Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization pyrisoxazole_RS CONF30 octanol EM64L-G16RevC.01 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2905273/Gau-13335.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2905273/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF30/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyrisoxazole_RS CONF30 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.734 1.4247 1.4121 1.474 1.4422 1.3244 1.3284 1.5421 1.516 1.5293 1.5436 1.0893 1.0896 1.5079 1.0931 1.3887 1.3964 1.0909 1.0902 1.0896 1.3918 1.3904 1.0956 1.0895 1.0902 1.3876 1.0815 1.0838 1.3867 1.0816 1.3869 1.0837 1.3829 1.0815 1.3861 1.0818 1.3848 1.0815 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 105.8235 103.8049 106.8876 116.7464 118.0834 99.6755 108.0933 113.8468 111.4174 110.2886 112.7998 103.5317 111.541 111.3497 112.1203 110.996 107.3634 105.2949 112.9038 106.3396 112.6848 110.7698 108.657 123.0582 120.2226 116.6951 112.5579 110.8173 110.8218 107.8972 107.6636 106.8447 122.2174 119.1331 118.6311 114.4588 108.3879 109.394 108.571 108.3758 107.4305 119.5518 121.2643 119.1837 124.2398 116.0201 119.7391 120.7599 120.5881 118.6496 121.3299 119.8954 118.7743 118.642 120.9024 120.4555 119.4546 120.0159 120.5295 118.946 120.19 120.862 122.7867 116.6701 120.5429 119.5484 119.5771 120.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 46.1983 170.1788 -26.4366 96.9018 -144.0358 -44.5701 -161.0192 72.8137 -161.8803 81.6706 -44.4965 -53.9285 -175.2545 67.8939 61.6816 -59.6444 -176.496 -0.3035 -179.9288 0.0474 -179.7755 27.4724 148.2286 -91.8524 141.3818 -97.8621 22.057 -92.5464 28.2098 148.1289 -142.7723 39.0737 108.6808 -69.4733 -15.9945 165.8514 69.414 -51.5133 -169.9556 -179.5275 59.5452 -58.897 -54.2377 -175.165 66.3927 -1.6775 -125.1555 112.8827 -122.0407 114.4813 -7.4804 117.8899 -5.5881 -127.5499 -32.7729 148.8124 86.3691 -92.0456 -150.4832 31.1021 -178.1422 1.7061 0.0725 179.9208 178.5104 -1.8774 0.2421 179.8543 -177.8958 1.5303 0.5266 179.9526 177.7448 -2.4542 -0.7271 179.0738 -0.3022 179.777 179.8463 -0.0745 0.0218 179.9896 -179.4153 0.5526 0.3703 179.865 -179.4328 0.0619 0.2508 -179.9329 -179.8281 -0.0118 179.7367 -0.3919 -0.231 179.6404 -179.93 0.1986 0.5787 -179.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1634.3911278231 37 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= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.58D-07 NBFU= 548 Berny optimization. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00150 0.00264 0.00507 0.01092 0.01138 0.01534 0.01623 0.02130 0.02200 0.02227 0.02240 0.02252 0.02267 0.02273 0.02277 0.02279 0.02292 0.02295 0.02373 0.02421 0.02438 0.02571 0.03106 0.03895 0.04590 0.04969 0.05022 0.05425 0.05570 0.05697 0.06830 0.07108 0.07342 0.07938 0.08060 0.08704 0.08795 0.11510 0.14281 0.15371 0.15699 0.15793 0.15989 0.15997 0.15998 0.16004 0.16006 0.16018 0.16027 0.16056 0.16110 0.16251 0.16292 0.16886 0.19083 0.19455 0.20663 0.21949 0.22018 0.23272 0.23308 0.24317 0.24552 0.24995 0.25318 0.26823 0.27769 0.29541 0.30092 0.31398 0.32907 0.34118 0.34360 0.34541 0.34643 0.34776 0.34810 0.34885 0.34890 0.34981 0.35243 0.35505 0.35541 0.35557 0.35710 0.35798 0.35801 0.35832 0.36157 0.37801 0.39044 0.40433 0.43241 0.43354 0.43554 0.46083 0.46788 0.47199 0.47627 0.47928 0.48294 0.50464 0.57457 0.59498 -1.85191790e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D97 D98 D99 D100 3.34402 2.76987 2.72528 2.82856 2.74876 2.52509 2.53549 2.92344 2.88381 2.90277 2.92772 2.05960 2.05863 2.85751 2.06432 2.63544 2.65164 2.06299 2.06272 2.06367 2.64255 2.63826 2.07266 2.06389 2.06303 2.63519 2.04531 2.04876 2.63053 2.04735 2.63601 2.05093 2.62423 2.04805 2.63091 2.04661 2.62601 2.04656 2.05194 1.85661 1.79875 1.84230 2.03720 2.05324 1.72693 1.88187 1.98229 1.95644 1.92291 1.97856 1.81016 1.95442 1.93053 1.95643 1.92143 1.89057 1.83963 1.95238 1.84655 1.97693 1.93437 1.90902 2.15115 2.09268 2.03933 1.95807 1.91821 1.92540 1.88882 1.88884 1.88247 2.10830 2.09720 2.07718 1.97967 1.88191 1.89530 1.91112 1.90108 1.89297 2.08523 2.11466 2.08330 2.17041 2.02522 2.08755 2.10856 2.08712 2.08749 2.11162 2.09242 2.07914 2.07429 2.10923 2.09967 2.07545 2.10557 2.10216 2.07202 2.10633 2.10481 2.14387 2.03283 2.10649 2.07986 2.08181 2.12150 0.73351 2.87921 -0.31551 1.84014 -2.36578 -0.81715 -2.85539 1.21999 -2.82693 1.41802 -0.78979 -0.92415 -3.04349 1.19194 1.06120 -1.05814 -3.10589 -0.00271 -3.13951 -0.00027 -3.14105 0.61264 2.72566 -1.44692 2.59312 -1.57705 0.53356 -1.46933 0.64368 2.75428 -2.35209 0.79784 2.04845 -1.08480 -0.14210 3.00783 1.19764 -0.90467 -2.97823 3.11653 1.01421 -1.05935 -0.95828 -3.06059 1.14903 -0.19834 -2.33831 1.79162 -2.30999 1.83322 -0.32004 1.86753 -0.27245 -2.42570 -0.66585 2.51029 1.41026 -1.69678 -2.70579 0.47035 -3.13200 0.00985 0.00149 -3.13985 3.13586 -0.01069 0.00208 3.13872 -3.10426 0.04283 0.00317 -3.13292 3.09869 -0.04649 -0.00897 3.12903 -0.00419 3.14034 3.13715 -0.00150 0.00450 -3.13816 3.14058 -0.00207 0.00689 3.14015 -3.13114 0.00212 0.00369 -3.13875 -3.14083 -0.00008 3.14072 -0.00667 0.00019 3.13599 3.13683 0.00104 0.00356 -3.13223 -0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00004 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00006 -0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00006 -0.00003 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00002 0.00006 0.00003 -0.00001 0.00007 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00003 -0.00008 -0.00006 -0.00003 -0.00001 0.00009 0.00005 0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00007 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 0.00012 -0.00015 -0.00016 -0.00015 -0.00005 -0.00007 -0.00006 -0.00004 -0.00007 -0.00006 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 0.00007 0.00003 0.00006 0.00002 0.00006 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00011 0.00010 0.00011 0.00013 0.00012 0.00012 0.00012 0.00011 0.00012 0.00005 0.00006 0.00004 0.00006 0.00004 0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 3.34400 2.76984 2.72527 2.82858 2.74877 2.52509 2.53550 2.92345 2.88380 2.90278 2.92775 2.05960 2.05862 2.85750 2.06432 2.63543 2.65164 2.06298 2.06272 2.06367 2.64256 2.63826 2.07266 2.06388 2.06303 2.63519 2.04531 2.04876 2.63052 2.04735 2.63601 2.05093 2.62423 2.04805 2.63091 2.04661 2.62601 2.04656 2.05194 1.85659 1.79873 1.84231 2.03720 2.05323 1.72693 1.88187 1.98228 1.95646 1.92290 1.97856 1.81015 1.95441 1.93055 1.95643 1.92142 1.89058 1.83963 1.95240 1.84654 1.97691 1.93438 1.90902 2.15115 2.09268 2.03933 1.95806 1.91820 1.92540 1.88883 1.88885 1.88248 2.10830 2.09720 2.07718 1.97966 1.88191 1.89530 1.91113 1.90108 1.89297 2.08523 2.11466 2.08330 2.17041 2.02522 2.08754 2.10856 2.08712 2.08750 2.11161 2.09243 2.07914 2.07429 2.10922 2.09967 2.07545 2.10557 2.10216 2.07202 2.10633 2.10480 2.14387 2.03282 2.10649 2.07986 2.08181 2.12150 0.73363 2.87932 -0.31566 1.83997 -2.36593 -0.81720 -2.85546 1.21993 -2.82697 1.41795 -0.78985 -0.92411 -3.04347 1.19196 1.06121 -1.05814 -3.10590 -0.00273 -3.13949 -0.00026 -3.14106 0.61260 2.72560 -1.44695 2.59309 -1.57710 0.53354 -1.46937 0.64363 2.75427 -2.35202 0.79787 2.04851 -1.08478 -0.14204 3.00785 1.19766 -0.90466 -2.97821 3.11653 1.01422 -1.05934 -0.95826 -3.06057 1.14906 -0.19822 -2.33821 1.79173 -2.30987 1.83334 -0.31991 1.86765 -0.27233 -2.42558 -0.66580 2.51035 1.41031 -1.69672 -2.70575 0.47041 -3.13205 0.00982 0.00148 -3.13984 3.13591 -0.01067 0.00210 3.13870 -3.10427 0.04284 0.00315 -3.13292 3.09870 -0.04652 -0.00894 3.12902 -0.00420 3.14034 3.13712 -0.00152 0.00450 -3.13815 3.14057 -0.00208 0.00688 3.14013 -3.13112 0.00214 0.00369 -3.13873 -3.14083 -0.00006 3.14073 -0.00666 0.00020 3.13599 3.13682 0.00104 0.00357 -3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000378 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.007791e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4658 1.4422 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3758 103.061 105.5561 116.7228 117.6417 98.946 107.8233 113.5767 112.0959 110.1746 113.3631 103.7145 111.9798 110.6113 112.0955 110.0899 108.3215 105.4032 111.8629 105.7994 113.2695 110.8314 109.3786 123.2518 119.9017 116.8448 112.1891 109.9054 110.3176 108.2212 108.2226 107.8576 120.7967 120.1606 119.0137 113.4265 107.8254 108.5927 109.4994 108.9241 108.459 119.4749 121.1609 119.3642 124.3554 116.0363 119.6077 120.8117 119.5833 119.6042 120.9867 119.887 119.126 118.848 120.8497 120.3021 118.9145 120.6405 120.445 118.7177 120.6836 120.5969 122.8346 116.4727 120.6927 119.167 119.2789 121.