Gaussian 16 GINC-AMBITE PAULAPLA Optimization etaconazole_RR CONF32 water EM64L-G16RevC.01 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523688/Gau-6882.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523688/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF32/opt- #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=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF32 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 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7323 1.7271 1.3941 1.427 1.3954 1.4175 1.3351 1.4378 1.3326 1.3057 1.3097 1.3459 1.5289 1.5299 1.5356 1.5172 1.0933 1.0953 1.0888 1.0884 1.0884 1.394 1.3916 1.5191 1.094 1.0938 1.0914 1.0901 1.0896 1.3867 1.3843 1.0807 1.3837 1.0809 1.383 1.0807 1.0777 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5024 107.0164 122.1548 109.6889 127.8528 102.2835 101.872 105.5712 109.9065 111.7512 108.5743 111.0357 109.8807 103.36 112.7049 106.864 113.0658 111.1783 109.4041 104.3866 111.0457 108.5691 111.4883 112.9655 108.3379 111.851 108.5795 108.6726 109.9373 110.3385 107.3347 123.4598 119.421 117.1163 113.7047 106.9925 109.7663 109.6631 110.2064 106.1903 111.4123 110.7692 111.5623 107.5167 107.9011 107.4906 121.9728 116.1588 121.863 122.2845 119.5517 118.1629 118.983 120.2736 120.7434 118.7559 120.1693 121.0748 110.592 123.1321 126.2633 119.1531 119.8749 120.971 115.5575 121.4356 123.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 30.8267 147.7369 -89.9953 -15.1578 107.2461 -132.5449 -34.3555 -152.1643 86.9319 24.1085 -96.1497 144.8456 174.819 0.6855 -90.6589 30.8331 147.2819 82.3405 -156.1675 -39.7187 -0.8443 -179.6281 -174.5525 6.6637 -0.3339 179.1015 0.5851 179.322 -0.1474 -179.5729 -57.5591 -178.2647 63.5401 57.4567 -63.2488 178.5559 179.0703 58.3648 -59.8305 -46.9364 133.7045 -164.523 16.1179 75.3462 -104.0128 -5.4541 114.507 -123.2133 -127.6169 -7.6558 114.624 108.8627 -131.1762 -8.8964 61.5775 -177.1945 -62.3835 178.3479 -60.4242 54.3868 -57.1593 64.0686 178.8796 -1.9316 178.9439 177.4411 -1.6833 -178.9102 0.7435 1.6905 -178.6558 57.0524 176.6885 -63.6094 -62.6721 56.964 176.6661 -179.2252 -59.5892 60.113 -178.6756 1.27 0.497 -179.5574 -0.5022 179.4 179.8395 -0.2583 -179.6063 0.7726 0.4483 -179.1728 179.6103 -0.7713 -0.291 179.3274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2043.0137705990 36 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= 568 RedAO= T EigKep= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 Berny optimization. local minimum Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00342 0.00377 0.00480 0.00541 0.00980 0.01446 0.01564 0.01908 0.02185 0.02212 0.02259 0.02287 0.02287 0.02309 0.02316 0.02663 0.02684 0.03609 0.03765 0.04280 0.04675 0.04872 0.04942 0.04970 0.05482 0.05597 0.05601 0.05656 0.05731 0.06900 0.07160 0.07812 0.08476 0.08996 0.09567 0.10710 0.11052 0.11384 0.12136 0.12626 0.14997 0.15598 0.15839 0.15950 0.15994 0.16001 0.16015 0.16037 0.16077 0.16261 0.20050 0.20423 0.21503 0.22035 0.22369 0.22457 0.23692 0.24395 0.24782 0.24984 0.25436 0.26163 0.27421 0.29144 0.30446 0.31015 0.31071 0.32223 0.32586 0.34170 0.34209 0.34398 0.34470 0.34569 0.34732 0.34852 0.34955 0.35041 0.35108 0.35716 0.35859 0.35905 0.36046 0.36216 0.36395 0.37682 0.39315 0.40601 0.41691 0.43561 0.44796 0.45989 0.47918 0.48409 0.48963 0.49849 0.52687 0.53915 0.55291 0.61033 0.64181 -1.28361903e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33746 3.32942 2.67226 2.74716 2.67348 2.72166 2.57566 2.74320 2.53942 2.49616 2.50728 2.57573 2.90340 2.91205 2.91194 2.87625 2.06419 2.06728 2.05717 2.05634 2.05554 2.64738 2.64206 2.88769 2.07160 2.06940 2.06877 2.06604 2.06545 2.63155 2.62714 2.04375 2.62375 2.04349 2.62346 2.04467 2.03679 2.03859 1.89386 1.86220 2.13788 1.91126 2.22996 1.79022 1.79078 1.83631 1.91906 1.95381 1.89180 1.94167 1.91883 1.80527 1.94594 1.84649 1.98727 1.94401 1.92673 1.82404 1.92005 1.87948 1.94418 1.97641 1.91625 1.96309 1.89528 1.88943 1.89966 1.91516 1.90027 2.16208 2.07693 2.04413 1.97253 1.87293 1.89457 1.92445 1.92844 1.86707 1.93775 1.93594 1.93490 1.88395 1.88571 1.88351 2.13545 2.01907 2.12862 2.13500 2.07066 2.07749 2.07049 2.10287 2.10983 2.06740 2.10570 2.11008 1.92723 2.14242 2.21346 2.07465 2.08806 2.12047 2.00521 2.12459 2.15336 0.52782 2.56157 -1.58340 -0.23554 1.90696 -2.28113 -0.61520 -2.66751 1.50396 0.45671 -1.63219 2.56307 3.06295 0.01141 -1.61994 0.48364 2.54419 1.41422 -2.76539 -0.70484 -0.01315 3.14105 -3.05864 0.09555 -0.00632 3.12857 0.00858 3.13693 -0.00118 -3.13595 -0.92623 -3.02728 1.17808 1.07242 -1.02864 -3.10646 -3.08499 1.09714 -0.98068 -0.84654 2.30502 -2.89558 0.25597 1.29182 -1.83981 -0.13388 1.93872 -2.17442 -2.24870 -0.17610 1.99394 1.84199 -2.36859 -0.19854 1.08623 -3.07162 -1.05948 3.12069 -1.03717 0.97498 -0.96089 1.16444 -3.10660 -0.02232 3.12929 3.10948 -0.02209 -3.12933 0.00276 0.02156 -3.12954 1.02866 3.12335 -1.06757 -1.06742 1.02727 3.11953 -3.12774 -1.03305 1.05921 -3.12502 0.01479 0.00718 -3.13620 -0.00604 3.13312 -3.13809 0.00107 -3.13647 0.00948 0.00692 -3.13032 3.13593 -0.01005 -0.00323 3.13398 -0.00010 -0.00009 -0.00016 -0.00008 -0.00005 -0.00003 -0.00013 -0.00004 -0.00013 -0.00017 -0.00011 -0.00012 0.00001 -0.00000 -0.00006 -0.00006 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00008 0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00013 0.00013 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 0.00005 0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00006 0.00005 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 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0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00009 -0.00013 -0.00010 0.00010 0.00010 0.00009 0.00002 0.00001 -0.00004 0.00006 0.00008 0.00007 0.00001 0.00005 0.00034 0.00028 0.00020 0.00029 0.00024 0.00016 0.00003 -0.00001 0.00007 0.00002 -0.00011 0.00002 -0.00009 -0.00004 0.00013 -0.00001 -0.00039 -0.00036 -0.00027 -0.00045 -0.00041 -0.00033 -0.00039 -0.00035 -0.00026 -0.00013 -0.00004 -0.00007 0.00001 -0.00008 0.00000 -0.00009 -0.00011 -0.00014 -0.00010 -0.00011 -0.00015 -0.00008 -0.00009 -0.00013 -0.00000 0.00004 0.00003 0.00000 0.00004 0.00003 -0.00000 0.00004 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00003 -0.00003 0.00004 0.00005 -0.00003 -0.00004 -0.00003 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 0.00002 0.00001 0.00005 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00000 -0.00003 0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00003 -0.00007 0.00003 0.00004 -0.00005 -0.00005 0.00005 -0.00004 -0.00004 0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00006 -0.00000 -0.00001 -0.00002 0.00010 -0.00004 0.00002 -0.00007 0.00005 -0.00006 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00009 -0.00013 -0.00010 0.00010 0.00010 0.00009 0.00002 0.00001 -0.00004 0.00006 0.00008 0.00007 0.00001 0.00005 0.00034 0.00028 0.00020 0.00029 0.00024 0.00016 0.00003 -0.00001 0.00007 0.00002 -0.00011 0.00002 -0.00009 -0.00004 0.00013 -0.00001 -0.00039 -0.00036 -0.00027 -0.00045 -0.00041 -0.00033 -0.00039 -0.00035 -0.00026 -0.00013 -0.00004 -0.00007 0.00001 -0.00008 0.00000 -0.00009 -0.00011 -0.00014 -0.00010 -0.00011 -0.00015 -0.00008 -0.00009 -0.00013 -0.00000 0.00004 0.00003 0.00000 0.00004 0.00003 -0.00000 0.00004 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00003 -0.00003 0.00004 0.00005 -0.00003 -0.00004 -0.00003 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 0.00002 0.00001 0.00005 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 3.33744 3.32940 2.67225 2.74714 2.67349 2.72164 2.57563 2.74323 2.53942 2.49617 2.50728 2.57570 2.90347 2.91211 2.91193 2.87624 2.06420 2.06729 2.05718 2.05634 2.05553 2.64741 2.64208 2.88769 2.07161 2.06939 2.06877 2.06604 2.06546 2.63156 2.62715 2.04374 2.62375 2.04349 2.62346 2.04467 2.03678 2.03859 1.89392 1.86225 2.13792 1.91119 2.22999 1.79026 1.79073 1.83626 1.91911 1.95377 1.89176 1.94173 1.91886 1.80527 1.94594 1.84650 1.98727 1.94402 1.92671 1.82400 1.92005 1.87954 1.94418 1.97640 1.91622 1.96319 1.89524 1.88946 1.89959 1.91520 1.90021 2.16210 2.07693 2.04411 1.97254 1.87293 1.89455 1.92447 1.92842 1.86707 1.93773 1.93594 1.93493 1.88395 1.88571 1.88350 2.13548 2.01905 2.12862 2.13502 2.07066 2.07747 2.07052 2.10286 2.10981 2.06741 2.10570 2.11007 1.92730 2.14238 2.21343 2.07466 2.08808 2.12044 2.00521 2.12460 2.15335 0.52774 2.56143 -1.58350 -0.23544 1.90706 -2.28104 -0.61518 -2.66750 1.50392 0.45678 -1.63211 2.56314 3.06297 0.01145 -1.61960 0.48392 2.54440 1.41451 -2.76515 -0.70468 -0.01312 3.14103 -3.05857 0.09557 -0.00643 3.12860 0.00848 3.13689 -0.00105 -3.13596 -0.92662 -3.02764 1.17781 1.07197 -1.02905 -3.10678 -3.08538 1.09679 -0.98094 -0.84666 2.30498 -2.89565 0.25599 1.29174 -1.83981 -0.13398 1.93861 -2.17457 -2.24880 -0.17621 1.99380 1.84191 -2.36868 -0.19867 1.08623 -3.07159 -1.05945 3.12069 -1.03712 0.97501 -0.96089 