Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization tetraconazole CONF71 water EM64L-G16RevC.01 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq scf=xqc 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616283/Gau-9648.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616283/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF71/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF71 water 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7339 1.728 1.3565 1.3586 1.3512 1.3516 1.4373 1.3339 1.3349 1.4463 1.3324 1.3077 1.3113 1.3451 1.5339 1.5217 1.508 1.0913 1.0887 1.0889 1.0906 1.0918 1.3923 1.3936 1.3877 1.3826 1.0827 1.5273 1.3824 1.0808 1.3849 1.0807 1.0784 1.0905 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.5102 121.9561 109.6647 127.9662 102.3391 101.8915 111.2798 111.268 107.822 109.8567 107.3135 109.1775 111.1721 108.6495 107.1239 110.4 111.7265 107.6174 107.3549 109.0051 111.2053 110.1286 110.9 108.2355 123.2662 119.8512 116.8632 120.9975 116.788 122.2137 122.4107 119.6485 117.9394 105.4177 112.126 108.5204 111.9801 108.1263 110.4458 118.7274 120.4431 120.8293 118.6843 120.3008 121.0143 110.6089 123.0521 126.3251 119.1387 119.7634 121.0976 107.8729 108.746 109.6977 108.6776 109.6853 112.061 115.4874 121.4169 123.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -148.8503 91.8769 -27.3739 -54.8663 63.4014 -176.0328 174.0246 0.8525 -104.3973 133.9185 17.9273 67.4388 -54.2454 -170.2365 -0.9673 -179.6887 -173.6163 7.6623 -0.4984 179.2422 0.6057 179.2755 -0.0527 -179.7885 171.9603 -67.3817 52.3409 49.0883 169.7463 -70.5311 -70.6083 50.0497 169.7723 61.7722 -179.678 -59.8954 -174.549 -55.9993 63.7833 -55.9673 62.5825 -177.6349 -115.265 63.0847 121.0494 -60.6009 3.6231 -178.0271 -0.7054 178.9752 -179.101 0.5797 -179.081 0.4864 -0.6277 178.9397 179.4769 -0.3619 -0.2165 179.9447 0.3088 -179.965 -179.2656 0.4606 -64.5607 178.2558 56.8786 -178.4316 64.3849 -56.9923 58.7247 -58.4588 -179.8359 -179.9103 -0.131 -0.0722 179.7072 179.8645 0.0865 0.1403 -179.6377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2323.8279953573 34 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.51D-07 NBFU= 586 Berny optimization. local minimum Step number 45 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00283 0.00374 0.00411 0.00566 0.00803 0.01348 0.01636 0.01850 0.02167 0.02227 0.02264 0.02288 0.02301 0.02324 0.02385 0.02641 0.02669 0.02785 0.04185 0.04713 0.04898 0.05263 0.05559 0.05575 0.05941 0.06058 0.06403 0.06879 0.07597 0.08535 0.09040 0.09877 0.11483 0.12546 0.13829 0.15631 0.15764 0.15929 0.15994 0.16005 0.16027 0.17330 0.17949 0.18885 0.20561 0.21787 0.22414 0.22833 0.23229 0.23471 0.23883 0.24288 0.24712 0.24999 0.25059 0.25731 0.25791 0.26179 0.28391 0.28753 0.29267 0.30531 0.30937 0.32335 0.32837 0.34070 0.34628 0.34732 0.34769 0.34864 0.35120 0.35790 0.35866 0.35891 0.36151 0.36258 0.36282 0.37506 0.41473 0.42958 0.44362 0.45066 0.47401 0.48015 0.48391 0.49170 0.49430 0.51897 0.53398 0.54253 0.54710 0.57240 0.60561 0.63957 0.67623 -5.66522126e-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 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 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 3.33921 3.33111 2.60506 2.60636 2.57909 2.57972 2.76976 2.52194 2.57376 2.75606 2.53760 2.49803 2.50840 2.57383 2.91513 2.88682 2.86534 2.06149 2.05890 2.05933 2.05786 2.05803 2.64480 2.64829 2.63181 2.62626 2.04697 2.90791 2.62257 2.04318 2.62602 2.04468 2.03839 2.05962 2.03872 2.04844 2.13571 1.91042 2.22979 1.79109 1.78998 1.92481 1.95112 1.87794 1.93762 1.86047 1.90860 1.95503 1.87263 1.88484 1.91553 1.93566 1.89818 1.87111 1.87106 1.90785 1.93805 1.95961 1.91342 2.14749 2.09905 2.03595 2.11291 2.03085 2.13925 2.13641 2.08194 2.06475 1.82864 1.96307 1.88525 1.96243 1.87838 1.94009 2.06509 2.10563 2.11244 2.06877 2.10550 2.10890 1.92852 2.14163 2.21301 2.07527 2.08711 2.12080 1.87896 1.90393 1.91603 1.90076 1.91693 1.94590 2.00457 2.12444 2.15413 -2.39865 1.80238 -0.27039 -1.02584 1.03359 3.14082 3.03552 0.01396 -1.54369 2.63622 0.59279 1.45461 -0.64866 -2.69209 -0.01946 3.12964 -3.03278 0.11633 -0.00435 3.12734 0.01554 -3.13395 -0.00678 -3.13828 -3.01003 -0.93187 1.16588 1.10853 -3.09650 -0.99875 -0.98730 1.09086 -3.09458 1.16651 -3.07812 -0.92903 -2.94428 -0.90572 1.24337 -0.86713 1.17142 -2.96268 -1.79464 1.30548 2.33112 -0.85194 0.28313 -2.89993 -0.00475 3.11564 -3.10627 0.01412 -3.11700 0.01020 -0.01430 3.11290 3.11565 -0.01889 -0.00568 -3.14022 0.00605 -3.14099 -3.12129 0.01486 -1.13766 3.09924 0.98129 -3.10331 1.13360 -0.98436 1.02384 -1.02244 -3.14039 -3.14011 -0.00337 -0.00560 3.13114 3.13989 0.00318 0.00376 -3.13296 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -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 0.00000 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 -0.00001 -0.00001 0.00003 -0.00006 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00005 0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00006 -0.00004 -0.00006 -0.00017 -0.00015 -0.00013 -0.00004 0.00002 -0.00002 -0.00000 -0.00001 -0.00009 -0.00007 -0.00008 -0.00005 0.00005 0.00002 0.00012 0.00001 -0.00002 0.00005 -0.00006 -0.00004 -0.00000 0.00036 0.00034 0.00034 0.00027 0.00026 0.00025 0.00031 0.00030 0.00029 -0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 -0.00011 -0.00014 -0.00016 -0.00018 -0.00016 -0.00018 0.00009 -0.00002 0.00012 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00010 -0.00009 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00004 0.00006 0.00005 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -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 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 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-0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00017 -0.00014 -0.00012 -0.00007 -0.00006 -0.00001 -0.00014 0.00002 -0.00001 -0.00002 -0.00002 -0.00020 -0.00021 -0.00021 -0.00003 0.00003 0.00014 0.00020 -0.00000 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00034 0.00034 0.00034 0.00029 0.00030 0.00030 0.00032 0.00032 0.00032 0.00007 0.00005 0.00004 0.00008 0.00006 0.00005 0.00006 0.00004 0.00003 -0.00011 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 0.00007 0.00004 0.00008 0.00005 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00006 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00006 0.00004 0.00006 0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00002 3.33922 3.33112 2.60511 2.60630 2.57909 2.57973 2.76977 2.52195 2.57377 2.75606 2.53760 2.49802 2.50840 2.57383 2.91511 2.88682 2.86535 2.06148 2.05890 2.05933 2.05786 2.05803 2.64481 2.64831 2.63181 2.62625 2.04697 2.90791 2.62255 2.04318 2.62602 2.04467 2.03839 2.05962 2.03872 2.04846 2.13569 1.91042 2.22979 1.79109 1.78998 1.92481 1.95110 1.87797 1.93766 1.86044 1.90857 1.95501 1.87263 1.88484 1.91554 1.93566 1.89818 1.87109 1.87106 1.90785 1.93803 1.95966 1.91340 2.14749 2.09907 2.03594 2.11292 2.03081 2.13927 2.13641 2.08197 2.06472 1.82865 1.96304 1.88523 1.96246 1.87841 1.94007 2.06508 2.10563 2.11245 2.06878 2.10550 2.10889 1.92853 2.14163 2.21300 2.07527 2.08710 2.12080 1.87897 1.90393 1.91603 1.90077 1.91691 1.94590 2.00458 2.12443 2.15413 -2.39882 1.80224 -0.27051 -1.02590 1.03353 3.14081 3.03538 0.01398 -1.54370 2.63621 0.59277 1.45440 -0.64887 -2.69231 -0.01950 3.12967 -3.03264 0.11653 -0.00435 3.12732 0.01557 -3.13399 -0.00680 -3.13829 -3.00969 -0.93153 1.16622 1.10882 -3.09620 -0.99845 -0.98699 1.09118 -3.09426 1.16658 -3.07807 -0.92899 -2.94420 -0.90566 1.24342 -0.86708 1.17146 -2.96264 -1.79475 1.30536 2.33099 -0.85208 0.28303 -2.90004 -0.00468 3.11568 -3.10619 0.01417 -3.11703 0.01015 -0.01434 3.11284 3.11560 -0.01895 -0.00570 -3.14025 0.00605 -3.14097 -3.12127 0.01490 -1.13760 3.09928 0.98134 -3.10327 1.13362 -0.98432 1.02384 -1.02246 -3.14040 -3.14012 -0.00339 -0.00559 3.13113 3.13991 0.00322 0.00375 -3.13294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001170 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.488220e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.767 1.7627 1.3785 1.3792 1.3648 1.3651 1.4657 1.3346 1.362 1.4584 1.3428 1.3219 1.3274 1.362 1.5426 1.5276 1.5163 1.0909 1.0895 1.0897 1.089 1.0891 1.3996 1.4014 1.3927 1.3898 1.0832 1.5388 1.3878 1.0812 1.3896 1.082 1.0787 1.0899 1.0788 -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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.367 122.367 109.4592 127.7574 102.6219 102.5585 110.2836 111.7907 107.5982 111.0175 106.5971 109.3545 112.0148 107.2935 107.9933 109.7517 110.9051 108.758 107.2064 107.2037 109.3118 111.0422 112.2775 109.6306 123.0422 120.2664 116.6515 121.0606 116.359 122.57 