281692 2.226041 1.363936 0.000000 4.713620 7.157920 8.018837 7.237737 6.226606 5.417602 5.051181 5.860886 6.342672 6.986497 7.329273 8.530732 6.481535 5.859187 7.713489 8.300697 7.803612 8.493037 9.288035 3.262114 1.085184 2.231732 0.000000 4.754821 6.525435 7.267928 6.965349 5.284583 4.623559 5.710820 5.362955 6.890153 6.621450 7.408500 8.602270 4.993786 4.006513 6.185493 6.475634 6.022626 6.391935 7.549553 3.251795 2.228658 1.085318 2.783163 0.000000 2.582817 5.408504 6.167292 5.532346 4.647245 4.060019 2.948421 3.825194 4.242457 4.872573 5.174150 6.382862 4.981505 4.628094 6.099880 6.791217 6.291354 7.207022 7.673451 1.342027 1.374203 2.187013 2.165435 3.255876 0.000000 2.783090 5.662243 6.413439 5.626025 5.109497 4.549472 2.656988 4.143506 3.913660 5.007263 5.046958 6.202683 5.628138 5.436048 6.683864 7.461681 6.976905 7.966723 8.273476 2.059932 2.155306 3.178733 2.594937 4.228457 1.016535 0.000000 2.649814 4.774722 5.422199 5.278815 3.664715 3.245362 3.772800 3.219707 4.865265 4.469061 5.268811 6.465027 3.436802 2.730093 4.582671 5.045673 4.546714 5.289385 6.037508 1.337139 2.197795 1.373506 3.266401 2.160573 2.140316 3.105560 0.000000 2.916607 4.386892 4.929304 5.066176 3.187390 2.973231 4.179086 3.060050 5.091942 4.262263 5.230034 6.357631 2.617689 1.746301 3.723767 4.089428 3.643859 4.265916 5.118033 2.074854 3.198711 2.163881 4.246432 2.590846 3.120562 4.036936 1.038000 0.000000 3.727323 4.429073 4.707144 3.934171 5.081527 5.202734 2.431290 4.348965 1.527192 3.868350 2.559270 2.861112 6.085007 6.782928 6.474843 7.581012 7.451975 8.450012 7.877018 4.937881 6.513024 7.019956 7.132069 8.053938 5.194706 4.636231 6.155483 6.464995 0.000000 3.726487 4.120233 3.507554 4.851878 4.371332 5.245160 4.336212 2.435580 3.860264 1.527459 2.550302 2.847547 4.006499 4.659890 3.475703 3.727504 3.408910 4.819980 3.623638 5.050349 7.267263 6.883112 8.295363 7.602208 6.242012 6.455715 5.524515 5.109568 5.103859 0.000000 4.581036 5.458413 5.532592 5.042824 6.182745 6.415535 3.389487 4.989178 2.373093 4.306486 2.948780 2.884718 7.051662 7.762619 7.283589 8.277284 8.087542 9.227475 8.450334 5.890691 7.507059 8.042235 8.106591 9.095390 6.148832 5.531850 7.141508 7.443772 1.331089 5.310981 0.000000 4.061912 5.167434 5.656613 4.569884 5.622568 5.485488 2.634923 5.019334 2.360787 4.826723 3.698931 4.170353 6.702655 7.252288 7.298367 8.425362 8.248431 9.217241 8.844662 4.924657 6.086900 6.819210 6.529617 7.868274 4.830069 4.091637 6.188134 6.681104 1.331676 6.192693 2.147763 0.000000 4.452949 4.014593 4.270855 3.297117 4.920767 5.095119 3.290437 4.956917 2.355146 4.362402 3.000358 2.970165 6.093163 6.951504 6.397366 7.628489 7.691554 8.455278 7.856767 5.637772 7.216040 7.615810 7.854928 8.588874 5.981386 5.519559 6.727467 6.911930 1.338005 5.456792 2.161485 2.151004 0.000000 4.541509 5.214325 4.558307 5.803237 5.602135 6.440639 4.920444 3.387876 4.260270 2.367017 2.923620 2.874774 5.330245 5.955075 4.782547 4.939759 4.564662 6.032275 4.689363 5.945890 8.135617 7.882291 9.115555 8.655381 7.023654 7.100582 6.560835 6.254877 5.289621 