1.16448 -3.10657 -0.02229 3.12930 3.10943 -0.02216 -3.12936 0.00273 0.02160 -3.12949 1.02863 3.12331 -1.06760 -1.06749 1.02720 3.11947 -3.12781 -1.03312 1.05915 -3.12500 0.01480 0.00722 -3.13617 -0.00603 3.13312 -3.13809 0.00106 -3.13647 0.00949 0.00692 -3.13030 3.13591 -0.01009 -0.00324 3.13395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000037 0.001449 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.995518e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7661 1.7619 1.4141 1.4537 1.4147 1.4402 1.363 1.4516 1.3438 1.3209 1.3268 1.363 1.5364 1.541 1.5409 1.522 1.0923 1.094 1.0886 1.0882 1.0877 1.4009 1.3981 1.5281 1.0962 1.0951 1.0947 1.0933 1.093 1.3926 1.3902 1.0815 1.3884 1.0814 1.3883 1.082 1.0778 1.0788 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5104 106.6964 122.4916 109.507 127.7676 102.5719 102.6039 105.2131 109.9541 111.9453 108.3919 111.2494 109.9409 103.4343 111.4939 105.796 113.862 111.3837 110.3933 104.5096 110.0105 107.6862 111.3932 113.2399 109.7928 112.477 108.5913 108.2566 108.8425 109.7304 108.8773 123.8782 118.9992 117.1203 113.0174 107.3109 108.5509 110.2628 110.4915 106.9751 111.0247 110.921 110.8618 107.9426 108.0433 107.9172 122.3525 115.6842 121.961 122.3265 118.6399 119.0314 118.6304 120.4854 120.8841 118.4535 120.6477 120.8986 110.4221 122.7514 126.822 118.8684 119.6372 121.4938 114.8901 121.7301 123.3786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 30.242 146.767 -90.7219 -13.4955 109.2606 -130.6993 -35.2484 -152.8369 86.1706 26.1678 -93.5177 146.8533 175.4943 0.6536 -92.8157 27.7105 145.7714 81.0288 -158.445 -40.3841 -0.7533 179.9687 -175.2473 5.4747 -0.3622 179.2539 0.4914 179.7329 -0.0676 -179.6766 -53.069 -173.4504 67.4993 61.445 -58.9365 -177.9868 -176.7568 62.8617 -56.1886 -48.5029 132.068 -165.9046 14.6663 74.0156 -105.4135 -7.671 111.0802 -124.5853 -128.8412 -10.09 114.2445 105.5385 -135.7103 -11.3758 62.2366 -175.991 -60.7035 178.8023 -59.4253 55.8622 -55.0549 66.7175 -177.995 -1.2789 179.2954 178.1601 -1.2656 -179.2974 0.158 1.2351 -179.3095 58.9377 178.955 -61.1673 -61.1589 58.8585 178.7361 -179.2065 -59.1892 60.6885 -179.0504 0.8472 0.4113 -179.6911 -0.3462 179.5145 -179.7995 0.0611 -179.7063 0.5432 0.3964 -179.354 179.6755 -0.5759 -0.1849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449819431 PCM SMD-Coulomb. 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3.441188 6.747667 2.394234 2.375635 1.437757 2.427547 3.566713 1.528858 3.576651 3.562130 0.000000 2.738843 4.520269 2.421748 2.412528 3.790556 4.599810 5.758026 1.529894 3.110760 3.039032 2.503755 0.000000 4.109763 6.558058 2.451389 3.512126 5.206397 5.970678 6.201364 3.291013 1.517176 2.546684 4.697380 3.481854 0.000000 3.947927 7.117307 3.016567 4.708528 5.783025 6.735210 6.532324 4.161755 2.542128 3.912761 5.339900 4.336274 1.519055 0.000000 1.732252 3.974719 2.982868 3.715464 4.565588 5.589288 6.444252 2.575953 3.820831 4.175054 3.242984 1.394003 3.813819 4.232080 0.000000 4.000821 3.976766 3.573280 2.738617 4.679075 5.193529 6.699652 2.523649 3.891352 3.312852 3.442645 1.391613 4.144150 5.244431 2.376604 0.000000 2.653634 2.688095 4.308316 4.825580 5.879076 6.841677 7.812963 3.852330 4.961876 5.203212 4.500166 2.430475 4.658904 5.033812 1.386732 2.761238 0.000000 4.497538 2.697302 4.741629 4.110904 5.968169 6.517259 8.026541 3.817447 5.017032 4.531340 4.647974 2.431218 4.936916 5.921347 2.767518 1.384316 2.407688 0.000000 4.709041 9.036526 3.073165 3.729569 1.332618 2.181134 1.309718 3.271197 4.036659 4.443889 2.488863 4.646719 5.367451 5.649320 5.206610 5.710994 6.573326 6.983952 0.000000 3.950031 1.727126 5.021117 4.967273 6.465560 7.228625 8.502659 4.322352 5.452637 5.332915 5.067743 2.793216 5.143759 5.810751 2.386855 2.381444 1.383675 1.383048 7.340333 0.000000 6.461039 10.069403 4.392130 4.001413 2.056524 1.305726 1.345909 4.210519 4.971212 4.798247 3.443556 5.652334 6.471136 7.082250 6.559579 6.355442 7.876402 7.703886 2.062068 8.366456 0.000000 4.770409 8.139614 2.033911 3.006832 3.998326 4.574600 4.411877 3.081272 1.093337 2.183275 4.104870 4.122420 2.144621 2.765493 4.785564 4.941462 5.975189 6.101927 3.886088 6.531972 4.745516 0.000000 5.194934 6.332343 3.045921 2.079477 4.782123 5.054134 6.105036 2.835940 2.188664 1.095340 4.253091 3.074810 2.564107 4.070832 4.171383 2.972521 4.953008 3.982518 5.460311 4.856625 5.819684 2.980593 0.000000 5.906019 7.947524 3.114850 2.043971 4.170222 4.159300 4.967018 3.133338 2.201925 1.088817 4.205917 4.076632 3.262989 4.566046 5.245474 4.260446 6.287112 5.480658 4.658305 6.369577 4.627639 2.360734 1.770802 0.000000 4.095373 6.569227 3.329461 2.659829 2.061304 2.562222 4.206048 2.157979 4.368943 4.025825 1.088409 2.725842 5.447829 6.231254 3.569896 3.280055 4.626755 4.404238 3.305968 4.963110 3.779151 4.978017 4.571111 4.632523 0.000000 2.762054 6.629234 2.690835 3.319627 2.062435 3.245887 3.929606 2.163007 4.064268 4.360658 1.088359 2.743692 4.988715 5.358299 2.989155 3.874760 4.216387 4.892603 2.698481 5.019156 4.088616 4.585409 4.998382 5.094061 1.753584 0.000000 5.194948 7.134336 3.358514 3.999061 5.949799 6.550503 6.796189 4.104748 2.113949 2.752829 5.549479 4.323941 1.093993 2.150053 4.780118 4.743977 5.515992 5.484647 6.111222 5.818501 6.989034 2.460694 2.574970 3.193522 6.241434 5.957357 0.000000 3.794025 5.491499 2.734857 3.501807 5.432393 6.217203 6.747015 3.185338 2.149592 2.748788 4.650574 2.892772 1.093831 2.156810 3.136731 3.379412 3.770008 3.978020 5.800995 4.131771 6.905277 3.051183 2.435025 3.657560 5.253831 4.902851 1.749458 0.000000 4.655362 8.190318 3.362993 5.100684 5.903361 6.799717 6.280277 4.661772 2.795484 4.239497 5.720435 5.123104 2.170047 1.091371 5.122800 6.080384 6.035130 6.876784 5.555111 6.838815 6.945600 2.571974 4.575082 4.678323 6.686859 5.770330 2.521225 3.072496 0.000000 4.518094 7.082420 4.020405 5.576449 6.825547 7.778319 7.622002 5.052718 3.481882 4.704029 6.285938 4.982123 2.161038 1.090052 4.724234 5.752876 5.267281 6.218529 6.726325 5.981443 8.161082 3.749455 4.652501 5.360033 7.124521 6.263343 2.474877 2.499451 1.759386 0.000000 3.015277 6.784954 2.770454 4.744690 5.417957 6.516263 6.270113 3.899951 2.846642 4.256913 4.881707 3.996965 2.170586 1.089630 3.634628 5.090127 4.480672 5.739898 5.252875 5.460869 6.902386 3.172793 4.507601 5.030211 5.800954 4.699972 3.066903 2.514289 1.763361 1.757687 0.000000 4.876485 4.817645 3.849647 2.362361 4.610210 4.850129 6.555648 2.704801 3.970391 2.993407 3.581974 2.141946 4.440715 5.719556 3.362913 1.080684 3.841737 2.120467 5.731357 3.352675 6.024320 4.937769 2.634804 3.754434 3.288517 4.266408 4.871627 3.820647 6.449609 6.288399 5.704871 0.000000 2.766144 2.837372 4.995315 5.796163 6.603125 7.658118 8.451262 4.719989 5.698648 6.125728 5.256749 3.405750 5.258003 5.352975 2.145377 3.842100 1.080892 3.388801 7.171021 2.147550 8.635492 6.652659 5.902940 7.214136 5.446754 4.790275 6.140769 4.413687 6.353247 5.461621 4.684191 4.922595 0.000000 5.578118 2.858973 5.647168 4.709588 6.740170 7.132468 8.796105 4.665490 5.779382 5.082116 5.477841 3.404150 5.687754 6.776364 3.848184 2.141965 3.390945 1.080725 7.827785 2.150298 8.349427 6.849574 4.400089 5.923082 5.105112 5.821185 6.086233 4.724128 7.723527 7.017147 6.694538 2.437577 4.287560 0.000000 4.129768 8.898938 2.953785 4.211495 2.123051 3.207453 2.132295 3.457274 4.037814 4.778422 2.816033 4.672901 5.169691 5.172995 4.956688 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4.053021 5.757292 4.215000 6.949747 3.052548 2.456770 3.675349 5.278214 4.898462 1.761227 0.000000 4.831325 8.384913 3.388999 5.134364 5.879465 6.771779 6.182545 4.714962 2.803508 4.251741 5.769324 5.218531 2.175755 1.094746 5.274254 6.157173 6.210523 6.986448 5.489620 6.988161 6.879053 2.574713 4.601022 4.683226 6.729813 5.862369 2.525935 3.082543 0.000000 4.595677 7.268234 4.005247 5.620484 6.783973 7.773350 7.514429 5.080736 3.490617 4.734449 6.302234 5.049569 2.173366 1.093302 4.824278 5.828067 5.405277 6.330414 6.621175 6.119147 8.117321 3.766785 4.699976 5.393596 7.158910 6.285758 2.509135 2.514062 1.769523 0.000000 3.151748 7.017942 2.716661 4.748044 5.312445 6.434987 6.068949 3.903712 2.817457 4.247604 4.869972 4.076033 2.172389 1.092989 3.781046 5.175430 4.674620 5.875881 5.067476 5.638873 6.767188 3.117951 4.513716 5.013390 5.818108 4.716235 3.078484 2.522441 1.770401 1.767818 0.000000 4.915517 4.865117 3.840113 2.342673 4.681253 5.001060 6.663165 2.693222 3.952833 2.950912 3.600766 2.138664 4.454332 5.752412 3.369161 1.081506 3.857759 2.135806 5.790142 3.366121 6.185802 4.907046 2.557293 3.697441 3.309480 4.248119 4.866397 3.842842 6.470912 6.326518 5.737277 0.000000 2.785906 2.860987 5.051874 5.842289 6.612712 7.731408 8.441331 4.748646 5.793874 6.177508 5.277138 3.419540 5.378048 5.537454 2.153248 3.857613 1.081369 3.403209 7.133600 2.153704 8.690753 6.750530 5.906517 7.265223 5.514121 4.767038 6.242737 