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 42.027 164.9663 -18.0776 105.432 -135.5492 -46.8194 -163.6015 69.9003 -161.9713 81.2466 -45.2516 -52.9497 -174.3794 68.2932 60.8025 -60.6272 -177.9546 -0.1552 -179.8807 -0.0154 -179.9689 35.1019 156.1688 -82.9026 148.5751 -90.358 30.5706 -84.1866 36.8802 157.8089 -134.7651 45.7128 117.3674 -62.1547 -8.1418 172.3361 68.6197 -51.834 -170.6401 178.5638 58.1101 -60.696 -54.9054 -175.3592 65.8348 -11.3638 -133.9754 102.6523 -132.3528 105.0356 -18.3367 107.0016 -15.61 -138.9823 -38.1504 143.8291 80.8022 -97.2183 -155.0302 26.9492 -179.4505 0.5642 0.0852 -179.9001 179.6713 -0.6124 0.1192 179.8355 -177.8612 2.4542 0.1817 -179.5029 177.5419 -2.6639 -0.5137 179.2805 -0.2403 179.9283 179.7452 -0.0862 0.2576 -179.8034 179.9421 -0.1189 0.3948 179.9173 -179.4009 0.1216 0.2113 -179.8371 -179.9563 -0.0047 179.9501 -0.382 0.011 179.6788 179.7272 0.0597 0.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411372132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.734255 0.000000 7.216465 1.424733 0.000000 8.209361 5.370889 4.105493 0.000000 7.777147 2.281413 1.474023 3.770735 0.000000 6.737692 2.350855 2.305408 4.381563 1.542106 0.000000 6.021023 1.412071 2.262952 5.402172 2.423773 1.543583 0.000000 8.209522 3.603007 2.420497 2.405155 1.515954 2.526563 3.686402 0.000000 9.061165 2.939892 2.516769 4.932031 1.529275 2.520368 3.228491 2.536444 0.000000 4.514162 2.434174 3.156865 5.659010 3.572916 2.540052 1.507935 4.508130 4.646800 0.000000 8.314048 2.302975 1.442226 4.671880 2.483189 3.656004 3.523092 3.150516 2.925799 4.425685 0.000000 9.471060 4.798042 3.657130 2.769230 2.554089 3.540098 4.856838 1.388707 2.898620 5.785490 4.115163 0.000000 7.549897 4.055754 2.821043 1.324368 2.525656 3.168785 4.114386 1.396350 3.827035 4.494271 3.568363 2.370775 0.000000 3.990139 2.887908 3.242490 5.296992 4.014876 3.361222 2.539444 4.655256 5.299733 1.391796 4.343333 6.021842 4.258285 0.000000 3.985824 3.653314 4.485475 6.683052 4.681033 3.369851 2.499701 5.594726 5.622852 1.390395 5.772490 6.775869 5.600203 2.392658 0.000000 10.025949 5.988311 4.748055 2.380455 3.814111 4.683104 6.021722 2.398934 4.280948 6.761644 5.130490 1.387635 2.700705 6.822818 7.726376 0.000000 2.701617 4.251670 4.590449 6.045682 5.330262 4.572236 3.811130 5.810745 6.656746 2.415425 5.629616 7.153525 5.202529 1.386718 2.767426 7.811613 0.000000 2.700935 4.812155 5.547693 7.298953 5.853789 4.580763 3.788697 6.593499 6.920267 2.421123 6.803620 7.803536 6.356047 2.778703 1.386854 8.617182 2.410187 0.000000 9.414271 6.181293 4.883651 1.328387 4.249133 4.986279 6.205330 2.735445 5.093846 6.662954 5.322718 2.382769 2.274849 6.469957 7.642924 1.382898 7.285584 8.351377 0.000000 1.734017 5.038384 5.576155 7.002687 6.111569 5.062436 4.287183 6.672767 7.352046 2.780156 6.729585 7.957463 6.171049 2.394707 2.387486 8.643036 1.386104 1.384813 8.177697 0.000000 7.354265 3.121449 3.230577 5.067377 2.190499 1.089322 2.198997 3.104469 2.575873 3.247386 4.456575 3.772239 3.959565 4.280767 3.738379 4.948227 5.417852 4.998909 5.460960 5.705226 0.000000 6.178396 3.083234 2.831542 3.850705 2.188361 1.089649 2.185244 2.564894 3.414136 2.545851 4.237221 3.604459 2.782928 3.133638 3.260390 4.497203 4.147408 4.246288 4.559375 4.604044 1.755682 0.000000 6.448299 2.014294 3.122648 6.389056 3.120545 2.185014 1.093128 4.501755 3.482775 2.126835 4.204985 5.527196 5.103457 3.367458 2.611023 6.771095 4.512939 3.980782 7.096995 4.745174 2.345191 2.955842 0.000000 9.867294 3.551677 2.889244 5.018182 2.192857 3.490550 4.131932 2.783807 1.090873 5.508363 2.775614 2.879578 4.047416 5.991358 6.583812 4.159215 7.356229 7.851230 5.044506 8.174030 3.640549 4.291663 4.443501 0.000000 8.993683 2.621530 2.731203 5.852008 2.170759 2.765133 2.983681 3.478547 1.090186 4.484183 3.074713 3.981295 4.658778 5.274914 5.382412 5.364577 6.643150 6.731721 6.126396 7.260954 2.742525 3.814291 2.948914 1.763363 0.000000 9.490705 3.805622 3.445509 5.190785 2.170366 2.759772 3.757038 2.849644 1.089590 5.143606 3.988275 2.827633 4.215600 5.931584 5.937134 4.166845 7.236855 7.242590 5.153012 7.799432 2.408750 3.555494 3.877347 1.760261 1.750469 0.000000 9.058773 2.566516 2.142173 5.530687 2.833988 4.009249 3.822238 3.719003 2.683481 4.945614 1.095630 4.470544 4.421530 5.091068 6.207883 5.603304 6.420719 7.346753 6.019236 7.424357 4.607611 4.789944 4.249436 2.380258 2.584834 3.757363 0.000000 8.891085 3.252032 2.063568 4.075786 2.724887 4.107711 4.308104 2.849663 3.178196 5.166420 1.089485 3.609545 3.181638 4.973620 6.524052 4.436748 6.199166 7.510926 4.597901 7.358042 4.890468 4.542277 5.067263 2.770457 3.629226 4.136873 1.774177 0.000000 8.050583 2.604029 2.076726 5.198665 3.403161 4.358900 3.918579 4.029413 3.963629 4.541427 1.090209 5.081781 4.158040 4.209964 5.901862 5.992883 5.375921 6.795114 6.000842 6.559531 5.246615 4.848325 4.613754 3.843044 3.972519 5.034039 1.772588 1.757021 0.000000 10.148108 5.018904 4.047520 3.850469 2.798611 3.779523 5.083912 2.158044 2.548165 6.205882 4.402970 1.081524 3.370459 6.628364 7.135404 2.135135 7.834631 8.271303 3.361843 8.569384 3.755902 4.075306 5.569314 2.444540 3.610363 2.207618 4.496801 3.991506 5.454960 0.000000 6.608235 3.611263 2.529702 2.046435 2.722387 3.098661 3.681245 2.150771 4.192775 3.778365 3.403637 3.361917 1.083796 3.309949 4.934050 3.783937 4.196349 5.577547 3.238274 5.252652 4.066010 2.644238 4.750470 4.517872 4.832156 4.728879 4.379748 3.244812 3.755111 4.285239 0.000000 4.830220 2.621074 2.627019 4.733635 3.654924 3.437849 2.767811 4.177412 4.975188 2.153838 3.533021 5.564896 3.696850 1.081605 3.381227 6.326371 2.128636 3.860125 5.932803 3.367603 4.478714 3.296998 3.730238 5.500827 5.041278 5.731882 4.397860 4.084870 3.303979 6.225001 2.699636 0.000000 4.832695 3.967899 4.902737 7.226007 4.866683 3.449432 2.691716 5.889869 5.566027 2.147021 6.186039 6.946222 6.114727 3.378895 1.083726 7.975410 3.851059 2.131846 8.057256 3.364949 3.498817 3.512747 2.394658 6.594801 5.228986 5.735422 6.465022 6.965776 6.437398 7.156975 5.594161 4.285091 0.000000 11.045743 6.928020 5.715653 3.350116 4.702564 5.567303 6.953713 3.386581 4.919579 7.760088 6.005997 2.153289 3.781630 7.881717 8.680043 1.081501 8.873693 9.594115 2.144342 9.670170 5.689108 5.426048 7.629704 4.697545 6.007247 4.648979 6.366777 5.269351 6.903968 2.470487 4.864407 7.399299 8.858595 0.000000 2.849734 4.905533 5.058421 6.128072 5.924828 5.366354 4.680824 6.236025 7.308753 3.393570 5.931839 7.575777 5.436282 2.143376 3.849193 8.106218 1.081775 3.390965 7.427754 2.148234 6.286986 4.892714 5.459830 7.903160 7.361643 7.950761 6.811730 6.399045 5.541489 8.344585 4.374992 2.446491 4.932814 9.178533 0.000000 2.854986 5.749078 6.543046 8.204813 6.744068 5.376767 4.644376 7.492678 7.728111 3.398040 