122.4074 119.2862 118.3014 104.7735 112.4757 108.0166 112.439 107.6232 111.159 118.3212 120.6435 121.0341 118.5319 120.6361 120.8313 110.4962 122.7063 126.7959 118.9044 119.5824 121.5127 107.6566 109.0869 109.7806 108.9056 109.8322 111.492 114.8534 121.7213 123.4227 -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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -137.4326 103.2686 -15.4925 -58.7761 59.2203 179.9558 173.9227 0.7998 -88.4471 151.0444 33.9643 83.3428 -37.1656 -154.2457 -1.1152 179.3154 -173.7656 6.665 -0.2492 179.1832 0.8902 -179.5623 -0.3888 -179.8103 -172.4619 -53.3923 66.7999 63.5141 -177.4163 -57.2242 -56.5682 62.5014 -177.3065 66.8362 -176.3635 -53.2296 -168.6946 -51.8942 71.2397 -49.6831 67.1172 -169.7489 -102.8253 74.7987 133.5635 -48.8125 16.2224 -166.1536 -0.2723 178.513 -177.9763 0.8091 -178.591 0.5846 -0.8194 178.3562 178.5136 -1.0823 -0.3252 -179.9211 0.3467 -179.9652 -178.8366 0.8515 -65.1833 177.5736 56.2236 -177.8064 64.9505 -56.3995 58.6617 -58.5814 -179.9314 -179.9152 -0.1929 -0.3209 179.4014 179.9026 0.1822 0.2152 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0414998583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337987 0.000000 6.700900 9.062228 0.000000 6.891068 9.036724 2.159981 0.000000 6.919695 10.651407 2.757033 3.505915 0.000000 7.101503 10.621728 3.507525 2.748590 2.184808 0.000000 4.953733 8.096585 2.232133 2.231970 2.726118 2.722739 0.000000 3.977454 6.410577 6.261624 5.158723 6.616713 5.566677 4.253994 0.000000 4.695429 5.923122 7.116888 5.883905 7.783184 6.655108 5.297765 1.334854 0.000000 4.208037 6.665891 8.287856 7.293402 8.328447 7.323338 6.175853 2.173682 2.243494 0.000000 3.120672 6.029990 4.245951 3.888566 4.979647 4.669612 2.384574 2.459047 3.385363 4.236130 0.000000 4.141875 6.713244 4.833440 3.748226 5.360478 4.389863 2.890614 1.446262 2.432502 3.576378 1.533884 0.000000 4.195714 6.700967 2.784412 2.854948 4.054543 4.098353 1.437316 3.797434 4.640624 5.724208 1.521681 2.522399 0.000000 2.726077 4.522577 5.219886 5.008190 6.329521 6.147638 3.719218 2.843980 3.273057 4.219807 1.508034 2.510990 2.479636 0.000000 1.733890 3.973538 6.275688 6.292078 7.143869 7.152323 4.736508 3.505547 3.877766 4.188476 2.552683 3.580143 3.591497 1.392321 0.000000 3.993378 3.975831 5.490332 5.109968 7.077505 6.776007 4.383623 3.430010 3.385811 4.885412 2.511686 3.089846 3.033423 1.393633 2.373678 0.000000 6.262348 9.017502 1.356457 1.358562 2.341961 2.341259 1.333944 5.273860 6.210603 7.299347 3.576025 3.845863 2.382350 4.810861 5.929451 5.215487 0.000000 2.664759 2.687632 7.346770 7.398472 8.441455 8.480313 6.002373 4.487726 4.501015 4.837500 3.832246 4.737705 4.745198 2.433977 1.387705 2.762701 7.124424 0.000000 4.497629 2.698167 6.673863 6.403304 8.380103 8.156143 5.719658 4.425998 4.077298 5.460128 3.801456 4.370213 4.328008 2.432956 2.764864 1.382592 6.528737 2.409706 0.000000 3.636937 6.814987 7.077821 6.149212 7.017971 6.064948 4.921765 1.332443 2.180437 1.311293 3.154147 2.497623 4.601522 3.505460 3.705538 4.369185 6.060458 4.679818 5.227042 0.000000 3.955619 1.728019 7.503843 7.428629 8.976712 8.905806 6.399737 4.863388 4.575273 5.426213 4.302010 5.041819 5.025793 2.794571 2.383443 2.380696 7.364965 1.382386 1.384925 5.345603 0.000000 7.120531 10.407891 2.342810 2.338679 1.351188 1.351562 2.352750 6.099834 7.156961 7.983602 4.676813 4.767351 3.710791 6.057047 7.075820 6.612339 1.527302 8.353926 7.954685 6.699508 8.724122 0.000000 4.757850 6.090709 8.231711 7.077541 8.664887 7.558537 6.284798 2.058663 1.307739 1.345078 4.259480 3.452449 5.662809 4.025116 4.221303 4.304030 7.297916 4.685397 4.761024 2.062914 4.927851 8.149103 0.000000 2.531380 6.492263 4.587095 4.469614 4.765187 4.646697 2.558146 2.771454 3.899528 4.161409 1.091284 2.137366 2.120093 2.132199 2.634540 3.401216 3.883096 4.019992 4.563950 3.000056 4.792016 4.723647 4.519674 0.000000 4.674169 7.771219 4.670659 3.463517 4.711479 3.499025 2.625839 2.069789 3.197203 3.981079 2.168487 1.088725 2.831651 3.448491 4.432951 4.126320 3.487170 5.680098 5.436999 2.781169 6.084830 4.098255 4.080768 2.410368 0.000000 4.992970 6.721632 4.772597 3.396250 5.716755 4.610459 3.203064 2.050567 2.498099 4.199763 2.185211 1.088921 2.734486 2.867193 4.120628 2.937532 3.855999 5.107400 4.193241 3.321381 5.119563 4.911993 3.738491 3.054244 1.757470 0.000000 4.028395 6.521580 2.855176 3.617027 4.223714 4.772501 2.067874 4.601655 5.421101 6.346947 2.155687 3.469702 1.090560 2.690768 3.510945 3.295627 2.901248 4.567809 4.398564 5.264879 4.920929 4.167150 6.352211 2.467302 3.814468 3.748415 0.000000 4.983127 6.594684 2.771479 2.512589 4.618123 4.459514 2.096004 4.068308 4.658453 6.118291 2.166330 2.776893 1.091829 2.765295 4.049800 2.784217 2.527200 5.015533 4.043107 5.095701 4.994653 4.018733 5.818504 3.041180 3.216226 2.542494 1.768222 0.000000 4.869287 4.816195 5.022748 4.387784 6.807259 6.340480 4.125616 3.564192 3.487314 5.313863 2.704874 2.959154 2.882825 2.146458 3.363092 1.082701 4.731102 3.845131 2.118146 4.715199 3.352785 6.164092 4.616138 3.755454 3.920280 2.452783 3.359479 2.284315 0.000000 2.785751 2.837856 8.211652 8.370001 9.145144 9.282790 6.835201 5.245925 5.273792 5.225865 4.699510 5.621549 5.644183 3.408880 2.147961 3.843484 8.005616 1.080801 3.391135 5.204904 2.147209 9.169700 5.234357 4.697691 6.505445 6.085501 5.377531 6.008746 4.925911 0.000000 5.578289 2.857796 7.115092 6.752137 9.042742 8.748779 6.387773 5.150011 4.618293 6.221120 4.653410 5.062310 5.010772 3.406634 3.845533 2.141787 7.042388 3.391883 1.080713 6.059697 2.151354 8.512873 5.352967 5.510351 6.122774 4.678088 5.119420 4.518493 2.435265 4.288613 0.000000 3.453359 7.452895 6.906965 6.159415 6.474729 5.658117 4.684065 2.122660 3.207070 2.134881 3.241255 2.823511 4.591029 3.862723 3.966654 4.944593 5.867661 5.085968 5.889567 1.078387 5.934065 6.323492 3.120076 2.743371 2.793578 3.818869 5.176965 5.273615 5.310150 5.522978 6.795492 0.000000 8.163882 11.201618 2.619430 2.614239 2.002040 2.002212 3.299069 7.005632 7.987213 8.944944 5.624506 5.649583 4.548849 6.952268 8.031493 7.372787 2.184704 9.270180 8.692390 7.680015 9.547259 1.090492 9.034506 5.761634 4.996848 5.645107 4.974062 4.668929 6.818235 10.118802 9.159206 7.349839 0.000000 5.540622 6.080050 9.165720 7.963864 9.713909 8.569984 7.288984 3.097293 2.084252 2.134719 5.221637 4.438316 6.592242 4.801214 4.902192 4.872977 8.266394 5.102201 5.074479 3.104937 5.178636 9.159416 1.078611 5.535283 5.101281 4.578754 7.256667 6.656034 5.188368 5.570934 5.524416 4.133084 10.016190 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3316234 0.1165625 0.1040477 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395536 0.000000 7.078408 9.257774 0.000000 6.807059 9.126773 2.184561 0.000000 7.231171 10.815649 2.788887 3.542945 0.000000 6.958316 10.692984 3.544798 2.777037 2.203738 0.000000 5.067417 8.189678 2.255667 2.255762 2.761864 2.758019 0.000000 3.594150 6.740533 6.158634 4.814195 6.540424 5.276270 4.203485 0.000000 3.811972 6.001200 7.171415 5.827451 7.821922 6.593435 5.344964 1.361976 0.000000 3.866253 7.573210 8.119652 6.806371 7.987943 6.632661 5.996965 2.193953 2.261844 0.000000 3.147387 6.083257 4.275990 3.740171 5.089611 4.637628 2.409699 2.488658 3.305937 4.346194 0.000000 3.973593 6.780988 4.746717 3.456317 5.456391 4.363231 2.947904 1.458445 2.471600 3.608242 1.542621 0.000000 4.393991 6.785322 2.832975 2.836578 4.141138 4.136546 1.465696 3.818565 4.686371 5.776369 1.527641 2.519377 0.000000 2.762813 4.567573 5.307279 4.945810 6.447962 6.143124 3.758361 3.024321 3.224230 4.649513 1.516271 2.532851 2.508838 0.000000 1.767033 4.010150 6.509574 6.239134 7.344818 7.096678 4.808881 3.479503 3.426810 4.474834 2.563604 3.508333 3.702623 1.399567 0.000000 4.036382 4.016465 5.452517 5.110676 7.124000 6.854190 4.404766 3.874371 3.796912 5.643098 2.530823 3.228168 2.983453 1.401416 2.383769 0.000000 6.375739 9.133703 1.378539 1.379228 2.367291 2.364899 1.334554 5.078362 6.206478 6.953604 3.533838 3.735120 2.393250 4.823461 5.998823 5.209193 0.000000 2.692077 2.719956 7.594712 7.391928 8.638522 8.451019 6.080092 4.564954 4.150613 5.340882 3.851298 4.698000 4.851426 2.448871 1.392693 2.779090 7.215697 0.000000 4.540576 2.730735 6.691863 6.447968 8.445175 8.241713 5.756916 4.874736 4.463722 6.365153 3.825534 4.485759 4.314648 2.446016 2.775168 1.389756 6.559275 2.423450 0.000000 3.618754 7.607627 6.842674 5.549251 6.683319 5.335528 4.718235 1.342840 2.208337 1.327390 3.315709 2.515688 4.635503 3.975927 4.117608 5.034992 5.647729 5.235246 5.992709 0.000000 3.988430 1.762746 7.650735 7.457818 9.106763 8.934548 6.456629 5.146539 4.602384 6.215785 4.320552 5.075476 5.074356 2.804841 2.387357 2.389016 