4.493019 6.558652 5.618670 4.910163 4.939113 0.000000 5.626577 2.878996 5.678056 4.730976 6.821615 7.298307 8.905743 4.686758 5.813501 5.082573 5.515988 3.419742 5.755410 6.885324 3.863206 2.153368 3.403926 1.081994 7.886445 2.154241 8.522269 6.878019 4.361720 5.904009 5.164286 5.809270 6.125356 4.800547 7.820584 7.127958 6.825167 2.466664 4.298800 0.000000 4.015787 8.870024 2.924030 4.271054 2.129469 3.236591 2.153194 3.454716 4.056684 4.847872 2.827945 4.638658 5.126230 5.054902 4.882815 5.891000 6.236398 7.063866 1.077824 7.189526 3.156402 3.903259 5.769681 5.255006 3.798626 2.665597 6.003143 5.528777 4.998981 6.077421 4.423071 6.106544 6.681966 8.011569 0.000000 7.545753 11.123250 5.380529 4.878959 3.134726 2.099381 2.153952 5.229208 5.829410 5.616726 4.484524 6.685025 7.338693 7.907380 7.629914 7.322768 8.945348 8.679509 3.140958 9.392798 1.078777 5.454245 6.633038 5.299579 4.676010 5.165385 7.790870 7.818908 7.686590 8.994924 7.722524 6.896278 9.716459 9.279584 4.169456 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526643 0.1589195 0.1511441 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.7965808032 36 36 36 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 -0.0441709166 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 589 A 568 A 568 910 589 85 85 2025.1453561873 36 36 36 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 -0.0450274198 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 589 A 568 A 568 910 589 85 85 2024.5850384562 36 36 36 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 -0.0446219814 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 589 A 568 A 568 910 589 85 85 2021.8925142146 36 36 36 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 -0.0444712901 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 589 A 568 A 568 910 589 85 85 2022.2800239825 36 36 36 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 -0.0445022848 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 589 A 568 A 568 910 589 85 85 2023.0010031317 36 36 36 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 -0.0445523801 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 589 A 568 A 568 910 589 85 85 2022.9041115268 36 36 36 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 -0.0445413068 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 589 A 568 A 568 910 589 85 85 2022.5331482384 36 36 36 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 -0.0445018218 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 589 A 568 A 568 910 589 85 85 2023.2674006771 36 36 36 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 -0.0445637286 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 589 A 568 A 568 910 589 85 85 2022.8047678609 36 36 36 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 -0.0445355403 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 589 A 568 A 568 910 589 85 85 2022.5651538400 36 36 36 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 -0.0445176570 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 589 A 568 A 568 910 589 85 85 2022.1511908614 36 36 36 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 -0.0444577978 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 589 A 568 A 568 910 589 85 85 2021.6682437990 36 36 36 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 -0.0443934820 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 589 A 568 A 568 910 589 85 85 2022.7005635984 36 36 36 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 -0.0445263931 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 589 A 568 A 568 910 589 85 85 2021.1172088899 36 36 36 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 -0.0443113543 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 589 A 568 A 568 910 589 85 85 2021.2080167390 36 36 36 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 -0.0443204488 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 589 A 568 A 568 910 589 85 85 2022.5690707014 36 36 36 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 -0.0445027949 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 589 A 568 A 568 910 589 85 85 2022.5652813808 36 36 36 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 -0.0445166998 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 589 A 568 A 568 910 589 85 85 2021.3001428093 36 36 36 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 -0.0443297666 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 589 A 568 A 568 910 589 85 85 2021.0792328617 36 36 36 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 -0.0442972933 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 589 A 568 A 568 910 589 85 85 2022.2417846493 36 36 36 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 -0.0444691647 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 589 A 568 A 568 910 589 85 85 2021.0838552225 36 36 36 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 -0.0442985306 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 589 A 568 A 568 910 589 85 85 2022.3028622003 36 36 36 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 -0.0444759634 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 589 A 568 A 568 910 589 85 85 2021.2165133298 36 36 36 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 -0.0443165171 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 589 A 568 A 568 910 589 85 85 2022.3458496784 36 36 36 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 -0.0444838107 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 589 A 568 A 568 910 589 85 85 2022.4367581927 36 36 36 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 -0.0444911660 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= 568 RedAO= T EigKep= 2.27D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.12D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44302566166 -1777.64350285867 -0.200477197007 -1777.90809179546 -0.264588936789 -1777.92265577420 -0.014563978745 -1777.93250330705 -0.009847532846 -1777.93285416314 -0.000350856094 -1777.93289167770 -0.000037514558 -1777.93289443786 -0.000002760163 -1777.93289468439 -0.000000246531 -1777.93289470997 -0.000000025576 -1777.93289471273 -0.000000002760 -1777.93289471331 -0.000000000584 -1777.93289471330 0.000000000015 -1777.93289471328 0.000000000023 -1777.93289471332 -0.000000000042 -1777.93289471 15 1.772944142247e+03 -8.271303319467e+03 2.677451604309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. -1.62923685e+00 7.77588151e-01 -7.40844103e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005454383 -0.001111944 -0.014633706 0.007428094 0.013612494 0.001388463 -0.006837199 -0.002084832 -0.013877220 0.007048499 -0.010405333 0.010299070 0.002963390 0.010947336 -0.006196364 0.011581843 -0.004388736 0.015365154 -0.010942046 -0.010537488 -0.005163498 0.013384669 0.003581227 -0.005458508 -0.010382477 0.001854313 0.007606911 -0.009483703 0.002798987 0.009623927 0.007818029 0.003202927 -0.003804631 0.001112005 0.000379916 0.001051562 -0.000551921 0.003616289 0.001900260 -0.001694154 0.001253318 -0.002969776 0.002668471 0.001334589 0.005214374 0.000750753 -0.002258740 0.004610539 0.000328459 0.003692862 -0.003456878 0.001867993 -0.000188159 0.004684593 -0.004645859 0.010327587 -0.012754885 -0.003933396 -0.006912883 -0.001104038 -0.003351090 -0.017139857 0.006857932 0.000712354 -0.000584682 -0.001011011 0.001486160 0.000476986 -0.001217192 0.000372009 -0.001480710 -0.000268403 -0.000784403 0.000450436 0.002125267 -0.001797838 0.000581835 0.000327039 -0.000979670 -0.000428180 0.001640775 0.001913725 -0.000752632 -0.000324451 -0.001692079 -0.001830350 -0.000157858 -0.000721298 0.002336792 0.000240805 0.001829383 -0.000813953 -0.001351972 -0.001384915 -0.001376341 -0.000191539 0.000120801 0.000308644 -0.000426610 0.000713827 0.000796505 0.000648464 0.000583700 0.001278622 0.000328345 -0.000047734 -0.000536844 0.000455060 0.017139857 0.005596317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93766099888 -1777.93766318039 -0.000002181512 -1777.93766316186 0.000000018530 -1777.93766320578 -0.000000043914 -1777.93766320627 -0.000000000493 -1777.93766320661 -0.000000000336 -1777.93766320652 0.000000000082 -1777.93766320652 0.000000000002 -1777.93766321 8 1.772219100665e+03 -8.229687286644e+03 2.657131675766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT225299.700S Thu Jul 15 15:54:20 2021 -1.66432932e+00 8.62196097e-01 -8.55528543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9376632 5.98E-9 5.428E-5 6.8920389,-16.8427041,9.9506652,-6.391956,-6.3856269,-2.0612071 C01 [X(C14H15Cl2N3O2)] -0.1841051 1.7866032 1.0096819 0.000004931 -0.000002430 0.000109505 -0.000035511 -0.000081811 0.000006076 0.000129654 0.000127432 0.000002161 -0.000087856 -0.000037594 -0.000070388 -0.000073567 -0.000069281 -0.000020389 -0.000118445 -0.000028135 -0.000157028 0.000078128 0.000050238 0.000060760 -0.000158652 -0.000020320 0.000057185 0.000042561 -0.000006520 0.000035892 0.000028053 -0.000036158 -0.000125865 -0.000028180 -0.000065984 0.000036032 0.000015066 -0.000020932 0.000028214 0.000002996 -0.000095626 -0.000070854 0.000016149 -0.000000174 0.000023542 -0.000046802 -0.000032624 -0.000087816 -0.000013141 0.000005628 -0.000009268 -0.000000316 0.000000774 0.000002876 -0.000000933 -0.000002015 -0.000005482 0.000049600 -0.000075647 0.000169899 0.000068006 0.000098845 0.000019218 0.000055347 0.000182062 -0.000041963 -0.000009443 -0.000023382 0.000031099 -0.000011553 0.000015846 0.000013309 0.000003095 0.000047573 0.000051706 0.000020374 0.000010332 -0.000018214 0.000025629 0.000001501 -0.000004399 -0.000005795 0.000024842 -0.000006264 -0.000000294 0.000024729 0.000009583 0.000004529 0.000020252 -0.000017956 0.000002819 -0.000002474 -0.000009862 0.000035729 0.000007869 -0.000021038 0.000022143 0.000004023 0.000012192 0.000018980 -0.000001830 0.000008704 -0.000009435 -0.000003433 0.000005246 -0.000008999 -0.000005156 -0.000018765 -0.000014866 -0.000010420 0.000002349 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-AMBITE PAULAPLA Optimization etaconazole_RR CONF32 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF32 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 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF32/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7661 1.7619 1.4141 1.4537 1.4147 1.4402 1.363 1.4516 1.3438 1.3209 1.3268 1.363 1.5364 1.541 1.5409 1.522 1.0923 1.094 1.0886 1.0882 1.0877 1.4009 1.3981 1.5281 1.0962 1.0951 1.0947 1.0933 1.093 1.3926 1.3902 1.0815 1.3884 1.0814 1.3883 1.082 1.0778 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5104 106.6964 122.4916 109.507 127.7676 102.5719 102.6039 105.2131 109.9541 111.9453 108.3919 111.2494 109.9409 103.4343 111.4939 105.796 113.862 111.3837 110.3933 104.5096 110.0105 107.6862 111.3932 113.2399 109.7928 112.477 108.5913 108.2566 108.8425 109.7304 108.8773 123.8782 118.9992 117.1203 113.0174 107.3109 108.5509 110.2628 110.4915 106.9751 111.0247 110.921 110.8618 107.9426 108.0433 107.9172 122.3525 115.6842 121.961 122.3265 118.6399 119.0314 118.6304 120.4854 120.8841 118.4535 120.6477 120.8986 110.4221 122.7514 126.822 118.8684 119.6372 121.4938 114.8901 121.7301 123.3786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 30.242 146.767 -90.7219 -13.4955 109.2606 -130.6993 -35.2484 -152.8369 86.1706 26.1678 -93.5177 146.8533 175.4943 0.6536 -92.8157 27.7105 145.7714 81.0288 -158.445 -40.3841 -0.7533 179.9687 -175.2473 5.4747 -0.3622 179.2539 0.4914 179.7329 -0.0676 -179.6766 -53.069 -173.4504 67.4993 61.445 -58.9365 -177.9868 -176.7568 62.8617 -56.1886 -48.5029 132.068 -165.9046 14.6663 74.0156 -105.4135 -7.671 111.0802 -124.5853 -128.8412 -10.09 114.2445 105.5385 -135.7103 -11.3758 62.2366 -175.991 -60.7035 178.8023 -59.4253 55.8622 -55.0549 66.7175 -177.995 -1.2789 179.2954 178.1601 -1.2656 -179.2974 0.158 1.2351 -179.3095 58.9377 178.955 -61.1673 -61.1589 58.8585 178.7361 -179.2065 -59.1892 60.6885 -179.0504 0.8472 0.4113 -179.6911 -0.3462 179.5145 -179.7995 0.0611 -179.7063 0.5432 0.3964 -179.354 179.6755 -0.5759 -0.1849 179.5637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00202 0.00249 0.00391 0.00448 0.00753 0.00889 0.01195 0.01421 0.01725 0.01787 0.02115 0.02399 0.02449 0.02530 0.02721 0.02992 0.03521 0.03667 0.03697 0.03801 0.03989 0.04179 0.04464 0.04545 0.04875 0.04929 0.05071 0.05127 0.05806 0.06199 0.06770 0.07112 0.07287 0.08323 0.08611 0.09302 0.10498 0.10621 0.10847 0.11139 0.11304 0.11664 0.11924 0.11984 0.12037 0.12343 0.13865 0.13989 0.14868 0.15268 0.15407 0.15774 0.17665 0.18191 0.19294 0.19928 0.20275 0.21215 0.21563 0.22358 0.22597 0.23712 0.24394 0.24910 0.25267 0.25298 0.26042 0.28476 0.28793 0.28991 0.30004 0.31290 0.31895 0.32545 0.32992 0.33233 0.33287 0.33413 0.33859 0.34150 0.34205 0.34799 0.35130 0.35248 0.36121 0.36353 0.36496 0.37055 0.37161 0.37399 0.37804 0.38370 0.39570 0.41692 0.42678 0.45267 0.46436 0.48629 0.50304 0.51918 0.54709 Angle between quadratic step and forces= 79.55 degrees. 1 2 3 0.01980854 0.00013517 0.00000000 0.00007707 0.00001721 0.00001721 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33746 3.32942 2.67226 2.74716 2.67348 2.72166 2.57566 2.74320 2.53942 2.49616 2.50728 2.57573 2.90340 2.91205 2.91194 2.87625 2.06419 2.06728 2.05717 2.05634 2.05554 2.64738 2.64206 2.88769 2.07160 2.06940 2.06877 2.06604 2.06545 2.63155 2.62714 2.04375 2.62375 2.04349 2.62346 2.04467 2.03679 2.03859 1.89386 1.86220 2.13788 1.91126 2.22996 1.79022 1.79078 1.83631 1.91906 1.95381 1.89180 1.94167 1.91883 1.80527 1.94594 1.84649 1.98727 1.94401 1.92673 1.82404 1.92005 1.87948 1.94418 1.97641 1.91625 1.96309 1.89528 1.88943 1.89966 1.91516 1.90027 2.16208 2.07693 2.04413 1.97253 1.87293 1.89457 1.92445 1.92844 1.86707 1.93775 1.93594 1.93490 1.88395 1.88571 1.88351 2.13545 2.01907 2.12862 2.13500 2.07066 2.07749 2.07049 2.10287 2.10983 2.06740 2.10570 2.11008 1.92723 2.14242 2.21346 2.07465 2.08806 2.12047 2.00521 2.12459 2.15336 0.52782 2.56157 -1.58340 -0.23554 1.90696 -2.28113 -0.61520 -2.66751 1.50396 0.45671 -1.63219 2.56307 3.06295 0.01141 -1.61994 0.48364 2.54419 1.41422 -2.76539 -0.70484 -0.01315 3.14105 -3.05864 0.09555 -0.00632 3.12857 0.00858 3.13693 -0.00118 -3.13595 -0.92623 -3.02728 1.17808 1.07242 -1.02864 -3.10646 -3.08499 1.09714 -0.98068 -0.84654 2.30502 -2.89558 0.25597 1.29182 -1.83981 -0.13388 1.93872 -2.17442 -2.24870 -0.17610 1.99394 1.84199 -2.36859 -0.19854 1.08623 -3.07162 -1.05948 3.12069 -1.03717 0.97498 -0.96089 1.16444 -3.10660 -0.02232 3.12929 3.10948 -0.02209 -3.12933 0.00276 0.02156 -3.12954 1.02866 3.12335 -1.06757 -1.06742 1.02727 3.11953 -3.12774 -1.03305 1.05921 -3.12502 0.01479 0.00718 -3.13620 -0.00604 3.13312 -3.13809 0.00107 -3.13647 0.00948 0.00692 -3.13032 3.13593 -0.01005 -0.00323 3.13398 -0.00010 -0.00009 -0.00016 -0.00008 -0.00005 -0.00003 -0.00013 -0.00004 -0.00013 -0.00017 -0.00011 -0.00012 0.00001 -0.00000 -0.00006 -0.00006 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00008 0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00013 0.00013 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 0.00005 0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00006 0.00005 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00113 -0.00090 -0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00104 -0.00084 0.00007 -0.00046 0.00021 0.00034 -0.00002 -0.00020 -0.00016 0.00009 -0.00006 0.00004 0.00004 -0.00008 0.00005 0.00020 -0.00025 0.00015 -0.00014 -0.00001 0.00009 -0.00010 0.00001 0.00001 0.00017 -0.00018 0.00017 0.00001 -0.00017 0.00003 0.00003 -0.00006 -0.01204 -0.01120 -0.01225 0.02343 0.02321 0.02391 -0.00557 -0.00541 -0.00574 0.01980 0.02069 0.02050 -0.00105 0.00011 -0.00928 -0.00862 -0.00830 -0.01073 -0.01006 -0.00974 -0.00019 0.00034 0.00114 0.00167 -0.00000 -0.00002 0.00017 -0.00037 -0.00011 -0.00009 -0.00868 -0.00849 -0.00860 -0.00805 -0.00786 -0.00798 -0.00753 -0.00734 -0.00745 0.00562 0.00740 0.00523 0.00701 0.00431 0.00610 -0.02601 -0.02670 -0.02649 -0.02378 -0.02447 -0.02426 -0.02504 -0.02573 -0.02552 -0.00149 -0.00067 -0.00031 -0.00239 -0.00158 -0.00121 -0.00215 -0.00133 -0.00097 0.00047 0.00147 -0.00129 -0.00028 -0.00129 -0.00112 0.00038 0.00055 -0.00108 -0.00106 -0.00129 -0.00247 -0.00245 -0.00268 -0.00248 -0.00247 -0.00269 0.00100 0.00067 0.00006 -0.00028 -0.00024 -0.00020 -0.00041 -0.00037 0.00009 0.00009 0.00042 0.00043 -0.00000 -0.00000 -0.00004 -0.00004 -0.00058 -0.00043 -0.00001 0.00021 -0.00031 -0.00057 -0.00024 -0.00005 -0.00025 -0.00035 -0.00011 -0.00028 -0.00006 -0.00004 -0.00148 -0.00086 0.00034 0.00033 -0.00014 -0.00004 0.00018 -0.00001 0.00008 0.00003 0.00003 0.00020 -0.00003 -0.00002 0.00010 0.00020 -0.00004 0.00005 -0.00002 0.00001 0.00007 0.00000 -0.00004 0.00003 0.00146 -0.00273 -0.00071 -0.00006 0.00066 0.00006 -0.00004 0.00045 -0.00065 -0.00044 0.00078 0.00014 -0.00022 0.00002 -0.00217 0.00113 0.00078 -0.00087 0.00101 -0.00164 0.00027 0.00080 -0.00011 0.00101 -0.00035 -0.00081 -0.00035 0.00098 0.00113 -0.00090 -0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00104 -0.00084 0.00007 -0.00046 0.00021 0.00034 -0.00002 -0.00020 -0.00016 0.00009 -0.00006 0.00003 0.00004 -0.00008 0.00005 0.00020 -0.00025 0.00015 -0.00014 -0.00001 0.00009 -0.00010 0.00001 0.00001 0.00017 -0.00018 0.00017 0.00001 -0.00017 0.00003 0.00003 -0.00006 -0.01204 -0.01120 -0.01225 0.02343 0.02321 0.02392 -0.00555 -0.00541 -0.00573 0.01978 0.02070 0.02048 -0.00105 0.00011 -0.00928 -0.00862 -0.00830 -0.01073 -0.01006 -0.00974 -0.00019 0.00034 0.00114 0.00167 -0.00000 -0.00002 0.00017 -0.00037 -0.00011 -0.00009 -0.00868 -0.00849 -0.00860 -0.00806 -0.00787 -0.00798 -0.00753 -0.00734 -0.00745 0.00561 0.00739 0.00524 0.00702 0.00431 0.00610 -0.02600 -0.02670 -0.02647 -0.02378 -0.02448 -0.02425 -0.02505 -0.02575 -0.02552 -0.00146 -0.00064 -0.00028 -0.00242 -0.00160 -0.00124 -0.00215 -0.00133 -0.00097 0.00047 0.00147 -0.00129 -0.00028 -0.00129 -0.00112 0.00038 0.00055 -0.00108 -0.00106 -0.00129 -0.00247 -0.00245 -0.00268 -0.00248 -0.00247 -0.00269 0.00100 0.00067 0.00006 -0.00028 -0.00024 -0.00020 -0.00041 -0.00037 0.00009 0.00009 0.00042 0.00043 -0.00000 -0.00000 -0.00004 -0.00004 3.33688 3.32899 2.67225 2.74737 2.67318 2.72109 2.57542 2.74315 2.53917 2.49581 2.50717 2.57545 2.90334 2.91201 2.91046 2.87539 2.06453 2.06761 2.05703 2.05631 2.05572 2.64737 2.64215 2.88772 2.07163 2.06960 2.06874 2.06602 2.06555 2.63175 2.62710 2.04381 2.62373 2.04350 2.62353 2.04468 2.03675 2.03863 1.89533 1.85948 2.13717 1.91120 2.23062 1.79028 1.79073 1.83676 1.91841 1.95337 1.89258 1.94181 1.91861 1.80529 1.94376 1.84762 1.98805 1.94315 1.92773 1.82239 1.92031 1.88028 1.94407 1.97742 1.91590 1.96228 1.89493 1.89041 1.90079 1.91425 1.90024 2.16208 2.07696 2.04409 1.97254 1.87397 1.89374 1.92452 1.92798 1.86728 1.93809 1.93592 1.93470 1.88380 1.88580 1.88345 2.13549 2.01911 2.12854 2.13505 2.07085 2.07724 2.07064 2.10273 2.10981 2.06749 2.10560 2.11009 1.92724 2.14258 2.21328 2.07481 2.08807 2.12029 2.00524 2.12462 2.15331 0.51578 2.55036 -1.59565 -0.21211 1.93017 -2.25721 -0.62076 -2.67291 1.49823 0.47649 -1.61150 2.58355 3.06190 0.01152 -1.62922 0.47502 2.53589 1.40349 -2.77545 -0.71458 -0.01334 3.14138 -3.05750 0.09722 -0.00632 3.12855 0.00875 3.13656 -0.00129 -3.13603 -0.93491 -3.03577 1.16949 1.06436 -1.03651 -3.11444 -3.09252 1.08981 -0.98812 -0.84093 2.31242 -2.89035 0.26300 1.29613 -1.83371 -0.15988 1.91201 -2.20089 -2.27249 -0.20059 1.96969 1.81694 -2.39434 -0.22407 1.08477 -3.07227 -1.05975 3.11827 -1.03877 0.97374 -0.96304 1.16311 -3.10757 -0.02185 3.13077 3.10819 -0.02237 -3.13062 0.00164 0.02193 -3.12900 1.02758 3.12229 -1.06886 -1.06989 1.02482 3.11686 -3.13023 -1.03551 1.05652 -3.12402 0.01545 0.00724 -3.13648 -0.00628 3.13292 -3.13850 0.00070 -3.13638 0.00957 0.00734 -3.12989 3.13593 -0.01006 -0.00327 3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000037 0.080300 0.019787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.927929e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2022.4367581927 36 36 36 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 -0.0444911660 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381634 0.000000 3.042184 6.775612 0.000000 4.593577 6.705617 2.247471 0.000000 4.475772 8.232403 2.837046 2.884484 0.000000 5.777390 9.057390 3.842801 3.173649 1.362982 0.000000 5.959184 10.286703 4.097736 4.532202 2.193275 2.262333 0.000000 3.212205 6.101309 1.414097 1.414747 2.484588 3.343209 4.348055 0.000000 4.189114 7.157257 1.453735 2.358140 3.869710 4.552602 4.821607 2.327725 0.000000 5.004396 6.987859 2.351322 1.440238 3.935998 4.249312 5.164574 2.290543 1.540934 0.000000 3.473231 6.801378 2.417258 2.394516 1.451638 2.467922 3.601978 1.536413 3.616106 3.599835 0.000000 2.780244 4.561378 2.450118 2.440579 3.824407 4.696990 5.804705 1.540990 3.162744 3.065787 2.519952 0.000000 4.216771 6.688212 2.459962 3.557214 5.222364 6.021979 6.200322 3.333160 1.522046 2.566842 4.738532 3.549780 0.000000 4.078348 7.310625 3.011563 4.745016 5.745247 6.720008 6.427266 4.199087 2.543730 3.930730 5.368196 4.421107 1.528099 0.000000 1.766107 4.011591 3.029235 3.755196 4.575941 5.660835 6.448930 2.596929 3.901601 4.220175 3.257725 1.400932 3.910411 4.363968 0.000000 4.047990 4.014965 3.593395 2.752371 4.743764 5.332596 6.788210 2.533451 3.918708 3.311485 3.470307 1.398120 4.198839 5.324758 2.388118 0.000000 2.681456 2.719176 4.358135 4.867656 5.899952 6.929980 7.825441 3.877861 5.045660 5.247140 4.521326 2.442781 4.768754 5.196162 1.392555 2.776259 0.000000 4.544834 2.729562 4.773031 4.131803 6.031906 6.659410 8.109973 3.834974 5.059035 4.537564 4.678480 2.442584 5.011937 6.037280 2.781219 1.390222 2.422592 0.000000 4.643105 9.068410 3.057928 3.817535 1.343801 2.210594 1.326797 3.296206 4.065460 4.541639 2.510483 4.658190 5.354175 5.555223 5.180822 5.756087 6.553217 7.022219 0.000000 3.983469 1.761853 5.058728 4.995213 6.503443 7.341657 8.545380 4.339572 5.514387 5.355028 5.088626 2.799579 5.239261 5.958833 2.391613 2.387284 1.388429 1.388278 7.343330 0.000000 6.473961 10.211534 4.415950 4.139671 2.094345 1.320912 1.363018 4.290300 5.022844 4.946385 3.494993 5.748345 6.511510 7.029295 6.620244 6.498506 7.951990 7.848060 2.099393 8.473509 0.000000 4.877852 8.237549 2.042312 3.004775 3.981357 4.549713 4.407993 3.095338 1.092323 2.189767 4.112627 4.159711 2.160667 2.761818 4.858255 4.957899 6.056660 6.137618 3.887933 6.591167 4.731445 0.000000 5.234195 6.341831 3.043161 2.085503 4.839189 5.173549 6.225280 2.827873 2.191121 1.093958 4.256863 3.054692 2.591300 4.102490 4.167616 2.925521 4.949020 3.944632 5.529292 4.833755 5.972974 3.003778 0.000000 6.000508 7.988091 3.151732 2.052315 4.267985 4.281373 5.154197 3.163328 2.209831 1.088610 4.247009 4.099604 3.281766 4.580345 5.290521 4.247457 6.327598 5.471955 4.802778 6.381719 4.809041 2.377238 1.785592 0.000000 4.170033 6.662095 3.341599 2.623876 2.073304 2.586607 4.239720 2.150489 4.379143 4.015676 1.088170 2.760909 5.483600 6.269497 3.621870 3.322267 4.690806 4.459668 3.332102 5.021191 3.819596 4.947133 4.537877 4.606487 0.000000 2.768170 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8.994924 7.722524 6.896278 9.716459 9.279584 4.169456 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526643 0.1589195 0.1511441 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= 568 RedAO= T EigKep= 2.27D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.12D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93766320647 -1777.93766321 1 1.772219098924e+03 -8.229687286837e+03 2.657131677701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.46D+02 6.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.11D+01 8.66D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.08D-01 4.78D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.84D-03 3.68D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.70D-06 2.71D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.66D-08 1.22D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.37D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.64D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 686 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.773 17.028 236.508 2.278 33.628 296.042 369.742 20.006 247.158 3.659 41.861 323.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93570.500S Thu Jul 15 19:10:10 2021 -1.66432871e+00 8.62195915e-01 -8.55528868e-01 3.58772968e+02 1.70281180e+01 2.36508273e+02 2.27824673e+00 3.36276520e+01 2.96041997e+02 -8.3350 -0.0005 0.0004 0.0007 4.7512 4.9381 19.5667 25.2117 38.4929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4623 24.7211 38.3440 53.3894 72.2670 75.9647 116.7047 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0.000109507 -0.000035514 -0.000081817 0.000006077 0.000129654 0.000127431 0.000002150 -0.000087866 -0.000037587 -0.000070388 -0.000073531 -0.000069299 -0.000020355 -0.000118440 -0.000028146 -0.000157017 0.000078128 0.000050235 0.000060763 -0.000158689 -0.000020325 0.000057202 0.000042576 -0.000006531 0.000035880 0.000028082 -0.000036174 -0.000125855 -0.000028171 -0.000065956 0.000036034 0.000015072 -0.000020928 0.000028212 0.000002984 -0.000095606 -0.000070862 0.000016147 -0.000000173 0.000023541 -0.000046804 -0.000032635 -0.000087813 -0.000013144 0.000005623 -0.000009276 -0.000000319 0.000000773 0.000002856 -0.000000943 -0.000002048 -0.000005459 0.000049557 -0.000075681 0.000169881 0.000068029 0.000098889 0.000019219 0.000055350 0.000182096 -0.000041981 -0.000009452 -0.000023385 0.000031100 -0.000011557 0.000015848 0.000013308 0.000003095 0.000047576 0.000051704 0.000020378 0.000010330 -0.000018212 0.000025631 0.000001502 -0.000004405 -0.000005794 0.000024842 -0.000006262 -0.000000291 0.000024729 0.000009584 0.000004531 0.000020254 -0.000017954 0.000002821 -0.000002478 -0.000009861 0.000035728 0.000007869 -0.000021035 0.000022144 0.000004027 0.000012189 0.000018980 -0.000001828 0.000008704 -0.000009433 -0.000003430 0.000005250 -0.000009002 -0.000005143 -0.000018775 -0.000014866 -0.000010422 0.000002351 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF32/o #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 etaconazole_RR CONF32 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 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2022.4367581927 36 36 36 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 -0.0444911660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381634 0.000000 3.042184 6.775612 0.000000 4.593577 6.705617 2.247471 0.000000 4.475772 8.232403 2.837046 2.884484 0.000000 5.777390 9.057390 3.842801 3.173649 1.362982 0.000000 5.959184 10.286703 4.097736 4.532202 2.193275 2.262333 0.000000 3.212205 6.101309 