7.816514 8.640930 7.298632 3.860146 2.145095 9.447145 3.393087 1.081482 9.210368 2.150307 5.633044 5.040471 4.660562 8.705444 7.498674 7.956525 8.307041 8.537653 7.834563 9.061319 6.569325 4.941592 2.452409 10.387832 4.288439 0.000000 10.034809 7.227688 5.919127 2.057384 5.331988 6.023135 7.239452 3.819214 6.156331 7.607144 6.300967 3.374004 3.242512 7.330099 8.548100 2.147459 8.032274 9.164165 1.084146 8.915911 6.478137 5.520237 8.145679 6.058904 7.198758 6.174745 7.016897 5.513634 6.918233 4.268379 4.099254 6.790909 8.992158 2.482022 8.084431 10.000462 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681737 0.1621932 0.1420222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.756099 0.000000 7.404490 1.465752 0.000000 8.813956 5.463668 4.157694 0.000000 7.948779 2.319587 1.496809 3.794768 0.000000 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1.769165 1.764965 0.000000 9.160281 2.551412 2.141812 5.599917 2.839045 4.011261 3.800606 3.721622 2.687560 4.976742 1.096805 4.383026 4.502723 5.189690 6.201532 5.530257 6.525120 7.365915 6.017810 7.483667 4.680127 4.725753 4.132857 2.359102 2.599225 3.763368 0.000000 9.196390 3.279982 2.069117 4.161895 2.750676 4.124922 4.361414 2.865196 3.222388 5.333647 1.092161 3.515313 3.293981 5.209559 6.684450 4.351055 6.468912 7.718355 4.593929 7.605475 4.935412 4.489735 5.030736 2.808046 3.671456 4.175812 1.787596 0.000000 8.267672 2.608656 2.078521 5.304607 3.428166 4.366144 3.971875 4.060437 3.985734 4.675664 1.091706 5.026439 4.280229 4.405045 6.018900 5.947687 5.582265 6.940878 6.028888 6.735928 5.304180 4.747690 4.618574 3.850747 3.981340 5.057290 1.780861 1.771913 0.000000 10.509309 5.029060 4.013361 3.872688 2.813300 3.908534 5.133502 2.162980 2.551578 6.375376 4.284194 1.082332 3.382839 6.815682 7.352988 2.143879 8.086251 8.548191 3.376273 8.853375 3.900779 4.305826 5.496415 2.349906 3.623311 2.297771 4.343268 3.837890 5.341965 0.000000 7.029110 3.719625 2.628301 2.057337 2.726260 2.986902 3.768491 2.155812 4.223813 4.030203 3.591083 3.373468 1.084157 3.612114 5.219143 3.798369 4.555486 5.920751 3.256458 5.621101 3.874368 2.389588 4.799953 4.600253 4.846699 4.707235 4.531873 3.445806 3.975030 4.295621 0.000000 4.878365 2.604109 2.735286 5.001449 3.714184 3.327369 2.731257 4.339339 5.001569 2.150614 3.730513 5.732033 3.927769 1.083412 3.390123 6.540162 2.145118 3.876064 6.191044 3.380873 4.343488 3.039864 3.721383 5.581975 4.984051 5.730938 4.530480 4.331171 3.526028 6.352433 2.954401 0.000000 4.876762 3.981880 5.023660 7.569752 4.951503 3.570416 2.721910 6.098925 5.465977 2.153376 6.256604 7.186875 6.386186 3.394273 1.085305 8.290554 3.873906 2.144161 8.418250 3.377483 3.546845 3.766878 2.414415 6.494713 4.994208 5.622930 6.412402 7.076569 6.515258 7.349588 5.836892 4.290394 0.000000 11.627569 6.967015 5.700012 3.368674 4.726407 5.682638 7.052754 3.398519 4.944727 8.031619 5.916924 2.160818 3.797891 8.178250 9.036339 1.083782 9.277725 10.047435 2.149832 10.138580 5.765433 5.652799 7.617608 4.673521 6.035063 4.716692 6.254180 5.141114 6.819019 2.480998 4.881190 7.609821 9.183840 0.000000 2.869330 4.908202 5.209899 6.605118 6.051845 5.326668 4.685517 6.517897 7.369811 3.409664 6.158472 7.894130 5.814952 2.155759 3.871647 8.517101 1.083017 3.406525 7.911025 2.153885 6.170711 4.762904 5.494909 8.027624 7.302565 7.986663 6.959849 6.710059 5.783351 8.607767 4.743401 2.479207 4.956876 9.598554 0.000000 2.872105 5.760849 6.701600 8.709921 6.878622 5.477543 4.678953 7.797538 7.689894 3.411559 7.949574 9.002114 7.689697 3.875631 2.158811 9.920288 3.407928 1.082991 9.749149 2.153124 5.631786 5.251917 4.707142 8.685360 7.307722 7.904854 8.311008 8.739321 7.970858 9.363402 6.915380 4.959031 2.475877 10.883806 4.298713 0.000000 10.753795 7.305574 5.943997 2.068367 5.359078 6.074311 7.369302 3.836173 6.198157 7.942672 6.312703 3.389229 3.260121 7.702351 8.984554 2.155652 8.541241 9.720433 1.085838 9.502122 6.436875 5.625044 8.193946 6.102536 7.234492 6.212511 7.014682 5.507059 6.945327 4.285125 4.119922 7.066190 9.388925 2.489765 8.617801 10.601915 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091981 0.1483744 0.1329180 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.6341857851 37 37 37 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 -0.0408692951 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.3628254835 37 37 37 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 -0.0409837223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.7529974551 37 37 37 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 -0.0408896883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.1873343974 37 37 37 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 -0.0408635884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1617.9693467271 37 37 37 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 -0.0408014529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.2081386272 37 37 37 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 -0.0407155629 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9700558129 37 37 37 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 -0.0407009498 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.7796933265 37 37 37 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 -0.0405653100 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.9872868753 37 37 37 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 -0.0406205972 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1614.1140511083 37 37 37 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 -0.0406313439 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.8026969956 37 37 37 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 -0.0405442009 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.0396542266 37 37 37 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 -0.0405594073 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.7077960283 37 37 37 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 -0.0405907933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.2223833539 37 37 37 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 -0.0405771548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.5286835236 37 37 37 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 -0.0406149404 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.0972303751 37 37 37 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 -0.0406171609 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.4231793335 37 37 37 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 -0.0406511263 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.0208587571 37 37 37 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 -0.0406247428 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1485140255 37 37 37 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 -0.0406355603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.61847624557 -1264.83448196306 -0.216005717499 -1265.07875020490 -0.244268241835 -1265.08785830729 -0.009108102395 -1265.09101537186 -0.003157064563 -1265.09124150996 -0.000226138106 -1265.09126373614 -0.000022226176 -1265.09126445513 -0.000000718988 -1265.09126461199 -0.000000156865 -1265.09126461989 -0.000000007903 -1265.09126462229 -0.000000002392 -1265.09126462233 -0.000000000049 -1265.09126462229 0.000000000044 -1265.09126462245 -0.000000000159 -1265.09126462239 0.000000000058 -1265.09126462 15 1.260991792386e+03 -6.234576095615e+03 2.074145456219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. -1.99589670e+00 -1.42236138e+00 -1.32912834e+00 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015018750 -0.001752585 -0.002538687 0.005833421 -0.018786959 -0.007048512 -0.001220885 0.012220130 -0.010093117 -0.010383090 0.004027929 -0.006877815 0.002646987 0.004479165 0.005750233 -0.002283420 0.002575686 0.006638918 -0.006667123 -0.003634834 0.010826623 0.000837761 0.000205464 0.000695040 0.005503634 -0.001873955 0.001912588 0.001494674 -0.001353695 0.000082111 0.004371924 0.000631784 -0.007351341 0.004735208 -0.000877704 0.003041183 -0.002934317 -0.009357938 -0.002141829 0.002009811 0.003102872 -0.003518064 0.001587897 -0.001758158 0.004492331 0.002690326 0.002902478 0.001772753 -0.001163997 0.001771674 -0.004800305 -0.002044620 -0.002330963 0.004000276 0.002859560 0.009741476 0.002226358 0.007468863 0.000973010 0.001368048 0.000591633 -0.000234519 0.000310255 -0.000154779 -0.000414831 -0.001462438 0.000595083 0.000020017 -0.000993040 0.000004863 0.000796327 -0.001127574 -0.001506574 -0.001758356 -0.000909457 -0.000512045 0.000862914 0.001452623 0.000433246 -0.001600319 0.001961329 -0.000169858 0.002157722 0.000619658 -0.001585339 -0.001349437 -0.000405136 0.000469597 -0.000470253 0.000242536 0.000088562 -0.000920822 0.000565299 0.002262977 -0.000141694 0.000279805 0.000864031 -0.000320630 0.001025926 0.000952098 0.001208640 0.000578574 -0.000996308 0.000193868 -0.000734525 -0.001361687 -0.000462132 0.000453168 -0.000299362 0.001528631 -0.000293797 0.018786959 0.004219286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09447697758 -1265.09474591946 -0.000268941880 -1265.09474698297 -0.000001063508 -1265.09474890747 -0.000001924499 -1265.09474897151 -0.000000064037 -1265.09474898887 -0.000000017359 -1265.09474898956 -0.000000000692 -1265.09474898972 -0.000000000159 -1265.09474898963 0.000000000083 -1265.09474898976 -0.000000000126 -1265.09474899 10 1.260449734840e+03 -6.191661862245e+03 2.053011838853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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) PT132172.299S Sun Nov 28 10:59:31 2021 -2.01580763e+00 -1.55489425e+00 -1.33740940e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.094749 5.216E-9 3.534E-6 0.3305791,-5.0044917,4.6739126,4.8718438,2.3591199,-1.0327857 C01 [X(C16H17Cl1N2O1)] 2.4205472 0.2399081 1.534026 0.000001949 0.000001832 -0.000005338 0.000007989 0.000007757 0.000001189 -0.000007505 -0.000011122 -0.000003313 -0.000004852 -0.000000661 -0.000004648 0.000000669 0.000004043 0.000003779 -0.000003798 0.000010263 0.000008002 -0.000003098 -0.000009140 -0.000003748 0.000001602 -0.000001396 0.000002070 0.000004860 -0.000002400 0.000005746 0.000000222 0.000001343 -0.000000295 0.000005420 0.000002322 -0.000003692 0.000000121 -0.000003223 0.000003619 -0.000000161 -0.000001285 0.000001926 -0.000001905 0.000002373 -0.000003714 -0.000003077 0.000001753 0.000000517 -0.000001345 0.000001025 0.000000328 0.000005100 0.000002205 -0.000003700 0.000003513 0.000001308 -0.000002141 0.000008753 0.000003808 0.000006079 -0.000007988 -0.000001238 -0.000004418 -0.000001074 -0.000001468 -0.000000755 -0.000001096 -0.000002329 -0.000003092 -0.000002282 0.000000465 -0.000002374 -0.000002248 0.000000983 0.000002930 -0.000003640 -0.000001015 0.000001505 -0.000002586 -0.000000627 0.000002731 0.000000762 -0.000001596 0.000002512 0.000001804 -0.000000393 0.000002964 0.000002004 -0.000000898 0.000001705 0.000000540 -0.000001709 0.000002372 0.000002443 -0.000000407 -0.000000197 0.000002628 0.000000147 -0.000001560 -0.000002920 -0.000000536 -0.000001936 0.000000422 -0.000000430 0.000003123 0.000001188 0.000000875 -0.000003910 -0.000003457 0.000000167 -0.000004132 0.000001044 -0.000000798 -0.000000134 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization pyrisoxazole_RS CONF30 octanol EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF30/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4658 1.4422 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3758 103.061 105.5561 116.7228 117.6417 98.946 107.8233 113.5767 112.0959 110.1746 113.3631 103.7145 111.9798 110.6113 112.0955 110.0899 108.3215 105.4032 111.8629 105.7994 113.2695 110.8314 109.3786 123.2518 119.9017 116.8448 112.1891 109.9054 110.3176 108.2212 108.2226 107.8576 120.7967 120.1606 119.0137 113.4265 107.8254 108.5927 109.4994 108.9241 108.459 119.4749 121.1609 119.3642 124.3554 116.0363 119.6077 120.8117 119.5833 119.6042 120.9867 119.887 119.126 118.848 120.8497 120.3021 118.9145 120.6405 120.445 118.7177 120.6836 120.5969 122.8346 116.4727 120.6927 119.167 119.2789 121.5532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 42.027 164.9663 -18.0776 105.432 -135.5492 -46.8194 -163.6015 69.9003 -161.9713 81.2466 -45.2516 -52.9497 -174.3794 68.2932 60.8025 -60.6272 -177.9546 -0.1552 -179.8807 -0.0154 -179.9689 35.1019 156.1688 -82.9026 148.5751 -90.358 30.5706 -84.1866 36.8802 157.8089 -134.7651 45.7128 117.3674 -62.1547 -8.1418 172.3361 68.6197 -51.834 -170.6401 178.5638 58.1101 -60.696 -54.9054 -175.3592 65.8348 -11.3638 -133.9754 102.6523 -132.3528 105.0356 -18.3367 107.0016 -15.61 -138.9823 -38.1504 143.8291 80.8022 -97.2183 -155.0302 26.9492 -179.4505 0.5642 0.0852 -179.9001 179.6713 -0.6124 0.1192 179.8355 -177.8612 2.4542 0.1817 -179.5029 177.5419 -2.6639 -0.5137 179.2805 -0.2403 179.9283 179.7452 -0.0862 0.2576 -179.8034 179.9421 -0.1189 0.3948 179.9173 -179.4009 0.1216 0.2113 -179.8371 -179.9563 -0.0047 179.9501 -0.382 0.011 179.6788 179.7272 0.0597 0.2042 -179.4633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00125 0.00316 0.00497 0.00622 0.01216 0.01482 0.01605 0.01723 0.01728 0.01738 0.01995 0.02014 0.02237 0.02410 0.02597 0.02643 0.02802 0.02891 0.02901 0.02910 0.02984 0.03520 0.03687 0.03858 0.04158 0.04319 0.04477 0.04665 0.04761 0.05060 0.05949 0.06036 0.06100 0.07152 0.07309 0.07812 0.08652 0.11026 0.11192 0.11299 0.11450 0.11815 0.11997 0.12134 0.12520 0.12862 0.12945 0.13084 0.13240 0.14748 0.14920 0.15114 0.15298 0.17071 0.17244 0.18098 0.18610 0.19012 0.19216 0.19257 0.20138 0.20525 0.21537 0.22616 0.22757 0.23477 0.24527 0.24914 0.26343 0.27045 0.28103 0.28652 0.29345 0.30824 0.31380 0.31951 0.32766 0.33583 0.33678 0.33749 0.33869 0.33931 0.34321 0.34500 0.34541 0.35185 0.35404 0.35738 0.35875 0.35926 0.36037 0.36103 0.36167 0.36810 0.41006 0.41656 0.41744 0.43738 0.46203 0.46386 0.46722 0.49187 0.50317 0.53803 Angle between quadratic step and forces= 77.21 degrees. 1 2 0.00031565 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D97 D98 D99 D100 3.34402 2.76987 2.72528 2.82856 2.74876 2.52509 2.53549 2.92344 2.88381 2.90277 2.92772 2.05960 2.05863 2.85751 2.06432 2.63544 2.65164 2.06299 2.06272 2.06367 2.64255 2.63826 2.07266 2.06389 2.06303 2.63519 2.04531 2.04876 2.63053 2.04735 2.63601 2.05093 2.62423 2.04805 2.63091 2.04661 2.62601 2.04656 2.05194 1.85661 1.79875 1.84230 2.03720 2.05324 1.72693 1.88187 1.98229 1.95644 1.92291 1.97856 1.81016 1.95442 1.93053 1.95643 1.92143 1.89057 1.83963 1.95238 1.84655 1.97693 1.93437 1.90902 2.15115 2.09268 2.03933 1.95807 1.91821 1.92540 1.88882 1.88884 1.88247 2.10830 2.09720 2.07718 1.97967 1.88191 1.89530 1.91112 1.90108 1.89297 2.08523 2.11466 2.08330 2.17041 2.02522 2.08755 2.10856 2.08712 2.08749 2.11162 2.09242 2.07914 2.07429 2.10923 2.09967 2.07545 2.10557 2.10216 2.07202 2.10633 2.10481 2.14387 2.03283 2.10649 2.07986 2.08181 2.12150 0.73351 2.87921 -0.31551 1.84014 -2.36578 -0.81715 -2.85539 1.21999 -2.82693 1.41802 -0.78979 -0.92415 -3.04349 1.19194 1.06120 -1.05814 -3.10589 -0.00271 -3.13951 -0.00027 -3.14105 0.61264 2.72566 -1.44692 2.59312 -1.57705 0.53356 -1.46933 0.64368 2.75428 -2.35209 0.79784 2.04845 -1.08480 -0.14210 3.00783 1.19764 -0.90467 -2.97823 3.11653 1.01421 -1.05935 -0.95828 -3.06059 1.14903 -0.19834 -2.33831 1.79162 -2.30999 1.83322 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-0.00006 -0.00001 0.00011 0.00007 0.00011 0.00007 0.00010 0.00006 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00017 0.00014 0.00015 0.00018 0.00015 0.00016 0.00016 0.00013 0.00015 0.00045 0.00049 0.00045 0.00049 0.00045 0.00048 -0.00005 -0.00003 -0.00001 0.00001 0.00007 0.00004 0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00002 -0.00005 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00019 0.00018 -0.00023 -0.00026 -0.00024 -0.00008 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 0.00007 0.00007 0.00005 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00007 -0.00008 -0.00003 -0.00006 -0.00007 -0.00002 -0.00005 -0.00006 -0.00001 0.00011 0.00007 0.00011 0.00007 0.00010 0.00006 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00017 0.00014 0.00015 0.00018 0.00015 0.00016 0.00016 0.00013 0.00015 0.00045 0.00049 0.00045 0.00049 0.00045 0.00048 -0.00005 -0.00003 -0.00001 0.00001 0.00007 0.00004 0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 3.34400 2.76982 2.72526 2.82861 2.74878 2.52509 2.53551 2.92345 2.88379 2.90278 2.92777 2.05960 2.05862 2.85750 2.06431 2.63543 2.65164 2.06298 2.06272 2.06367 2.64255 2.63827 2.07266 2.06388 2.06303 2.63520 2.04531 2.04876 2.63053 2.04735 2.63601 2.05093 2.62422 2.04805 2.63091 2.04661 2.62602 2.04656 2.05193 1.85658 1.79872 1.84231 2.03720 2.05322 1.72692 1.88188 1.98228 1.95647 1.92290 1.97856 1.81014 1.95442 1.93055 1.95643 1.92140 1.89060 1.83963 1.95243 1.84653 1.97688 1.93439 1.90902 2.15115 2.09268 2.03933 1.95805 1.91819 1.92540 1.88884 1.88885 1.88248 2.10832 2.09717 2.07718 1.97965 1.88191 1.89529 1.91113 1.90108 1.89298 2.08522 2.11466 2.08330 2.17042 2.02522 2.08754 2.10856 2.08711 2.08750 2.11161 2.09243 2.07914 2.07429 2.10922 2.09967 2.07546 2.10557 2.10216 2.07202 2.10633 2.10480 2.14387 2.03282 2.10650 2.07986 2.08182 2.12149 0.73370 2.87939 -0.31574 1.83988 -2.36602 -0.81723 -2.85549 1.21989 -2.82701 1.41792 -0.78989 -0.92408 -3.04343 1.19199 1.06124 -1.05811 -3.10587 -0.00273 -3.13950 -0.00027 -3.14107 0.61258 2.72558 -1.44695 2.59307 -1.57712 0.53354 -1.46938 0.64362 2.75428 -2.35198 0.79791 2.04856 -1.08474 -0.14200 3.00789 1.19768 -0.90464 -2.97820 3.11654 1.01422 -1.05934 -0.95824 -3.06056 1.14907 -0.19817 -2.33817 1.79177 -2.30981 1.83337 -0.31987 1.86769 -0.27231 -2.42555 -0.66540 2.51078 1.41071 -1.69629 -2.70534 0.47083 -3.13206 0.00982 0.00147 -3.13983 3.13592 -0.01065 0.00211 3.13872 -3.10425 0.04287 0.00315 -3.13292 3.09868 -0.04653 -0.00894 3.12903 -0.00420 3.14034 3.13711 -0.00153 0.00450 -3.13815 3.14057 -0.00208 0.00687 3.14013 -3.13112 0.00213 0.00370 -3.13872 -3.14082 -0.00006 3.14073 -0.00666 0.00020 3.13599 3.13683 0.00104 0.00357 -3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001620 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.342113e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4658 1.4422 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3758 103.061 105.5561 116.7228 117.6417 98.946 107.8233 113.5767 112.0959 110.1746 113.3631 103.7145 111.9798 110.6113 112.0955 110.0899 108.3215 105.4032 111.8629 105.7994 113.2695 110.8314 109.3786 123.2518 119.9017 116.8448 112.1891 109.9054 110.3176 108.2212 108.2226 107.8576 120.7967 120.1606 119.0137 113.4265 107.8254 108.5927 109.4994 108.9241 108.459 119.4749 121.1609 119.3642 124.3554 116.0363 119.6077 120.8117 119.5833 119.6042 120.9867 119.887 119.126 118.848 120.8497 120.3021 118.9145 120.6405 120.445 118.7177 120.6836 120.5969 122.8346 116.4727 120.6927 119.167 119.2789 121.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 42.027 164.9663 -18.0776 105.432 -135.5492 -46.8194 -163.6015 69.9003 -161.9713 81.2466 -45.2516 -52.9497 -174.3794 68.2932 60.8025 -60.6272 -177.9546 -0.1552 -179.8807 -0.0154 -179.9689 35.1019 156.1688 -82.9026 148.5751 -90.358 30.5706 -84.1866 36.8802 157.8089 -134.7651 45.7128 117.3674 -62.1547 -8.1418 172.3361 68.6197 -51.834 -170.6401 178.5638 58.1101 -60.696 -54.9054 -175.3592 65.8348 -11.3638 -133.9754 102.6523 -132.3528 105.0356 -18.3367 107.0016 -15.61 -138.9823 -38.1504 143.8291 80.8022 -97.2183 -155.0302 26.9492 -179.4505 0.5642 0.0852 -179.9001 179.6713 -0.6124 0.1192 179.8355 -177.8612 2.4542 0.1817 -179.5029 177.5419 -2.6639 -0.5137 179.2805 -0.2403 179.9283 179.7452 -0.0862 0.2576 -179.8034 179.9421 -0.1189 0.3948 179.9173 -179.4009 0.1216 0.2113 -179.8371 -179.9563 -0.0047 179.9501 -0.382 0.011 179.6788 179.7272 0.0597 0.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1485140255 37 37 37 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 -0.0406355603 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.756099 0.000000 7.404490 1.465752 0.000000 8.813956 5.463668 4.157694 0.000000 7.948779 2.319587 1.496809 3.794768 0.000000 6.793619 2.380543 2.313844 4.376113 1.547020 0.000000 6.062539 1.442154 2.328128 5.521595 2.435162 1.549281 0.000000 8.571497 3.660193 2.442859 2.422929 1.526046 2.549151 3.753486 0.000000 9.105362 2.933378 2.537568 4.978603 1.536080 2.528228 3.142967 2.558812 0.000000 4.551069 2.447546 3.293411 5.969215 3.661283 2.556914 1.512127 4.709215 4.610995 0.000000 8.527137 2.325467 1.454583 4.757154 2.512836 3.676746 3.569574 3.174590 2.956606 4.553279 0.000000 9.897097 4.833579 3.645235 2.790596 2.570541 3.633730 4.929326 1.394613 2.915810 6.000102 4.051193 0.000000 8.015832 4.142696 2.879548 1.336218 2.536278 3.128478 4.208350 1.403185 3.860510 4.756015 3.673511 2.383538 0.000000 4.026074 2.889915 3.384125 5.646776 4.110938 3.314875 2.531253 4.875546 5.315190 1.398379 4.525683 6.256593 4.554838 0.000000 4.026519 3.663713 4.624863 7.068551 4.783465 3.449441 2.521305 5.834152 5.562195 1.396108 5.883140 7.045699 5.910979 2.407982 0.000000 10.581649 6.037076 4.744158 2.397749 3.835723 4.772611 6.120750 2.409012 4.308502 7.032339 5.077028 1.394482 2.714667 7.119177 8.074392 0.000000 2.733315 4.249419 4.740206 6.504159 5.450487 4.550303 3.814017 6.085549 6.685660 2.426377 5.824869 7.461236 5.571715 1.392015 2.788652 8.208087 0.000000 2.732711 4.817870 5.702570 7.778707 5.979841 4.651206 3.810946 6.883923 6.887690 2.429027 6.944163 8.139610 6.733911 2.792658 1.394919 9.054833 2.427773 0.000000 10.053645 6.256709 4.908516 1.341722 4.274560 5.034704 6.325752 2.750719 5.133550 6.976268 5.336415 2.396183 2.291121 6.817193 8.042648 1.388684 7.749923 8.854097 0.000000 1.769579 5.030951 5.728173 7.511148 6.237617 5.081796 4.293034 6.971839 7.349556 2.781494 6.898742 8.303184 6.568707 2.397918 2.395755 9.096268 1.392215 1.389622 8.705171 0.000000 7.302024 3.214191 3.275320 4.961849 2.200744 1.089894 2.204187 3.071540 2.634938 3.195875 4.525709 3.833144 3.833230 4.177167 3.726429 4.982434 5.315017 4.966366 5.421823 5.623945 0.000000 6.255289 3.021875 2.744652 3.834224 2.183244 1.089380 2.178644 2.613241 3.448780 2.567786 4.172657 3.784278 2.699529 3.004204 3.431265 4.677741 4.071038 4.397886 4.659197 4.642514 1.766656 0.000000 6.513989 2.032486 3.134900 6.443690 3.047000 2.190275 1.092392 4.477678 3.256924 2.139168 4.176246 5.490089 5.132781 3.385269 2.633875 6.766705 4.544054 4.015469 7.132842 4.773640 2.369941 3.001753 0.000000 9.959219 3.527033 2.894864 5.091731 2.194982 3.496433 4.052778 2.806529 1.091685 5.496546 2.785404 2.851714 4.112766 6.050942 6.538737 4.156213 7.435729 7.843601 5.085457 8.212713 3.692476 4.319251 4.211782 0.000000 8.884720 2.570796 2.734470 5.886706 2.166273 2.747187 2.824991 3.492380 1.091545 4.334003 3.100911 3.998643 4.678704 5.183635 5.185565 5.390885 6.547163 6.552159 6.159637 7.115243 2.824556 3.800016 2.643941 1.768744 0.000000 9.516791 3.809408 3.467448 5.209558 2.171870 2.774586 3.667193 2.861695 1.092045 5.091004 4.018253 2.879026 