Gaussian 16 GINC-CIBELES2-316 APULGAR Optimization flupyrsulfuron_methyl_Na CONF4 gas EM64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 119 119 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H14F3N5O7S)] C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 451.2500095999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7952,.8517,1.2613;1.1463,-1.3714,-2.1565;1.3195,-2.9265,-.6805;.4526,-3.3628,-2.6044;-2.9348,1.6786,.9647;-1.4197,.5014,2.6121;-4.2048,-.6124,1.9917;-5.5108,-1.0448,.218;-1.1954,1.8113,-1.5094;5.5642,1.6902,-1.4364;3.441,.7371,2.5821;-.8176,-1.053,-.2705;-.4167,1.5153,.6184;1.0287,1.9392,-1.154;3.2923,1.8175,-1.2956;2.2199,1.3402,.7507;-1.9424,-.6684,.276;-3.1589,-1.3115,.0576;-.8204,-2.0803,-1.1001;-3.1577,-2.3607,-.8478;-1.9731,-2.7616,-1.4447;-4.4368,-.9591,.7414;.5391,-2.4394,-1.6445;-.2799,1.7538,-.7332;2.226,1.6833,-.5272;4.4604,1.576,-.7203;3.3987,1.0943,1.3127;4.589,1.2007,.6126;-5.2908,-.0823,2.7449;5.4491,2.0503,-2.8041;2.221,.6105,3.3;-4.0872,-2.8638,-1.0784;-1.962,-3.5771,-2.1524;1.1103,2.1481,-2.1378;5.5469,1.0028,1.068;-4.877,.1749,3.7148;-5.6917,.8119,2.2691;-6.0864,-.8174,2.8631;4.8655,1.3208,-3.3662;6.4659,2.0741,-3.1869;4.9908,3.0318,-2.9277;1.6753,1.5538,3.3467;1.5707,-.1527,2.8709;2.5029,.3133,4.3061;.4552,1.3236,1.128; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3281635/Gau-10560.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3281635/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization flupyrsulfuron_methyl_Na CONF4 gas 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 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4389 1.4452 1.6595 1.8174 1.3309 1.3325 1.3347 1.3181 1.4239 1.1977 1.2017 1.3207 1.4189 1.3194 1.4212 1.3084 1.3205 1.3793 1.0279 1.3871 1.3754 1.0091 1.3211 1.3243 1.3232 1.3289 1.3932 1.3858 1.4916 1.3826 1.5078 1.3857 1.0818 1.0799 1.3906 1.385 1.079 1.0854 1.0894 1.0897 1.0904 1.0867 1.0903 1.0908 1.0907 1.0863 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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.5283 110.3779 107.7444 104.0752 108.9702 101.0574 117.7367 118.4766 118.8536 119.2932 122.0808 115.9739 115.7158 131.1564 113.5633 114.3567 116.1517 116.8979 113.742 122.8061 123.3328 116.8178 124.5513 118.6248 122.7986 114.2194 122.981 120.0752 119.384 120.5402 117.5699 121.7962 120.6339 126.2347 110.2541 123.4383 107.7253 107.9427 111.0411 107.7819 110.7263 111.4677 124.4529 121.0908 114.4548 114.7493 118.9709 126.2793 119.0691 117.7597 123.171 119.0431 118.6593 122.2976 115.199 122.4204 122.3802 105.6716 110.8069 111.2881 109.6381 109.9546 109.4192 111.7509 105.6185 111.8293 109.5048 108.5914 109.4896 111.9664 112.0524 105.6293 108.8886 109.0724 109.1278 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|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -59.1141 149.839 167.6894 16.6425 54.7055 -96.3414 137.3266 -38.8225 -87.6823 96.1686 21.5379 -154.6112 -10.8221 172.2158 -177.4907 -58.8041 63.1869 -0.8872 178.949 -60.4712 -179.4703 61.5063 0.8232 -179.2255 -61.3445 61.3402 -179.9456 -174.3778 1.7481 1.3465 -179.0121 18.1403 -162.3092 169.2562 -11.1932 -166.3704 14.0624 1.8109 -177.7564 171.3415 -8.9078 3.2342 -177.015 -179.9202 0.3503 179.8605 0.0336 179.5915 -0.6893 -179.3993 0.6513 172.0436 -8.8718 -3.7367 175.3479 2.707 -177.5839 -176.4341 3.275 -36.6228 146.3135 142.4464 -34.6173 -2.2014 177.7473 178.1885 -1.8628 -51.4137 68.2125 -171.8089 128.2269 -112.1469 7.8317 0.037 -179.9124 -179.6687 0.3819 -179.8697 -0.0944 -0.0407 179.7346 179.733 -0.0424 -0.3173 179.9073 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|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 805 A 774 A 1242 805 3646.9960013121 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 774 RedAO= T EigKep= 1.27D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.19D-07 NBFU= 772 Berny optimization. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00333 0.00553 0.00767 0.01203 0.01381 0.01440 0.01531 0.01639 0.01738 0.01872 0.01992 0.02075 0.02088 0.02249 0.02276 0.02289 0.02323 0.02324 0.02476 0.02568 0.02651 0.02677 0.02710 0.02733 0.02777 0.02872 0.03392 0.03754 0.05110 0.05753 0.06139 0.10207 0.10242 0.10380 0.10678 0.10746 0.10756 0.10775 0.10820 0.11316 0.12245 0.13761 0.14020 0.14483 0.15648 0.15834 0.15941 0.15990 0.16000 0.16002 0.16005 0.16016 0.16031 0.16035 0.16180 0.16356 0.18706 0.22012 0.22580 0.22805 0.23258 0.23582 0.24159 0.24555 0.24765 0.24825 0.24962 0.24990 0.24990 0.24997 0.25000 0.25004 0.25036 0.25063 0.25083 0.25255 0.25366 0.26342 0.28905 0.31424 0.31983 0.33188 0.34213 0.34732 0.34773 0.34782 0.34851 0.34890 0.35189 0.35223 0.35316 0.35414 0.35776 0.36017 0.36127 0.38716 0.39189 0.42270 0.42682 0.43180 0.44495 0.45307 0.45659 0.46129 0.46699 0.46905 0.47701 0.48351 0.48675 0.50049 0.56424 0.56930 0.57602 0.58194 0.58972 0.59639 0.60691 0.61395 0.61888 0.62417 0.63127 0.67090 0.71834 0.95681 0.99811 1.01283 1.03904 1.07405 -5.56355417e-09 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.73961 2.75631 3.18679 3.49735 2.54931 2.54567 2.55103 2.52025 2.73030 2.27715 2.28589 2.52796 2.71903 2.52139 2.72688 2.48829 2.51342 2.63970 1.95349 2.64166 2.63122 1.91105 2.51574 2.52481 2.51824 2.53122 2.64698 2.63392 2.83507 2.62542 2.86759 2.63091 2.04725 2.04310 2.63633 2.62687 2.03858 2.05365 2.06084 2.06013 2.06243 2.05606 2.06239 2.06254 2.06120 2.05508 2.12950 1.92921 1.89526 1.81110 1.89570 1.76855 2.03589 2.06284 2.06513 2.06990 2.11805 1.95904 1.97280 2.27176 1.96662 1.99003 2.01709 2.03490 1.96731 2.15419 2.16027 2.03730 2.17488 2.07097 2.15045 1.99441 2.13815 2.09474 2.07389 2.11456 2.05161 2.10983 2.12175 2.20033 1.92844 2.15356 1.87278 1.87741 1.94167 1.87915 1.94288 1.94651 2.17797 2.11391 1.99121 2.00333 2.06852 2.21131 2.07977 2.05017 2.15322 2.07831 2.07102 2.13385 2.01528 2.13368 2.13420 1.83625 1.90070 1.92645 1.93130 1.94209 1.92491 1.93236 1.83109 1.93354 1.92966 1.90759 1.92889 1.93359 1.94156 1.83081 1.90993 1.92185 1.92510 -1.14190 2.73109 2.83007 0.41988 0.86483 -1.54536 2.50713 -0.57907 -1.42503 1.77196 0.47532 -2.61088 -0.21562 2.96938 3.07603 -1.13630 0.97923 -0.01423 3.11964 -1.05182 -3.13390 1.06751 0.02920 -3.11275 -1.09761 1.03101 3.11228 -3.06001 0.02596 0.02889 -3.13280 0.50021 -2.65591 2.90523 -0.25089 -2.73917 0.41637 0.02589 -3.10176 2.84921 -0.28562 0.08818 -3.04666 -3.10982 0.02437 3.13899 0.00560 3.09027 -0.04367 -3.10856 0.03341 3.01416 -0.11808 -0.06595 3.08499 0.05246 -3.09156 -3.09791 0.04126 -0.74596 2.43766 2.40515 -0.69442 -0.03917 3.10240 3.12415 -0.01746 -1.04154 1.04630 -3.13769 2.08011 -2.11524 -0.01604 -0.00419 3.13742 3.13988 -0.00169 3.13686 -0.01182 -0.01280 3.12170 3.13420 -0.00030 -0.00776 3.14092 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00002 -0.00002 0.00012 0.00013 -0.00012 -0.00011 0.00006 0.00004 0.00005 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00000 0.00011 0.00006 0.00009 0.00004 0.00009 0.00004 -0.00002 -0.00003 -0.00042 -0.00043 -0.00044 0.00010 -0.00005 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 0.00007 0.00007 0.00007 -0.00006 -0.00001 -0.00004 -0.00003 0.00008 0.00012 0.00006 0.00010 -0.00010 -0.00013 0.00012 0.00008 0.00030 0.00017 0.00008 -0.00005 -0.00011 0.00004 -0.00011 0.00006 0.00006 -0.00009 0.00004 0.00005 0.00009 0.00014 0.00004 0.00009 -0.00003 -0.00002 -0.00007 -0.00006 -0.00028 -0.00029 -0.00023 -0.00024 0.00005 0.00005 0.00004 0.00004 0.00006 0.00007 0.00006 0.00007 0.00008 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00008 0.00009 -0.00009 -0.00007 0.00003 0.00002 0.00003 0.00001 2.73963 2.75633 3.18681 3.49732 2.54932 2.54570 2.55105 2.52027 2.73028 2.27715 2.28589 2.52798 2.71901 2.52141 2.72686 2.48829 2.51342 2.63970 1.95347 2.64163 2.63123 1.91105 2.51575 2.52482 2.51824 2.53122 2.64698 2.63392 2.83506 2.62541 2.86757 2.63092 2.04725 2.04310 2.63632 2.62686 2.03858 2.05365 2.06085 2.06012 2.06244 2.05606 2.06239 2.06254 2.06121 2.05508 2.12949 1.92922 1.89528 1.81109 1.89568 1.76857 2.03588 2.06284 2.06512 2.06988 2.11803 1.95903 1.97281 2.27179 1.96665 1.99004 2.01707 2.03488 1.96731 2.15419 2.16027 2.03731 2.17486 2.07098 2.15047 1.99439 2.13814 2.09473 2.07389 2.11456 2.05160 2.10982 2.12176 2.20034 1.92844 2.15355 1.87278 1.87741 1.94167 1.87914 1.94289 1.94651 2.17796 2.11392 1.99121 2.00332 2.06852 2.21133 2.07977 2.05017 2.15322 2.07830 2.07102 2.13387 2.01528 2.13368 2.13421 1.83627 1.90068 1.92647 1.93129 1.94209 1.92491 1.93237 1.83109 1.93354 1.92965 1.90758 1.92889 1.93360 1.94157 1.83081 1.90992 1.92185 1.92510 -1.14195 2.73106 2.83004 0.41986 0.86482 -1.54536 2.50724 -0.57901 -1.42494 1.77200 0.47541 -2.61084 -0.21564 2.96935 3.07561 -1.13673 0.97879 -0.01413 3.11959 -1.05187 -3.13395 1.06746 0.02914 -3.11282 -1.09754 1.03107 3.11235 -3.06007 0.02595 0.02885 -3.13283 0.50030 -2.65579 2.90529 -0.25080 -2.73926 0.41623 0.02601 -3.10168 2.84952 -0.28545 0.08826 -3.04671 -3.10993 0.02440 3.13888 0.00565 3.09033 -0.04376 -3.10851 0.03346 3.01426 -0.11794 -0.06591 3.08508 0.05243 -3.09158 -3.09798 0.04120 -0.74624 2.43737 2.40492 -0.69466 -0.03912 3.10245 3.12419 -0.01742 -1.04148 1.04637 -3.13763 2.08018 -2.11516 -0.01597 -0.00420 3.13741 3.13986 -0.00171 3.13694 -0.01173 -0.01289 3.12163 3.13424 -0.00028 -0.00774 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001280 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.885369e-09 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4497 1.4586 1.6864 1.8507 1.349 1.3471 1.3499 1.3337 1.4448 1.205 1.2096 1.3377 1.4388 1.3343 1.443 1.3167 1.33 1.3969 1.0337 1.3979 1.3924 1.0113 1.3313 1.3361 1.3326 1.3395 1.4007 1.3938 1.5003 1.3893 1.5175 1.3922 1.0834 1.0812 1.3951 1.3901 1.0788 1.0867 1.0906 1.0902 1.0914 1.088 1.0914 1.0914 1.0907 1.0875 -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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.0114 110.5357 108.5905 103.7682 108.6156 101.3307 116.6477 118.1918 118.3231 118.5963 121.3556 112.245 113.0329 130.1621 112.6791 114.0202 115.5708 116.5913 112.7187 123.4257 123.7742 116.7285 124.6113 118.6581 123.2116 114.2711 122.5068 120.0196 118.8251 121.1552 117.5486 120.8843 121.5671 126.0697 110.4914 123.3899 107.3025 107.5677 111.2494 107.6673 111.3189 111.5267 124.7887 121.1183 114.0877 114.7826 118.5176 126.6986 119.162 117.4662 123.3702 119.0785 118.6607 122.2609 115.4672 122.2507 122.2809 105.2096 108.902 110.3777 110.6552 111.2736 110.2894 110.7161 104.9137 110.7836 110.5611 109.2968 110.5172 110.7868 111.243 104.8979 109.431 110.1138 110.3001 -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|-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 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 -65.4262 156.4799 162.1513 24.0574 49.5514 -88.5425 143.6482 -33.178 -81.648 101.5258 27.234 -149.5922 -12.3543 170.1331 176.2434 -65.1053 56.1055 -0.8153 178.7424 -60.2647 -179.5592 61.1636 1.6731 -178.3477 -62.8885 59.0723 178.3208 -175.3258 1.4875 1.6554 -179.4963 28.6601 -152.1726 166.4576 -14.3751 -156.9427 23.8561 1.4832 -177.718 163.2479 -16.3651 5.0522 -174.5607 -178.1798 1.396 179.8508 0.3207 177.0594 -2.5023 -178.1073 1.9142 172.6988 -6.7654 -3.7789 176.757 3.0055 -177.1332 -177.4971 2.3643 -42.7405 139.6675 137.8049 -39.7871 -2.2443 177.7546 179.0008 -1.0003 -59.6759 59.9485 -179.7766 119.1815 -121.1941 -0.9192 -0.2399 179.7612 179.902 -0.0969 179.7291 -0.6771 -0.7334 178.8605 179.5766 -0.0171 -0.