1.414097 1.414747 2.484588 3.343209 4.348055 0.000000 4.189114 7.157257 1.453735 2.358140 3.869710 4.552602 4.821607 2.327725 0.000000 5.004396 6.987859 2.351322 1.440238 3.935998 4.249312 5.164574 2.290543 1.540934 0.000000 3.473231 6.801378 2.417258 2.394516 1.451638 2.467922 3.601978 1.536413 3.616106 3.599835 0.000000 2.780244 4.561378 2.450118 2.440579 3.824407 4.696990 5.804705 1.540990 3.162744 3.065787 2.519952 0.000000 4.216771 6.688212 2.459962 3.557214 5.222364 6.021979 6.200322 3.333160 1.522046 2.566842 4.738532 3.549780 0.000000 4.078348 7.310625 3.011563 4.745016 5.745247 6.720008 6.427266 4.199087 2.543730 3.930730 5.368196 4.421107 1.528099 0.000000 1.766107 4.011591 3.029235 3.755196 4.575941 5.660835 6.448930 2.596929 3.901601 4.220175 3.257725 1.400932 3.910411 4.363968 0.000000 4.047990 4.014965 3.593395 2.752371 4.743764 5.332596 6.788210 2.533451 3.918708 3.311485 3.470307 1.398120 4.198839 5.324758 2.388118 0.000000 2.681456 2.719176 4.358135 4.867656 5.899952 6.929980 7.825441 3.877861 5.045660 5.247140 4.521326 2.442781 4.768754 5.196162 1.392555 2.776259 0.000000 4.544834 2.729562 4.773031 4.131803 6.031906 6.659410 8.109973 3.834974 5.059035 4.537564 4.678480 2.442584 5.011937 6.037280 2.781219 1.390222 2.422592 0.000000 4.643105 9.068410 3.057928 3.817535 1.343801 2.210594 1.326797 3.296206 4.065460 4.541639 2.510483 4.658190 5.354175 5.555223 5.180822 5.756087 6.553217 7.022219 0.000000 3.983469 1.761853 5.058728 4.995213 6.503443 7.341657 8.545380 4.339572 5.514387 5.355028 5.088626 2.799579 5.239261 5.958833 2.391613 2.387284 1.388429 1.388278 7.343330 0.000000 6.473961 10.211534 4.415950 4.139671 2.094345 1.320912 1.363018 4.290300 5.022844 4.946385 3.494993 5.748345 6.511510 7.029295 6.620244 6.498506 7.951990 7.848060 2.099393 8.473509 0.000000 4.877852 8.237549 2.042312 3.004775 3.981357 4.549713 4.407993 3.095338 1.092323 2.189767 4.112627 4.159711 2.160667 2.761818 4.858255 4.957899 6.056660 6.137618 3.887933 6.591167 4.731445 0.000000 5.234195 6.341831 3.043161 2.085503 4.839189 5.173549 6.225280 2.827873 2.191121 1.093958 4.256863 3.054692 2.591300 4.102490 4.167616 2.925521 4.949020 3.944632 5.529292 4.833755 5.972974 3.003778 0.000000 6.000508 7.988091 3.151732 2.052315 4.267985 4.281373 5.154197 3.163328 2.209831 1.088610 4.247009 4.099604 3.281766 4.580345 5.290521 4.247457 6.327598 5.471955 4.802778 6.381719 4.809041 2.377238 1.785592 0.000000 4.170033 6.662095 3.341599 2.623876 2.073304 2.586607 4.239720 2.150489 4.379143 4.015676 1.088170 2.760909 5.483600 6.269497 3.621870 3.322267 4.690806 4.459668 3.332102 5.021191 3.819596 4.947133 4.537877 4.606487 0.000000 2.768170 6.630174 2.732670 3.334743 2.068759 3.275039 3.956395 2.161514 4.124314 4.399228 1.087742 2.719750 5.037025 5.408615 2.961545 3.858765 4.190036 4.874452 2.713714 4.989634 4.128791 4.631062 4.986521 5.145324 1.770091 0.000000 5.298243 7.237620 3.379055 4.044025 5.988920 6.624212 6.840461 4.147401 2.123992 2.773022 5.595147 4.378302 1.096245 2.167291 4.860693 4.777800 5.605466 5.533285 6.136764 5.889605 7.065251 2.502882 2.612263 3.216268 6.268688 6.009109 0.000000 3.836575 5.611460 2.703331 3.539217 5.429660 6.274520 6.731271 3.196238 2.139246 2.764187 4.661931 2.931964 1.095078 2.169305 3.189683 3.429437 3.847983 4.053021 5.757292 4.215000 6.949747 3.052548 2.456770 3.675349 5.278214 4.898462 1.761227 0.000000 4.831325 8.384913 3.388999 5.134364 5.879465 6.771779 6.182545 4.714962 2.803508 4.251741 5.769324 5.218531 2.175755 1.094746 5.274254 6.157173 6.210523 6.986448 5.489620 6.988161 6.879053 2.574713 4.601022 4.683226 6.729813 5.862369 2.525935 3.082543 0.000000 4.595677 7.268234 4.005247 5.620484 6.783973 7.773350 7.514429 5.080736 3.490617 4.734449 6.302234 5.049569 2.173366 1.093302 4.824278 5.828067 5.405277 6.330414 6.621175 6.119147 8.117321 3.766785 4.699976 5.393596 7.158910 6.285758 2.509135 2.514062 1.769523 0.000000 3.151748 7.017942 2.716661 4.748044 5.312445 6.434987 6.068949 3.903712 2.817457 4.247604 4.869972 4.076033 2.172389 1.092989 3.781046 5.175430 4.674620 5.875881 5.067476 5.638873 6.767188 3.117951 4.513716 5.013390 5.818108 4.716235 3.078484 2.522441 1.770401 1.767818 0.000000 4.915517 4.865117 3.840113 2.342673 4.681253 5.001060 6.663165 2.693222 3.952833 2.950912 3.600766 2.138664 4.454332 5.752412 3.369161 1.081506 3.857759 2.135806 5.790142 3.366121 6.185802 4.907046 2.557293 3.697441 3.309480 4.248119 4.866397 3.842842 6.470912 6.326518 5.737277 0.000000 2.785906 2.860987 5.051874 5.842289 6.612712 7.731408 8.441331 4.748646 5.793874 6.177508 5.277138 3.419540 5.378048 5.537454 2.153248 3.857613 1.081369 3.403209 7.133600 2.153704 8.690753 6.750530 5.906517 7.265223 5.514121 4.767038 6.242737 4.493019 6.558652 5.618670 4.910163 4.939113 0.000000 5.626577 2.878996 5.678056 4.730976 6.821615 7.298307 8.905743 4.686758 5.813501 5.082573 5.515988 3.419742 5.755410 6.885324 3.863206 2.153368 3.403926 1.081994 7.886445 2.154241 8.522269 6.878019 4.361720 5.904009 5.164286 5.809270 6.125356 4.800547 7.820584 7.127958 6.825167 2.466664 4.298800 0.000000 4.015787 8.870024 2.924030 4.271054 2.129469 3.236591 2.153194 3.454716 4.056684 4.847872 2.827945 4.638658 5.126230 5.054902 4.882815 5.891000 6.236398 7.063866 1.077824 7.189526 3.156402 3.903259 5.769681 5.255006 3.798626 2.665597 6.003143 5.528777 4.998981 6.077421 4.423071 6.106544 6.681966 8.011569 0.000000 7.545753 11.123250 5.380529 4.878959 3.134726 2.099381 2.153952 5.229208 5.829410 5.616726 4.484524 6.685025 7.338693 7.907380 7.629914 7.322768 8.945348 8.679509 3.140958 9.392798 1.078777 5.454245 6.633038 5.299579 4.676010 5.165385 7.790870 7.818908 7.686590 8.994924 7.722524 6.896278 9.716459 9.279584 4.169456 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526643 0.1589195 0.1511441 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= 568 RedAO= T EigKep= 2.27D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.12D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93766320669 -1777.93766321 1 1.772219101713e+03 -8.229687289012e+03 2.657131677086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT849.300S Thu Jul 15 19:12:10 2021 GINC-AMBITE PAULAPLA 15-Jul-2021 0 Wavefunction etaconazole_RRCONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9376632 RMSD=4.199e-09 Dipole=-0.1841049,1.786604,1.0096817 Quadrupole=6.8920413,-16.8427086,9.9506673,-6.3919565,-6.3856277,-2.061206 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0508395513 1.0491265613 -2.2985833759 0 2.8848343248 4.4836314047 0.7237725571 0 -1.3930026229 -0.6791571555 -0.2532866504 0 -0.3192677032 -1.3403499172 1.6071014451 0 0.015876576 -3.1101653349 -0.6458257269 0 0.1897965782 -4.1487936541 0.2194617029 0 -1.4121072067 -4.6408019561 -1.3004008467 0 -0.1033498778 -0.8196782938 0.309491932 0 -2.3374346042 -0.409757479 0.8185429595 0 -1.5395860006 -0.7491003455 2.0924197619 0 0.7108800522 -1.8446904688 -0.4948364686 0 0.6502922666 0.5233067658 0.3648594439 0 -2.8401419422 1.0260900811 0.7710828727 0 -3.6033052235 1.3498390075 -0.5126045994 0 0.7554440712 1.4050274796 -0.7187094363 0 1.2829765258 0.8969644205 1.5543259147 0 1.4349563159 2.6165246448 -0.6199852082 0 1.9695308992 2.0986987479 1.6854516919 0 -0.9454174955 -3.4205813689 -1.5320296024 0 2.0301838706 2.9488059575 0.5895713312 0 -0.6834733894 -5.0375982835 -0.2189832807 0 -3.1642548413 -1.1076742702 0.6687085 0 -1.3146337004 0.1499227233 2.6737106749 0 -2.033834389 -1.483589759 2.7259143281 0 1.6532791922 -2.0255219509 0.0182899923 0 0.9202536017 -1.4504381173 -1.4867594839 0 -3.485896423 1.1746468266 1.6444010037 0 -1.9841560062 1.6989648 0.8882345177 0 -4.4695268158 0.6910262027 -0.6313250367 0 -3.9639512802 2.3818971402 -0.5026364484 0 -2.9614871433 1.2263762064 -1.3886476473 0 1.2270739428 0.2291203923 2.4031577722 0 1.4971370403 3.2815367054 -1.4704271647 0 2.4428658981 2.3642105348 2.6214908576 0 -1.255874657 -2.7480792378 -2.315011645 0 -0.7950169039 -6.0026013737 0.2501507712 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF32/o #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 etaconazole_RR CONF32 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 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2022.4367581927 36 36 36 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 -0.0444911660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381634 0.000000 3.042184 6.775612 0.000000 4.593577 6.705617 2.247471 0.000000 4.475772 8.232403 2.837046 2.884484 0.000000 5.777390 9.057390 3.842801 3.173649 1.362982 0.000000 5.959184 10.286703 4.097736 4.532202 2.193275 2.262333 0.000000 3.212205 6.101309 1.414097 1.414747 2.484588 3.343209 4.348055 0.000000 4.189114 7.157257 1.453735 2.358140 3.869710 4.552602 4.821607 2.327725 0.000000 5.004396 6.987859 2.351322 1.440238 3.935998 4.249312 5.164574 2.290543 1.540934 0.000000 3.473231 6.801378 2.417258 