7.432820 1.387805 1.389629 6.058803 0.000000 7.213849 10.525284 2.362301 2.356963 1.364796 1.365130 2.373071 5.874979 7.132099 7.479003 4.673923 4.717945 3.749993 6.089584 7.143410 6.640338 1.538798 8.439279 8.007401 6.152888 8.796761 0.000000 3.924811 6.586793 8.221316 6.875454 8.537591 7.233180 6.239588 2.095049 1.321900 1.362011 4.260326 3.500619 5.725229 4.199279 4.035222 4.938452 7.169357 4.665831 5.476276 2.098393 5.339707 7.930498 0.000000 2.592557 6.545858 4.637171 4.276322 4.861517 4.510589 2.514923 2.685599 3.649302 4.105781 1.090894 2.141800 2.115602 2.141377 2.662965 3.409016 3.804421 4.049485 4.579666 3.063417 4.811253 4.672834 4.315721 0.000000 4.646932 7.844738 4.359401 2.864481 4.714042 3.361166 2.555578 2.063696 3.287414 3.944136 2.168575 1.089522 2.703304 3.469490 4.435825 4.182857 3.153429 5.698309 5.497040 2.689401 6.122370 3.882249 4.133547 2.483661 0.000000 4.730697 6.605673 4.837737 3.379215 6.005800 4.889187 3.461881 2.072807 2.606030 4.238957 2.183327 1.089750 2.827903 2.772810 3.908164 2.969280 3.982055 4.895905 4.168612 3.321725 4.979930 5.115875 3.832717 3.057098 1.771502 0.000000 4.401750 6.576809 3.009618 3.674815 4.337811 4.820457 2.068402 4.644065 5.419329 6.465163 2.171214 3.475813 1.088974 2.706385 3.695175 3.133488 2.969645 4.722805 4.286694 5.391131 4.943704 4.249918 6.407380 2.504715 3.732281 3.800474 0.000000 5.198451 6.807597 2.680219 2.453095 4.604974 4.467221 2.095256 4.140972 4.860015 6.259773 2.186580 2.736874 1.089061 2.876327 4.229213 2.850207 2.462451 5.219361 4.157666 5.151695 5.165960 3.978619 6.037465 3.042041 2.956247 2.611981 1.780105 0.000000 4.909113 4.859481 4.821282 4.395943 6.779463 6.471533 4.115081 4.115315 4.177158 6.109005 2.720126 3.179885 2.742094 2.149990 3.371752 1.083207 4.669715 3.862033 2.128897 5.364453 3.364251 6.161877 5.434176 3.752353 3.990894 2.664034 3.050471 2.226676 0.000000 2.805501 2.864425 8.527914 8.358937 9.383746 9.221381 6.924500 5.215928 4.735110 5.595045 4.717575 5.542726 5.778550 3.424276 2.154895 3.860259 8.118635 1.081202 3.404993 5.682472 2.154566 9.268576 4.983353 4.732435 6.511885 5.829860 5.598495 6.232520 4.943164 0.000000 5.622354 2.878448 7.062771 6.836946 9.069463 8.882810 6.419097 5.695110 5.219085 7.254141 4.683442 5.225201 4.969193 3.423076 3.857147 2.152828 7.065308 3.404104 1.081996 6.886749 2.154758 8.565429 6.281131 5.526879 6.201247 4.725107 4.939213 4.605445 2.454828 4.300110 0.000000 3.949827 8.399503 6.533188 5.325791 5.974349 4.609150 4.372278 2.128867 3.235043 2.154231 3.498095 2.831877 4.611973 4.456647 4.666424 5.606232 5.269785 5.902974 6.680044 1.078670 6.786840 5.535623 3.156145 3.022717 2.623278 3.779040 5.351804 5.240443 5.863577 6.344519 7.593127 0.000000 8.254966 11.317421 2.619075 2.613452 2.014288 2.015201 3.310181 6.709701 7.929575 8.361256 5.584463 5.516719 4.568744 6.960422 8.088851 7.370628 2.187398 9.352261 8.724649 7.041591 9.611697 1.089905 8.772029 5.688897 4.661245 5.764005 5.065807 4.592724 6.772414 10.221935 9.188368 6.446460 0.000000 4.507269 6.517953 9.210057 7.861671 9.607003 8.305470 7.265720 3.135208 2.100240 2.153534 5.186936 4.489397 6.659157 4.899509 4.563460 5.498163 8.196924 4.907985 5.799469 3.140409 5.515305 8.996506 1.078846 5.273805 5.175071 4.693636 7.292212 6.922861 6.057669 5.077077 6.537843 4.169725 9.827269 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203913 0.1188856 0.1000761 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.0321632342 34 34 34 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 -0.0408332376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2300.7624133744 34 34 34 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 -0.0411190977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.6955676233 34 34 34 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 -0.0409795064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.2815350971 34 34 34 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 -0.0410944052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.9154412316 34 34 34 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 -0.0411172242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.5470050190 34 34 34 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 -0.0411644125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2304.2009912179 34 34 34 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 -0.0412075840 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.5562511146 34 34 34 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 -0.0413072328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.7795119394 34 34 34 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 -0.0414016812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.6589997039 34 34 34 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 -0.0414762926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.9646686822 34 34 34 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 -0.0414328572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.3832452238 34 34 34 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 -0.0417129073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.4403963352 34 34 34 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 -0.0413891148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.5711485936 34 34 34 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 -0.0415673185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.0774515411 34 34 34 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 -0.0413622477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.2274163798 34 34 34 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 -0.0415599458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.6496576001 34 34 34 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 -0.0419835164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2304.7604544968 34 34 34 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 -0.0412618909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.8958316661 34 34 34 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 -0.0414459767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.4675862860 34 34 34 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 -0.0417980525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.3435052266 34 34 34 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 -0.0413116951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.4472227837 34 34 34 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 -0.0413978509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.5910084307 34 34 34 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 -0.0416956117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.4276460525 34 34 34 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 -0.0417932122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.8852837814 34 34 34 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 -0.0418622271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2304.3097852558 34 34 34 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 -0.0412671683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2312.7385038461 34 34 34 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 -0.0418617713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.3086944359 34 34 34 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 -0.0416261896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.2988229897 34 34 34 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 -0.0417724526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.9490298983 34 34 34 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 -0.0415628615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2335.6978871476 34 34 34 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 -0.0428039958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2322.5980557279 34 34 34 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 -0.0434362856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.3249772172 34 34 34 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 -0.0419528960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.6771137724 34 34 34 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 -0.0418377729 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.9436436561 34 34 34 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 -0.0415378122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.9897752036 34 34 34 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 -0.0415946612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.5383727042 34 34 34 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 -0.0417566448 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.6708791686 