4.214322 5.923948 5.861598 4.218466 7.243841 7.194243 5.187752 7.778460 2.456379 3.640129 3.644274 1.769165 1.764965 0.000000 9.160281 2.551412 2.141812 5.599917 2.839045 4.011261 3.800606 3.721622 2.687560 4.976742 1.096805 4.383026 4.502723 5.189690 6.201532 5.530257 6.525120 7.365915 6.017810 7.483667 4.680127 4.725753 4.132857 2.359102 2.599225 3.763368 0.000000 9.196390 3.279982 2.069117 4.161895 2.750676 4.124922 4.361414 2.865196 3.222388 5.333647 1.092161 3.515313 3.293981 5.209559 6.684450 4.351055 6.468912 7.718355 4.593929 7.605475 4.935412 4.489735 5.030736 2.808046 3.671456 4.175812 1.787596 0.000000 8.267672 2.608656 2.078521 5.304607 3.428166 4.366144 3.971875 4.060437 3.985734 4.675664 1.091706 5.026439 4.280229 4.405045 6.018900 5.947687 5.582265 6.940878 6.028888 6.735928 5.304180 4.747690 4.618574 3.850747 3.981340 5.057290 1.780861 1.771913 0.000000 10.509309 5.029060 4.013361 3.872688 2.813300 3.908534 5.133502 2.162980 2.551578 6.375376 4.284194 1.082332 3.382839 6.815682 7.352988 2.143879 8.086251 8.548191 3.376273 8.853375 3.900779 4.305826 5.496415 2.349906 3.623311 2.297771 4.343268 3.837890 5.341965 0.000000 7.029110 3.719625 2.628301 2.057337 2.726260 2.986902 3.768491 2.155812 4.223813 4.030203 3.591083 3.373468 1.084157 3.612114 5.219143 3.798369 4.555486 5.920751 3.256458 5.621101 3.874368 2.389588 4.799953 4.600253 4.846699 4.707235 4.531873 3.445806 3.975030 4.295621 0.000000 4.878365 2.604109 2.735286 5.001449 3.714184 3.327369 2.731257 4.339339 5.001569 2.150614 3.730513 5.732033 3.927769 1.083412 3.390123 6.540162 2.145118 3.876064 6.191044 3.380873 4.343488 3.039864 3.721383 5.581975 4.984051 5.730938 4.530480 4.331171 3.526028 6.352433 2.954401 0.000000 4.876762 3.981880 5.023660 7.569752 4.951503 3.570416 2.721910 6.098925 5.465977 2.153376 6.256604 7.186875 6.386186 3.394273 1.085305 8.290554 3.873906 2.144161 8.418250 3.377483 3.546845 3.766878 2.414415 6.494713 4.994208 5.622930 6.412402 7.076569 6.515258 7.349588 5.836892 4.290394 0.000000 11.627569 6.967015 5.700012 3.368674 4.726407 5.682638 7.052754 3.398519 4.944727 8.031619 5.916924 2.160818 3.797891 8.178250 9.036339 1.083782 9.277725 10.047435 2.149832 10.138580 5.765433 5.652799 7.617608 4.673521 6.035063 4.716692 6.254180 5.141114 6.819019 2.480998 4.881190 7.609821 9.183840 0.000000 2.869330 4.908202 5.209899 6.605118 6.051845 5.326668 4.685517 6.517897 7.369811 3.409664 6.158472 7.894130 5.814952 2.155759 3.871647 8.517101 1.083017 3.406525 7.911025 2.153885 6.170711 4.762904 5.494909 8.027624 7.302565 7.986663 6.959849 6.710059 5.783351 8.607767 4.743401 2.479207 4.956876 9.598554 0.000000 2.872105 5.760849 6.701600 8.709921 6.878622 5.477543 4.678953 7.797538 7.689894 3.411559 7.949574 9.002114 7.689697 3.875631 2.158811 9.920288 3.407928 1.082991 9.749149 2.153124 5.631786 5.251917 4.707142 8.685360 7.307722 7.904854 8.311008 8.739321 7.970858 9.363402 6.915380 4.959031 2.475877 10.883806 4.298713 0.000000 10.753795 7.305574 5.943997 2.068367 5.359078 6.074311 7.369302 3.836173 6.198157 7.942672 6.312703 3.389229 3.260121 7.702351 8.984554 2.155652 8.541241 9.720433 1.085838 9.502122 6.436875 5.625044 8.193946 6.102536 7.234492 6.212511 7.014682 5.507059 6.945327 4.285125 4.119922 7.066190 9.388925 2.489765 8.617801 10.601915 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091981 0.1483744 0.1329180 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898964 -1265.09474899 1 1.260449735123e+03 -6.191661862026e+03 2.053011838350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.62D+02 5.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.69D+01 9.98D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.91D-01 6.54D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.10D-03 3.49D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 3.40D-06 2.38D-04. 105 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 7.44D-09 1.06D-05. 40 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.07D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.11D-14 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.097 11.530 280.449 3.176 31.025 241.284 374.471 16.524 317.051 5.431 42.056 277.559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71515.800S Sun Nov 28 12:14:08 2021 -2.01580735e+00 -1.55489393e+00 -1.33740895e+00 3.55097163e+02 1.15297716e+01 2.80449087e+02 3.17561627e+00 3.10250969e+01 2.41283566e+02 -2.0398 0.0013 0.0016 0.0020 2.5812 6.7067 16.4345 27.2519 40.8643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4132 26.5153 40.6410 59.9288 87.6187 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-0.000001375 0.000002069 0.000004859 -0.000002402 0.000005745 0.000000219 0.000001319 -0.000000289 0.000005413 0.000002321 -0.000003690 0.000000125 -0.000003225 0.000003625 -0.000000159 -0.000001299 0.000001924 -0.000001952 0.000002380 -0.000003748 -0.000003089 0.000001738 0.000000536 -0.000001339 0.000001019 0.000000331 0.000005113 0.000002203 -0.000003695 0.000003501 0.000001315 -0.000002159 0.000008762 0.000003816 0.000006082 -0.000007951 -0.000001221 -0.000004431 -0.000001073 -0.000001469 -0.000000753 -0.000001096 -0.000002330 -0.000003092 -0.000002280 0.000000459 -0.000002371 -0.000002250 0.000000982 0.000002931 -0.000003640 -0.000001016 0.000001505 -0.000002586 -0.000000627 0.000002731 0.000000757 -0.000001592 0.000002510 0.000001802 -0.000000399 0.000002966 0.000002006 -0.000000895 0.000001711 0.000000538 -0.000001707 0.000002371 0.000002446 -0.000000400 -0.000000194 0.000002631 0.000000146 -0.000001556 -0.000002917 -0.000000537 -0.000001932 0.000000421 -0.000000429 0.000003122 0.000001195 0.000000871 -0.000003898 -0.000003456 0.000000167 -0.000004130 0.000001042 -0.000000793 -0.000000135 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 570 A 550 A 550 873 570 76 76 1613.1485140255 37 37 37 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 -0.0406355603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756099 0.000000 7.404490 1.465752 0.000000 8.813956 5.463668 4.157694 0.000000 7.948779 2.319587 1.496809 3.794768 0.000000 6.793619 2.380543 2.313844 4.376113 1.547020 0.000000 6.062539 1.442154 2.328128 5.521595 2.435162 1.549281 0.000000 8.571497 3.660193 2.442859 2.422929 1.526046 2.549151 3.753486 0.000000 9.105362 2.933378 2.537568 4.978603 1.536080 2.528228 3.142967 2.558812 0.000000 4.551069 2.447546 3.293411 5.969215 3.661283 2.556914 1.512127 4.709215 4.610995 0.000000 8.527137 2.325467 1.454583 4.757154 2.512836 3.676746 3.569574 3.174590 2.956606 4.553279 0.000000 9.897097 4.833579 3.645235 2.790596 2.570541 3.633730 4.929326 1.394613 2.915810 6.000102 4.051193 0.000000 8.015832 4.142696 2.879548 1.336218 2.536278 3.128478 4.208350 1.403185 3.860510 4.756015 3.673511 2.383538 0.000000 4.026074 2.889915 3.384125 5.646776 4.110938 3.314875 2.531253 4.875546 5.315190 1.398379 4.525683 6.256593 4.554838 0.000000 4.026519 3.663713 4.624863 7.068551 4.783465 3.449441 2.521305 5.834152 5.562195 1.396108 5.883140 7.045699 5.910979 2.407982 0.000000 10.581649 6.037076 4.744158 2.397749 3.835723 4.772611 6.120750 2.409012 4.308502 7.032339 5.077028 1.394482 2.714667 7.119177 8.074392 0.000000 2.733315 4.249419 4.740206 6.504159 5.450487 4.550303 3.814017 6.085549 6.685660 2.426377 5.824869 7.461236 5.571715 1.392015 2.788652 8.208087 0.000000 2.732711 4.817870 5.702570 7.778707 5.979841 4.651206 3.810946 6.883923 6.887690 2.429027 6.944163 8.139610 6.733911 2.792658 1.394919 9.054833 2.427773 0.000000 10.053645 6.256709 4.908516 1.341722 4.274560 5.034704 6.325752 2.750719 5.133550 6.976268 5.336415 2.396183 2.291121 6.817193 8.042648 1.388684 7.749923 8.854097 0.000000 1.769579 5.030951 5.728173 