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.774038 10.880980 0.000000 3.938096 8.455371 8.436939 8.899313 2.967720 4.336218 2.073074 2.844489 5.806380 11.696722 8.974375 5.762799 5.464388 7.498432 9.554648 7.928448 4.450433 3.977655 6.577023 5.155973 6.378084 2.681781 8.032360 6.123735 8.297174 10.423557 8.974506 10.225749 1.090550 12.131465 7.829927 5.286381 7.308739 8.066795 11.091569 1.790648 0.000000 4.952637 8.902571 8.603055 8.913214 4.342573 5.151967 2.091140 2.610607 6.954430 12.512660 9.663156 6.187978 6.601054 8.581620 10.486207 8.837630 4.921214 4.072243 6.742744 4.948197 6.267169 2.641102 8.232929 7.257469 9.269747 11.265072 9.763651 10.992939 1.090171 12.995349 8.513945 4.805691 7.059700 9.144955 11.787143 1.796993 1.789496 0.000000 8.029175 4.013388 5.392549 5.639817 8.949094 8.598242 10.483237 10.700946 6.325746 2.091028 6.176681 6.451213 6.652057 4.504940 2.657370 4.925416 7.604301 8.630056 6.348693 8.522258 7.441689 10.000846 5.227219 5.799519 3.915295 2.697150 4.930379 4.000310 11.758126 1.091392 7.250115 9.433789 7.599559 4.060969 4.499990 12.118054 11.698158 12.486227 0.000000 9.408033 5.636652 6.672871 7.147254 10.381553 9.819496 11.991680 12.369081 7.872294 2.014914 6.691370 7.977733 7.947115 5.861360 3.730470 5.878854 9.141759 10.245952 7.943623 10.191799 9.095260 11.609881 6.752096 7.229613 5.056552 3.240551 5.565579 4.350442 13.252416 1.088022 7.946737 11.130141 9.250410 5.514694 4.499470 13.527929 13.198654 14.029939 1.791372 0.000000 8.278595 5.240592 6.559592 7.126784 9.113877 8.802443 11.013312 11.388391 6.533758 2.091838 6.198818 7.222515 6.709390 4.523829 2.659154 4.929462 8.244436 9.397793 7.413272 9.522678 8.595894 10.656194 6.485891 5.914151 3.922778 2.704255 4.945558 4.017513 12.181901 1.091371 7.278741 10.484596 8.915993 4.120846 4.524849 12.471444 12.012864 13.007375 1.780298 1.790879 0.000000 4.126165 6.087659 5.491486 7.444234 5.296196 3.301167 6.568223 8.287331 5.740972 6.207113 2.095566 4.878215 3.509420 4.613301 4.965813 2.678904 5.138187 6.442620 5.988172 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4.323365 4.493679 5.919616 3.439403 2.515323 5.229299 6.420015 3.152311 5.744399 3.399971 2.934872 1.033741 2.409829 3.759521 1.793446 3.174931 4.554222 4.161807 5.460697 5.315881 5.402795 4.574960 2.037109 2.435167 4.417317 2.964323 4.170529 6.250750 6.420908 2.916673 6.497411 6.271736 3.409208 5.107966 6.318176 6.187467 7.212621 6.299004 7.458114 6.328790 2.604582 2.522776 3.948045 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.5969,2.2653,-.2471;-1.2878,1.9938,1.8851;-.8424,3.9136,.9593;2.9373,-1.7872,-1.2745;1.8565,-2.2373,.9838;4.673,-.5812,.6084;5.3523,1.0611,-.7931;.6251,-.2832,-2.7555;-5.6949,.1802,-.3507;-2.6288,-2.1721,2.2832;.7619,.8039,.3274;.3822,-1.6774,-.928;-1.4673,-.6654,-1.9549;-3.5855,-.2569,-1.173;-2.0423,-1.4811,.1642;1.9608,.3091,.1002;3.1295,1.0808,.0738;.6395,2.1148,.5159;2.975,2.4578,.2239;1.7116,2.9962,.4521;4.5115,.5281,-.1141;-.7813,2.5768,.7813;-.0793,-.8307,-1.9386;-2.4018,-.817,-.9338;-4.482,-.3602,-.1877;-2.9502,-1.5518,1.1464;-4.2203,-1.0004,1.0239;5.8733,-1.3466,.3613;-5.9724,.8683,-1.5834;-1.2965,-2.7101,2.4165;3.8515,3.0916,.1617;1.5636,4.06,.576;-1.7812,-.0786,-2.7163;-4.952,-1.0577,1.8145;5.8486,-2.1571,1.0848;5.8395,-1.738,-.6561;6.7564,-.722,.4969;-5.2889,1.7083,-1.719;-6.9965,1.2215,-1.4826;-5.8836,.1902,-2.4339;-1.1181,-3.491,1.6751;-.5425,-1.9293,2.3097;-1.2641,-3.1314,3.4186;-.3301,-1.868,-.2034; 0.2387639 0.0983741 0.0858016 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= 782 780 781 781 782 MxSgAt= 45 MxSgA2= 45. 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 NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 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= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 -7.68531784e-01 6.73655791e-01 9.41245296e-01 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 37 38 39 40 41 42 43 44 45 16 9 9 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001246030 -0.002506985 -0.003547999 0.007697267 0.011448640 -0.006210388 0.009999439 -0.005952075 0.011006513 -0.000676122 -0.010246888 -0.010444946 -0.011234125 0.009102672 -0.000521423 0.004467835 -0.001988986 0.015698941 0.006739467 0.000725097 0.009051729 -0.014002308 -0.000161482 -0.006001367 -0.011610768 0.000427548 -0.011759449 0.013411527 -0.001015892 0.000371211 0.008183667 -0.003167474 0.009633687 0.009619840 0.004321736 0.002627117 0.003605721 0.005981430 0.005322274 -0.001712900 0.002730975 -0.005295991 -0.000599358 0.003209668 -0.011887106 -0.009300636 -0.000970189 0.006476696 -0.003121730 -0.002168889 -0.000982480 -0.002801423 -0.000665426 0.001062399 -0.002028873 -0.002268127 -0.001697406 -0.003689846 -0.003616977 -0.002230319 -0.001479667 -0.004751389 -0.004087286 0.006179284 -0.003327909 -0.005421777 -0.009561261 0.002284264 0.002290743 0.005401971 0.001120731 0.002454418 0.000107113 0.000643747 0.000425422 -0.002159190 -0.002139898 0.007857612 0.005017202 0.000971201 -0.005904697 0.004747396 -0.000802625 0.002150086 -0.008339078 0.004320038 0.008248301 0.001489077 0.003120308 -0.012512870 -0.009831790 -0.001765516 0.007977569 -0.001612570 0.000362507 0.000580098 0.001733322 -0.000591033 -0.000957000 -0.000815717 -0.000126619 -0.001679619 -0.000104321 -0.000017533 -0.000091479 0.001586290 0.000084934 0.001012655 0.000809845 0.000430441 -0.002534224 -0.000251919 -0.001867444 -0.001553656 -0.001246425 -0.001506759 0.000798268 0.001792294 -0.000243405 0.000494794 -0.001076486 0.001131384 0.001514512 0.000377559 0.001532920 -0.001179956 0.000108255 -0.000623922 -0.001929503 0.001374436 -0.000383089 0.000999404 0.001561676 -0.001073709 0.000376494 0.015698941 0.005256444 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2078.60642308383 -2078.60642435098 -0.000001267151 -2078.60642432938 0.000000021595 -2078.60642437114 -0.000000041755 -2078.60642437255 -0.000000001411 -2078.60642437290 -0.000000000346 -2078.60642437297 -0.000000000075 -2078.60642437282 0.000000000154 -2078.60642437272 0.000000000099 -2078.60642437 9 2.072242722287e+03 -1.225009217516e+04 4.418969596728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT293040.600S 2022-03-18T17:43:35.000 Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.748175 -0.043026 -0.045623 -0.129471 -0.067953 -0.125962 -0.053220 -0.222979 -0.233191 -0.159619 -0.175611 0.430727 -0.376012 -0.341973 -0.098856 -0.230501 -1.229681 0.440663 -0.702038 -0.065836 -0.197054 -0.053916 0.838905 0.045760 -0.284123 0.346399 0.479273 -0.529603 -0.213312 -0.232566 -0.239434 0.163491 0.160756 0.335775 0.137289 0.166567 0.177426 0.161150 0.161473 0.161857 0.158888 0.169560 0.177385 0.162690 0.427351 -0.00000 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13874 -19.13833 -19.11810 -14.37679 -14.37499 -14.36715 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28859 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0.03442 0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11418 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15793 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23610 0.23829 0.23888 0.24377 0.24519 0.24702 0.25129 0.25324 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28048 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31845 0.32250 0.32551 0.32593 0.33081 0.33259 0.33386 0.33781 0.33982 0.34168 0.34403 0.34738 0.34898 0.35317 0.35416 0.35830 0.36190 0.36539 0.36765 0.37111 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39909 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42813 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46808 0.47287 0.47756 0.48162 0.48396 0.49193 0.49430 0.49554 0.49657 0.50134 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54907 0.55790 0.56207 0.56695 0.57313 0.57525 0.58313 0.58714 0.59871 0.60266 0.60688 0.61297 0.61790 0.62223 0.62718 0.63575 0.64276 0.64497 0.64755 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68295 0.68495 0.69072 0.70121 0.70672 0.71170 0.71371 0.72437 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76293 0.76641 0.77049 0.77500 0.78377 0.78907 0.79506 0.79940 0.80806 0.81937 0.82397 0.83111 0.84847 0.85140 0.85784 0.86623 0.87268 0.88341 0.89425 0.89986 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96062 0.96909 0.97891 0.97956 0.99007 1.00184 1.00411 1.00641 1.01405 1.02005 1.02575 1.03371 1.03563 1.03903 1.04832 1.05499 1.06035 1.06318 1.07425 1.07942 1.08240 1.08684 1.09391 1.10554 1.11048 1.11738 1.12195 1.13847 1.14165 1.15105 1.15648 1.16512 1.16864 1.17541 1.17906 1.19261 1.19335 1.19833 1.20553 1.21977 1.22485 1.23135 1.23893 1.24973 1.25988 1.26313 1.26593 1.27270 1.27860 1.29050 1.29148 1.30036 1.30371 1.30925 1.31621 1.32720 1.33215 1.33573 1.34645 1.35474 1.36483 1.37329 1.37820 1.38966 1.39693 1.40094 1.41267 1.41995 1.42242 1.42865 1.43845 1.44163 1.44692 1.45234 1.46671 1.47568 1.48517 1.48974 1.49400 1.49620 1.50584 1.51332 1.52331 1.52852 1.53027 1.53170 1.54276 1.54860 1.55161 1.56072 1.56473 1.56943 1.57816 1.58634 1.59208 1.59838 1.61148 1.61305 1.62019 1.62985 1.63751 1.64248 1.65085 1.65097 1.66513 1.67201 1.67721 1.68433 1.68863 1.69151 1.69986 1.70392 1.71229 1.71313 1.71817 1.72785 1.73495 1.74539 1.75820 1.76491 1.77878 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83345 1.85124 1.86307 1.87761 1.88775 1.90003 1.91036 1.91869 1.92361 1.93172 1.93264 1.94015 1.95193 1.96801 1.97837 1.98190 1.99389 2.00746 2.01413 2.02108 2.03366 2.03979 2.05033 2.06107 2.06477 2.07174 2.08103 2.09144 2.09782 2.11138 2.11680 2.12138 2.12472 2.13254 2.14945 2.15492 2.17966 2.18730 2.20009 2.21677 2.22999 2.24297 2.26300 2.28958 2.31700 2.34278 2.35844 2.36141 2.37543 2.42263 2.42411 2.42800 2.43187 2.43598 2.44509 2.44985 2.47746 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55096 2.56166 2.56829 2.57647 2.58513 2.60001 2.62148 2.64488 2.65485 2.66474 2.67124 2.67568 2.68725 2.69944 2.70949 2.72234 2.73678 2.74533 2.75073 2.76599 2.77565 2.78156 2.79028 2.79476 2.80509 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87941 2.88962 2.89091 2.90177 2.91215 2.91670 2.91986 2.94824 2.95415 2.96181 2.97497 2.97674 2.98674 2.99587 2.99845 3.01648 3.02149 3.02861 3.04227 3.04692 3.05096 3.05994 3.06870 3.08041 3.09274 3.11266 3.12695 3.14390 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23732 3.25130 3.28633 3.30058 3.34499 3.36529 3.37153 3.37733 3.39909 3.40985 3.42965 3.44841 3.47214 3.49803 3.52059 3.53306 3.55410 3.56950 3.58764 3.59087 3.61222 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73265 3.75123 3.75526 3.76228 3.77230 3.77555 3.78586 3.78726 3.80728 3.84660 3.88188 3.88795 3.89105 3.92188 3.93592 3.95301 3.95720 3.97095 3.97611 3.98689 4.01085 4.02632 4.03584 4.04758 4.07247 4.07341 4.09687 4.11359 4.16092 4.18145 4.19679 4.20932 4.28531 4.35624 4.39905 4.43072 4.55321 4.59754 4.67473 4.69053 4.74385 4.92807 4.93658 4.96071 5.01072 5.01364 5.02978 5.06065 5.07140 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20359 5.21349 5.26928 5.29319 5.33155 5.36230 5.38492 5.39799 5.61886 5.76624 5.83041 5.83548 5.84686 6.30928 6.35734 6.38280 6.39943 6.41074 6.48339 6.50555 6.74445 6.76741 8.21177 17.40902 17.46202 17.56013 23.51084 23.64479 23.73613 23.83163 23.85289 23.88668 23.89772 23.90619 23.91268 23.91817 23.92609 23.95527 24.01496 24.09042 24.09433 35.53485 35.58898 35.65083 35.68420 35.72326 49.86667 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32608 1-A. Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387200 -0.023143 -0.035840 -0.129087 -0.021827 -0.121836 -0.029781 -0.208601 -0.243133 -0.158980 -0.163542 0.420090 -0.258763 -0.270356 -0.054611 -0.173927 -0.845438 0.286693 -0.423959 -0.023101 -0.368724 -0.096953 0.685043 0.072205 -0.366420 0.248273 0.392732 -0.492241 -0.205928 -0.225688 -0.241369 0.166071 0.164656 0.314538 0.139930 0.164578 0.180846 0.162457 0.164923 0.163322 0.161013 0.170553 0.185072 0.162481 0.390572 -0.00000 -7.26632202e-01 9.61249059e-01 9.45436390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8469 2.4433 2.4031 3.8930 -170.2072 -175.6213 -190.9825 2.4438 21.7695 -2.6979 8.7298 3.3157 -12.0455 2.4438 21.7695 -2.6979 -36.1324 53.4226 30.6782 18.8660 0.2855 9.7089 -46.6541 3.6880 14.5397 19.2417 -10261.6141 -3290.2051 -1809.2977 -654.7679 547.4656 40.8869 -10.6160 62.1428 -24.3043 -2327.7888 -2132.1738 -856.8279 -6.7138 37.4381 -39.2524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2078.6064244 3.776E-9 5.355E-6 -3.6229188,-0.4076949,4.0306137,14.5065677,-10.3995098,0.3508246 C01 [X(C15H14F3N5O7S1)] 0.925333 -1.1963869 -0.2413736 0.000012232 0.000001769 -0.000021007 0.000000047 0.000000888 -0.000001963 0.000008587 -0.000006266 0.000010500 0.000000853 -0.000004592 -0.000003841 -0.000011508 0.000007631 0.000000080 0.000004288 -0.000003931 0.000013980 0.000000841 0.000002787 0.000001559 -0.000000275 0.000000666 0.000000356 0.000005870 -0.000000652 0.000003885 0.000008976 -0.000005965 -0.000007201 0.000000290 -0.000005663 0.000012698 0.000007761 -0.000000246 -0.000001598 0.000001902 -0.000002479 0.000004750 -0.000004383 -0.000001345 0.000000038 -0.000002129 0.000003076 -0.000005812 -0.000001985 0.000003548 0.000000626 -0.000012743 -0.000004617 0.000003280 0.000004960 -0.000000684 0.000002433 -0.000000005 -0.000002828 -0.000004712 -0.000000497 -0.000002197 -0.000000109 0.000000105 -0.000001093 0.000000635 0.000004562 -0.000000595 -0.000003825 -0.000015656 0.000012945 -0.000002428 -0.000006663 0.000007008 -0.000000031 -0.000003671 -0.000012943 0.000001670 -0.000002154 0.000012136 0.000018340 0.000005088 0.000004460 -0.000018948 -0.000003387 -0.000002050 -0.000001568 -0.000001081 -0.000002712 0.000004152 0.000000572 0.000000446 -0.000002418 0.000002178 0.000001603 0.000000413 0.000000172 0.000000126 0.000000938 0.000001832 0.000000037 0.000001663 -0.000000565 -0.000000355 0.000000845 -0.000000307 -0.000000160 -0.000001422 -0.000000789 -0.000000907 0.000000671 0.000000697 -0.000000053 0.000001079 0.000000128 0.000001516 -0.000000597 0.000000040 0.000000824 -0.000001027 -0.000000797 0.000000267 -0.000000860 -0.000000783 -0.000000621 -0.000000556 -0.000000171 -0.000000370 -0.000000513 -0.000000116 -0.000000538 0.000000043 -0.000000029 0.000000339 -0.000000547 -0.000002285 0.000001790 -0.000003656 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8154,.9949,1.4189;1.3858,-1.0095,-2.0958;1.724,-2.3628,-.4315;.9402,-3.1299,-2.3125;-3.059,1.7085,1.2046;-1.3478,.6401,2.7541;-4.2248,-.752,1.9787;-5.3578,-1.0366,.0401;-1.3503,2.1108,-1.3877;5.3676,1.2436,-1.6263;3.3135,.4918,2.5073;-.6334,-.8177,-.1169;-.5217,1.8481,.754;.8998,2.1924,-1.0791;3.1327,1.7428,-1.3567;2.104,1.3843,.7603;-1.8223,-.5303,.3706;-2.9823,-1.2569,.073;-.522,-1.8373,-.9637;-2.8545,-2.2898,-.854;-1.6056,-2.5966,-1.3873;-4.3321,-.9894,.6708;.8917,-2.0887,-1.4547;-.4141,2.0474,-.6244;2.0971,1.7531,-.5202;4.2811,1.2881,-.8472;3.2609,.9111,1.2417;4.4134,.8411,.4677;-5.4083,-.2632,2.6478;5.242,1.675,-2.9932;2.1041,.5339,3.2933;-3.7393,-2.8433,-1.1446;-1.4772,-3.3949,-2.1049;.9509,2.3721,-2.0729;5.3455,.4606,.8553;-5.1367,-.2005,3.6982;-5.6543,.7238,2.2546;-6.2416,-.9494,2.495;4.5106,1.064,-3.5252;6.2337,1.5428,-3.4208;4.9407,2.7228,-3.0425;1.7537,1.5609,3.4103;1.3165,-.0687,2.8392;2.3844,.1219,4.2599;.3787,1.6027,1.1987; Gaussian 16 GINC-CIBELES2-316 APULGAR Optimization flupyrsulfuron_methyl_Na CONF4 gas EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8154,.9949,1.4189;1.3858,-1.0095,-2.0958;1.724,-2.3628,-.4315;.9402,-3.1299,-2.3125;-3.059,1.7085,1.2046;-1.3478,.6401,2.7541;-4.2248,-.752,1.9787;-5.3578,-1.0366,.0401;-1.3503,2.1107,-1.3877;5.3676,1.2436,-1.6263;3.3135,.4918,2.5073;-.6334,-.8177,-.1169;-.5217,1.8481,.754;.8998,2.1924,-1.0791;3.1327,1.7428,-1.3567;2.104,1.3843,.7603;-1.8223,-.5303,.3706;-2.9823,-1.2569,.073;-.522,-1.8373,-.9637;-2.8545,-2.2898,-.854;-1.6056,-2.5966,-1.3873;-4.3321,-.9894,.6708;.8917,-2.0887,-1.4547;-.4141,2.0474,-.6244;2.0971,1.7531,-.5202;4.2811,1.2881,-.8472;3.2609,.9111,1.2417;4.4134,.8411,.4677;-5.4083,-.2632,2.6478;5.242,1.675,-2.9932;2.1041,.5339,3.2933;-3.7393,-2.8433,-1.1446;-1.4772,-3.3949,-2.1049;.9509,2.3721,-2.0729;5.3455,.4606,.8553;-5.1367,-.2005,3.6982;-5.6543,.7238,2.2546;-6.2416,-.9494,2.495;4.5106,1.064,-3.5252;6.2337,1.5428,-3.4208;4.9407,2.7228,-3.0425;1.7537,1.5609,3.4103;1.3165,-.0687,2.8392;2.3844,.1219,4.2599;.3787,1.6027,1.1987; Optimization flupyrsulfuron_methyl_Na CONF4 gas 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 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/flupyrsulfuron_methyl_Na/gas/CONF4/opt-b3lyp-pople.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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4497 1.4586 1.6864 1.8507 1.349 1.3471 1.3499 1.3337 1.4448 1.205 1.2096 1.3377 1.4388 1.3343 1.443 1.3167 1.33 1.3969 1.0337 1.3979 1.3924 1.0113 1.3313 1.3361 1.3326 1.3395 1.4007 1.3938 1.5003 1.3893 1.5175 1.3922 1.0834 1.0812 1.3951 1.3901 1.0788 1.0867 1.0906 1.0902 1.0914 1.088 1.0914 1.0914 1.0907 1.0875 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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.0114 110.5357 108.5905 103.7682 108.6156 101.3307 116.6477 118.1918 118.3231 118.5963 121.3556 112.245 113.0329 130.1621 112.6791 114.0202 115.5708 116.5913 112.7187 123.4257 123.7742 116.7285 124.6113 118.6581 123.2116 114.2711 122.5068 120.0196 118.8251 121.1552 117.5486 120.8843 121.5671 126.0697 110.4914 123.3899 107.3025 107.5677 111.2494 107.6673 111.3189 111.5267 124.7887 121.1183 114.0877 114.7826 118.5176 126.6986 119.162 117.4662 123.3702 119.0785 118.6607 122.2609 115.4672 122.2507 122.2809 105.2096 108.902 110.3777 110.6552 111.2736 110.2894 110.7161 104.9137 110.7836 110.5611 109.2968 110.5172 110.7868 111.243 104.8979 109.431 110.1138 110.3001 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|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -65.4262 156.4799 162.1513 24.0574 49.5514 -88.5425 143.6482 -33.178 -81.648 101.5258 27.234 -149.5922 -12.3543 170.1331 176.2434 -65.1053 56.1055 -0.8153 178.7424 -60.2647 -179.5592 61.1636 1.6731 -178.3477 -62.8885 59.0723 178.3208 -175.3258 1.4875 1.6554 -179.4963 28.6601 -152.1726 166.4576 -14.3751 -156.9427 23.8561 1.4832 -177.718 163.2479 -16.3651 5.0522 -174.5607 -178.1798 1.396 179.8508 0.3207 177.0594 -2.5023 -178.1073 1.9142 172.6988 -6.7654 -3.7789 176.757 3.0055 -177.1332 -177.4971 2.3643 -42.7405 139.6675 137.8049 -39.7871 -2.2443 177.7546 179.0008 -1.0003 -59.6759 59.9485 -179.7766 119.1815 -121.1941 -0.9192 -0.2399 179.7612 179.902 -0.0969 179.7291 -0.6771 -0.7334 178.8605 179.5766 -0.0171 -0.4449 179.9615 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|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. 0.00125 0.00163 0.00313 0.00446 0.00477 0.00522 0.00545 0.00666 0.01057 0.01250 0.01278 0.01418 0.01474 0.01531 0.01619 0.01672 0.01897 0.01948 0.01995 0.02068 0.02200 0.02280 0.02361 0.02706 0.02784 0.03153 0.04271 0.04453 0.04690 0.05658 0.05851 0.06654 0.08271 0.08339 0.08358 0.08484 0.08498 0.08567 0.09848 0.09904 0.11210 0.11252 0.11645 0.12046 0.12074 0.12225 0.12703 0.12750 0.12853 0.13058 0.13994 0.15464 0.15688 0.17228 0.17786 0.18266 0.18598 0.18619 0.18653 0.18721 0.18855 0.18929 0.19224 0.19449 0.19956 0.20148 0.21106 0.21472 0.21793 0.22412 0.22785 0.23056 0.23234 0.23645 0.23809 0.24632 0.24757 0.25282 0.25377 0.26958 0.27750 0.29530 0.31740 0.33067 0.33240 0.33480 0.33586 0.33616 0.33720 0.34010 0.34081 0.34177 0.34380 0.34453 0.34905 0.34931 0.35098 0.35489 0.35809 0.36050 0.36447 0.36511 0.36768 0.37091 0.37465 0.38199 0.39182 0.41160 0.42204 0.43397 0.45075 0.45881 0.46537 0.46659 0.47379 0.49578 0.50974 0.51422 0.52035 0.55249 0.55386 0.58396 0.59288 0.60193 0.61257 0.62225 0.84842 0.86732 0.99821 Angle between quadratic step and forces= 78.27 degrees. 1 2 0.00078853 0.00000044 0.00000041 0.00000000 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.73961 2.75631 3.18679 3.49735 2.54931 2.54567 2.55103 2.52025 2.73030 2.27715 2.28589 2.52796 2.71903 2.52139 2.72688 2.48829 2.51342 2.63970 1.95349 2.64166 2.63122 1.91105 2.51574 2.52481 2.51824 2.53122 2.64698 2.63392 2.83507 2.62542 2.86759 2.63091 2.04725 2.04310 2.63633 2.62687 2.03858 2.05365 2.06084 2.06013 2.06243 2.05606 2.06239 2.06254 2.06120 2.05508 2.12950 1.92921 1.89526 1.81110 1.89570 1.76855 2.03589 2.06284 2.06513 2.06990 2.11805 1.95904 1.97280 2.27176 1.96662 1.99003 2.01709 2.03490 1.96731 2.15419 2.16027 2.03730 2.17488 2.07097 2.15045 1.99441 2.13815 2.09474 2.07389 2.11456 2.05161 2.10983 2.12175 2.20033 1.92844 2.15356 1.87278 1.87741 1.94167 1.87915 1.94288 1.94651 2.17797 2.11391 1.99121 2.00333 2.06852 2.21131 2.07977 2.05017 2.15322 2.07831 2.07102 2.13385 2.01528 2.13368 2.13420 1.83625 1.90070 1.92645 1.93130 1.94209 1.92491 1.93236 1.83109 1.93354 1.92966 1.90759 1.92889 1.93359 1.94156 1.83081 1.90993 1.92185 1.92510 -1.14190 2.73109 2.83007 0.41988 0.86483 -1.54536 2.50713 -0.57907 -1.42503 1.77196 0.47532 -2.61088 -0.21562 2.96938 3.07603 -1.13630 0.97923 -0.01423 3.11964 -1.05182 -3.13390 1.06751 0.02920 -3.11275 -1.09761 1.03101 3.11228 -3.06001 0.02596 0.02889 -3.13280 0.50021 -2.65591 2.90523 -0.25089 -2.73917 0.41637 0.02589 -3.10176 2.84921 -0.28562 0.08818 -3.04666 -3.10982 0.02437 3.13899 0.00560 3.09027 -0.04367 -3.10856 0.03341 3.01416 -0.11808 -0.06595 3.08499 0.05246 -3.09156 -3.09791 0.04126 -0.74596 2.43766 2.40515 -0.69442 -0.03917 3.10240 3.12415 -0.01746 -1.04154 1.04630 -3.13769 2.08011 -2.11524 -0.01604 -0.00419 3.13742 3.13988 -0.00169 3.13686 -0.01182 -0.01280 3.12170 3.13420 -0.00030 -0.00776 3.14092 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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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 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00009 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00018 0.00023 0.00019 0.00023 0.00024 0.00028 0.00012 0.00004 0.00008 -0.00000 0.00008 -0.00000 -0.00010 -0.00011 -0.00148 -0.00152 -0.00153 0.00010 -0.00000 -0.00009 -0.00009 -0.00009 -0.00001 -0.00000 0.00005 0.00005 0.00004 -0.00014 -0.00006 -0.00006 0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00018 -0.00020 0.00015 0.00013 0.00041 0.00034 0.00008 0.00001 -0.00005 0.00003 -0.00007 0.00003 