34 34 34 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 -0.0418668326 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.8906376679 34 34 34 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 -0.0417267678 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.1455535812 34 34 34 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 -0.0417940548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.1000552531 34 34 34 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 -0.0417505910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0478769052 34 34 34 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 -0.0417544159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0524466016 34 34 34 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 -0.0417565130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0641403334 34 34 34 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 -0.0417547438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.83D-07 NBFU= 586 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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24009559357 -2061.40354717820 -0.163451584631 -2061.64948494998 -0.245937771775 -2061.66153165572 -0.012046705746 -2061.66881570420 -0.007284048475 -2061.66918081444 -0.000365110243 -2061.66922191353 -0.000041099090 -2061.66922424564 -0.000002332109 -2061.66922451838 -0.000000272742 -2061.66922456342 -0.000000045037 -2061.66922456506 -0.000000001643 -2061.66922456536 -0.000000000298 -2061.66922456540 -0.000000000038 -2061.66922456547 -0.000000000071 -2061.66922457 14 2.056134391107e+03 -9.513868512441e+03 3.072269414395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.62838824e+00 -1.41509444e+00 -6.39649093e-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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000984362 -0.005497088 -0.014364198 -0.013066721 0.008085553 0.002507091 0.004881517 0.014146599 -0.000270020 -0.001093818 -0.003019133 0.014377859 0.002355425 0.002291271 -0.011327220 -0.002234373 -0.011632506 0.000707677 0.002917798 -0.007652971 -0.007093244 0.011939175 0.000319052 -0.004750845 -0.003202735 0.006262793 0.017444144 -0.011256897 -0.008153745 -0.007315994 0.001146118 0.000447448 -0.002986414 0.008677640 -0.000079138 0.003352589 -0.008792158 0.008131604 0.003257806 0.002109240 0.000209423 0.000638940 -0.001267762 0.002644155 0.005855487 0.002756853 0.001236517 0.004965917 -0.003761196 -0.003048656 -0.005127238 -0.003698245 0.000627546 -0.003737226 0.000150244 0.001668904 0.004549390 0.010502147 -0.002393552 -0.013067730 0.006510282 -0.004155936 -0.001121368 0.005728461 0.003101430 0.005670358 -0.017006417 -0.004141058 0.007060831 0.000629021 -0.000151875 0.001064884 0.000785101 0.000139144 -0.000988501 -0.000602102 0.001317878 0.000176002 0.001496113 -0.000226288 -0.001165440 0.002902979 -0.002130439 0.000106221 0.000820674 -0.000828810 -0.000100226 -0.000440139 0.000035998 -0.000409590 -0.000729218 0.000671021 0.000763241 0.000708443 0.000925816 0.000144855 -0.000372792 0.000865247 0.000871658 -0.000477020 -0.000016203 0.000310304 0.017444144 0.005709432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67451620770 -2061.67451793492 -0.000001727214 -2061.67451793365 0.000000001264 -2061.67451796066 -0.000000027006 -2061.67451796209 -0.000000001434 -2061.67451796233 -0.000000000236 -2061.67451796238 -0.000000000052 -2061.67451796240 -0.000000000021 -2061.67451796237 0.000000000032 -2061.67451796 9 2.055415741685e+03 -9.483957041204e+03 3.057834713611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT336437.200S Wed Sep 1 06:07:36 2021 1.52616981e+00 -1.87741504e+00 -8.14418680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.674518 2.245E-9 6.52E-6 1.6606242,-5.4373014,3.7766771,-5.3377927,5.1928115,-0.2082021 C01 [X(C13H11Cl2F4N3O1)] 1.9348799 1.2616952 1.0869794 -0.000004115 -0.000009169 0.000000447 -0.000001448 0.000001138 -0.000009430 0.000007524 0.000020076 -0.000005695 0.000003609 0.000011192 -0.000012904 -0.000000265 -0.000004742 0.000001896 0.000001597 -0.000001647 0.000005718 0.000009677 -0.000000608 -0.000001993 0.000013632 -0.000003700 0.000004930 -0.000010536 -0.000002664 0.000009517 -0.000000249 -0.000002432 0.000010542 0.000002922 -0.000005813 -0.000003993 -0.000004720 0.000007301 0.000001216 -0.000005692 -0.000003393 -0.000000032 0.000001015 -0.000000366 -0.000002018 0.000001706 -0.000002760 0.000000632 -0.000002157 0.000004430 -0.000006088 -0.000015450 -0.000025849 0.000014618 -0.000005449 0.000000017 -0.000001678 0.000002821 -0.000000037 -0.000006856 -0.000001725 -0.000000650 0.000006278 0.000000865 -0.000003712 -0.000013348 0.000000160 0.000002862 -0.000004815 0.000005976 0.000006462 0.000009630 -0.000000614 -0.000000599 0.000000740 0.000000664 0.000002161 0.000006005 -0.000000085 0.000006538 0.000002156 -0.000000631 -0.000002334 -0.000005637 0.000004353 0.000005259 -0.000007000 -0.000004117 0.000005916 -0.000000111 -0.000000689 -0.000005655 -0.000005221 -0.000000429 0.000006094 -0.000009717 0.000001244 -0.000005253 0.000011197 -0.000000178 0.000001138 0.000000641 0.000000783 0.000000796 0.000010374 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization tetraconazole CONF71 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF71 water 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF71/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.767 1.7627 1.3785 1.3792 1.3648 1.3651 1.4657 1.3346 1.362 1.4584 1.3428 1.3219 1.3274 1.362 1.5426 1.5276 1.5163 1.0909 1.0895 1.0897 1.089 1.0891 1.3996 1.4014 1.3927 1.3898 1.0832 1.5388 1.3878 1.0812 1.3896 1.082 1.0787 1.0899 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.367 122.367 109.4592 127.7574 102.6219 102.5585 110.2836 111.7907 107.5982 111.0175 106.5971 109.3545 112.0148 107.2935 107.9933 109.7517 110.9051 108.758 107.2064 107.2037 109.3118 111.0422 112.2775 109.6306 123.0422 120.2664 116.6515 121.0606 116.359 122.57 122.4074 119.2862 118.3014 104.7735 112.4757 108.0166 112.439 107.6232 111.159 118.3212 120.6435 121.0341 118.5319 120.6361 120.8313 110.4962 122.7063 126.7959 118.9044 119.5824 121.5127 107.6566 109.0869 109.7806 108.9056 109.8322 111.492 114.8534 121.7213 123.4227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -137.4326 103.2686 -15.4925 -58.7761 59.2203 179.9558 173.9227 0.7998 -88.4471 151.0444 33.9643 83.3428 -37.1656 -154.2457 -1.1152 179.3154 -173.7656 6.665 -0.2492 179.1832 0.8902 -179.5623 -0.3888 -179.8103 -172.4619 -53.3923 66.7999 63.5141 -177.4163 -57.2242 -56.5682 62.5014 -177.3065 66.8362 -176.3635 -53.2296 -168.6946 -51.8942 71.2397 -49.6831 67.1172 -169.7489 -102.8253 74.7987 133.5635 -48.8125 16.2224 -166.1536 -0.2723 178.513 -177.9763 0.8091 -178.591 0.5846 -0.8194 178.3562 178.5136 -1.0823 -0.3252 -179.9211 0.3467 -179.9652 -178.8366 0.8515 -65.1833 177.5736 56.2236 -177.8064 64.9505 -56.3995 58.6617 -58.5814 -179.9314 -179.9152 -0.1929 -0.3209 179.4014 179.9026 0.1822 0.2152 -179.5052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00288 0.00347 0.00370 0.00568 0.00602 0.01045 0.01397 0.01515 0.01675 0.01717 0.02043 0.02241 0.02392 0.02474 0.02680 0.02916 0.03144 0.03674 0.04304 0.04430 0.04556 0.04844 0.05112 0.05457 0.05829 0.05928 0.06755 0.07021 0.07330 0.08451 0.09055 0.09929 0.10265 0.11191 0.11282 0.11878 0.11986 0.12163 0.12633 0.13731 0.14851 0.15042 0.15351 0.16295 0.17115 0.18173 0.18327 0.19056 0.19621 0.19962 0.20432 0.20974 0.21684 0.22288 0.22357 0.23580 0.24093 0.24879 0.25032 0.25248 0.25285 0.26435 0.27057 0.29054 0.29503 0.30900 0.32406 0.32976 0.33000 0.33898 0.34127 0.34377 0.34566 0.34642 0.34997 0.35224 0.35607 0.36290 0.36477 0.36535 0.37131 0.37272 0.37418 0.37912 0.39804 0.41709 0.41789 0.42992 0.44426 0.46431 0.48668 0.48952 0.50614 0.51078 0.54851 Angle between quadratic step and forces= 75.39 degrees. 