1.330807 5.157619 6.431772 5.743789 0.000000 4.500224 3.705563 2.822966 4.473607 4.192291 5.210004 5.007977 3.305084 4.394012 2.369029 3.011990 2.953984 3.889762 4.780953 3.042693 3.423052 3.507273 4.493501 3.063430 5.798156 8.008521 7.540293 9.054490 8.196119 7.026742 7.268532 6.170257 5.622722 5.477490 1.338620 5.755657 6.653953 5.505785 2.159572 0.000000 4.068116 4.788633 4.252801 5.670237 4.703670 5.537325 5.012507 2.646143 4.826518 2.364913 3.696376 4.161557 3.924313 4.291974 3.356716 3.113724 2.512605 4.145797 3.070183 5.088335 7.192425 6.623837 8.242889 7.211376 6.343779 6.723193 5.289204 4.754490 6.200134 1.334418 6.469352 7.174698 6.631305 2.146101 2.150551 0.000000 C12H10BF6N4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.95481919999986 AuxInfo=1/0/N:21,22,11,9,10,20,29,30,1,31,32,33,34,35,36,25,27,7,8,12;2,16,5,13,14,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3O1OCHHHC3C3C3HHNHNHCCFFFFFF/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s5;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s22;s20s21;s25;s20s22;s27;s9;s10;s29;s29;s29;s30;s30;s30;/rC:.199,1.112,-.6881;.1664,-.5982,2.4888;-.0122,-1.6535,2.2684;-.6266,-.0447,2.9966;1.2985,.0024,2.1133;1.4782,1.0636,2.303;-1.1,1.5775,-.3232;.5427,-.2389,-.984;-1.982,.6568,-.094;-.3997,-1.1062,-.79;-1.7279,-.7856,-.2418;-2.5575,-1.6503,.0603;2.3809,-.6829,1.3659;3.3032,-.0957,.8241;2.2601,-1.9939,1.3384;3.1985,-2.7177,.5508;3.206,-2.3303,-.4755;4.2045,-2.6371,.9861;2.8555,-3.7568,.5593;1.298,2.2517,-.7153;2.1606,4.3124,-.7782;3.1776,3.4328,-.5493;2.163,5.3926,-.8814;4.2391,3.6026,-.4003;1.0176,3.555,-.8695;.0595,3.8763,-.9793;2.6193,2.1781,-.5233;3.068,1.3004,-.1983;-3.365,1.073,.4025;-.1336,-2.5751,-1.1137;-4.339,.5795,-.3587;-3.4942,2.3984,.4096;-3.5584,.6463,1.6557;-1.0546,-3.0706,-1.9368;-.1243,-3.3242,-.0044;1.0522,-2.7334,-1.7049; 0.2231094 0.1988254 0.1311532 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1070 1070 1070 1070 1070 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1531.31704686375 -1531.50480905412 -0.187762190377 -1532.08233208865 -0.577523034526 -1532.08349546862 -0.001163379973 -1532.08353505884 -0.000039590221 -1532.08355918898 -0.000024130139 -1532.08356081469 -0.000001625711 -1532.08356155123 -0.000000736541 -1532.08356182124 -0.000000270003 -1532.08356195944 -0.000000138207 -1532.08356197945 -0.000000020007 -1532.08356198666 -0.000000007214 -1532.08356198866 -0.000000001995 -1532.08356198918 -0.000000000523 -1532.08356198933 -0.000000000148 -1532.08356199 15 0.7727 1.525868331899e+03 -8.807040938500e+03 3.150123392699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570482258 LenY= 1569301776 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B C H H C H N N C C C O C O O C H H H C C C H H N H N H C C F F F F F F 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.00903 0.00117 -0.00012 -0.00015 0.00095 0.00020 -0.01246 -0.01208 0.00919 0.00897 -0.02709 0.04126 0.00010 0.00011 -0.00015 0.00002 -0.00001 -0.00002 -0.00000 -0.01454 -0.00072 -0.00095 -0.00017 -0.00015 0.00839 -0.00055 0.00440 -0.00042 -0.00933 -0.00946 0.00273 -0.00063 0.00453 0.00286 0.00437 -0.00064 12.94549 1.31511 -0.53330 -0.67477 1.06304 0.90311 -4.02444 -3.90340 10.32946 10.08362 -30.45314 -25.00950 0.11803 -0.06537 0.08943 0.01860 -0.05109 -0.06917 -0.00376 -16.35129 -0.80485 -1.07139 -0.77134 -0.64845 2.71023 -2.47511 1.42062 -1.88606 -10.49380 -10.62935 11.46603 -2.64076 19.07726 12.03821 18.40348 -2.70296 4.61927 0.46926 -0.19030 -0.24077 0.37932 0.32225 -1.43602 -1.39283 3.68581 3.59809 -10.86644 -8.92401 0.04212 -0.02332 0.03191 0.00664 -0.01823 -0.02468 -0.00134 -5.83455 -0.28719 -0.38230 -0.27523 -0.23138 0.96708 -0.88318 0.50691 -0.67299 -3.74445 -3.79282 4.09136 -0.94229 6.80724 4.29553 6.56682 -0.96449 4.31815 0.43867 -0.17789 -0.22508 0.35459 0.30125 -1.34241 -1.30203 3.44554 3.36353 -10.15807 -8.34227 0.03937 -0.02180 0.02983 0.00620 -0.01704 -0.02307 -0.00126 -5.45420 -0.26847 -0.35738 -0.25729 -0.21630 0.90404 -0.82561 0.47387 -0.62912 -3.50035 -3.54557 3.82466 -0.88086 6.36349 4.01552 6.13874 -0.90161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.071605 -0.005164 -0.001524 -0.001511 0.002043 -0.000117 0.015323 0.028150 -0.082135 -0.080672 0.008267 -0.401996 0.001727 0.001524 0.001540 0.001037 0.001363 0.000705 0.000628 0.015138 -0.006281 -0.004461 -0.001173 0.001660 -0.040164 0.001773 -0.026011 0.001632 -0.000254 -0.000013 0.030240 -0.003587 0.025141 -0.013319 -0.020188 0.002183 -0.075870 -0.005994 -0.001351 -0.002188 -0.000302 -0.001663 0.017116 0.008432 -0.124057 -0.118465 0.011700 -0.747575 -0.000762 -0.006440 0.000799 -0.000124 -0.000213 -0.000175 0.000142 0.013855 -0.004883 -0.005516 0.001923 -0.000960 -0.030922 0.001201 -0.036309 0.000944 0.000857 -0.000316 -0.014375 0.001775 -0.020999 0.030271 0.042752 -0.003313 0.147475 0.011158 0.002875 0.003699 -0.001741 0.001780 -0.032439 -0.036581 0.206193 0.199138 -0.019967 1.149570 -0.000964 0.004916 -0.002339 -0.000913 -0.001151 -0.000530 -0.000770 -0.028993 0.011164 0.009976 -0.000750 -0.000700 0.071086 -0.002974 0.062319 -0.002576 -0.000604 0.000329 -0.015865 0.001811 -0.004142 -0.016951 -0.022563 0.001130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.004377 -0.001999 -0.000306 -0.000271 0.001481 0.000786 0.008425 0.003928 -0.008700 -0.021127 0.020657 -0.028491 -0.000546 0.000606 -0.000860 -0.000996 -0.001098 -0.000589 -0.001023 0.002654 0.001354 0.000943 0.000493 0.000840 0.000473 -0.001498 -0.001415 -0.001579 -0.003431 -0.003223 0.009836 -0.000832 0.004648 0.016585 0.003376 -0.001904 0.044881 0.008054 0.003336 0.001194 0.001036 0.002394 0.001607 0.004400 0.117619 0.121349 -0.012004 0.812574 0.001425 0.008742 -0.000567 0.000408 -0.000071 0.000337 0.000292 0.008125 0.001725 -0.003173 0.000086 0.000402 -0.007271 -0.000209 -0.031157 0.000443 0.000145 -0.000827 -0.011556 0.000972 -0.030040 0.000077 -0.000227 0.000381 -0.035457 -0.006219 -0.001593 0.000509 0.001023 0.000367 0.015805 0.010612 -0.011241 -0.043907 -0.005127 -0.058631 -0.000769 0.001346 -0.000338 -0.000266 0.000026 -0.000190 -0.000264 -0.000133 0.003153 0.000358 -0.000290 0.000043 0.026812 -0.000025 0.011763 -0.000934 0.001129 0.001854 -0.003941 0.001021 -0.001241 0.005713 -0.008468 -0.000848 -0.6177 0.7504 0.2353 0.7633 0.6441 -0.0506 0.1895 -0.1484 0.9706 -0.0834 -0.0783 0.1617 -14.277 -13.401 27.679 -5.094 -4.782 9.876 -4.762 -4.47 9.233 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7.00142 7.06685 7.07330 7.08153 7.08682 7.08715 7.10221 7.11271 7.16355 7.16529 7.16891 7.17299 7.18137 7.20907 7.21539 7.22983 7.24125 7.24697 7.35883 7.46506 7.47094 7.48071 7.48463 7.52364 7.52577 7.54849 7.58842 7.61614 7.62502 7.70035 7.70317 7.72852 7.73640 8.38848 8.39503 8.41652 8.41879 8.42695 8.43676 8.56205 8.56975 8.59797 8.60065 8.67812 8.69057 8.79749 8.80023 8.87949 8.88618 8.89491 8.90181 8.99620 9.00534 9.05222 9.06228 9.09909 9.10945 9.11324 9.13393 9.21051 9.22887 9.26363 9.28929 16.11591 22.96834 22.98152 23.01622 23.11020 23.13403 23.21324 23.41338 23.46355 23.52882 23.61542 23.68391 23.80980 32.51135 32.78161 33.00258 33.01315 44.13585 44.19502 44.44178 57.25583 57.32979 57.40909 57.46982 57.55573 57.63057 2-A. 8.2875 7.5352 0.3144 11.2054 -148.8093 -118.3671 -143.0462 6.9582 0.6173 -9.3055 -12.0685 18.3738 -6.3053 6.9582 0.6173 -9.3055 58.9431 102.4409 4.1563 81.7330 13.7959 -13.5615 -26.1669 -7.2531 -23.6988 -7.3642 -4474.9806 -3334.8837 -1200.7613 17.0124 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1532.083562 S2=0.772702 S2-1=0. S2A=0.750308 RMSD=7.666e-09 Dipole=3.8123936,-2.0254815,-0.8934527 Quadrupole=-4.5639125,10.0111744,-5.4472619,-11.1227719,0.9256201,-4.4099679 PG=C01 [X(C12H10B1F6N4O3)] 0 0.4631963129 -1.2209814147 0.5552647015 0 -0.5672272344 0.5193703891 -2.4327832123 0 -0.9574154076 1.486554373 -2.1065411523 0 -1.2778112235 -0.2031841545 -2.8402268087 0 0.7268763147 0.2176207471 -2.2994343091 0 1.1251058533 -0.7558935129 -2.596067219 0 -0.72489664 -1.9923074076 0.3799423353 0 0.5109852515 0.163306243 0.8901723231 0 -1.8332146068 -1.3217270418 0.3724523023 0 -0.635266613 0.7658353764 0.9233745992 0 -1.9201048348 0.132498058 0.5837855724 0 -2.9780269993 0.7646928923 0.4915292646 0 1.7240836283 1.134311749 -1.6951788662 0 2.8453002053 0.7866861024 -1.3620658362 0 1.2907285001 2.3691727103 -1.5489312858 0 2.1487067705 3.2849939351 -0.8780895883 0 2.4379849559 2.8814925556 0.1001111638 0 3.0470367174 3.4779122697 -1.4811563388 0 1.5644380628 4.201346786 -0.7503889421 0 1.7953988949 -2.0414091344 0.3112374859 0 3.1361109136 -3.8133982221 0.0725654464 0 3.8456534534 -2.6961709257 -0.2570938719 0 3.4236135735 -4.8596208952 0.0921848473 0 4.8709303795 -2.5838334744 -0.594883694 0 1.8778793405 -3.3771318197 0.4116223553 0 1.0650470738 -3.9363315117 0.6564550475 0 3.0000460526 -1.6261634262 -0.0941470614 0 3.1516208175 -0.6533246739 -0.4228629171 0 -3.1372815337 -2.0630117108 0.0857106122 0 -0.6853860403 2.2433347919 1.307578976 0 -4.0478151227 -1.8586447374 1.0348996231 0 -2.9346546205 -3.3764155032 0.0004273269 0 -3.65448851 -1.6622710575 -1.0814063646 0 -1.5346065828 2.4613219561 2.3087555969 0 -1.0629551971 3.0030829538 0.2721430736 0 0.5118012348 2.6821205849 1.7011271544