0.00002 -0.00006 0.00003 0.00002 0.00020 0.00032 0.00011 0.00023 -0.00005 -0.00002 -0.00016 -0.00014 -0.00050 -0.00050 -0.00037 -0.00038 0.00011 0.00008 -0.00002 -0.00005 0.00073 0.00075 0.00069 0.00085 0.00087 0.00081 -0.00006 -0.00002 -0.00008 -0.00005 0.00005 0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00009 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00018 0.00023 0.00019 0.00023 0.00024 0.00028 0.00012 0.00004 0.00008 -0.00000 0.00008 -0.00000 -0.00010 -0.00011 -0.00148 -0.00152 -0.00153 0.00010 -0.00000 -0.00009 -0.00009 -0.00009 -0.00001 -0.00000 0.00005 0.00005 0.00004 -0.00014 -0.00006 -0.00006 0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00018 -0.00020 0.00015 0.00013 0.00041 0.00034 0.00008 0.00001 -0.00005 0.00003 -0.00007 0.00003 0.00002 -0.00006 0.00003 0.00002 0.00020 0.00032 0.00011 0.00023 -0.00005 -0.00002 -0.00016 -0.00014 -0.00050 -0.00050 -0.00037 -0.00038 0.00011 0.00008 -0.00002 -0.00005 0.00073 0.00075 0.00069 0.00085 0.00087 0.00081 -0.00006 -0.00002 -0.00008 -0.00005 0.00005 0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00003 0.00002 2.73963 2.75634 3.18675 3.49735 2.54929 2.54574 2.55105 2.52027 2.73031 2.27714 2.28587 2.52800 2.71903 2.52143 2.72688 2.48831 2.51342 2.63970 1.95348 2.64165 2.63122 1.91105 2.51575 2.52482 2.51823 2.53122 2.64696 2.63393 2.83507 2.62542 2.86756 2.63091 2.04725 2.04310 2.63632 2.62685 2.03858 2.05365 2.06085 2.06011 2.06243 2.05606 2.06239 2.06254 2.06120 2.05508 2.12949 1.92922 1.89529 1.81110 1.89564 1.76858 2.03592 2.06284 2.06512 2.06988 2.11804 1.95904 1.97278 2.27181 1.96664 1.99005 2.01708 2.03490 1.96729 2.15421 2.16027 2.03731 2.17483 2.07100 2.15046 1.99439 2.13815 2.09473 2.07390 2.11456 2.05161 2.10981 2.12176 2.20036 1.92844 2.15354 1.87279 1.87742 1.94171 1.87912 1.94285 1.94651 2.17799 2.11391 1.99120 2.00333 2.06852 2.21131 2.07977 2.05016 2.15322 2.07830 2.07102 2.13386 2.01528 2.13367 2.13421 1.83629 1.90060 1.92649 1.93129 1.94211 1.92494 1.93236 1.83109 1.93354 1.92965 1.90758 1.92889 1.93361 1.94155 1.83082 1.90992 1.92185 1.92510 -1.14172 2.73132 2.83026 0.42011 0.86507 -1.54508 2.50725 -0.57903 -1.42495 1.77196 0.47540 -2.61088 -0.21572 2.96928 3.07455 -1.13782 0.97770 -0.01413 3.11964 -1.05191 -3.13399 1.06741 0.02919 -3.11276 -1.09756 1.03105 3.11233 -3.06016 0.02590 0.02884 -3.13274 0.50023 -2.65587 2.90522 -0.25089 -2.73934 0.41617 0.02604 -3.10163 2.84962 -0.28528 0.08825 -3.04665 -3.10987 0.02439 3.13891 0.00563 3.09029 -0.04373 -3.10853 0.03343 3.01436 -0.11776 -0.06584 3.08523 0.05241 -3.09158 -3.09807 0.04113 -0.74646 2.43715 2.40478 -0.69480 -0.03905 3.10248 3.12413 -0.01751 -1.04081 1.04704 -3.13700 2.08096 -2.11437 -0.01523 -0.00424 3.13740 3.13980 -0.00174 3.13691 -0.01177 -0.01286 3.12165 3.13423 -0.00028 -0.00774 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003528 0.000789 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.596179e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3680.3307585566 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573267837 0.000000 5.159315 0.000000 5.217854 2.171545 0.000000 6.207351 2.177526 2.177357 0.000000 1.449739 6.167438 6.490813 7.195506 0.000000 1.458579 5.806462 5.348037 6.717043 2.543815 0.000000 3.028185 6.938784 6.617566 7.123682 2.830612 3.288832 0.000000 4.310053 7.073852 7.220358 7.041470 3.765165 5.124252 2.263427 0.000000 3.055896 4.209983 5.511707 5.793673 3.130774 4.395180 5.271692 5.291946 0.000000 7.805830 4.599089 5.264020 6.261016 8.901597 8.040401 10.439939 11.091031 6.777848 0.000000 5.267268 5.211368 4.394569 6.479205 6.617180 4.670163 7.658493 9.144155 6.288383 4.676656 0.000000 2.653544 2.833720 2.836128 3.555772 3.743282 3.298177 4.158622 4.732141 3.271848 6.522183 4.917206 0.000000 1.686376 4.463789 4.917334 6.026688 2.580860 2.478328 4.687573 5.676225 2.311405 6.380784 4.429703 2.806625 0.000000 3.878984 3.394441 4.674279 5.463538 4.595876 4.706860 6.654414 7.130040 2.272700 4.600052 4.645428 3.512444 2.345058 0.000000 5.722552 3.342632 4.438108 5.428077 6.700712 6.179758 8.454700 9.042436 4.498230 2.305751 4.065497 4.719825 4.221449 2.294561 0.000000 3.993430 3.795193 3.950465 5.583466 5.192263 4.055096 6.789845 7.877732 4.132078 4.045569 2.304690 3.620983 2.666312 2.342274 2.380852 0.000000 1.850720 4.074904 4.071583 4.646377 2.690287 2.697410 2.899480 3.586856 3.207799 7.670024 5.655688 1.316745 2.737774 4.114002 5.718666 4.385622 0.000000 2.871098 4.883186 4.860784 4.958399 3.174890 3.668560 2.330292 2.385925 4.017211 8.880377 6.972880 2.397190 4.019825 5.319382 6.959582 5.772248 1.400723 0.000000 3.920556 2.367797 2.367229 2.372422 4.869400 4.543251 4.852465 5.003413 4.056221 6.679662 5.673025 1.330046 4.065960 4.274710 5.131095 4.499613 2.275815 2.732212 0.000000 4.127327 4.600174 4.598546 4.151297 4.501836 4.886002 3.502399 2.938779 4.681073 8.982466 7.555154 2.764779 5.014955 5.851161 7.236139 6.379042 2.379269 1.393812 2.378575 0.000000 4.562550 3.459652 3.471929 2.760772 5.231077 5.262440 4.646765 4.306963 4.714218 7.964259 6.993089 2.392376 5.051179 5.413524 6.425149 5.849835 2.721471 2.413010 1.389312 1.392218 0.000000 3.291032 6.352085 6.306970 6.424908 3.030651 3.987748 1.333660 1.205014 4.768619 10.215064 8.001427 3.785591 4.751626 6.368631 8.203639 6.860506 2.569056 1.500254 4.231725 2.489810 3.775211 0.000000 5.009439 1.349038 1.347113 1.349948 6.090920 5.493203 6.305017 6.511341 4.760967 5.582821 5.312404 2.393946 4.730120 4.297595 4.439881 4.293946 3.622984 4.246615 1.517463 3.799371 2.549275 5.745780 0.000000 2.691952 3.840524 4.905018 5.611508 3.233563 3.777114 5.397625 5.864597 1.209639 5.922645 5.111029 2.917991 1.396867 1.397906 3.634412 2.949211 3.101301 4.242701 3.900987 4.981979 4.854713 5.123579 4.416140 0.000000 4.432052 3.258875 4.133765 5.328643 5.437185 4.881306 7.244755 7.979501 3.572842 3.489844 3.498083 3.771883 2.913864 1.392381 1.331273 1.332595 4.622709 5.933989 4.466190 6.401169 5.777634 7.090480 4.133499 2.530525 0.000000 6.510636 3.901337 4.476672 5.729495 7.633076 6.713620 9.192226 9.954883 5.716778 1.337741 3.580881 5.396222 5.093475 3.507747 1.336071 2.707917 6.483886 7.751139 5.731533 7.982346 7.073527 9.037600 4.822845 4.761377 2.256727 0.000000 5.080138 4.282961 3.985049 5.860733 6.370173 4.858036 7.703550 8.917413 5.442123 3.574112 1.334263 4.472123 3.927297 3.550000 2.731305 1.339462 5.354962 6.711467 5.169868 7.213623 6.549668 7.848071 4.677909 4.275427 2.273312 2.355068 0.000000 6.302970 4.377551 4.278682 5.963399 7.558674 6.201561 8.912919 9.959245 6.186742 2.336100 2.343441 5.344498 5.044919 4.069892 2.404549 2.390441 6.385520 7.697698 5.794907 8.023273 7.175472 8.937400 4.968142 5.094412 2.678292 1.395088 1.390079 0.000000 4.000241 8.319829 8.047449 8.551492 3.389642 4.161194 1.444810 2.720510 6.195863 11.690141 8.755608 5.545409 5.650094 7.727400 9.644171 7.919116 4.256374 3.674595 6.276746 4.784575 6.015617 2.365281 7.736506 6.402258 8.392478 10.416624 8.860699 10.121257 0.000000 8.350814 4.783506 5.936540 6.485019 9.302133 8.804943 10.964931 11.353828 6.798957 1.438847 5.947640 7.000454 6.876832 4.773443 2.670513 4.901026 8.129136 9.253995 7.048260 9.265474 8.228868 10.591843 5.954646 6.143367 4.001478 2.382957 4.737382 3.655113 12.206840 0.000000 4.369086 5.651565 4.733891 6.797300 5.692151 3.495334 6.590632 8.290376 6.027579 5.946141 1.443003 4.577083 3.882002 4.828937 4.913468 2.671971 5.009111 6.280806 5.535377 7.054158 6.743080 7.114999 5.557984 4.896992 4.003710 4.738305 2.385258 3.662148 7.582135 7.118182 0.000000 5.000423 5.525815 5.530559 4.831618 5.167279 5.749191 3.790007 2.699460 5.505383 9.993546 8.614033 3.847886 5.997228 6.847228 8.264526 7.459614 3.364610 2.138323 3.375825 1.083357 2.161612 2.661509 4.702307 5.936932 7.455233 9.026813 8.294166 9.090765 4.881092 10.222337 8.077468 0.000000 5.639322 3.726522 3.756730 2.440746 6.284954 6.317292 5.586639 5.022152 5.553640 8.282278 7.702599 3.362508 6.047743 6.157987 6.943141 6.623867 3.801751 3.402976 2.154333 2.164055 1.081163 4.652034 2.782169 5.739456 6.464419 7.527934 7.224365 7.698182 6.917417 8.464048 7.576398 2.518695 0.000000 4.662870 3.409557 5.070671 5.507255 5.221361 5.619982 7.277632 7.475608 2.415285 4.580378 5.485989 4.063385 3.230271 1.011284 2.381019 3.214423 4.699583 5.765846 4.595517 6.140093 5.629698 6.836562 4.503878 2.016675 2.026763 3.710450 4.296232 4.559385 8.346898 4.443634 5.788398 7.075378 6.257424 0.000000 7.202942 5.152613 4.768984 6.506428 8.503876 6.959701 9.712006 10.838256 7.251789 2.602307 2.618973 6.190809 6.029847 5.148297 3.381342 3.371894 7.252203 8.538992 6.558679 8.816293 7.917911 9.787406 5.627769 6.154716 3.756971 2.171683 2.167447 1.078772 10.926225 4.036894 4.056584 9.871652 8.377188 5.616125 0.000000 4.201790 8.761731 8.294541 9.035456 3.765519 3.994246 2.022955 3.758975 6.748727 11.864902 8.561757 5.934283 5.844968 8.061522 9.884932 7.973128 4.708155 4.347310 6.760758 5.504183 6.638652 3.230353 8.152223 6.785366 8.598820 10.562697 8.819847 10.135390 1.086745 12.490364 7.289197 5.691168 7.567864 8.774038 10.880980 0.000000 3.938096 8.455371 8.436939 8.899313 2.967720 4.336218 2.073074 2.844489 5.806380 11.696722 8.974375 5.762799 5.464388 7.498432 9.554648 7.928448 4.450433 3.977655 6.577023 5.155973 6.378084 2.681781 8.032360 6.123735 8.297174 10.423557 8.974506 10.225749 1.090550 12.131465 7.829927 5.286381 7.308739 8.066795 11.091569 1.790648 0.000000 4.952637 8.902571 8.603055 8.913214 4.342573 5.151967 2.091140 2.610607 6.954430 12.512660 9.663156 6.187978 6.601054 8.581620 10.486207 8.837630 4.921214 4.072243 6.742744 4.948197 6.267169 2.641102 8.232929 7.257469 9.269747 11.265072 9.763651 10.992939 1.090171 12.995349 8.513945 4.805691 7.059700 9.144955 11.787143 1.796993 1.789496 0.000000 8.029175 4.013388 5.392549 5.639817 8.949094 8.598242 10.483237 10.700946 6.325746 2.091028 6.176681 6.451213 6.652057 4.504940 2.657370 4.925416 7.604301 8.630056 6.348693 8.522258 7.441689 10.000846 5.227219 5.799519 3.915295 2.697150 4.930379 4.000310 11.758126 1.091392 7.250115 9.433789 7.599559 4.060969 4.499990 12.118054 11.698158 12.486227 0.000000 9.408033 5.636652 6.672871 7.147254 10.381553 9.819496 11.991680 12.369081 7.872294 2.014914 6.691370 7.977733 7.947115 5.861360 3.730470 5.878854 9.141759 10.245952 7.943623 10.191799 9.095260 11.609881 6.752096 7.229613 5.056552 3.240551 5.565579 4.350442 13.252416 1.088022 7.946737 11.130141 9.250410 5.514694 4.499470 13.527929 13.198654 14.029939 1.791372 0.000000 8.278595 5.240592 6.559592 7.126784 9.113877 8.802443 11.013312 11.388391 6.533758 2.091838 6.198818 7.222515 6.709390 4.523829 2.659154 4.929462 8.244436 9.397793 7.413272 9.522678 8.595894 10.656194 6.485891 5.914151 3.922778 2.704255 4.945558 4.017513 12.181901 1.091371 7.278741 10.484596 8.915993 4.120846 4.524849 12.471444 12.012864 13.007375 1.780298 1.790879 0.000000 4.126165 6.087659 5.491486 7.444234 5.296196 3.301167 6.568223 8.287331 5.740972 6.207113 2.095566 4.878215 3.509420 4.613301 4.965813 2.678904 5.138187 6.442620 5.988172 7.365343 7.182361 7.144718 6.142561 4.605983 3.950216 4.958645 2.719675 4.031262 7.429928 7.292874 1.091448 8.385555 8.088068 5.600782 4.543087 7.117817 7.544212 8.429930 7.479880 8.169127 7.290110 