1 2 0.00044402 0.00000010 0.00000005 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 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 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 3.33921 3.33111 2.60506 2.60636 2.57909 2.57972 2.76976 2.52194 2.57376 2.75606 2.53760 2.49803 2.50840 2.57383 2.91513 2.88682 2.86534 2.06149 2.05890 2.05933 2.05786 2.05803 2.64480 2.64829 2.63181 2.62626 2.04697 2.90791 2.62257 2.04318 2.62602 2.04468 2.03839 2.05962 2.03872 2.04844 2.13571 1.91042 2.22979 1.79109 1.78998 1.92481 1.95112 1.87794 1.93762 1.86047 1.90860 1.95503 1.87263 1.88484 1.91553 1.93566 1.89818 1.87111 1.87106 1.90785 1.93805 1.95961 1.91342 2.14749 2.09905 2.03595 2.11291 2.03085 2.13925 2.13641 2.08194 2.06475 1.82864 1.96307 1.88525 1.96243 1.87838 1.94009 2.06509 2.10563 2.11244 2.06877 2.10550 2.10890 1.92852 2.14163 2.21301 2.07527 2.08711 2.12080 1.87896 1.90393 1.91603 1.90076 1.91693 1.94590 2.00457 2.12444 2.15413 -2.39865 1.80238 -0.27039 -1.02584 1.03359 3.14082 3.03552 0.01396 -1.54369 2.63622 0.59279 1.45461 -0.64866 -2.69209 -0.01946 3.12964 -3.03278 0.11633 -0.00435 3.12734 0.01554 -3.13395 -0.00678 -3.13828 -3.01003 -0.93187 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0.00018 0.00015 0.00018 0.00003 0.00004 0.00003 0.00003 0.00006 0.00007 0.00011 0.00008 0.00011 0.00007 -0.00007 -0.00009 -0.00006 -0.00009 -0.00006 -0.00007 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00004 0.00005 0.00002 0.00003 3.33921 3.33111 2.60517 2.60628 2.57908 2.57973 2.76979 2.52192 2.57379 2.75605 2.53760 2.49801 2.50840 2.57383 2.91511 2.88682 2.86535 2.06149 2.05890 2.05933 2.05786 2.05803 2.64480 2.64830 2.63182 2.62625 2.04697 2.90791 2.62255 2.04318 2.62602 2.04468 2.03839 2.05962 2.03873 2.04847 2.13569 1.91041 2.22979 1.79109 1.78998 1.92479 1.95111 1.87798 1.93766 1.86044 1.90858 1.95504 1.87263 1.88485 1.91553 1.93564 1.89817 1.87107 1.87106 1.90784 1.93805 1.95967 1.91340 2.14748 2.09907 2.03594 2.11292 2.03082 2.13927 2.13641 2.08198 2.06472 1.82864 1.96304 1.88519 1.96247 1.87842 1.94008 2.06508 2.10562 2.11246 2.06878 2.10549 2.10889 1.92853 2.14163 2.21300 2.07528 2.08710 2.12080 1.87896 1.90393 1.91604 1.90077 1.91692 1.94590 2.00458 2.12443 2.15413 -2.39902 1.80203 -0.27072 -1.02586 1.03357 3.14089 3.03534 0.01397 -1.54361 2.63630 0.59287 1.45446 -0.64882 -2.69225 -0.01948 3.12968 -3.03259 0.11657 -0.00434 3.12732 0.01556 -3.13399 -0.00680 -3.13828 -3.00961 -0.93144 1.16629 1.10891 -3.09610 -0.99837 -0.98691 1.09126 -3.09420 1.16671 -3.07795 -0.92884 -2.94408 -0.90555 1.24357 -0.86696 1.17157 -2.96250 -1.79461 1.30552 2.33116 -0.85190 0.28320 -2.89986 -0.00464 3.11572 -3.10616 0.01420 -3.11707 0.01011 -0.01437 3.11281 3.11559 -0.01896 -0.00570 -3.14025 0.00605 -3.14096 -3.12126 0.01491 -1.13761 3.09929 0.98135 -3.10325 1.13365 -0.98429 1.02382 -1.02247 -3.14040 -3.14014 -0.00341 -0.00562 3.13111 3.13993 0.00323 0.00377 -3.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002044 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.993255e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0641403334 34 34 34 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 -0.0417547438 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395536 0.000000 7.078408 9.257774 0.000000 6.807059 9.126773 2.184561 0.000000 7.231171 10.815649 2.788887 3.542945 0.000000 6.958316 10.692984 3.544798 2.777037 2.203738 0.000000 5.067417 8.189678 2.255667 2.255762 2.761864 2.758019 0.000000 3.594150 6.740533 6.158634 4.814195 6.540424 5.276270 4.203485 0.000000 3.811972 6.001200 7.171415 5.827451 7.821922 6.593435 5.344964 1.361976 0.000000 3.866253 7.573210 8.119652 6.806371 7.987943 6.632661 5.996965 2.193953 2.261844 0.000000 3.147387 6.083257 4.275990 3.740171 5.089611 4.637628 2.409699 2.488658 3.305937 4.346194 0.000000 3.973593 6.780988 4.746717 3.456317 5.456391 4.363231 2.947904 1.458445 2.471600 3.608242 1.542621 0.000000 4.393991 6.785322 2.832975 2.836578 4.141138 4.136546 1.465696 3.818565 4.686371 5.776369 1.527641 2.519377 0.000000 2.762813 4.567573 5.307279 4.945810 6.447962 6.143124 3.758361 3.024321 3.224230 4.649513 1.516271 2.532851 2.508838 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9.611697 1.089905 8.772029 5.688897 4.661245 5.764005 5.065807 4.592724 6.772414 10.221935 9.188368 6.446460 0.000000 4.507269 6.517953 9.210057 7.861671 9.607003 8.305470 7.265720 3.135208 2.100240 2.153534 5.186936 4.489397 6.659157 4.899509 4.563460 5.498163 8.196924 4.907985 5.799469 3.140409 5.515305 8.996506 1.078846 5.273805 5.175071 4.693636 7.292212 6.922861 6.057669 5.077077 6.537843 4.169725 9.827269 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203913 0.1188856 0.1000761 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.83D-07 NBFU= 586 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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67451796240 -2061.67451796252 -0.000000000123 -2061.67451796 2 2.055415741974e+03 -9.483957042046e+03 3.057834714164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10539 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= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.14D+02 5.44D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.51D+01 8.80D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.68D-01 4.68D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.03D-03 3.43D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.35D-06 2.54D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.02D-08 1.05D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.55D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.12D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 664 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.866 14.725 269.707 3.809 45.917 241.355 333.398 14.043 288.873 4.695 57.223 268.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74581.200S Wed Sep 1 06:59:36 2021 1.52616986e+00 -1.87741491e+00 -8.14418555e-01 3.19865704e+02 1.47246517e+01 2.69706892e+02 3.80937566e+00 4.59173285e+01 2.41355289e+02 0.0008 0.0021 0.0022 1.3436 3.0951 7.5063 14.0176 26.3134 29.2432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2733 25.9208 29.0305 35.9946 39.8610 60.7661 74.3838 80.3359 98.1168 127.1704 140.2595 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0.123877e+01 0.092991 0.214121 20 0.122384e+01 0.087724 0.201993 21 0.120570e+01 0.081239 0.187060 22 0.117967e+01 0.071761 0.165235 23 0.117117e+01 0.068619 0.158001 24 0.115785e+01 0.063654 0.146568 25 0.114290e+01 0.058008 0.133568 26 0.112560e+01 0.051384 0.118315 27 0.110465e+01 0.043225 0.099529 28 0.108728e+01 0.036340 0.083676 29 0.108415e+01 0.035089 0.080795 30 0.106792e+01 0.028539 0.065712 31 0.106474e+01 0.027244 0.062732 32 0.106275e+01 0.026430 0.060858 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.140572e+08 7.147898 16.458643 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.674518 1.113E-9 6.519E-6 0.2361202 0.2572124 -2061.4173056 -2061.4163614 -2061.4933018 1.6606245,-5.4373016,3.776677,-5.3377923,5.1928119,-0.2082021 C01 [X(C13H11Cl2F4N3O1)] 1.9348799 1.2616951 1.0869793 -0.1466425 0.0220127 -0.012585 0.0383635 -0.4233319 -0.4538411 0.0173508 -0.4846928 -0.7781966 -0.8421136 0.5021084 0.1408408 0.4696463 -0.4287675 -0.1242432 0.1201702 -0.1135774 -0.163575 -0.7001803 -0.2142664 -0.0312984 -0.5200364 -1.1016816 -0.0909428 -0.163918 -0.1182137 -0.4391552 -0.5067615 -0.0376332 0.126655 0.0254738 -0.5139058 0.2045235 -0.1325572 0.3652718 -1.1905696 -0.4328536 -0.0504134 0.1591874 -0.0589847 -0.4769936 0.1756466 0.3097038 0.2874075 -1.054357 -0.4398524 -0.2416944 0.0312984 -0.1601019 -1.1406701 0.0104342 0.0019514 -0.1435448 -0.3785969 -2.1527416 0.3315278 -0.2652193 0.4182337 -0.7287929 0.0237678 -0.227874 -0.0119109 -0.7369021 -0.4985041 -0.4771887 -0.2542298 -0.2698058 -0.3998476 -0.0211191 -0.213553 -0.0732401 -0.1684028 -0.1137708 0.2516482 0.1092498 -0.0073948 -0.5594832 -0.2205446 -0.0496018 -0.3035908 -0.5313695 -0.8512667 -0.2463383 0.0573455 -0.114538 -0.6832587 -0.1691578 0.0739512 -0.129426 -0.5582121 0.0363964 -0.0263498 -0.0603913 -0.1048851 0.0957633 -0.0548694 -0.1970936 0.0120012 0.1069983 0.3641479 0.4154779 0.0854461 0.2398386 0.5784648 -0.0236391 0.1979036 0.0289742 0.3249649 1.3089438 -0.2626997 -0.087024 -0.3376599 0.4340102 -0.0106843 -0.1742206 0.0600382 0.3595027 0.0568007 -0.1714973 -0.0124317 -0.2163357 -0.0418555 -0.145164 -0.0195348 -0.1129108 -0.2916559 0.1543393 -0.068272 0.0162146 -0.0329829 0.5103882 0.7360525 0.0638603 0.6953411 1.007873 -0.0379307 -0.0842742 -0.0285782 -0.0302915 -0.0708819 0.123966 0.0402358 0.0909454 0.0371827 2.1628971 0.2302385 0.3242083 0.4489341 1.7590861 -0.1711699 0.7622384 -0.2811654 1.9695172 -0.2971004 0.1836917 0.1151232 0.1698797 -0.3283451 -0.1921804 0.0995063 -0.182392 -0.2829028 -0.342058 0.1240644 0.0042969 0.1170022 -0.1811473 0.0406362 0.0090709 0.0340191 -0.0797955 0.4559961 0.3352884 0.1504724 0.3015978 0.5510584 0.2320145 0.1864115 0.3089501 0.2467279 1.1440849 -0.6986414 -0.1194293 -0.7148787 0.5000611 0.2284554 -0.1467259 0.2360183 0.212532 0.8887215 0.2798899 -0.1673435 0.1497858 1.6013016 -0.1835949 -0.3826017 -0.1198038 1.4199435 0.3945735 -0.065289 -0.1902557 -0.0531715 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-0.026377 0.0485966 -0.0269733 0.1478663 -0.0306069 0.046271 -0.0372834 0.1410227 309.5410649|-26.566274|262.1665967|3.5834451|49.032498|259.2202237 -0.000004115 -0.000009168 0.000000449 -0.000001446 0.000001137 -0.000009430 0.000007523 