2.394516 1.451638 2.467922 3.601978 1.536413 3.616106 3.599835 0.000000 2.780244 4.561378 2.450118 2.440579 3.824407 4.696990 5.804705 1.540990 3.162744 3.065787 2.519952 0.000000 4.216771 6.688212 2.459962 3.557214 5.222364 6.021979 6.200322 3.333160 1.522046 2.566842 4.738532 3.549780 0.000000 4.078348 7.310625 3.011563 4.745016 5.745247 6.720008 6.427266 4.199087 2.543730 3.930730 5.368196 4.421107 1.528099 0.000000 1.766107 4.011591 3.029235 3.755196 4.575941 5.660835 6.448930 2.596929 3.901601 4.220175 3.257725 1.400932 3.910411 4.363968 0.000000 4.047990 4.014965 3.593395 2.752371 4.743764 5.332596 6.788210 2.533451 3.918708 3.311485 3.470307 1.398120 4.198839 5.324758 2.388118 0.000000 2.681456 2.719176 4.358135 4.867656 5.899952 6.929980 7.825441 3.877861 5.045660 5.247140 4.521326 2.442781 4.768754 5.196162 1.392555 2.776259 0.000000 4.544834 2.729562 4.773031 4.131803 6.031906 6.659410 8.109973 3.834974 5.059035 4.537564 4.678480 2.442584 5.011937 6.037280 2.781219 1.390222 2.422592 0.000000 4.643105 9.068410 3.057928 3.817535 1.343801 2.210594 1.326797 3.296206 4.065460 4.541639 2.510483 4.658190 5.354175 5.555223 5.180822 5.756087 6.553217 7.022219 0.000000 3.983469 1.761853 5.058728 4.995213 6.503443 7.341657 8.545380 4.339572 5.514387 5.355028 5.088626 2.799579 5.239261 5.958833 2.391613 2.387284 1.388429 1.388278 7.343330 0.000000 6.473961 10.211534 4.415950 4.139671 2.094345 1.320912 1.363018 4.290300 5.022844 4.946385 3.494993 5.748345 6.511510 7.029295 6.620244 6.498506 7.951990 7.848060 2.099393 8.473509 0.000000 4.877852 8.237549 2.042312 3.004775 3.981357 4.549713 4.407993 3.095338 1.092323 2.189767 4.112627 4.159711 2.160667 2.761818 4.858255 4.957899 6.056660 6.137618 3.887933 6.591167 4.731445 0.000000 5.234195 6.341831 3.043161 2.085503 4.839189 5.173549 6.225280 2.827873 2.191121 1.093958 4.256863 3.054692 2.591300 4.102490 4.167616 2.925521 4.949020 3.944632 5.529292 4.833755 5.972974 3.003778 0.000000 6.000508 7.988091 3.151732 2.052315 4.267985 4.281373 5.154197 3.163328 2.209831 1.088610 4.247009 4.099604 3.281766 4.580345 5.290521 4.247457 6.327598 5.471955 4.802778 6.381719 4.809041 2.377238 1.785592 0.000000 4.170033 6.662095 3.341599 2.623876 2.073304 2.586607 4.239720 2.150489 4.379143 4.015676 1.088170 2.760909 5.483600 6.269497 3.621870 3.322267 4.690806 4.459668 3.332102 5.021191 3.819596 4.947133 4.537877 4.606487 0.000000 2.768170 6.630174 2.732670 3.334743 2.068759 3.275039 3.956395 2.161514 4.124314 4.399228 1.087742 2.719750 5.037025 5.408615 2.961545 3.858765 4.190036 4.874452 2.713714 4.989634 4.128791 4.631062 4.986521 5.145324 1.770091 0.000000 5.298243 7.237620 3.379055 4.044025 5.988920 6.624212 6.840461 4.147401 2.123992 2.773022 5.595147 4.378302 1.096245 2.167291 4.860693 4.777800 5.605466 5.533285 6.136764 5.889605 7.065251 2.502882 2.612263 3.216268 6.268688 6.009109 0.000000 3.836575 5.611460 2.703331 3.539217 5.429660 6.274520 6.731271 3.196238 2.139246 2.764187 4.661931 2.931964 1.095078 2.169305 3.189683 3.429437 3.847983 4.053021 5.757292 4.215000 6.949747 3.052548 2.456770 3.675349 5.278214 4.898462 1.761227 0.000000 4.831325 8.384913 3.388999 5.134364 5.879465 6.771779 6.182545 4.714962 2.803508 4.251741 5.769324 5.218531 2.175755 1.094746 5.274254 6.157173 6.210523 6.986448 5.489620 6.988161 6.879053 2.574713 4.601022 4.683226 6.729813 5.862369 2.525935 3.082543 0.000000 4.595677 7.268234 4.005247 5.620484 6.783973 7.773350 7.514429 5.080736 3.490617 4.734449 6.302234 5.049569 2.173366 1.093302 4.824278 5.828067 5.405277 6.330414 6.621175 6.119147 8.117321 3.766785 4.699976 5.393596 7.158910 6.285758 2.509135 2.514062 1.769523 0.000000 3.151748 7.017942 2.716661 4.748044 5.312445 6.434987 6.068949 3.903712 2.817457 4.247604 4.869972 4.076033 2.172389 1.092989 3.781046 5.175430 4.674620 5.875881 5.067476 5.638873 6.767188 3.117951 4.513716 5.013390 5.818108 4.716235 3.078484 2.522441 1.770401 1.767818 0.000000 4.915517 4.865117 3.840113 2.342673 4.681253 5.001060 6.663165 2.693222 3.952833 2.950912 3.600766 2.138664 4.454332 5.752412 3.369161 1.081506 3.857759 2.135806 5.790142 3.366121 6.185802 4.907046 2.557293 3.697441 3.309480 4.248119 4.866397 3.842842 6.470912 6.326518 5.737277 0.000000 2.785906 2.860987 5.051874 5.842289 6.612712 7.731408 8.441331 4.748646 5.793874 6.177508 5.277138 3.419540 5.378048 5.537454 2.153248 3.857613 1.081369 3.403209 7.133600 2.153704 8.690753 6.750530 5.906517 7.265223 5.514121 4.767038 6.242737 4.493019 6.558652 5.618670 4.910163 4.939113 0.000000 5.626577 2.878996 5.678056 4.730976 6.821615 7.298307 8.905743 4.686758 5.813501 5.082573 5.515988 3.419742 5.755410 6.885324 3.863206 2.153368 3.403926 1.081994 7.886445 2.154241 8.522269 6.878019 4.361720 5.904009 5.164286 5.809270 6.125356 4.800547 7.820584 7.127958 6.825167 2.466664 4.298800 0.000000 4.015787 8.870024 2.924030 4.271054 2.129469 3.236591 2.153194 3.454716 4.056684 4.847872 2.827945 4.638658 5.126230 5.054902 4.882815 5.891000 6.236398 7.063866 1.077824 7.189526 3.156402 3.903259 5.769681 5.255006 3.798626 2.665597 6.003143 5.528777 4.998981 6.077421 4.423071 6.106544 6.681966 8.011569 0.000000 7.545753 11.123250 5.380529 4.878959 3.134726 2.099381 2.153952 5.229208 5.829410 5.616726 4.484524 6.685025 7.338693 7.907380 7.629914 7.322768 8.945348 8.679509 3.140958 9.392798 1.078777 5.454245 6.633038 5.299579 4.676010 5.165385 7.790870 7.818908 7.686590 8.994924 7.722524 6.896278 9.716459 9.279584 4.169456 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526643 0.1589195 0.1511441 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= 568 RedAO= T EigKep= 2.27D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.12D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93766320669 -1777.93766321 1 1.772219101713e+03 -8.229687289012e+03 2.657131677086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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 5.0029 247.82 0.0025 0.000 84 86 0.42082 85 86 -0.12985 85 87 0.53050 -1777.75380920 2 Singlet-A 5.4442 227.74 0.1686 0.000 84 86 0.14029 84 87 -0.25061 85 86 0.62552 3 Singlet-A 5.6405 219.81 0.0131 0.000 82 86 0.59489 83 86 0.28403 84 86 0.18135 4 Singlet-A 5.7414 215.95 0.0045 0.000 85 88 0.52632 85 89 0.43489 5 Singlet-A 5.7737 214.74 0.0169 0.000 82 87 0.55394 83 86 -0.11552 83 87 0.23855 84 87 0.31466 6 Singlet-A 5.8350 212.48 0.0949 0.000 81 86 0.23656 82 86 -0.13641 82 87 0.17607 83 86 0.49675 84 86 -0.27260 84 87 -0.13226 85 87 0.19670 7 Singlet-A 5.9227 209.34 0.0461 0.000 81 87 0.21110 82 86 -0.14095 83 86 0.12555 83 87 0.51211 84 86 0.16654 84 87 -0.25756 85 87 -0.21720 8 Singlet-A 6.0137 206.17 0.0109 0.000 82 89 -0.10170 84 88 0.50467 84 89 0.42325 9 Singlet-A 6.1043 203.11 0.5949 0.000 82 86 -0.24706 83 86 0.27911 83 87 -0.12025 84 86 0.23788 84 87 0.28927 85 86 0.13044 85 87 -0.23779 85 88 -0.17884 85 89 0.22917 10 Singlet-A 6.1114 202.87 0.0873 0.000 80 86 -0.14419 81 86 0.56429 82 87 -0.18707 83 86 -0.17550 83 87 0.15673 84 87 0.18034 85 86 0.11982 PT46182.400S Thu Jul 15 20:48:49 2021 GINC-AMBITE PAULAPLA 15-Jul-2021 0 Electronic spectrum etaconazole_RR CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9376632 RMSD=3.709e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0508395513 1.0491265613 -2.2985833759 0 2.8848343248 4.4836314047 0.7237725571 0 -1.3930026229 -0.6791571555 -0.2532866504 0 -0.3192677032 -1.3403499172 1.6071014451 0 0.015876576 -3.1101653349 -0.6458257269 0 0.1897965782 -4.1487936541 0.2194617029 0 -1.4121072067 -4.6408019561 -1.3004008467 0 -0.1033498778 -0.8196782938 0.309491932 0 -2.3374346042 -0.409757479 0.8185429595 0 -1.5395860006 -0.7491003455 2.0924197619 0 0.7108800522 -1.8446904688 -0.4948364686 0 0.6502922666 0.5233067658 0.3648594439 0 -2.8401419422 1.0260900811 0.7710828727 0 -3.6033052235 1.3498390075 -0.5126045994 0 0.7554440712 1.4050274796 -0.7187094363 0 1.2829765258 0.8969644205 1.5543259147 0 1.4349563159 2.6165246448 -0.6199852082 0 1.9695308992 2.0986987479 1.6854516919 0 -0.9454174955 -3.4205813689 -1.5320296024 0 2.0301838706 2.9488059575 0.5895713312 0 -0.6834733894 -5.0375982835 -0.2189832807 0 -3.1642548413 -1.1076742702 0.6687085 0 -1.3146337004 0.1499227233 2.6737106749 0 -2.033834389 -1.483589759 2.7259143281 0 1.6532791922 -2.0255219509 0.0182899923 0 0.9202536017 -1.4504381173 -1.4867594839 0 -3.485896423 1.1746468266 1.6444010037 0 -1.9841560062 1.6989648 0.8882345177 0 -4.4695268158 0.6910262027 -0.6313250367 0 -3.9639512802 2.3818971402 -0.5026364484 0 -2.9614871433 1.2263762064 -1.3886476473 0 1.2270739428 0.2291203923 2.4031577722 0 1.4971370403 3.2815367054 -1.4704271647 0 2.4428658981 2.3642105348 2.6214908576 0 -1.255874657 -2.7480792378 -2.315011645 0 -0.7950169039 -6.0026013737 0.2501507712 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF32/o #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 