0.000000 3.599633 5.024300 4.015781 6.004373 4.997548 2.758211 5.649137 7.301914 5.452382 6.170429 2.100602 3.619519 3.376500 4.542991 4.917895 2.655796 4.019778 5.248117 4.579217 5.997483 5.726356 6.120154 4.764230 4.412385 3.900510 4.921260 2.700498 4.005342 6.730343 7.243382 1.090740 7.009235 6.581195 5.497274 4.522062 6.511420 7.039984 7.616934 7.210456 8.121773 7.451280 1.781307 0.000000 5.145141 6.532422 5.349768 7.473786 6.440768 4.057716 7.046212 8.893345 7.056899 6.693691 2.017876 5.398724 4.869966 5.915731 5.893555 3.730932 5.766153 6.944993 6.290596 7.708117 7.429749 7.696041 6.306500 5.949446 5.058997 5.571346 3.240476 4.360637 7.967062 7.948953 1.087502 8.689138 8.233560 6.871946 4.524864 7.548930 8.306888 8.869597 8.125060 8.708031 8.162405 1.786133 1.787579 0.000000 2.287439 4.323365 4.493679 5.919616 3.439403 2.515323 5.229299 6.420015 3.152311 5.744399 3.399971 2.934872 1.033741 2.409829 3.759521 1.793446 3.174931 4.554222 4.161807 5.460697 5.315881 5.402795 4.574960 2.037109 2.435167 4.417317 2.964323 4.170529 6.250750 6.420908 2.916673 6.497411 6.271736 3.409208 5.107966 6.318176 6.187467 7.212621 6.299004 7.458114 6.328790 2.604582 2.522776 3.948045 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.5969,2.2653,-.2471;-1.2878,1.9938,1.8851;-.8424,3.9136,.9593;2.9373,-1.7872,-1.2745;1.8565,-2.2373,.9838;4.673,-.5812,.6084;5.3523,1.0611,-.7931;.6251,-.2832,-2.7555;-5.6949,.1802,-.3507;-2.6288,-2.1721,2.2832;.7619,.8039,.3274;.3822,-1.6774,-.928;-1.4673,-.6654,-1.9549;-3.5855,-.2569,-1.173;-2.0423,-1.4811,.1642;1.9608,.3091,.1002;3.1295,1.0808,.0738;.6395,2.1148,.5159;2.975,2.4578,.2239;1.7116,2.9962,.4521;4.5115,.5281,-.1141;-.7813,2.5768,.7813;-.0793,-.8307,-1.9386;-2.4018,-.817,-.9338;-4.482,-.3602,-.1877;-2.9502,-1.5518,1.1464;-4.2203,-1.0004,1.0239;5.8733,-1.3466,.3613;-5.9724,.8683,-1.5834;-1.2965,-2.7101,2.4165;3.8515,3.0916,.1617;1.5636,4.06,.576;-1.7812,-.0786,-2.7163;-4.952,-1.0577,1.8145;5.8486,-2.1571,1.0848;5.8395,-1.738,-.6561;6.7564,-.722,.4969;-5.2889,1.7083,-1.719;-6.9965,1.2215,-1.4826;-5.8836,.1902,-2.4339;-1.1181,-3.491,1.6751;-.5425,-1.9293,2.3097;-1.2641,-3.1314,3.4186;-.3301,-1.868,-.2034; 0.2387639 0.0983741 0.0858016 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 NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 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= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437303 -2078.60642437 1 2.072242722796e+03 -1.225009217446e+04 4.418969595514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.09D+02 5.30D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 1.00D+02 2.04D+00. 135 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 8.78D-01 9.07D-02. 135 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 6.89D-03 6.10D-03. 135 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 2.87D-05 3.95D-04. 131 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 5.58D-08 1.38D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 8.22D-11 7.07D-07. 5 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 1.16D-13 3.00D-08. 2 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.76D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 886 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.947 -22.288 236.042 -9.422 -20.672 209.745 449.253 -28.476 367.098 -37.365 -41.977 353.472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT227128.700S 2022-03-18T20:21:22.000 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13874 -19.13833 -19.11810 -14.37679 -14.37499 -14.36715 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28859 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23586 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11306 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02109 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75684 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68077 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 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Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387200 -0.023143 -0.035840 -0.129087 -0.021827 -0.121836 -0.029781 -0.208601 -0.243133 -0.158980 -0.163542 0.420090 -0.258763 -0.270356 -0.054611 -0.173928 -0.845438 0.286693 -0.423959 -0.023101 -0.368724 -0.096953 0.685043 0.072205 -0.366420 0.248273 0.392732 -0.492241 -0.205928 -0.225688 -0.241369 0.166071 0.164656 0.314538 0.139930 0.164578 0.180846 0.162457 0.164923 0.163322 0.161013 0.170553 0.185072 0.162481 0.390572 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.387200 -0.023143 -0.035840 -0.129087 -0.021827 -0.121836 -0.029781 -0.208601 -0.243133 -0.158980 -0.163542 0.420090 0.131809 0.044182 -0.054611 -0.173928 -0.845438 0.286693 -0.423959 0.142970 -0.204068 -0.096953 0.685043 0.072205 -0.366420 0.248273 0.392732 -0.352311 0.301952 0.263571 0.276737 0.00000 -7.26633253e-01 9.61249038e-01 9.45436902e-01 3.31946710e+02 -2.22875029e+01 2.36042031e+02 -9.42201204e+00 -2.06721305e+01 2.09744836e+02 -2.1003 -1.6203 -0.2895 -0.0012 -0.0007 -0.0005 12.4572 15.6963 20.9463 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4513 15.6939 20.9449 27.8500 49.0330 54.6564 58.2968 68.6898 73.2202 83.9368 92.4092 104.2579 113.1428 124.8907 127.0950 150.6001 156.2378 178.0563 181.0580 202.9325 213.3136 223.8833 228.7231 241.0264 248.6948 256.6210 261.9527 264.3641 274.8341 314.2029 324.7891 339.0971 348.8841 369.5934 383.9029 414.2692 430.0393 441.0891 460.4031 500.5718 519.8995 522.9574 540.0086 567.4721 591.6034 609.7803 630.9086 646.6046 671.5574 676.0911 694.8501 698.7355 708.4123 718.2753 738.0709 754.8935 779.4639 788.6426 798.9306 808.6348 812.3541 829.2420 861.2362 884.4655 912.8997 945.6710 971.2191 990.9460 1007.6867 1010.1977 1025.2541 1074.4392 1080.4006 1108.4905 1115.1441 1118.4590 1133.4188 1150.3317 1158.4730 1166.0288 1172.3314 1172.7696 1183.7881 1189.1941 1217.9701 1221.4211 1222.1409 1247.4918 1294.2208 1308.2690 1322.6428 1326.5496 1354.7783 1376.6297 1394.0256 1410.0142 1444.8957 1467.6941 1481.2567 1483.7862 1486.4188 1488.6779 1491.2155 1492.3719 1495.0460 1497.8475 1511.8830 1532.5204 1547.7947 1601.2881 1606.1224 1628.8511 1641.7493 1788.3277 1792.5503 3042.3952 3046.3807 3054.0427 3115.7958 3124.0487 3135.3199 3150.2091 3156.4083 3168.8179 3195.0970 3196.4603 3220.0999 3241.1856 3609.5306 8.0225 8.9338 5.8795 13.7399 5.8475 4.6443 7.1654 4.3725 3.1009 5.9463 8.0380 3.8789 1.6402 6.8629 3.4671 6.5782 6.7169 4.1871 1.2707 4.3221 1.9173 9.4769 4.6556 6.7225 7.3127 5.7402 8.6711 2.2819 8.4294 5.5773 7.3029 5.4258 9.4260 5.5105 9.2375 8.9805 8.1535 4.9024 9.6245 7.7847 6.9192 10.8805 11.0128 11.3224 10.0660 4.0545 5.8793 1.5597 7.4094 7.6680 3.7649 4.3747 8.9695 8.7755 3.7615 5.7807 4.5607 4.6613 5.2353 4.1813 4.1988 2.4150 4.7023 1.6802 2.8788 3.8509 7.2836 5.3630 1.3938 9.6354 7.4173 2.2201 7.2211 5.9869 3.1842 6.3846 11.1010 4.1797 1.2796 2.0641 1.4031 1.2683 1.9381 1.6462 1.7962 1.9661 1.9676 3.5495 9.3626 3.1178 12.1108 9.6942 7.1436 2.3911 4.0167 2.4459 1.9579 1.2445 1.7881 1.0581 1.0446 1.3493 1.9351 1.2294 1.0694 1.0637 1.3739 2.5934 1.7290 6.5356 8.1881 7.1963 6.6515 8.5800 10.0055 1.0298 1.0306 1.0291 1.1073 1.1072 1.1082 1.1061 1.1059 1.1070 1.0912 1.0806 1.0949 1.0941 1.0767 0.0007 0.0013 0.0015 0.0063 0.0083 0.0082 0.0143 0.0122 0.0098 0.0247 0.0404 0.0248 0.0124 0.0631 0.0330 0.0879 0.0966 0.0782 0.0245 0.1049 0.0514 0.2799 0.1435 0.2301 0.2665 0.2227 0.3506 0.0940 0.3751 0.3244 0.4539 0.3676 0.6760 0.4435 0.8021 0.9081 0.8884 0.5620 1.2020 1.1493 1.1019 1.7532 1.8921 2.1482 2.0757 0.8882 1.3788 0.3842 1.9688 2.0651 1.0710 1.2584 2.6521 2.6675 1.2073 1.9409 1.6326 1.7081 1.9688 1.6109 1.6326 0.9784 2.0550 0.7744 1.4135 2.0291 4.0479 3.1028 0.8339 5.7934 4.5937 1.5100 4.9662 4.3343 2.3330 4.7057 8.4022 3.2587 1.0118 1.6535 1.1361 1.0278 1.6002 1.3716 1.5699 1.7282 1.7315 3.2546 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flupyrsulfuron_methyl_Na CONF4 gas 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 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 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6.328790 2.604582 2.522776 3.948045 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 451.2500095999998 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0.2387639 0.0983741 0.0858016 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 NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 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= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437270 -2078.60642437305 -0.000000000355 -2078.60642437 2 2.072242722483e+03 -1.225009217487e+04 4.418969596240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. Fock matrices will be formed incrementally for 20 cycles. PT2226.600S 2022-03-18T20:22:55.000 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13874 -19.13833 -19.11810 -14.37679 -14.37499 -14.36715 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28859 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23586 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11306 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02109 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75684 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68077 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 -0.49062 -0.48902 -0.48808 -0.48079 -0.47650 -0.46627 -0.46200 -0.45982 -0.45545 -0.45161 -0.45045 -0.44095 -0.43981 -0.43494 -0.43322 -0.42812 -0.41658 -0.38670 -0.38520 -0.38122 -0.37940 -0.37382 -0.36988 -0.35891 -0.35697 -0.34868 -0.34475 -0.33934 -0.33052 -0.32530 -0.31931 -0.31414 -0.30795 -0.30422 -0.30107 -0.29702 -0.29500 -0.25331 -0.10117 -0.09065 -0.04587 -0.03149 -0.01177 -0.00973 -0.00222 0.00427 0.00765 0.00972 0.01519 0.02023 0.02109 0.02515 0.02875 0.03442 0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11418 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15793 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23610 0.23829 0.23888 0.24377 0.24519 0.24702 0.25129 0.25324 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28048 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31845 0.32250 0.32551 0.32593 0.33081 0.33259 0.33386 0.33781 0.33982 0.34168 0.34403 0.34738 0.34898 0.35317 0.35416 0.35830 0.36190 0.36539 0.36765 0.37111 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39909 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42813 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46808 0.47287 0.47756 0.48162 0.48396 0.49193 0.49430 0.49554 0.49657 0.50134 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54907 0.55790 0.56207 0.56695 0.57313 0.57525 0.58313 0.58714 0.59871 0.60266 0.60688 0.61297 0.61790 0.62223 0.62718 0.63575 0.64276 0.64497 0.64755 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68295 0.68495 0.69072 0.70121 0.70672 0.71170 0.71371 0.72437 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76293 0.76641 0.77049 0.77500 0.78377 0.78907 0.79506 0.79940 0.80806 0.81937 0.82397 0.83111 0.84847 0.85140 0.85784 0.86623 0.87268 0.88341 0.89425 0.89986 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96062 0.96909 0.97891 0.97956 0.99007 1.00184 1.00411 1.00641 1.01405 1.02005 1.02575 1.03371 1.03563 1.03903 1.04832 1.05499 1.06035 