0.000020074 -0.000005695 0.000003608 0.000011191 -0.000012901 -0.000000265 -0.000004741 0.000001896 0.000001598 -0.000001645 0.000005718 0.000009676 -0.000000608 -0.000001993 0.000013632 -0.000003700 0.000004929 -0.000010535 -0.000002666 0.000009517 -0.000000250 -0.000002430 0.000010543 0.000002916 -0.000005812 -0.000003996 -0.000004722 0.000007300 0.000001215 -0.000005687 -0.000003393 -0.000000030 0.000001021 -0.000000370 -0.000002021 0.000001716 -0.000002765 0.000000629 -0.000002149 0.000004426 -0.000006088 -0.000015447 -0.000025845 0.000014614 -0.000005453 0.000000018 -0.000001681 0.000002821 -0.000000035 -0.000006853 -0.000001726 -0.000000649 0.000006279 0.000000851 -0.000003704 -0.000013347 0.000000159 0.000002860 -0.000004814 0.000005975 0.000006461 0.000009629 -0.000000614 -0.000000599 0.000000740 0.000000665 0.000002161 0.000006005 -0.000000085 0.000006539 0.000002156 -0.000000632 -0.000002334 -0.000005638 0.000004353 0.000005259 -0.000006999 -0.000004116 0.000005916 -0.000000109 -0.000000690 -0.000005654 -0.000005221 -0.000000429 0.000006095 -0.000009715 0.000001244 -0.000005253 0.000011197 -0.000000178 0.000001139 0.000000641 0.000000784 0.000000796 0.000010374 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF71/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF71 water 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0641403334 34 34 34 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 -0.0417547438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395536 0.000000 7.078408 9.257774 0.000000 6.807059 9.126773 2.184561 0.000000 7.231171 10.815649 2.788887 3.542945 0.000000 6.958316 10.692984 3.544798 2.777037 2.203738 0.000000 5.067417 8.189678 2.255667 2.255762 2.761864 2.758019 0.000000 3.594150 6.740533 6.158634 4.814195 6.540424 5.276270 4.203485 0.000000 3.811972 6.001200 7.171415 5.827451 7.821922 6.593435 5.344964 1.361976 0.000000 3.866253 7.573210 8.119652 6.806371 7.987943 6.632661 5.996965 2.193953 2.261844 0.000000 3.147387 6.083257 4.275990 3.740171 5.089611 4.637628 2.409699 2.488658 3.305937 4.346194 0.000000 3.973593 6.780988 4.746717 3.456317 5.456391 4.363231 2.947904 1.458445 2.471600 3.608242 1.542621 0.000000 4.393991 6.785322 2.832975 2.836578 4.141138 4.136546 1.465696 3.818565 4.686371 5.776369 1.527641 2.519377 0.000000 2.762813 4.567573 5.307279 4.945810 6.447962 6.143124 3.758361 3.024321 3.224230 4.649513 1.516271 2.532851 2.508838 0.000000 1.767033 4.010150 6.509574 6.239134 7.344818 7.096678 4.808881 3.479503 3.426810 4.474834 2.563604 3.508333 3.702623 1.399567 0.000000 4.036382 4.016465 5.452517 5.110676 7.124000 6.854190 4.404766 3.874371 3.796912 5.643098 2.530823 3.228168 2.983453 1.401416 2.383769 0.000000 6.375739 9.133703 1.378539 1.379228 2.367291 2.364899 1.334554 5.078362 6.206478 6.953604 3.533838 3.735120 2.393250 4.823461 5.998823 5.209193 0.000000 2.692077 2.719956 7.594712 7.391928 8.638522 8.451019 6.080092 4.564954 4.150613 5.340882 3.851298 4.698000 4.851426 2.448871 1.392693 2.779090 7.215697 0.000000 4.540576 2.730735 6.691863 6.447968 8.445175 8.241713 5.756916 4.874736 4.463722 6.365153 3.825534 4.485759 4.314648 2.446016 2.775168 1.389756 6.559275 2.423450 0.000000 3.618754 7.607627 6.842674 5.549251 6.683319 5.335528 4.718235 1.342840 2.208337 1.327390 3.315709 2.515688 4.635503 3.975927 4.117608 5.034992 5.647729 5.235246 5.992709 0.000000 3.988430 1.762746 7.650735 7.457818 9.106763 8.934548 6.456629 5.146539 4.602384 6.215785 4.320552 5.075476 5.074356 2.804841 2.387357 2.389016 7.432820 1.387805 1.389629 6.058803 0.000000 7.213849 10.525284 2.362301 2.356963 1.364796 1.365130 2.373071 5.874979 7.132099 7.479003 4.673923 4.717945 3.749993 6.089584 7.143410 6.640338 1.538798 8.439279 8.007401 6.152888 8.796761 0.000000 3.924811 6.586793 8.221316 6.875454 8.537591 7.233180 6.239588 2.095049 1.321900 1.362011 4.260326 3.500619 5.725229 4.199279 4.035222 4.938452 7.169357 4.665831 5.476276 2.098393 5.339707 7.930498 0.000000 2.592557 6.545858 4.637171 4.276322 4.861517 4.510589 2.514923 2.685599 3.649302 4.105781 1.090894 2.141800 2.115602 2.141377 2.662965 3.409016 3.804421 4.049485 4.579666 3.063417 4.811253 4.672834 4.315721 0.000000 4.646932 7.844738 4.359401 2.864481 4.714042 3.361166 2.555578 2.063696 3.287414 3.944136 2.168575 1.089522 2.703304 3.469490 4.435825 4.182857 3.153429 5.698309 5.497040 2.689401 6.122370 3.882249 4.133547 2.483661 0.000000 4.730697 6.605673 4.837737 3.379215 6.005800 4.889187 3.461881 2.072807 2.606030 4.238957 2.183327 1.089750 2.827903 2.772810 3.908164 2.969280 3.982055 4.895905 4.168612 3.321725 4.979930 5.115875 3.832717 3.057098 1.771502 0.000000 4.401750 6.576809 3.009618 3.674815 4.337811 4.820457 2.068402 4.644065 5.419329 6.465163 2.171214 3.475813 1.088974 2.706385 3.695175 3.133488 2.969645 4.722805 4.286694 5.391131 4.943704 4.249918 6.407380 2.504715 3.732281 3.800474 0.000000 5.198451 6.807597 2.680219 2.453095 4.604974 4.467221 2.095256 4.140972 4.860015 6.259773 2.186580 2.736874 1.089061 2.876327 4.229213 2.850207 2.462451 5.219361 4.157666 5.151695 5.165960 3.978619 6.037465 3.042041 2.956247 2.611981 1.780105 0.000000 4.909113 4.859481 4.821282 4.395943 6.779463 6.471533 4.115081 4.115315 4.177158 6.109005 2.720126 3.179885 2.742094 2.149990 3.371752 1.083207 4.669715 3.862033 2.128897 5.364453 3.364251 6.161877 5.434176 3.752353 3.990894 2.664034 3.050471 2.226676 0.000000 2.805501 2.864425 8.527914 8.358937 9.383746 9.221381 6.924500 5.215928 4.735110 5.595045 4.717575 5.542726 5.778550 3.424276 2.154895 3.860259 8.118635 1.081202 3.404993 5.682472 2.154566 9.268576 4.983353 4.732435 6.511885 5.829860 5.598495 6.232520 4.943164 0.000000 5.622354 2.878448 7.062771 6.836946 9.069463 8.882810 6.419097 5.695110 5.219085 7.254141 4.683442 5.225201 4.969193 3.423076 3.857147 2.152828 7.065308 3.404104 1.081996 6.886749 2.154758 8.565429 6.281131 5.526879 6.201247 4.725107 4.939213 4.605445 2.454828 4.300110 0.000000 3.949827 8.399503 6.533188 5.325791 5.974349 4.609150 4.372278 2.128867 3.235043 2.154231 3.498095 2.831877 4.611973 4.456647 4.666424 5.606232 5.269785 5.902974 6.680044 1.078670 6.786840 5.535623 3.156145 3.022717 2.623278 3.779040 5.351804 5.240443 5.863577 6.344519 7.593127 0.000000 8.254966 11.317421 2.619075 2.613452 2.014288 2.015201 3.310181 6.709701 7.929575 8.361256 5.584463 5.516719 4.568744 6.960422 8.088851 7.370628 2.187398 9.352261 8.724649 7.041591 9.611697 1.089905 8.772029 5.688897 4.661245 5.764005 5.065807 4.592724 6.772414 10.221935 9.188368 6.446460 0.000000 4.507269 6.517953 9.210057 7.861671 9.607003 8.305470 7.265720 3.135208 2.100240 2.153534 5.186936 4.489397 6.659157 4.899509 4.563460 5.498163 8.196924 4.907985 5.799469 3.140409 5.515305 8.996506 1.078846 5.273805 5.175071 4.693636 7.292212 6.922861 6.057669 5.077077 6.537843 4.169725 9.827269 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203913 0.1188856 0.1000761 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.83D-07 NBFU= 586 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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67451796237 -2061.67451796 1 2.055415741868e+03 -9.483957042051e+03 3.057834714275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT802.500S Wed Sep 1 07:00:16 2021 GINC-BELVIS5 PAULAPLA 01-Sep-2021 0 Wavefunction tetraconazole CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.674518 RMSD=4.286e-09 Dipole=1.93488,1.2616951,1.0869793 Quadrupole=1.6606244,-5.4373015,3.7766771,-5.3377921,5.192812,-0.2082024 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1090126598 -0.3322334488 -2.2243198764 0 -4.8459305191 3.1860787614 0.815839446 0 4.2076123999 1.2723266375 0.537834235 0 3.4802165403 -0.4556353057 1.6591508822 0 5.0851942745 -0.4183156793 -1.4991897871 0 4.3431617334 -2.1537752558 -0.3616366844 0 2.5965230512 -0.0193313345 -0.3699346715 0 -0.8527181374 -2.2378903009 0.5520285768 0 -2.0774963772 -2.1286746091 1.1376645681 0 -2.0922836128 -3.7576328135 -0.4314802264 0 0.2024599645 -0.0812712292 -0.1029631172 0 0.2334237953 -1.306318402 0.8340436448 0 1.4542655638 0.7709513532 0.0980031432 0 -1.0544224416 0.7443144087 0.0912837812 0 -2.1391040434 0.7023946484 -0.7921735479 0 -1.1942452738 1.5631588713 1.2199604619 0 3.7026918714 -0.0002197102 0.3764302408 0 -3.3012436657 1.4422605162 -0.5881547967 0 -2.3381620583 2.3159806679 1.4568870242 0 -0.8888228171 -3.1995661444 -0.3845050289 0 -3.3810701641 2.2447629914 0.5412785676 0 4.8063353607 -0.8750508918 -0.2436827571 0 -2.7790361167 -3.0608366461 0.5161064389 0 0.2378890473 -0.4499004622 -1.1290756857 0 1.1686039663 -1.8489813805 0.6998344381 0 0.1523159377 -1.0004168559 1.8768283901 0 1.4153072283 