7.511148 6.237617 5.081796 4.293034 6.971839 7.349556 2.781494 6.898742 8.303184 6.568707 2.397918 2.395755 9.096268 1.392215 1.389622 8.705171 0.000000 7.302024 3.214191 3.275320 4.961849 2.200744 1.089894 2.204187 3.071540 2.634938 3.195875 4.525709 3.833144 3.833230 4.177167 3.726429 4.982434 5.315017 4.966366 5.421823 5.623945 0.000000 6.255289 3.021875 2.744652 3.834224 2.183244 1.089380 2.178644 2.613241 3.448780 2.567786 4.172657 3.784278 2.699529 3.004204 3.431265 4.677741 4.071038 4.397886 4.659197 4.642514 1.766656 0.000000 6.513989 2.032486 3.134900 6.443690 3.047000 2.190275 1.092392 4.477678 3.256924 2.139168 4.176246 5.490089 5.132781 3.385269 2.633875 6.766705 4.544054 4.015469 7.132842 4.773640 2.369941 3.001753 0.000000 9.959219 3.527033 2.894864 5.091731 2.194982 3.496433 4.052778 2.806529 1.091685 5.496546 2.785404 2.851714 4.112766 6.050942 6.538737 4.156213 7.435729 7.843601 5.085457 8.212713 3.692476 4.319251 4.211782 0.000000 8.884720 2.570796 2.734470 5.886706 2.166273 2.747187 2.824991 3.492380 1.091545 4.334003 3.100911 3.998643 4.678704 5.183635 5.185565 5.390885 6.547163 6.552159 6.159637 7.115243 2.824556 3.800016 2.643941 1.768744 0.000000 9.516791 3.809408 3.467448 5.209558 2.171870 2.774586 3.667193 2.861695 1.092045 5.091004 4.018253 2.879026 4.214322 5.923948 5.861598 4.218466 7.243841 7.194243 5.187752 7.778460 2.456379 3.640129 3.644274 1.769165 1.764965 0.000000 9.160281 2.551412 2.141812 5.599917 2.839045 4.011261 3.800606 3.721622 2.687560 4.976742 1.096805 4.383026 4.502723 5.189690 6.201532 5.530257 6.525120 7.365915 6.017810 7.483667 4.680127 4.725753 4.132857 2.359102 2.599225 3.763368 0.000000 9.196390 3.279982 2.069117 4.161895 2.750676 4.124922 4.361414 2.865196 3.222388 5.333647 1.092161 3.515313 3.293981 5.209559 6.684450 4.351055 6.468912 7.718355 4.593929 7.605475 4.935412 4.489735 5.030736 2.808046 3.671456 4.175812 1.787596 0.000000 8.267672 2.608656 2.078521 5.304607 3.428166 4.366144 3.971875 4.060437 3.985734 4.675664 1.091706 5.026439 4.280229 4.405045 6.018900 5.947687 5.582265 6.940878 6.028888 6.735928 5.304180 4.747690 4.618574 3.850747 3.981340 5.057290 1.780861 1.771913 0.000000 10.509309 5.029060 4.013361 3.872688 2.813300 3.908534 5.133502 2.162980 2.551578 6.375376 4.284194 1.082332 3.382839 6.815682 7.352988 2.143879 8.086251 8.548191 3.376273 8.853375 3.900779 4.305826 5.496415 2.349906 3.623311 2.297771 4.343268 3.837890 5.341965 0.000000 7.029110 3.719625 2.628301 2.057337 2.726260 2.986902 3.768491 2.155812 4.223813 4.030203 3.591083 3.373468 1.084157 3.612114 5.219143 3.798369 4.555486 5.920751 3.256458 5.621101 3.874368 2.389588 4.799953 4.600253 4.846699 4.707235 4.531873 3.445806 3.975030 4.295621 0.000000 4.878365 2.604109 2.735286 5.001449 3.714184 3.327369 2.731257 4.339339 5.001569 2.150614 3.730513 5.732033 3.927769 1.083412 3.390123 6.540162 2.145118 3.876064 6.191044 3.380873 4.343488 3.039864 3.721383 5.581975 4.984051 5.730938 4.530480 4.331171 3.526028 6.352433 2.954401 0.000000 4.876762 3.981880 5.023660 7.569752 4.951503 3.570416 2.721910 6.098925 5.465977 2.153376 6.256604 7.186875 6.386186 3.394273 1.085305 8.290554 3.873906 2.144161 8.418250 3.377483 3.546845 3.766878 2.414415 6.494713 4.994208 5.622930 6.412402 7.076569 6.515258 7.349588 5.836892 4.290394 0.000000 11.627569 6.967015 5.700012 3.368674 4.726407 5.682638 7.052754 3.398519 4.944727 8.031619 5.916924 2.160818 3.797891 8.178250 9.036339 1.083782 9.277725 10.047435 2.149832 10.138580 5.765433 5.652799 7.617608 4.673521 6.035063 4.716692 6.254180 5.141114 6.819019 2.480998 4.881190 7.609821 9.183840 0.000000 2.869330 4.908202 5.209899 6.605118 6.051845 5.326668 4.685517 6.517897 7.369811 3.409664 6.158472 7.894130 5.814952 2.155759 3.871647 8.517101 1.083017 3.406525 7.911025 2.153885 6.170711 4.762904 5.494909 8.027624 7.302565 7.986663 6.959849 6.710059 5.783351 8.607767 4.743401 2.479207 4.956876 9.598554 0.000000 2.872105 5.760849 6.701600 8.709921 6.878622 5.477543 4.678953 7.797538 7.689894 3.411559 7.949574 9.002114 7.689697 3.875631 2.158811 9.920288 3.407928 1.082991 9.749149 2.153124 5.631786 5.251917 4.707142 8.685360 7.307722 7.904854 8.311008 8.739321 7.970858 9.363402 6.915380 4.959031 2.475877 10.883806 4.298713 0.000000 10.753795 7.305574 5.943997 2.068367 5.359078 6.074311 7.369302 3.836173 6.198157 7.942672 6.312703 3.389229 3.260121 7.702351 8.984554 2.155652 8.541241 9.720433 1.085838 9.502122 6.436875 5.625044 8.193946 6.102536 7.234492 6.212511 7.014682 5.507059 6.945327 4.285125 4.119922 7.066190 9.388925 2.489765 8.617801 10.601915 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091981 0.1483744 0.1329180 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898964 -1265.09474899 1 1.260449734495e+03 -6.191661861451e+03 2.053011838405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. PT730S Sun Nov 28 12:14:57 2021 GINC-BELVIS28 PAULAPLA 28-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.094749 RMSD=5.318e-09 Dipole=2.4205475,0.2399081,1.5340263 Quadrupole=0.3305753,-5.0044871,4.6739118,4.8718421,2.3591186,-1.0327871 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.1214107546 -2.6460186986 -0.3311215518 0 1.5246701316 -1.4553298967 -0.5693356308 0 1.790744698 -0.0572383047 -0.9200128691 0 0.7196073769 3.9485081555 -0.6149280121 0 2.1116647781 0.5678215597 0.401632952 0 0.9426317832 -0.0123355762 1.2323254699 0 0.7379042444 -1.428787619 0.6390119132 0 2.0055305269 2.0816178102 0.2404712072 0 3.4559734119 0.1103611191 0.9873866997 0 -0.7131393207 -1.7612740946 0.3735791211 0 2.8633374726 -0.0986195878 -1.9016661888 0 2.9558814067 2.9722143175 0.7390868059 0 0.905131991 2.6383709519 -0.4289152872 0 -1.3533342624 -1.3013742238 -0.7814566693 0 -1.4449087186 -2.5009269883 1.3044634307 0 2.7742200116 4.3427114201 0.5565548124 0 -2.7008319233 -1.5698903349 -1.0047370048 0 -2.7976439083 -2.7740107102 1.1011608 0 1.647829701 4.7843714862 -0.1250780871 0 -3.4077548503 -2.3019607892 -0.0546867356 0 1.1745882285 -0.0433315201 2.296799068 0 0.0416534838 0.5845240516 1.0954120182 0 1.1705088072 -2.189896422 1.292378415 0 4.3049291557 0.4814211288 0.4100089464 0 3.5033579706 -0.9800619733 1.0016220742 0 3.561552251 0.4635915846 2.0153185234 0 3.7374716816 -0.6712505442 -1.5685519489 0 3.1612026852 0.9302585587 -2.1149778201 0 2.4772881659 -0.5442677474 -2.8204624027 0 3.8329439126 2.618564308 1.2655233989 0 0.1406455978 1.9868340492 -0.8369070773 0 -0.7922517964 -0.7334446199 -1.5138659564 0 -0.9593262824 -2.8747942139 2.2001865128 0 3.4980556443 5.0546397778 0.9357700294 0 -3.1930931222 -1.2150527436 -1.9017846271 0 -3.3602834055 -3.3494146964 1.825879221 0 1.4779239767 5.8446172065 -0.2864947671 Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyrisoxazole_RS CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 570 A 550 A 550 873 570 76 76 1613.1485140255 37 37 37 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 -0.0406355603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756099 0.000000 7.404490 1.465752 0.000000 8.813956 5.463668 4.157694 0.000000 7.948779 2.319587 1.496809 3.794768 0.000000 6.793619 2.380543 2.313844 4.376113 1.547020 0.000000 6.062539 1.442154 2.328128 5.521595 2.435162 1.549281 0.000000 8.571497 3.660193 2.442859 2.422929 1.526046 2.549151 3.753486 0.000000 9.105362 2.933378 2.537568 4.978603 1.536080 2.528228 3.142967 2.558812 0.000000 4.551069 2.447546 3.293411 5.969215 3.661283 2.556914 1.512127 4.709215 4.610995 0.000000 8.527137 2.325467 1.454583 4.757154 2.512836 3.676746 3.569574 3.174590 2.956606 4.553279 0.000000 9.897097 4.833579 3.645235 2.790596 2.570541 3.633730 4.929326 1.394613 2.915810 6.000102 4.051193 