1.06318 1.07425 1.07942 1.08240 1.08684 1.09391 1.10554 1.11048 1.11738 1.12195 1.13847 1.14165 1.15105 1.15648 1.16512 1.16864 1.17541 1.17906 1.19261 1.19335 1.19833 1.20553 1.21977 1.22485 1.23135 1.23893 1.24973 1.25988 1.26313 1.26593 1.27270 1.27860 1.29050 1.29148 1.30036 1.30371 1.30925 1.31621 1.32720 1.33215 1.33573 1.34645 1.35474 1.36483 1.37329 1.37820 1.38966 1.39693 1.40094 1.41267 1.41995 1.42242 1.42865 1.43845 1.44163 1.44692 1.45234 1.46671 1.47568 1.48517 1.48974 1.49400 1.49620 1.50584 1.51332 1.52331 1.52852 1.53027 1.53170 1.54276 1.54860 1.55161 1.56072 1.56473 1.56943 1.57816 1.58634 1.59208 1.59838 1.61148 1.61305 1.62019 1.62985 1.63751 1.64248 1.65085 1.65097 1.66513 1.67201 1.67721 1.68433 1.68863 1.69151 1.69986 1.70392 1.71229 1.71313 1.71817 1.72785 1.73495 1.74539 1.75820 1.76491 1.77878 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83345 1.85124 1.86307 1.87761 1.88775 1.90003 1.91036 1.91869 1.92361 1.93172 1.93264 1.94015 1.95193 1.96801 1.97837 1.98190 1.99389 2.00746 2.01413 2.02108 2.03366 2.03979 2.05033 2.06107 2.06477 2.07174 2.08103 2.09144 2.09782 2.11138 2.11680 2.12138 2.12472 2.13254 2.14945 2.15492 2.17966 2.18730 2.20009 2.21677 2.22999 2.24297 2.26300 2.28958 2.31700 2.34278 2.35844 2.36141 2.37543 2.42263 2.42411 2.42800 2.43187 2.43598 2.44509 2.44985 2.47746 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55096 2.56166 2.56829 2.57647 2.58513 2.60001 2.62148 2.64488 2.65485 2.66474 2.67124 2.67568 2.68725 2.69944 2.70949 2.72234 2.73678 2.74533 2.75073 2.76599 2.77565 2.78156 2.79028 2.79476 2.80509 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87941 2.88962 2.89091 2.90177 2.91215 2.91670 2.91986 2.94824 2.95415 2.96181 2.97497 2.97674 2.98674 2.99587 2.99845 3.01648 3.02149 3.02861 3.04227 3.04692 3.05096 3.05994 3.06870 3.08041 3.09274 3.11266 3.12695 3.14390 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23732 3.25130 3.28633 3.30058 3.34499 3.36529 3.37153 3.37733 3.39909 3.40985 3.42965 3.44841 3.47214 3.49803 3.52059 3.53306 3.55410 3.56950 3.58764 3.59087 3.61222 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73265 3.75123 3.75526 3.76228 3.77230 3.77555 3.78586 3.78726 3.80728 3.84660 3.88188 3.88795 3.89105 3.92188 3.93592 3.95301 3.95720 3.97095 3.97611 3.98689 4.01085 4.02632 4.03584 4.04758 4.07247 4.07341 4.09687 4.11359 4.16092 4.18145 4.19679 4.20932 4.28531 4.35624 4.39905 4.43072 4.55321 4.59754 4.67473 4.69053 4.74385 4.92807 4.93658 4.96071 5.01072 5.01364 5.02978 5.06065 5.07140 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20359 5.21349 5.26928 5.29319 5.33155 5.36230 5.38492 5.39799 5.61886 5.76624 5.83041 5.83548 5.84686 6.30928 6.35734 6.38280 6.39943 6.41074 6.48339 6.50555 6.74445 6.76741 8.21177 17.40902 17.46202 17.56013 23.51084 23.64479 23.73613 23.83163 23.85289 23.88668 23.89772 23.90619 23.91268 23.91817 23.92609 23.95527 24.01496 24.09042 24.09433 35.53485 35.58898 35.65083 35.68420 35.72326 49.86667 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32608 1-A. Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387200 -0.023143 -0.035840 -0.129087 -0.021827 -0.121836 -0.029781 -0.208601 -0.243133 -0.158980 -0.163542 0.420090 -0.258763 -0.270356 -0.054611 -0.173927 -0.845438 0.286693 -0.423959 -0.023101 -0.368724 -0.096953 0.685043 0.072205 -0.366420 0.248273 0.392732 -0.492241 -0.205928 -0.225688 -0.241369 0.166071 0.164656 0.314538 0.139930 0.164578 0.180846 0.162457 0.164923 0.163322 0.161013 0.170553 0.185072 0.162481 0.390572 -0.00000 -1.8469 2.4433 2.4031 3.8930 -170.2072 -175.6213 -190.9825 2.4438 21.7695 -2.6979 8.7298 3.3157 -12.0455 2.4438 21.7695 -2.6979 -36.1324 53.4226 30.6782 18.8660 0.2855 9.7089 -46.6541 3.6880 14.5397 19.2417 -10261.6141 -3290.2051 -1809.2976 -654.7679 547.4656 40.8869 -10.6160 62.1428 -24.3043 -2327.7889 -2132.1738 -856.8279 -6.7138 37.4381 -39.2524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-316 APULGAR 2022-03-18T00:00:00.000 0 Wavefunction flupyrsulfuron_methyl_Na CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6064244 RMSD=5.141e-09 Dipole=0.9253334,-1.196387,-0.2413735 Quadrupole=-3.6229202,-0.4076954,4.0306156,14.5065684,-10.3995109,0.3508239 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.815446446 0.994884341 1.418870823 0 1.3858237502 -1.0095275604 -2.0957746278 0 1.7240042302 -2.3628485326 -0.4315133511 0 0.9402445658 -3.1299277825 -2.3125225972 0 -3.0590444767 1.708537407 1.2046129992 0 -1.3477565984 0.640090951 2.7541009667 0 -4.2247871161 -0.7519866298 1.9787119051 0 -5.3578248361 -1.0366271928 0.0400760727 0 -1.3503223265 2.110750191 -1.3877292964 0 5.367595011 1.2436261083 -1.62629312 0 3.3135223402 0.491797881 2.5073068989 0 -0.6333561311 -0.8177044875 -0.1168638841 0 -0.5216642436 1.8480603481 0.7539781537 0 0.8998392461 2.1924022722 -1.0790667632 0 3.1327262439 1.742797375 -1.3567037849 0 2.1040042699 1.3843321348 0.7602963093 0 -1.8222994298 -0.5303425912 0.3706343631 0 -2.9823142964 -1.2568557042 0.0730289287 0 -0.5219597735 -1.8372768793 -0.9636726227 0 -2.8545113271 -2.2898164129 -0.8539935951 0 -1.6055909772 -2.5965515529 -1.3872680486 0 -4.3321195816 -0.9894485603 0.6707593486 0 0.8916859898 -2.0887406287 -1.4546576877 0 -0.4140852141 2.0474312068 -0.6243957932 0 2.0971039252 1.7530885765 -0.5202423652 0 4.2810674933 1.288075389 -0.8471691613 0 3.2609106597 0.9111052174 1.2417350632 0 4.4134479068 0.8411123983 0.4677339917 0 -5.408344926 -0.263160022 2.647827813 0 5.2419766017 1.6749923672 -2.9931960395 0 2.1041033792 0.5338681527 3.2933058628 0 -3.7393105249 -2.8433229824 -1.1445522205 0 -1.4771753205 -3.3949250885 -2.1049195057 0 0.9509327203 2.3721037009 -2.0729437556 0 5.3455131372 0.4606131643 0.8553204136 0 -5.1366924943 -0.2005201126 3.6982064859 0 -5.6542922451 0.7238354676 2.254572798 0 -6.2415536798 -0.9493682887 2.4950055545 0 4.5106309604 1.0640370445 -3.5251771451 0 6.2336788595 1.5428134819 -3.4208029866 0 4.9407160864 2.7228009566 -3.0424867488 0 1.7537233985 1.5609021934 3.4103248365 0 1.3164674201 -0.0687112971 2.8391668078 0 2.3843991792 0.1219235398 4.2599473473 0 0.3787255226 1.6027437587 1.1986559383 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 0 0 0 0 451.2500095999998 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.5969,2.2653,-.2471;-1.2878,1.9938,1.8851;-.8424,3.9136,.9593;2.9373,-1.7872,-1.2745;1.8565,-2.2373,.9838;4.673,-.5812,.6084;5.3523,1.0611,-.7931;.6251,-.2832,-2.7555;-5.6949,.1802,-.3507;-2.6288,-2.1721,2.2832;.7619,.8039,.3274;.3822,-1.6774,-.928;-1.4673,-.6654,-1.9549;-3.5855,-.2569,-1.173;-2.0423,-1.4811,.1642;1.9608,.3091,.1002;3.1295,1.0808,.0738;.6395,2.1148,.5159;2.975,2.4578,.2239;1.7116,2.9962,.4521;4.5115,.5281,-.1141;-.7813,2.5768,.7813;-.0793,-.8307,-1.9386;-2.4018,-.817,-.9338;-4.482,-.3602,-.1877;-2.9502,-1.5518,1.1464;-4.2203,-1.0004,1.0239;5.8733,-1.3466,.3613;-5.9724,.8683,-1.5834;-1.2965,-2.7101,2.4165;3.8515,3.0916,.1617;1.5636,4.06,.576;-1.7812,-.0786,-2.7163;-4.952,-1.0577,1.8145;5.8486,-2.1571,1.0848;5.8395,-1.738,-.6561;6.7564,-.722,.4969;-5.2889,1.7083,-1.719;-6.9965,1.2215,-1.4826;-5.8836,.1902,-2.4339;-1.1181,-3.491,1.6751;-.5425,-1.9293,2.3097;-1.2641,-3.1314,3.4186;-.3301,-1.868,-.2034; 0.2387639 0.0983741 0.0858016 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 NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 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= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437270 -2078.60642437 1 2.072242722682e+03 -1.225009217599e+04 4.418969597164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6645 338.34 0.0001 0.000 119 120 0.70546 -2078.47175696 2 Singlet-A 3.9239 315.97 0.0053 0.000 119 121 0.70509 3 Singlet-A 4.4354 279.54 0.0046 0.000 113 120 0.23926 115 120 0.46651 116 120 0.41585 118 120 -0.10975 4 Singlet-A 4.6883 264.46 0.0005 0.000 115 120 0.17801 116 120 -0.12956 117 120 0.33811 118 120 0.56578 5 Singlet-A 4.7567 260.65 0.0014 0.000 112 121 0.12579 113 121 0.22560 115 121 0.30213 116 121 0.45112 117 120 0.21721 118 120 -0.14546 118 121 -0.15827 6 Singlet-A 4.7738 259.72 0.0049 0.000 113 121 0.12415 114 120 -0.17584 115 120 -0.12513 115 121 0.12314 116 120 0.33870 116 121 0.20334 117 120 -0.34024 118 120 0.35980 7 Singlet-A 4.8163 257.43 0.0196 0.000 111 120 -0.15230 112 120 0.26580 113 120 0.25170 114 120 -0.13707 115 120 -0.31654 116 120 0.20811 117 120 0.37170 8 Singlet-A 4.9004 253.01 0.0003 0.000 113 121 0.15622 115 121 0.22425 117 121 0.39392 118 121 0.50049 9 Singlet-A 4.9729 249.32 0.0062 0.000 114 121 -0.24508 115 121 -0.20676 116 121 0.28897 117 121 -0.32927 118 121 0.40743 10 Singlet-A 5.0074 247.60 0.0066 0.000 111 120 0.10451 112 120 -0.31963 113 120 -0.33451 114 120 0.14741 115 120 -0.19346 116 120 0.35814 117 120 0.24995 PT75326.400S 2022-03-18T21:15:16.000 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13874 -19.13833 -19.11810 -14.37679 -14.37499 -14.36715 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28859 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23586 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11306 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02109 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75684 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68077 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 -0.49062 -0.48902 -0.48808 -0.48079 -0.47650 -0.46627 -0.46200 -0.45982 -0.45545 -0.45161 -0.45045 -0.44095 -0.43981 -0.43494 -0.43322 -0.42812 -0.41658 -0.38670 -0.38520 -0.38122 -0.37940 -0.37382 -0.36988 -0.35891 -0.35697 -0.34868 -0.34475 -0.33934 -0.33052 -0.32530 -0.31931 -0.31414 -0.30795 -0.30422 -0.30107 -0.29702 -0.29500 -0.25331 -0.10117 -0.09065 -0.04587 -0.03149 -0.01177 -0.00973 -0.00222 0.00427 0.00765 0.00972 0.01519 0.02023 0.02109 0.02515 0.02875 0.03442 0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11418 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15793 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23610 0.23829 0.23888 0.24377 0.24519 0.24702 0.25129 0.25324 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28048 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31845 0.32250 0.32551 0.32593 0.33081 0.33259 0.33386 0.33781 0.33982 0.34168 0.34403 0.34738 0.34898 0.35317 0.35416 0.35830 0.36190 0.36539 0.36765 0.37111 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39909 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42813 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46808 0.47287 0.47756 0.48162 0.48396 0.49193 0.49430 0.49554 0.49657 0.50134 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54907 0.55790 0.56207 0.56695 0.57313 0.57525 0.58313 0.58714 0.59871 0.60266 0.60688 0.61297 0.61790 0.62223 0.62718 0.63575 0.64276 0.64497 0.64755 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68295 0.68495 0.69072 0.70121 0.70672 0.71170 0.71371 0.72437 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76293 0.76641 0.77049 0.77500 0.78377 0.78907 0.79506 0.79940 0.80806 0.81937 0.82397 0.83111 0.84847 0.85140 0.85784 0.86623 0.87268 0.88341 0.89425 0.89986 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96062 0.96909 0.97891 0.97956 0.99007 1.00184 1.00411 1.00641 1.01405 1.02005 1.02575 1.03371 1.03563 