1.6727245849 -0.511218329 0 1.6066397522 1.0410044579 1.1419896824 0 -0.3913697206 1.6066364651 1.9457971038 0 -4.1212217606 1.385313814 -1.2905726409 0 -2.4153498791 2.9392655308 2.3379510042 0 -0.0331676918 -3.4571639471 -0.9886795553 0 5.7121395455 -0.8642973564 0.3623674269 0 -3.8130626837 -3.2492699873 0.7593996531 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF71/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF71 water 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0641403334 34 34 34 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 -0.0417547438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395536 0.000000 7.078408 9.257774 0.000000 6.807059 9.126773 2.184561 0.000000 7.231171 10.815649 2.788887 3.542945 0.000000 6.958316 10.692984 3.544798 2.777037 2.203738 0.000000 5.067417 8.189678 2.255667 2.255762 2.761864 2.758019 0.000000 3.594150 6.740533 6.158634 4.814195 6.540424 5.276270 4.203485 0.000000 3.811972 6.001200 7.171415 5.827451 7.821922 6.593435 5.344964 1.361976 0.000000 3.866253 7.573210 8.119652 6.806371 7.987943 6.632661 5.996965 2.193953 2.261844 0.000000 3.147387 6.083257 4.275990 3.740171 5.089611 4.637628 2.409699 2.488658 3.305937 4.346194 0.000000 3.973593 6.780988 4.746717 3.456317 5.456391 4.363231 2.947904 1.458445 2.471600 3.608242 1.542621 0.000000 4.393991 6.785322 2.832975 2.836578 4.141138 4.136546 1.465696 3.818565 4.686371 5.776369 1.527641 2.519377 0.000000 2.762813 4.567573 5.307279 4.945810 6.447962 6.143124 3.758361 3.024321 3.224230 4.649513 1.516271 2.532851 2.508838 0.000000 1.767033 4.010150 6.509574 6.239134 7.344818 7.096678 4.808881 3.479503 3.426810 4.474834 2.563604 3.508333 3.702623 1.399567 0.000000 4.036382 4.016465 5.452517 5.110676 7.124000 6.854190 4.404766 3.874371 3.796912 5.643098 2.530823 3.228168 2.983453 1.401416 2.383769 0.000000 6.375739 9.133703 1.378539 1.379228 2.367291 2.364899 1.334554 5.078362 6.206478 6.953604 3.533838 3.735120 2.393250 4.823461 5.998823 5.209193 0.000000 2.692077 2.719956 7.594712 7.391928 8.638522 8.451019 6.080092 4.564954 4.150613 5.340882 3.851298 4.698000 4.851426 2.448871 1.392693 2.779090 7.215697 0.000000 4.540576 2.730735 6.691863 6.447968 8.445175 8.241713 5.756916 4.874736 4.463722 6.365153 3.825534 4.485759 4.314648 2.446016 2.775168 1.389756 6.559275 2.423450 0.000000 3.618754 7.607627 6.842674 5.549251 6.683319 5.335528 4.718235 1.342840 2.208337 1.327390 3.315709 2.515688 4.635503 3.975927 4.117608 5.034992 5.647729 5.235246 5.992709 0.000000 3.988430 1.762746 7.650735 7.457818 9.106763 8.934548 6.456629 5.146539 4.602384 6.215785 4.320552 5.075476 5.074356 2.804841 2.387357 2.389016 7.432820 1.387805 1.389629 6.058803 0.000000 7.213849 10.525284 2.362301 2.356963 1.364796 1.365130 2.373071 5.874979 7.132099 7.479003 4.673923 4.717945 3.749993 6.089584 7.143410 6.640338 1.538798 8.439279 8.007401 6.152888 8.796761 0.000000 3.924811 6.586793 8.221316 6.875454 8.537591 7.233180 6.239588 2.095049 1.321900 1.362011 4.260326 3.500619 5.725229 4.199279 4.035222 4.938452 7.169357 4.665831 5.476276 2.098393 5.339707 7.930498 0.000000 2.592557 6.545858 4.637171 4.276322 4.861517 4.510589 2.514923 2.685599 3.649302 4.105781 1.090894 2.141800 2.115602 2.141377 2.662965 3.409016 3.804421 4.049485 4.579666 3.063417 4.811253 4.672834 4.315721 0.000000 4.646932 7.844738 4.359401 2.864481 4.714042 3.361166 2.555578 2.063696 3.287414 3.944136 2.168575 1.089522 2.703304 3.469490 4.435825 4.182857 3.153429 5.698309 5.497040 2.689401 6.122370 3.882249 4.133547 2.483661 0.000000 4.730697 6.605673 4.837737 3.379215 6.005800 4.889187 3.461881 2.072807 2.606030 4.238957 2.183327 1.089750 2.827903 2.772810 3.908164 2.969280 3.982055 4.895905 4.168612 3.321725 4.979930 5.115875 3.832717 3.057098 1.771502 0.000000 4.401750 6.576809 3.009618 3.674815 4.337811 4.820457 2.068402 4.644065 5.419329 6.465163 2.171214 3.475813 1.088974 2.706385 3.695175 3.133488 2.969645 4.722805 4.286694 5.391131 4.943704 4.249918 6.407380 2.504715 3.732281 3.800474 0.000000 5.198451 6.807597 2.680219 2.453095 4.604974 4.467221 2.095256 4.140972 4.860015 6.259773 2.186580 2.736874 1.089061 2.876327 4.229213 2.850207 2.462451 5.219361 4.157666 5.151695 5.165960 3.978619 6.037465 3.042041 2.956247 2.611981 1.780105 0.000000 4.909113 4.859481 4.821282 4.395943 6.779463 6.471533 4.115081 4.115315 4.177158 6.109005 2.720126 3.179885 2.742094 2.149990 3.371752 1.083207 4.669715 3.862033 2.128897 5.364453 3.364251 6.161877 5.434176 3.752353 3.990894 2.664034 3.050471 2.226676 0.000000 2.805501 2.864425 8.527914 8.358937 9.383746 9.221381 6.924500 5.215928 4.735110 5.595045 4.717575 5.542726 5.778550 3.424276 2.154895 3.860259 8.118635 1.081202 3.404993 5.682472 2.154566 9.268576 4.983353 4.732435 6.511885 5.829860 5.598495 6.232520 4.943164 0.000000 5.622354 2.878448 7.062771 6.836946 9.069463 8.882810 6.419097 5.695110 5.219085 7.254141 4.683442 5.225201 4.969193 3.423076 3.857147 2.152828 7.065308 3.404104 1.081996 6.886749 2.154758 8.565429 6.281131 5.526879 6.201247 4.725107 4.939213 4.605445 2.454828 4.300110 0.000000 3.949827 8.399503 6.533188 5.325791 5.974349 4.609150 4.372278 2.128867 3.235043 2.154231 3.498095 2.831877 4.611973 4.456647 4.666424 5.606232 5.269785 5.902974 6.680044 1.078670 6.786840 5.535623 3.156145 3.022717 2.623278 3.779040 5.351804 5.240443 5.863577 6.344519 7.593127 0.000000 8.254966 11.317421 2.619075 2.613452 2.014288 2.015201 3.310181 6.709701 7.929575 8.361256 5.584463 5.516719 4.568744 6.960422 8.088851 7.370628 2.187398 9.352261 8.724649 7.041591 9.611697 1.089905 8.772029 5.688897 4.661245 5.764005 5.065807 4.592724 6.772414 10.221935 9.188368 6.446460 0.000000 4.507269 6.517953 9.210057 7.861671 9.607003 8.305470 7.265720 3.135208 2.100240 2.153534 5.186936 4.489397 6.659157 4.899509 4.563460 5.498163 8.196924 4.907985 5.799469 3.140409 5.515305 8.996506 1.078846 5.273805 5.175071 4.693636 7.292212 6.922861 6.057669 5.077077 6.537843 4.169725 9.827269 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203913 0.1188856 0.1000761 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.83D-07 NBFU= 586 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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67451796238 -2061.67451796241 -0.000000000032 -2061.67451796 2 2.055415741892e+03 -9.483957041687e+03 3.057834713887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9623 249.85 0.0136 0.000 93 95 0.19405 93 96 -0.33365 94 95 0.53315 94 96 0.24272 -2061.49215529 2 Singlet-A 5.4321 228.24 0.1243 0.000 93 95 0.26716 94 95 -0.31201 94 96 0.55216 3 Singlet-A 5.6428 219.72 0.0016 0.000 94 97 0.56091 94 98 0.39231 4 Singlet-A 5.8181 213.10 0.0778 0.000 92 95 0.58090 92 96 0.18163 93 96 0.24815 94 95 0.17106 94 96 0.16654 5 Singlet-A 5.8965 210.27 0.0201 0.000 92 95 -0.19139 92 96 0.52298 93 95 -0.38176 93 96 -0.14787 94 96 0.12242 6 Singlet-A 5.9670 207.78 0.0713 0.000 92 95 -0.12499 93 95 0.10339 93 96 0.15735 94 97 -0.36166 94 98 0.53113 7 Singlet-A 5.9866 207.10 0.0091 0.000 93 97 0.54476 93 98 0.38812 8 Singlet-A 6.1392 201.95 0.3111 0.000 92 95 0.16238 92 96 0.35253 93 95 0.38968 93 96 -0.24273 93 98 0.15407 94 95 -0.12707 94 96 -0.25631 9 Singlet-A 6.1813 200.58 0.5348 0.000 92 95 -0.24589 92 96 0.20470 93 95 0.21310 93 96 0.42062 94 95 0.21785 94 97 0.17431 94 98 -0.16620 94 99 -0.12001 10 Singlet-A 6.3043 196.67 0.0172 0.000 91 95 0.13561 94 98 -0.11953 94 99 0.63650 PT37038.200S Wed Sep 1 07:26:13 2021 GINC-BELVIS5 PAULAPLA 01-Sep-2021 0 Electronic spectrum tetraconazole CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.674518 RMSD=2.818e-10 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1090126598 -0.3322334488 -2.2243198764 0 -4.8459305191 3.1860787614 0.815839446 0 4.2076123999 1.2723266375 0.537834235 0 3.4802165403 -0.4556353057 1.6591508822 0 5.0851942745 -0.4183156793 -1.4991897871 0 4.3431617334 -2.1537752558 -0.3616366844 0 2.5965230512 -0.0193313345 -0.3699346715 0 -0.8527181374 -2.2378903009 0.5520285768 0 -2.0774963772 -2.1286746091 1.1376645681 0 -2.0922836128 -3.7576328135 -0.4314802264 0 0.2024599645 -0.0812712292 -0.1029631172 0 0.2334237953 -1.306318402 0.8340436448 0 1.4542655638 0.7709513532 0.0980031432 0 -1.0544224416 0.7443144087 0.0912837812 0 -2.1391040434 0.7023946484 -0.7921735479 0 -1.1942452738 1.5631588713 1.2199604619 0 3.7026918714 -0.0002197102 0.3764302408 0 -3.3012436657 1.4422605162 -0.5881547967 0 -2.3381620583 2.3159806679 1.4568870242 0 -0.8888228171 -3.1995661444 -0.3845050289 0 -3.3810701641 2.2447629914 0.5412785676 0 4.8063353607 -0.8750508918 -0.2436827571 0 -2.7790361167 -3.0608366461 0.5161064389 0 0.2378890473 -0.4499004622 -1.1290756857 0 1.1686039663 -1.8489813805 0.6998344381 0 0.1523159377 -1.0004168559 1.8768283901 0 1.4153072283 1.6727245849 -0.511218329 0 1.6066397522 1.0410044579 1.1419896824 0 -0.3913697206 1.6066364651 1.9457971038 0 -4.1212217606 1.385313814 -1.2905726409 0 -2.4153498791 2.9392655308 2.3379510042 0 -0.0331676918 -3.4571639471 -0.9886795553 0 5.7121395455 -0.8642973564 0.3623674269 0 -3.8130626837 -3.2492699873 0.7593996531 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF71/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF71 water 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2309.0641403334 34 34 34 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 -0.0417547438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395536 0.000000 7.078408 9.257774 0.000000 6.807059 9.126773 2.184561 0.000000 7.231171 10.815649 2.788887 3.542945 0.000000 6.958316 10.692984 3.544798 2.777037 2.203738 0.000000 5.067417 8.189678 2.255667 2.255762 2.761864 2.758019 0.000000 3.594150 6.740533 6.158634 4.814195 6.540424 5.276270 4.203485 0.000000 3.811972 6.001200 7.171415 5.827451 7.821922 6.593435 5.344964 1.361976 0.000000 3.866253 7.573210 8.119652 6.806371 7.987943 6.632661 5.996965 2.193953 2.261844 0.000000 3.147387 6.083257 4.275990 3.740171 5.089611 4.637628 2.409699 2.488658 3.305937 4.346194 0.000000 3.973593 6.780988 4.746717 3.456317 5.456391 4.363231 2.947904 1.458445 2.471600 3.608242 1.542621 0.000000 4.393991 6.785322 2.832975 2.836578 4.141138 4.136546 1.465696 3.818565 4.686371 5.776369 1.527641 2.519377 0.000000 2.762813 4.567573 5.307279 4.945810 6.447962 6.143124 3.758361 3.024321 3.224230 4.649513 1.516271 2.532851 2.508838 0.000000 1.767033 4.010150 6.509574 6.239134 7.344818 7.096678 4.808881 3.479503 3.426810 4.474834 2.563604 3.508333 3.702623 1.399567 0.000000 4.036382 4.016465 5.452517 5.110676 7.124000 6.854190 4.404766 3.874371 3.796912 5.643098 2.530823 3.228168 2.983453 1.401416 2.383769 0.000000 6.375739 9.133703 1.378539 1.379228 2.367291 2.364899 1.334554 5.078362 6.206478 6.953604 3.533838 3.735120 2.393250 4.823461 5.998823 5.209193 0.000000 2.692077 2.719956 7.594712 7.391928 8.638522 8.451019 6.080092 4.564954 4.150613 5.340882 3.851298 4.698000 4.851426 2.448871 1.392693 2.779090 7.215697 0.000000 4.540576 2.730735 6.691863 6.447968 8.445175 8.241713 5.756916 4.874736 4.463722 6.365153 3.825534 4.485759 4.314648 2.446016 2.775168 1.389756 6.559275 2.423450 0.000000 3.618754 7.607627 6.842674 5.549251 6.683319 5.335528 4.718235 1.342840 2.208337 1.327390 3.315709 2.515688 4.635503 3.975927 4.117608 5.034992 5.647729 5.235246 5.992709 0.000000 3.988430 1.762746 7.650735 7.457818 9.106763 8.934548 6.456629 5.146539 4.602384 6.215785 4.320552 5.075476 5.074356 2.804841 2.387357 2.389016 7.432820 1.387805 1.389629 6.058803 0.000000 7.213849 10.525284 2.362301 2.356963 1.364796 1.365130 2.373071 5.874979 7.132099 7.479003 4.673923 4.717945 3.749993 6.089584 7.143410 6.640338 1.538798 8.439279 8.007401 6.152888 8.796761 0.000000 3.924811 6.586793 8.221316 6.875454 8.537591 7.233180 6.239588 2.095049 1.321900 1.362011 4.260326 3.500619 5.725229 4.199279 4.035222 4.938452 7.169357 4.665831 5.476276 2.098393 5.339707 7.930498 0.000000 2.592557 6.545858 4.637171 4.276322 4.861517 4.510589 2.514923 2.685599 3.649302 4.105781 1.090894 2.141800 2.115602 2.141377 2.662965 3.409016 3.804421 4.049485 4.579666 3.063417 4.811253 4.672834 4.315721 0.000000 4.646932 7.844738 4.359401 2.864481 4.714042 3.361166 2.555578 2.063696 3.287414 3.944136 2.168575 1.089522 2.703304 3.469490 4.435825 4.182857 3.153429 5.698309 5.497040 2.689401 6.122370 3.882249 4.133547 2.483661 0.000000 4.730697 6.605673 4.837737 3.379215 6.005800 4.889187 3.461881 2.072807 2.606030 4.238957 2.183327 1.089750 2.827903 2.772810 3.908164 2.969280 3.982055 4.895905 4.168612 3.321725 4.979930 5.115875 3.832717 3.057098 1.771502 0.000000 4.401750 6.576809 3.009618 3.674815 4.337811 4.820457 2.068402 4.644065 5.419329 6.465163 2.171214 3.475813 1.088974 2.706385 3.695175 3.133488 2.969645 4.722805 4.286694 5.391131 4.943704 4.249918 6.407380 2.504715 3.732281 3.800474 0.000000 5.198451 6.807597 2.680219 2.453095 4.604974 4.467221 2.095256 4.140972 4.860015 6.259773 2.186580 2.736874 1.089061 2.876327 4.229213 2.850207 2.462451 5.219361 4.157666 5.151695 5.165960 3.978619 6.037465 3.042041 2.956247 2.611981 1.780105 0.000000 4.909113 4.859481 4.821282 4.395943 6.779463 6.471533 4.115081 4.115315 4.177158 6.109005 2.720126 3.179885 2.742094 2.149990 3.371752 1.083207 4.669715 3.862033 2.128897 5.364453 3.364251 6.161877 5.434176 3.752353 3.990894 2.664034 3.050471 2.226676 0.000000 2.805501 2.864425 8.527914 8.358937 9.383746 9.221381 6.924500 5.215928 4.735110 5.595045 4.717575 5.542726 5.778550 3.424276 2.154895 3.860259 8.118635 1.081202 3.404993 5.682472 2.154566 9.268576 4.983353 4.732435 6.511885 5.829860 5.598495 6.232520 4.943164 0.000000 5.622354 2.878448 7.062771 6.836946 9.069463 8.882810 6.419097 5.695110 5.219085 7.254141 4.683442 5.225201 4.969193 3.423076 3.857147 2.152828 7.065308 3.404104 1.081996 6.886749 2.154758 8.565429 6.281131 5.526879 6.201247 4.725107 4.939213 4.605445 2.454828 4.300110 0.000000 3.949827 8.399503 6.533188 5.325791 5.974349 4.609150 4.372278 2.128867 3.235043 2.154231 3.498095 2.831877 4.611973 4.456647 4.666424 5.606232 5.269785 5.902974 6.680044 1.078670 6.786840 5.535623 3.156145 3.022717 2.623278 3.779040 5.351804 5.240443 5.863577 6.344519 7.593127 0.000000 8.254966 11.317421 2.619075 2.613452 2.014288 2.015201 3.310181 6.709701 7.929575 8.361256 5.584463 5.516719 4.568744 6.960422 8.088851 7.370628 2.187398 9.352261 8.724649 7.041591 9.611697 1.089905 8.772029 5.688897 4.661245 5.764005 5.065807 4.592724 6.772414 10.221935 9.188368 6.446460 0.000000 4.507269 6.517953 9.210057 7.861671 9.607003 8.305470 7.265720 3.135208 2.100240 2.153534 5.186936 4.489397 6.659157 4.899509 4.563460 5.498163 8.196924 4.907985 5.799469 3.140409 5.515305 8.996506 1.078846 5.273805 5.175071 4.693636 7.292212 6.922861 6.057669 5.077077 6.537843 4.169725 9.827269 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203913 0.1188856 0.1000761 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= 1012 RedAO= T EigKep= 1.08D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.57D-07 NBFU= 1009 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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67761872449 -2061.71792962582 -0.040310901321 -2061.75822030640 -0.040290680588 -2061.75897924777 -0.000758941370 -2061.75904202686 -0.000062779089 -2061.75904550811 -0.000003481245 -2061.75904643417 -0.000000926058 -2061.75904648199 -0.000000047827 -2061.75904649095 -0.000000008955 -2061.75904649151 -0.000000000558 -2061.75904649132 0.000000000184 -2061.75904649115 0.000000000176 -2061.75904649 12 2.054996401017e+03 -9.484186889156e+03 3.058399373702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT32267S Wed Sep 1 07:48:45 2021 GINC-BELVIS5 PAULAPLA 01-Sep-2021 0 Single Point tetraconazole CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7590465 RMSD=5.146e-09 Dipole=1.9297518,1.2303377,1.0467478 Quadrupole=1.3035079,-5.220126,3.9166181,-5.1858832,4.9384995,-0.2661579 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1090126598 -0.3322334488 -2.2243198764 0 -4.8459305191 3.1860787614 0.815839446 0 4.2076123999 1.2723266375 0.537834235 0 3.4802165403 -0.4556353057 1.6591508822 0 5.0851942745 -0.4183156793 -1.4991897871 0 4.3431617334 -2.1537752558 -0.3616366844 0 2.5965230512 -0.0193313345 -0.3699346715 0 -0.8527181374 -2.2378903009 0.5520285768 0 -2.0774963772 -2.1286746091 1.1376645681 0 -2.0922836128 -3.7576328135 -0.4314802264 0 0.2024599645 -0.0812712292 -0.1029631172 0 0.2334237953 -1.306318402 0.8340436448 0 1.4542655638 0.7709513532 0.0980031432 0 -1.0544224416 0.7443144087 0.0912837812 0 -2.1391040434 0.7023946484 -0.7921735479 0 -1.1942452738 1.5631588713 1.2199604619 0 3.7026918714 -0.0002197102 0.3764302408 0 -3.3012436657 1.4422605162 -0.5881547967 0 -2.3381620583 2.3159806679 1.4568870242 0 -0.8888228171 -3.1995661444 -0.3845050289 0 -3.3810701641 2.2447629914 0.5412785676 0 4.8063353607 -0.8750508918 -0.2436827571 0 -2.7790361167 -3.0608366461 0.5161064389 0 0.2378890473 -0.4499004622 -1.1290756857 0 1.1686039663 -1.8489813805 0.6998344381 0 0.1523159377 -1.0004168559 1.8768283901 0 1.4153072283 1.6727245849 -0.511218329 0 1.6066397522 1.0410044579 1.1419896824 0 -0.3913697206 1.6066364651 1.9457971038 0 -4.1212217606 1.385313814 -1.2905726409 0 -2.4153498791 2.9392655308 2.3379510042 0 -0.0331676918 -3.4571639471 -0.9886795553 0 5.7121395455 -0.8642973564 0.3623674269 0 -3.8130626837 -3.2492699873 0.7593996531