etaconazole_RR CONF32 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 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2022.4367581927 36 36 36 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 -0.0444911660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381634 0.000000 3.042184 6.775612 0.000000 4.593577 6.705617 2.247471 0.000000 4.475772 8.232403 2.837046 2.884484 0.000000 5.777390 9.057390 3.842801 3.173649 1.362982 0.000000 5.959184 10.286703 4.097736 4.532202 2.193275 2.262333 0.000000 3.212205 6.101309 1.414097 1.414747 2.484588 3.343209 4.348055 0.000000 4.189114 7.157257 1.453735 2.358140 3.869710 4.552602 4.821607 2.327725 0.000000 5.004396 6.987859 2.351322 1.440238 3.935998 4.249312 5.164574 2.290543 1.540934 0.000000 3.473231 6.801378 2.417258 2.394516 1.451638 2.467922 3.601978 1.536413 3.616106 3.599835 0.000000 2.780244 4.561378 2.450118 2.440579 3.824407 4.696990 5.804705 1.540990 3.162744 3.065787 2.519952 0.000000 4.216771 6.688212 2.459962 3.557214 5.222364 6.021979 6.200322 3.333160 1.522046 2.566842 4.738532 3.549780 0.000000 4.078348 7.310625 3.011563 4.745016 5.745247 6.720008 6.427266 4.199087 2.543730 3.930730 5.368196 4.421107 1.528099 0.000000 1.766107 4.011591 3.029235 3.755196 4.575941 5.660835 6.448930 2.596929 3.901601 4.220175 3.257725 1.400932 3.910411 4.363968 0.000000 4.047990 4.014965 3.593395 2.752371 4.743764 5.332596 6.788210 2.533451 3.918708 3.311485 3.470307 1.398120 4.198839 5.324758 2.388118 0.000000 2.681456 2.719176 4.358135 4.867656 5.899952 6.929980 7.825441 3.877861 5.045660 5.247140 4.521326 2.442781 4.768754 5.196162 1.392555 2.776259 0.000000 4.544834 2.729562 4.773031 4.131803 6.031906 6.659410 8.109973 3.834974 5.059035 4.537564 4.678480 2.442584 5.011937 6.037280 2.781219 1.390222 2.422592 0.000000 4.643105 9.068410 3.057928 3.817535 1.343801 2.210594 1.326797 3.296206 4.065460 4.541639 2.510483 4.658190 5.354175 5.555223 5.180822 5.756087 6.553217 7.022219 0.000000 3.983469 1.761853 5.058728 4.995213 6.503443 7.341657 8.545380 4.339572 5.514387 5.355028 5.088626 2.799579 5.239261 5.958833 2.391613 2.387284 1.388429 1.388278 7.343330 0.000000 6.473961 10.211534 4.415950 4.139671 2.094345 1.320912 1.363018 4.290300 5.022844 4.946385 3.494993 5.748345 6.511510 7.029295 6.620244 6.498506 7.951990 7.848060 2.099393 8.473509 0.000000 4.877852 8.237549 2.042312 3.004775 3.981357 4.549713 4.407993 3.095338 1.092323 2.189767 4.112627 4.159711 2.160667 2.761818 4.858255 4.957899 6.056660 6.137618 3.887933 6.591167 4.731445 0.000000 5.234195 6.341831 3.043161 2.085503 4.839189 5.173549 6.225280 2.827873 2.191121 1.093958 4.256863 3.054692 2.591300 4.102490 4.167616 2.925521 4.949020 3.944632 5.529292 4.833755 5.972974 3.003778 0.000000 6.000508 7.988091 3.151732 2.052315 4.267985 4.281373 5.154197 3.163328 2.209831 1.088610 4.247009 4.099604 3.281766 4.580345 5.290521 4.247457 6.327598 5.471955 4.802778 6.381719 4.809041 2.377238 1.785592 0.000000 4.170033 6.662095 3.341599 2.623876 2.073304 2.586607 4.239720 2.150489 4.379143 4.015676 1.088170 2.760909 5.483600 6.269497 3.621870 3.322267 4.690806 4.459668 3.332102 5.021191 3.819596 4.947133 4.537877 4.606487 0.000000 2.768170 6.630174 2.732670 3.334743 2.068759 3.275039 3.956395 2.161514 4.124314 4.399228 1.087742 2.719750 5.037025 5.408615 2.961545 3.858765 4.190036 4.874452 2.713714 4.989634 4.128791 4.631062 4.986521 5.145324 1.770091 0.000000 5.298243 7.237620 3.379055 4.044025 5.988920 6.624212 6.840461 4.147401 2.123992 2.773022 5.595147 4.378302 1.096245 2.167291 4.860693 4.777800 5.605466 5.533285 6.136764 5.889605 7.065251 2.502882 2.612263 3.216268 6.268688 6.009109 0.000000 3.836575 5.611460 2.703331 3.539217 5.429660 6.274520 6.731271 3.196238 2.139246 2.764187 4.661931 2.931964 1.095078 2.169305 3.189683 3.429437 3.847983 4.053021 5.757292 4.215000 6.949747 3.052548 2.456770 3.675349 5.278214 4.898462 1.761227 0.000000 4.831325 8.384913 3.388999 5.134364 5.879465 6.771779 6.182545 4.714962 2.803508 4.251741 5.769324 5.218531 2.175755 1.094746 5.274254 6.157173 6.210523 6.986448 5.489620 6.988161 6.879053 2.574713 4.601022 4.683226 6.729813 5.862369 2.525935 3.082543 0.000000 4.595677 7.268234 4.005247 5.620484 6.783973 7.773350 7.514429 5.080736 3.490617 4.734449 6.302234 5.049569 2.173366 1.093302 4.824278 5.828067 5.405277 6.330414 6.621175 6.119147 8.117321 3.766785 4.699976 5.393596 7.158910 6.285758 2.509135 2.514062 1.769523 0.000000 3.151748 7.017942 2.716661 4.748044 5.312445 6.434987 6.068949 3.903712 2.817457 4.247604 4.869972 4.076033 2.172389 1.092989 3.781046 5.175430 4.674620 5.875881 5.067476 5.638873 6.767188 3.117951 4.513716 5.013390 5.818108 4.716235 3.078484 2.522441 1.770401 1.767818 0.000000 4.915517 4.865117 3.840113 2.342673 4.681253 5.001060 6.663165 2.693222 3.952833 2.950912 3.600766 2.138664 4.454332 5.752412 3.369161 1.081506 3.857759 2.135806 5.790142 3.366121 6.185802 4.907046 2.557293 3.697441 3.309480 4.248119 4.866397 3.842842 6.470912 6.326518 5.737277 0.000000 2.785906 2.860987 5.051874 5.842289 6.612712 7.731408 8.441331 4.748646 5.793874 6.177508 5.277138 3.419540 5.378048 5.537454 2.153248 3.857613 1.081369 3.403209 7.133600 2.153704 8.690753 6.750530 5.906517 7.265223 5.514121 4.767038 6.242737 4.493019 6.558652 5.618670 4.910163 4.939113 0.000000 5.626577 2.878996 5.678056 4.730976 6.821615 7.298307 8.905743 4.686758 5.813501 5.082573 5.515988 3.419742 5.755410 6.885324 3.863206 2.153368 3.403926 1.081994 7.886445 2.154241 8.522269 6.878019 4.361720 5.904009 5.164286 5.809270 6.125356 4.800547 7.820584 7.127958 6.825167 2.466664 4.298800 0.000000 4.015787 8.870024 2.924030 4.271054 2.129469 3.236591 2.153194 3.454716 4.056684 4.847872 2.827945 4.638658 5.126230 5.054902 4.882815 5.891000 6.236398 7.063866 1.077824 7.189526 3.156402 3.903259 5.769681 5.255006 3.798626 2.665597 6.003143 5.528777 4.998981 6.077421 4.423071 6.106544 6.681966 8.011569 0.000000 7.545753 11.123250 5.380529 4.878959 3.134726 2.099381 2.153952 5.229208 5.829410 5.616726 4.484524 6.685025 7.338693 7.907380 7.629914 7.322768 8.945348 8.679509 3.140958 9.392798 1.078777 5.454245 6.633038 5.299579 4.676010 5.165385 7.790870 7.818908 7.686590 8.994924 7.722524 6.896278 9.716459 9.279584 4.169456 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526643 0.1589195 0.1511441 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= 970 RedAO= T EigKep= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.99D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94176146941 -1778.00539999094 -0.063638521524 -1778.00533603386 0.000063957074 -1778.00585628982 -0.000520255961 -1778.00588898788 -0.000032698055 -1778.00589279935 -0.000003811474 -1778.00589321074 -0.000000411391 -1778.00589323984 -0.000000029098 -1778.00589324456 -0.000000004717 -1778.00589324441 0.000000000149 -1778.00589324485 -0.000000000439 -1778.00589324481 0.000000000040 -1778.00589324 12 1.771907505172e+03 -8.229800272473e+03 2.657488027050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT39091.700S Thu Jul 15 22:10:43 2021 GINC-AMBITE PAULAPLA 15-Jul-2021 0 Single Point etaconazole_RR CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0058932 RMSD=6.365e-09 Dipole=-0.1733246,1.7334166,0.9802721 Quadrupole=6.8727822,-16.7152432,9.842461,-6.4635289,-6.1948767,-1.9880806 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0508395513 1.0491265613 -2.2985833759 0 2.8848343248 4.4836314047 0.7237725571 0 -1.3930026229 -0.6791571555 -0.2532866504 0 -0.3192677032 -1.3403499172 1.6071014451 0 0.015876576 -3.1101653349 -0.6458257269 0 0.1897965782 -4.1487936541 0.2194617029 0 -1.4121072067 -4.6408019561 -1.3004008467 0 -0.1033498778 -0.8196782938 0.309491932 0 -2.3374346042 -0.409757479 0.8185429595 0 -1.5395860006 -0.7491003455 2.0924197619 0 0.7108800522 -1.8446904688 -0.4948364686 0 0.6502922666 0.5233067658 0.3648594439 0 -2.8401419422 1.0260900811 0.7710828727 0 -3.6033052235 1.3498390075 -0.5126045994 0 0.7554440712 1.4050274796 -0.7187094363 0 1.2829765258 0.8969644205 1.5543259147 0 1.4349563159 2.6165246448 -0.6199852082 0 1.9695308992 2.0986987479 1.6854516919 0 -0.9454174955 -3.4205813689 -1.5320296024 0 2.0301838706 2.9488059575 0.5895713312 0 -0.6834733894 -5.0375982835 -0.2189832807 0 -3.1642548413 -1.1076742702 0.6687085 0 -1.3146337004 0.1499227233 2.6737106749 0 -2.033834389 -1.483589759 2.7259143281 0 1.6532791922 -2.0255219509 0.0182899923 0 0.9202536017 -1.4504381173 -1.4867594839 0 -3.485896423 1.1746468266 1.6444010037 0 -1.9841560062 1.6989648 0.8882345177 0 -4.4695268158 0.6910262027 -0.6313250367 0 -3.9639512802 2.3818971402 -0.5026364484 0 -2.9614871433 1.2263762064 -1.3886476473 0 1.2270739428 0.2291203923 2.4031577722 0 1.4971370403 3.2815367054 -1.4704271647 0 2.4428658981 2.3642105348 2.6214908576 0 -1.255874657 -2.7480792378 -2.315011645 0 -0.7950169039 -6.0026013737 0.2501507712