1.03903 1.04832 1.05499 1.06035 1.06318 1.07425 1.07942 1.08240 1.08684 1.09391 1.10554 1.11048 1.11738 1.12195 1.13847 1.14165 1.15105 1.15648 1.16512 1.16864 1.17541 1.17906 1.19261 1.19335 1.19833 1.20553 1.21977 1.22485 1.23135 1.23893 1.24973 1.25988 1.26313 1.26593 1.27270 1.27860 1.29050 1.29148 1.30036 1.30371 1.30925 1.31621 1.32720 1.33215 1.33573 1.34645 1.35474 1.36483 1.37329 1.37820 1.38966 1.39693 1.40094 1.41267 1.41995 1.42242 1.42865 1.43845 1.44163 1.44692 1.45234 1.46671 1.47568 1.48517 1.48974 1.49400 1.49620 1.50584 1.51332 1.52331 1.52852 1.53027 1.53170 1.54276 1.54860 1.55161 1.56072 1.56473 1.56943 1.57816 1.58634 1.59208 1.59838 1.61148 1.61305 1.62019 1.62985 1.63751 1.64248 1.65085 1.65097 1.66513 1.67201 1.67721 1.68433 1.68863 1.69151 1.69986 1.70392 1.71229 1.71313 1.71817 1.72785 1.73495 1.74539 1.75820 1.76491 1.77878 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83345 1.85124 1.86307 1.87761 1.88775 1.90003 1.91036 1.91869 1.92361 1.93172 1.93264 1.94015 1.95193 1.96801 1.97837 1.98190 1.99389 2.00746 2.01413 2.02108 2.03366 2.03979 2.05033 2.06107 2.06477 2.07174 2.08103 2.09144 2.09782 2.11138 2.11680 2.12138 2.12472 2.13254 2.14945 2.15492 2.17966 2.18730 2.20009 2.21677 2.22999 2.24297 2.26300 2.28958 2.31700 2.34278 2.35844 2.36141 2.37543 2.42263 2.42411 2.42800 2.43187 2.43598 2.44509 2.44985 2.47746 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55096 2.56166 2.56829 2.57647 2.58513 2.60001 2.62148 2.64488 2.65485 2.66474 2.67124 2.67568 2.68725 2.69944 2.70949 2.72234 2.73678 2.74533 2.75073 2.76599 2.77565 2.78156 2.79028 2.79476 2.80509 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87941 2.88962 2.89091 2.90177 2.91215 2.91670 2.91986 2.94824 2.95415 2.96181 2.97497 2.97674 2.98674 2.99587 2.99845 3.01648 3.02149 3.02861 3.04227 3.04692 3.05096 3.05994 3.06870 3.08041 3.09274 3.11266 3.12695 3.14390 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23732 3.25130 3.28633 3.30058 3.34499 3.36529 3.37153 3.37733 3.39909 3.40985 3.42965 3.44841 3.47214 3.49803 3.52059 3.53306 3.55410 3.56950 3.58764 3.59087 3.61222 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73265 3.75123 3.75526 3.76228 3.77230 3.77555 3.78586 3.78726 3.80728 3.84660 3.88188 3.88795 3.89105 3.92188 3.93592 3.95301 3.95720 3.97095 3.97611 3.98689 4.01085 4.02632 4.03584 4.04758 4.07247 4.07341 4.09687 4.11359 4.16092 4.18145 4.19679 4.20932 4.28531 4.35624 4.39905 4.43072 4.55321 4.59754 4.67473 4.69053 4.74385 4.92807 4.93658 4.96071 5.01072 5.01364 5.02978 5.06065 5.07140 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20359 5.21349 5.26928 5.29319 5.33155 5.36230 5.38492 5.39799 5.61886 5.76624 5.83041 5.83548 5.84686 6.30928 6.35734 6.38280 6.39943 6.41074 6.48339 6.50555 6.74445 6.76741 8.21177 17.40902 17.46202 17.56013 23.51084 23.64479 23.73613 23.83163 23.85289 23.88668 23.89772 23.90619 23.91268 23.91817 23.92609 23.95527 24.01496 24.09042 24.09433 35.53485 35.58898 35.65083 35.68420 35.72326 49.86667 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32608 1-A. Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387200 -0.023143 -0.035840 -0.129087 -0.021827 -0.121837 -0.029781 -0.208600 -0.243133 -0.158980 -0.163542 0.420090 -0.258763 -0.270356 -0.054612 -0.173927 -0.845438 0.286693 -0.423959 -0.023101 -0.368724 -0.096953 0.685043 0.072205 -0.366420 0.248272 0.392732 -0.492241 -0.205928 -0.225688 -0.241369 0.166071 0.164656 0.314538 0.139930 0.164578 0.180846 0.162457 0.164923 0.163322 0.161013 0.170553 0.185072 0.162481 0.390572 -0.00000 -1.8469 2.4433 2.4031 3.8930 -170.2072 -175.6213 -190.9825 2.4438 21.7694 -2.6979 8.7298 3.3157 -12.0455 2.4438 21.7694 -2.6979 -36.1323 53.4226 30.6782 18.8660 0.2856 9.7089 -46.6541 3.6880 14.5397 19.2417 -10261.6140 -3290.2051 -1809.2977 -654.7679 547.4655 40.8870 -10.6159 62.1428 -24.3043 -2327.7888 -2132.1738 -856.8279 -6.7138 37.4381 -39.2525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-316 APULGAR 2022-03-18T00:00:00.000 0 Electronic spectrum flupyrsulfuron_methyl_Na CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6064244 RMSD=7.687e-09 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.815446446 0.994884341 1.418870823 0 1.3858237502 -1.0095275604 -2.0957746278 0 1.7240042302 -2.3628485326 -0.4315133511 0 0.9402445658 -3.1299277825 -2.3125225972 0 -3.0590444767 1.708537407 1.2046129992 0 -1.3477565984 0.640090951 2.7541009667 0 -4.2247871161 -0.7519866298 1.9787119051 0 -5.3578248361 -1.0366271928 0.0400760727 0 -1.3503223265 2.110750191 -1.3877292964 0 5.367595011 1.2436261083 -1.62629312 0 3.3135223402 0.491797881 2.5073068989 0 -0.6333561311 -0.8177044875 -0.1168638841 0 -0.5216642436 1.8480603481 0.7539781537 0 0.8998392461 2.1924022722 -1.0790667632 0 3.1327262439 1.742797375 -1.3567037849 0 2.1040042699 1.3843321348 0.7602963093 0 -1.8222994298 -0.5303425912 0.3706343631 0 -2.9823142964 -1.2568557042 0.0730289287 0 -0.5219597735 -1.8372768793 -0.9636726227 0 -2.8545113271 -2.2898164129 -0.8539935951 0 -1.6055909772 -2.5965515529 -1.3872680486 0 -4.3321195816 -0.9894485603 0.6707593486 0 0.8916859898 -2.0887406287 -1.4546576877 0 -0.4140852141 2.0474312068 -0.6243957932 0 2.0971039252 1.7530885765 -0.5202423652 0 4.2810674933 1.288075389 -0.8471691613 0 3.2609106597 0.9111052174 1.2417350632 0 4.4134479068 0.8411123983 0.4677339917 0 -5.408344926 -0.263160022 2.647827813 0 5.2419766017 1.6749923672 -2.9931960395 0 2.1041033792 0.5338681527 3.2933058628 0 -3.7393105249 -2.8433229824 -1.1445522205 0 -1.4771753205 -3.3949250885 -2.1049195057 0 0.9509327203 2.3721037009 -2.0729437556 0 5.3455131372 0.4606131643 0.8553204136 0 -5.1366924943 -0.2005201126 3.6982064859 0 -5.6542922451 0.7238354676 2.254572798 0 -6.2415536798 -0.9493682887 2.4950055545 0 4.5106309604 1.0640370445 -3.5251771451 0 6.2336788595 1.5428134819 -3.4208029866 0 4.9407160864 2.7228009566 -3.0424867488 0 1.7537233985 1.5609021934 3.4103248365 0 1.3164674201 -0.0687112971 2.8391668078 0 2.3843991792 0.1219235398 4.2599473473 0 0.3787255226 1.6027437587 1.1986559383 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8154,.9949,1.4189;1.3858,-1.0095,-2.0958;1.724,-2.3628,-.4315;.9402,-3.1299,-2.3125;-3.059,1.7085,1.2046;-1.3478,.6401,2.7541;-4.2248,-.752,1.9787;-5.3578,-1.0366,.0401;-1.3503,2.1107,-1.3877;5.3676,1.2436,-1.6263;3.3135,.4918,2.5073;-.6334,-.8177,-.1169;-.5217,1.8481,.754;.8998,2.1924,-1.0791;3.1327,1.7428,-1.3567;2.104,1.3843,.7603;-1.8223,-.5303,.3706;-2.9823,-1.2569,.073;-.522,-1.8373,-.9637;-2.8545,-2.2898,-.854;-1.6056,-2.5966,-1.3873;-4.3321,-.9894,.6708;.8917,-2.0887,-1.4547;-.4141,2.0474,-.6244;2.0971,1.7531,-.5202;4.2811,1.2881,-.8472;3.2609,.9111,1.2417;4.4134,.8411,.4677;-5.4083,-.2632,2.6478;5.242,1.675,-2.9932;2.1041,.5339,3.2933;-3.7393,-2.8433,-1.1446;-1.4772,-3.3949,-2.1049;.9509,2.3721,-2.0729;5.3455,.4606,.8553;-5.1367,-.2005,3.6982;-5.6543,.7238,2.2546;-6.2416,-.9494,2.495;4.5106,1.064,-3.5252;6.2337,1.5428,-3.4208;4.9407,2.7228,-3.0425;1.7537,1.5609,3.4103;1.3165,-.0687,2.8392;2.3844,.1219,4.2599;.3787,1.6027,1.1987; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flupyrsulfuron_methyl_Na CONF4 gas 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 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1343 A 1343 1966 1529 119 119 3680.3307585566 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573267837 0.000000 5.159315 0.000000 5.217854 2.171545 0.000000 6.207351 2.177526 2.177357 0.000000 1.449739 6.167438 6.490813 7.195506 0.000000 1.458579 5.806462 5.348037 6.717043 2.543815 0.000000 3.028185 6.938784 6.617566 7.123682 2.830612 3.288832 0.000000 4.310053 7.073852 7.220358 7.041470 3.765165 5.124252 2.263427 0.000000 3.055896 4.209983 5.511707 5.793673 3.130774 4.395180 5.271692 5.291946 0.000000 7.805830 4.599089 5.264020 6.261016 8.901597 8.040401 10.439939 11.091031 6.777848 0.000000 5.267268 5.211368 4.394569 6.479205 6.617180 4.670163 7.658493 9.144155 6.288383 4.676656 0.000000 2.653544 2.833720 2.836128 3.555772 3.743282 3.298177 4.158622 4.732141 3.271848 6.522183 4.917206 0.000000 1.686376 4.463789 4.917334 6.026688 2.580860 2.478328 4.687573 5.676225 2.311405 6.380784 4.429703 2.806625 0.000000 3.878984 3.394441 4.674279 5.463538 4.595876 4.706860 6.654414 7.130040 2.272700 4.600052 4.645428 3.512444 2.345058 0.000000 5.722552 3.342632 4.438108 5.428077 6.700712 6.179758 8.454700 9.042436 4.498230 2.305751 4.065497 4.719825 4.221449 2.294561 0.000000 3.993430 3.795193 3.950465 5.583466 5.192263 4.055096 6.789845 7.877732 4.132078 4.045569 2.304690 3.620983 2.666312 2.342274 2.380852 0.000000 1.850720 4.074904 4.071583 4.646377 2.690287 2.697410 2.899480 3.586856 3.207799 7.670024 5.655688 1.316745 2.737774 4.114002 5.718666 4.385622 0.000000 2.871098 4.883186 4.860784 4.958399 3.174890 3.668560 2.330292 2.385925 4.017211 8.880377 6.972880 2.397190 4.019825 5.319382 6.959582 5.772248 1.400723 0.000000 3.920556 2.367797 2.367229 2.372422 4.869400 4.543251 4.852465 5.003413 4.056221 6.679662 5.673025 1.330046 4.065960 4.274710 5.131095 4.499613 2.275815 2.732212 0.000000 4.127327 4.600174 4.598546 4.151297 4.501836 4.886002 3.502399 2.938779 4.681073 8.982466 7.555154 2.764779 5.014955 5.851161 7.236139 6.379042 2.379269 1.393812 2.378575 0.000000 4.562550 3.459652 3.471929 2.760772 5.231077 5.262440 4.646765 4.306963 4.714218 7.964259 6.993089 2.392376 5.051179 5.413524 6.425149 5.849835 2.721471 2.413010 1.389312 1.392218 0.000000 3.291032 6.352085 6.306970 6.424908 3.030651 3.987748 1.333660 1.205014 4.768619 10.215064 8.001427 3.785591 4.751626 6.368631 8.203639 6.860506 2.569056 1.500254 4.231725 2.489810 3.775211 0.000000 5.009439 1.349038 1.347113 1.349948 6.090920 5.493203 6.305017 6.511341 4.760967 5.582821 5.312404 2.393946 4.730120 4.297595 4.439881 4.293946 3.622984 4.246615 1.517463 3.799371 2.549275 5.745780 0.000000 2.691952 3.840524 4.905018 5.611508 3.233563 3.777114 5.397625 5.864597 1.209639 5.922645 5.111029 2.917991 1.396867 1.397906 3.634412 2.949211 3.101301 4.242701 3.900987 4.981979 4.854713 5.123579 4.416140 0.000000 4.432052 3.258875 4.133765 5.328643 5.437185 4.881306 7.244755 7.979501 3.572842 3.489844 3.498083 3.771883 2.913864 1.392381 1.331273 1.332595 4.622709 5.933989 4.466190 6.401169 5.777634 7.090480 4.133499 2.530525 0.000000 6.510636 3.901337 4.476672 5.729495 7.633076 6.713620 9.192226 9.954883 5.716778 1.337741 3.580881 5.396222 5.093475 3.507747 1.336071 2.707917 6.483886 7.751139 5.731533 7.982346 7.073527 9.037600 4.822845 4.761377 2.256727 0.000000 5.080138 4.282961 3.985049 5.860733 6.370173 4.858036 7.703550 8.917413 5.442123 3.574112 1.334263 4.472123 3.927297 3.550000 2.731305 1.339462 5.354962 6.711467 5.169868 7.213623 6.549668 7.848071 4.677909 4.275427 2.273312 2.355068 0.000000 6.302970 4.377551 4.278682 5.963399 7.558674 6.201561 8.912919 9.959245 6.186742 2.336100 2.343441 5.344498 5.044919 4.069892 2.404549 2.390441 6.385520 7.697698 5.794907 8.023273 7.175472 8.937400 4.968142 5.094412 2.678292 1.395088 1.390079 0.000000 4.000241 8.319829 8.047449 8.551492 3.389642 4.161194 1.444810 2.720510 6.195863 11.690141 8.755608 5.545409 5.650094 7.727400 9.644171 7.919116 4.256374 3.674595 6.276746 4.784575 6.015617 2.365281 7.736506 6.402258 8.392478 10.416624 8.860699 10.121257 0.000000 8.350814 4.783506 5.936540 6.485019 9.302133 8.804943 10.964931 11.353828 6.798957 1.438847 5.947640 7.000454 6.876832 4.773443 2.670513 4.901026 8.129136 9.253995 7.048260 9.265474 8.228868 10.591843 5.954646 6.143367 4.001478 2.382957 4.737382 3.655113 12.206840 0.000000 4.369086 5.651565 4.733891 6.797300 5.692151 3.495334 6.590632 8.290376 6.027579 5.946141 1.443003 4.577083 3.882002 4.828937 4.913468 2.671971 5.009111 6.280806 5.535377 7.054158 6.743080 7.114999 5.557984 4.896992 4.003710 4.738305 2.385258 3.662148 7.582135 7.118182 0.000000 5.000423 5.525815 5.530559 4.831618 5.167279 5.749191 3.790007 2.699460 5.505383 9.993546 8.614033 3.847886 5.997228 6.847228 8.264526 7.459614 3.364610 2.138323 3.375825 1.083357 2.161612 2.661509 4.702307 5.936932 7.455233 9.026813 8.294166 9.090765 4.881092 10.222337 8.077468 0.000000 5.639322 3.726522 3.756730 2.440746 6.284954 6.317292 5.586639 5.022152 5.553640 8.282278 7.702599 3.362508 6.047743 6.157987 6.943141 6.623867 3.801751 3.402976 2.154333 2.164055 1.081163 4.652034 2.782169 5.739456 6.464419 7.527934 7.224365 7.698182 6.917417 8.464048 7.576398 2.518695 0.000000 4.662870 3.409557 5.070671 5.507255 5.221361 5.619982 7.277632 7.475608 2.415285 4.580378 5.485989 4.063385 3.230271 1.011284 2.381019 3.214423 4.699583 5.765846 4.595517 6.140093 5.629698 6.836562 4.503878 2.016675 2.026763 3.710450 4.296232 4.559385 8.346898 4.443634 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6.299004 7.458114 6.328790 2.604582 2.522776 3.948045 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.5969,2.2653,-.2471;-1.2878,1.9938,1.8851;-.8424,3.9136,.9593;2.9373,-1.7872,-1.2745;1.8565,-2.2373,.9838;4.673,-.5812,.6084;5.3523,1.0611,-.7931;.6251,-.2832,-2.7555;-5.6949,.1802,-.3507;-2.6288,-2.1721,2.2832;.7619,.8039,.3274;.3822,-1.6774,-.928;-1.4673,-.6654,-1.9549;-3.5855,-.2569,-1.173;-2.0423,-1.4811,.1642;1.9608,.3091,.1002;3.1295,1.0808,.0738;.6395,2.1148,.5159;2.975,2.4578,.2239;1.7116,2.9962,.4521;4.5115,.5281,-.1141;-.7813,2.5768,.7813;-.0793,-.8307,-1.9386;-2.4018,-.817,-.9338;-4.482,-.3602,-.1877;-2.9502,-1.5518,1.1464;-4.2203,-1.0004,1.0239;5.8733,-1.3466,.3613;-5.9724,.8683,-1.5834;-1.2965,-2.7101,2.4165;3.8515,3.0916,.1617;1.5636,4.06,.576;-1.7812,-.0786,-2.7163;-4.952,-1.0577,1.8145;5.8486,-2.1571,1.0848;5.8395,-1.738,-.6561;6.7564,-.722,.4969;-5.2889,1.7083,-1.719;-6.9965,1.2215,-1.4826;-5.8836,.1902,-2.4339;-1.1181,-3.491,1.6751;-.5425,-1.9293,2.3097;-1.2641,-3.1314,3.4186;-.3301,-1.868,-.2034; 0.2387639 0.0983741 0.0858016 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 NBasis= 1343 RedAO= T EigKep= 1.06D-06 NBF= 1343 NBsUse= 1341 1.00D-06 EigRej= 5.79D-07 NBFU= 1341 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= 1486 1486 1486 1486 1486 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.61062253660 -2078.69294571345 -0.082323176851 -2078.77017316839 -0.077227454945 -2078.77711383950 -0.006940671103 -2078.77751545986 -0.000401620363 -2078.77755555979 -0.000040099928 -2078.77756248561 -0.000006925828 -2078.77756313705 -0.000000651434 -2078.77756319189 -0.000000054841 -2078.77756320093 -0.000000009036 -2078.77756320100 -0.000000000075 -2078.77756320139 -0.000000000390 -2078.77756320152 -0.000000000132 -2078.77756320 13 2.071521450707e+03 -1.225072735939e+04 4.420154913706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242006953 LenY= 4239667583 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. Fock matrices will be formed incrementally for 20 cycles. 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1.71841 1.72328 1.72793 1.74216 1.74691 1.75108 1.75782 1.76743 1.76843 1.78086 1.78767 1.79503 1.79711 1.80544 1.81239 1.81702 1.81713 1.82714 1.82936 1.84179 1.84875 1.85072 1.85615 1.86079 1.87263 1.88815 1.88884 1.89896 1.90675 1.91575 1.92196 1.92658 1.93109 1.93226 1.94153 1.94639 1.95267 1.95586 1.96291 1.96831 1.96932 1.97844 1.97967 1.98123 1.98659 1.99544 2.00317 2.01332 2.02012 2.02791 2.03161 2.03242 2.03820 2.04725 2.06182 2.06806 2.07203 2.07744 2.09081 2.09348 2.10272 2.10669 2.11374 2.11503 2.12476 2.13215 2.14202 2.15178 2.15692 2.16233 2.17125 2.17589 2.18509 2.18920 2.19242 2.20063 2.20595 2.21165 2.22310 2.22639 2.23570 2.24429 2.24916 2.25355 2.25539 2.26661 2.27422 2.27826 2.28441 2.29582 2.29933 2.31404 2.32319 2.33057 2.33820 2.36128 2.38222 2.39095 2.40212 2.40564 2.42045 2.42433 2.42765 2.45138 2.45690 2.47878 2.48078 2.49723 2.49772 2.50970 2.51888 2.53054 2.53315 2.54053 2.54718 2.56128 2.57536 2.59658 2.60106 2.61944 2.62180 2.63066 2.63615 2.65411 2.65788 2.67165 2.68211 2.69030 2.70822 2.71343 2.72150 2.73397 2.74224 2.74501 2.75636 2.76388 2.77733 2.78002 2.78945 2.79284 2.80091 2.80840 2.82254 2.82627 2.83498 2.84467 2.85771 2.86495 2.86841 2.87798 2.88377 2.88572 2.89024 2.90263 2.90495 2.90866 2.91558 2.92118 2.92392 2.93009 2.93105 2.94070 2.95018 2.95725 2.96254 2.96683 2.97143 2.98247 2.98381 2.98829 2.99889 3.00326 3.01165 3.01715 3.02138 3.02844 3.03331 3.03666 3.04691 3.05124 3.05926 3.06595 3.06994 3.07549 3.08414 3.08767 3.09374 3.10336 3.11350 3.11782 3.12358 3.13000 3.14458 3.15198 3.16095 3.16800 3.17169 3.18596 3.19446 3.19885 3.20915 3.22106 3.23608 3.24547 3.25463 3.26083 3.26947 3.27084 3.27760 3.29028 3.29220 3.29798 3.30618 3.30965 3.32140 3.32344 3.32483 3.33149 3.33635 3.34291 3.34926 3.36049 3.36403 3.37264 3.37803 3.38725 3.39768 3.40929 3.41186 3.42322 3.42896 3.43701 3.44445 3.45756 3.48248 3.48476 3.49077 3.49451 3.50093 3.50814 3.51383 3.52288 3.53189 3.53602 3.54039 3.54161 3.54417 3.54867 3.55619 3.55944 3.56799 3.57253 3.57735 3.58282 3.59312 3.59626 3.60338 3.60782 3.61890 3.62037 3.62963 3.63734 3.64306 3.64894 3.65364 3.65957 3.66403 3.67527 3.68180 3.68562 3.69120 3.69777 3.70585 3.70761 3.71526 3.72023 3.72528 3.73008 3.75069 3.75270 3.77103 3.77872 3.78038 3.79279 3.80641 3.81154 3.81925 3.82060 3.82766 3.83993 3.84553 3.84833 3.85633 3.86798 3.87529 3.88074 3.90126 3.91534 3.92403 3.92820 3.93936 3.95223 3.95372 3.95712 3.96350 3.96848 3.99433 3.99550 3.99974 4.01518 4.03850 4.04313 4.07259 4.08453 4.09548 4.10427 4.12324 4.13021 4.14979 4.15600 4.16120 4.17721 4.18351 4.19150 4.20368 4.21623 4.21959 4.22496 4.23239 4.24002 4.24621 4.25071 4.25781 4.26032 4.26263 4.27287 4.27634 4.27768 4.28535 4.29855 4.30428 4.31015 4.31794 4.33758 4.34130 4.34858 4.35810 4.35929 4.37474 4.37819 4.38353 4.39515 4.40672 4.40851 4.41650 4.42726 4.42761 4.44210 4.45672 4.46321 4.47042 4.47331 4.47581 4.49426 4.49776 4.50653 4.51346 4.52676 4.53728 4.54750 4.55516 4.56001 4.56330 4.56719 4.57182 4.58204 4.59038 4.60202 4.62590 4.64289 4.65152 4.66849 4.67118 4.68333 4.68872 4.69586 4.70146 4.70912 4.71271 4.72660 4.73209 4.74028 4.74497 4.75005 4.75835 4.76339 4.77763 4.79870 4.81470 4.82472 4.82739 4.85977 4.87861 4.88655 4.90119 4.91916 4.92815 4.95293 4.96016 4.97385 4.98960 4.99811 5.01174 5.01926 5.03307 5.04485 5.05522 5.06393 5.06900 5.07496 5.08507 5.09202 5.10168 5.10754 5.11388 5.11596 5.14330 5.14886 5.16376 5.17501 5.18754 5.19398 5.19967 5.20814 5.21245 5.22706 5.23217 5.23313 5.25067 5.25326 5.26338 5.28008 5.28292 5.28909 5.30814 5.33386 5.35247 5.35821 5.37154 5.38440 5.39056 5.41267 5.42893 5.43175 5.43873 5.44441 5.46837 5.48605 5.51256 5.52731 5.52877 5.54566 5.55714 5.56022 5.58278 5.60860 5.62006 5.63583 5.64793 5.65495 5.66725 5.67221 5.67577 5.67825 5.68652 5.70360 5.72714 5.74934 5.75179 5.76130 5.76735 5.77753 5.79136 5.81564 5.81859 5.83933 5.84900 5.85813 5.87324 5.88376 5.89881 5.91100 5.91648 5.93826 5.94536 5.96036 5.98227 5.98879 6.00446 6.03671 6.07225 6.09619 6.12550 6.13578 6.20463 6.26205 6.30860 6.34432 6.35077 6.36738 6.39365 6.40030 6.41754 6.45696 6.48107 6.49468 6.52183 6.52596 6.53834 6.56315 6.56853 6.57024 6.57805 6.58382 6.58998 6.59185 6.61430 6.63409 6.64249 6.65083 6.65659 6.71650 6.72135 6.73161 6.75659 6.78506 6.82421 6.82653 6.84302 6.87181 6.87536 6.88990 6.89963 6.94891 6.95226 6.97408 7.00538 7.04278 7.05635 7.07650 7.13935 7.14400 7.16880 7.17686 7.19339 7.20620 7.25554 7.26084 7.26355 7.27170 7.27852 7.30897 7.31751 7.32115 7.32321 7.33949 7.34243 7.35737 7.36227 7.37675 7.37832 7.38436 7.39193 7.39922 7.41456 7.42501 7.44969 7.45648 7.47085 7.47724 7.50556 7.51611 7.53418 7.56076 7.56214 7.57386 7.59414 7.64171 7.65810 7.66745 7.67772 7.68547 7.68850 7.69563 7.74968 7.85428 7.87837 7.88624 7.89438 7.92415 7.92940 7.93467 7.94517 7.95051 7.95331 7.96077 8.00194 8.00861 8.03585 8.07760 8.09708 8.10369 8.13826 8.14836 8.15178 8.17560 8.18866 8.24422 8.28359 8.29836 8.35180 8.35591 8.40671 8.47069 8.54119 8.60552 8.61327 8.81070 8.99318 9.09102 9.14254 9.17077 10.33680 10.35277 10.40130 10.45498 10.45765 10.48433 10.56232 10.56647 10.60032 10.66165 10.67280 10.71344 10.72362 10.73431 10.76115 10.94781 10.97921 11.11121 11.16225 11.17276 11.29428 11.45794 11.51814 11.52882 11.70835 14.36189 14.36387 14.38188 14.40279 14.40668 14.41497 14.41667 14.42889 14.43644 14.44842 14.45580 14.46861 14.47496 14.47947 14.48166 14.50538 14.52159 14.52555 14.53590 14.53738 14.55324 14.65728 14.68697 14.70685 14.78236 14.80965 14.88026 14.92491 15.00411 15.02688 15.08024 15.08561 15.10745 15.11339 15.19668 17.95477 18.04382 18.22340 19.27554 19.29872 19.31194 19.33758 19.34902 19.36299 19.37204 19.38311 19.40830 19.44063 19.46577 19.47759 19.62786 19.85540 19.86220 24.24863 24.29310 24.29576 24.29637 24.42314 24.62580 24.91626 25.10847 25.16993 25.18814 25.23137 25.23336 25.37349 25.58784 25.64815 35.94649 36.12846 36.31387 36.34976 36.40881 50.07045 50.20182 50.22022 50.26249 50.27320 50.49023 50.49444 66.98863 67.03242 67.05144 190.20530 1-A. Mulliken charges: 1 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 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.486995 -0.441474 -0.416207 -0.540907 -0.453980 -0.425264 -0.469557 -0.718119 -0.753710 -0.637663 -0.679833 -1.052124 -0.524962 -0.985733 -1.019530 -0.981175 -0.200206 0.734249 0.363633 -0.100712 -0.510979 0.878866 1.964279 1.457159 1.281015 0.907529 0.922533 -0.366357 -0.074340 -0.101846 -0.184868 0.160241 0.154819 0.249800 0.149738 0.156570 0.165900 0.158973 0.171767 0.147293 0.166639 0.178615 0.223466 0.148314 0.411152 -0.00000 -2.0751 2.2116 2.4875 3.9224 -169.4167 -174.6206 -189.3889 2.1734 20.8687 -2.6915 8.3920 3.1882 -11.5801 2.1734 20.8687 -2.6915 -45.2551 51.2783 31.3491 17.8797 -1.6893 11.9684 -44.8896 2.2296 14.6040 18.8978 -10248.2378 -3270.9350 -1799.9378 -640.9473 521.9521 34.1753 -8.4353 54.1730 -22.1336 -2321.2937 -2122.2977 -850.4112 -5.5574 33.6208 -38.6236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-316 APULGAR 2022-03-18T00:00:00.000 0 Single Point flupyrsulfuron_methyl_Na CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.7775632 RMSD=3.214e-09 Dipole=1.0250139,-1.1402092,-0.1751788 Quadrupole=-3.4681791,-0.5057833,3.9739624,13.8432964,-10.0438359,0.3510789 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.815446446 0.994884341 1.418870823 0 1.3858237502 -1.0095275604 -2.0957746278 0 1.7240042302 -2.3628485326 -0.4315133511 0 0.9402445658 -3.1299277825 -2.3125225972 0 -3.0590444767 1.708537407 1.2046129992 0 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