0.000000 8.015832 4.142696 2.879548 1.336218 2.536278 3.128478 4.208350 1.403185 3.860510 4.756015 3.673511 2.383538 0.000000 4.026074 2.889915 3.384125 5.646776 4.110938 3.314875 2.531253 4.875546 5.315190 1.398379 4.525683 6.256593 4.554838 0.000000 4.026519 3.663713 4.624863 7.068551 4.783465 3.449441 2.521305 5.834152 5.562195 1.396108 5.883140 7.045699 5.910979 2.407982 0.000000 10.581649 6.037076 4.744158 2.397749 3.835723 4.772611 6.120750 2.409012 4.308502 7.032339 5.077028 1.394482 2.714667 7.119177 8.074392 0.000000 2.733315 4.249419 4.740206 6.504159 5.450487 4.550303 3.814017 6.085549 6.685660 2.426377 5.824869 7.461236 5.571715 1.392015 2.788652 8.208087 0.000000 2.732711 4.817870 5.702570 7.778707 5.979841 4.651206 3.810946 6.883923 6.887690 2.429027 6.944163 8.139610 6.733911 2.792658 1.394919 9.054833 2.427773 0.000000 10.053645 6.256709 4.908516 1.341722 4.274560 5.034704 6.325752 2.750719 5.133550 6.976268 5.336415 2.396183 2.291121 6.817193 8.042648 1.388684 7.749923 8.854097 0.000000 1.769579 5.030951 5.728173 7.511148 6.237617 5.081796 4.293034 6.971839 7.349556 2.781494 6.898742 8.303184 6.568707 2.397918 2.395755 9.096268 1.392215 1.389622 8.705171 0.000000 7.302024 3.214191 3.275320 4.961849 2.200744 1.089894 2.204187 3.071540 2.634938 3.195875 4.525709 3.833144 3.833230 4.177167 3.726429 4.982434 5.315017 4.966366 5.421823 5.623945 0.000000 6.255289 3.021875 2.744652 3.834224 2.183244 1.089380 2.178644 2.613241 3.448780 2.567786 4.172657 3.784278 2.699529 3.004204 3.431265 4.677741 4.071038 4.397886 4.659197 4.642514 1.766656 0.000000 6.513989 2.032486 3.134900 6.443690 3.047000 2.190275 1.092392 4.477678 3.256924 2.139168 4.176246 5.490089 5.132781 3.385269 2.633875 6.766705 4.544054 4.015469 7.132842 4.773640 2.369941 3.001753 0.000000 9.959219 3.527033 2.894864 5.091731 2.194982 3.496433 4.052778 2.806529 1.091685 5.496546 2.785404 2.851714 4.112766 6.050942 6.538737 4.156213 7.435729 7.843601 5.085457 8.212713 3.692476 4.319251 4.211782 0.000000 8.884720 2.570796 2.734470 5.886706 2.166273 2.747187 2.824991 3.492380 1.091545 4.334003 3.100911 3.998643 4.678704 5.183635 5.185565 5.390885 6.547163 6.552159 6.159637 7.115243 2.824556 3.800016 2.643941 1.768744 0.000000 9.516791 3.809408 3.467448 5.209558 2.171870 2.774586 3.667193 2.861695 1.092045 5.091004 4.018253 2.879026 4.214322 5.923948 5.861598 4.218466 7.243841 7.194243 5.187752 7.778460 2.456379 3.640129 3.644274 1.769165 1.764965 0.000000 9.160281 2.551412 2.141812 5.599917 2.839045 4.011261 3.800606 3.721622 2.687560 4.976742 1.096805 4.383026 4.502723 5.189690 6.201532 5.530257 6.525120 7.365915 6.017810 7.483667 4.680127 4.725753 4.132857 2.359102 2.599225 3.763368 0.000000 9.196390 3.279982 2.069117 4.161895 2.750676 4.124922 4.361414 2.865196 3.222388 5.333647 1.092161 3.515313 3.293981 5.209559 6.684450 4.351055 6.468912 7.718355 4.593929 7.605475 4.935412 4.489735 5.030736 2.808046 3.671456 4.175812 1.787596 0.000000 8.267672 2.608656 2.078521 5.304607 3.428166 4.366144 3.971875 4.060437 3.985734 4.675664 1.091706 5.026439 4.280229 4.405045 6.018900 5.947687 5.582265 6.940878 6.028888 6.735928 5.304180 4.747690 4.618574 3.850747 3.981340 5.057290 1.780861 1.771913 0.000000 10.509309 5.029060 4.013361 3.872688 2.813300 3.908534 5.133502 2.162980 2.551578 6.375376 4.284194 1.082332 3.382839 6.815682 7.352988 2.143879 8.086251 8.548191 3.376273 8.853375 3.900779 4.305826 5.496415 2.349906 3.623311 2.297771 4.343268 3.837890 5.341965 0.000000 7.029110 3.719625 2.628301 2.057337 2.726260 2.986902 3.768491 2.155812 4.223813 4.030203 3.591083 3.373468 1.084157 3.612114 5.219143 3.798369 4.555486 5.920751 3.256458 5.621101 3.874368 2.389588 4.799953 4.600253 4.846699 4.707235 4.531873 3.445806 3.975030 4.295621 0.000000 4.878365 2.604109 2.735286 5.001449 3.714184 3.327369 2.731257 4.339339 5.001569 2.150614 3.730513 5.732033 3.927769 1.083412 3.390123 6.540162 2.145118 3.876064 6.191044 3.380873 4.343488 3.039864 3.721383 5.581975 4.984051 5.730938 4.530480 4.331171 3.526028 6.352433 2.954401 0.000000 4.876762 3.981880 5.023660 7.569752 4.951503 3.570416 2.721910 6.098925 5.465977 2.153376 6.256604 7.186875 6.386186 3.394273 1.085305 8.290554 3.873906 2.144161 8.418250 3.377483 3.546845 3.766878 2.414415 6.494713 4.994208 5.622930 6.412402 7.076569 6.515258 7.349588 5.836892 4.290394 0.000000 11.627569 6.967015 5.700012 3.368674 4.726407 5.682638 7.052754 3.398519 4.944727 8.031619 5.916924 2.160818 3.797891 8.178250 9.036339 1.083782 9.277725 10.047435 2.149832 10.138580 5.765433 5.652799 7.617608 4.673521 6.035063 4.716692 6.254180 5.141114 6.819019 2.480998 4.881190 7.609821 9.183840 0.000000 2.869330 4.908202 5.209899 6.605118 6.051845 5.326668 4.685517 6.517897 7.369811 3.409664 6.158472 7.894130 5.814952 2.155759 3.871647 8.517101 1.083017 3.406525 7.911025 2.153885 6.170711 4.762904 5.494909 8.027624 7.302565 7.986663 6.959849 6.710059 5.783351 8.607767 4.743401 2.479207 4.956876 9.598554 0.000000 2.872105 5.760849 6.701600 8.709921 6.878622 5.477543 4.678953 7.797538 7.689894 3.411559 7.949574 9.002114 7.689697 3.875631 2.158811 9.920288 3.407928 1.082991 9.749149 2.153124 5.631786 5.251917 4.707142 8.685360 7.307722 7.904854 8.311008 8.739321 7.970858 9.363402 6.915380 4.959031 2.475877 10.883806 4.298713 0.000000 10.753795 7.305574 5.943997 2.068367 5.359078 6.074311 7.369302 3.836173 6.198157 7.942672 6.312703 3.389229 3.260121 7.702351 8.984554 2.155652 8.541241 9.720433 1.085838 9.502122 6.436875 5.625044 8.193946 6.102536 7.234492 6.212511 7.014682 5.507059 6.945327 4.285125 4.119922 7.066190 9.388925 2.489765 8.617801 10.601915 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091981 0.1483744 0.1329180 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898964 -1265.09474898960 0.000000000045 -1265.09474899 2 1.260449734960e+03 -6.191661861833e+03 2.053011838321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1957 295.50 0.0125 0.000 76 77 0.69797 -1264.94055926 2 Singlet-A 4.3322 286.20 0.0056 0.000 76 78 0.69651 3 Singlet-A 4.5549 272.20 0.0117 0.000 76 79 0.67847 76 80 0.16795 4 Singlet-A 4.6074 269.10 0.0344 0.000 76 79 -0.16660 76 80 0.67848 5 Singlet-A 4.9601 249.96 0.0070 0.000 72 77 -0.22513 73 77 0.62260 73 78 0.10360 74 77 -0.10595 75 77 0.17169 6 Singlet-A 5.1562 240.46 0.0155 0.000 72 78 0.22986 72 79 0.12908 72 80 -0.20182 73 80 -0.15724 75 77 0.10845 75 78 -0.32304 75 79 0.47192 7 Singlet-A 5.1894 238.92 0.0002 0.000 72 78 -0.12849 72 80 -0.17903 73 78 0.52815 73 79 0.12668 73 80 0.29465 74 78 -0.10579 75 79 0.16650 8 Singlet-A 5.2708 235.23 0.0931 0.000 71 78 -0.17029 71 80 -0.12538 74 77 0.39450 75 77 0.51333 75 78 0.10697 9 Singlet-A 5.3141 233.31 0.0039 0.000 76 81 0.67956 76 85 -0.13041 10 Singlet-A 5.4208 228.72 0.0085 0.000 71 78 -0.15075 71 80 -0.10724 73 77 0.17955 74 77 0.42697 75 77 -0.42394 75 78 0.15473 75 79 0.13370 PT26911.300S Sun Nov 28 12:43:08 2021 GINC-BELVIS28 PAULAPLA 28-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.094749 RMSD=3.099e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.1214107546 -2.6460186986 -0.3311215518 0 1.5246701316 -1.4553298967 -0.5693356308 0 1.790744698 -0.0572383047 -0.9200128691 0 0.7196073769 3.9485081555 -0.6149280121 0 2.1116647781 0.5678215597 0.401632952 0 0.9426317832 -0.0123355762 1.2323254699 0 0.7379042444 -1.428787619 0.6390119132 0 2.0055305269 2.0816178102 0.2404712072 0 3.4559734119 0.1103611191 0.9873866997 0 -0.7131393207 -1.7612740946 0.3735791211 0 2.8633374726 -0.0986195878 -1.9016661888 0 2.9558814067 2.9722143175 0.7390868059 0 0.905131991 2.6383709519 -0.4289152872 0 -1.3533342624 -1.3013742238 -0.7814566693 0 -1.4449087186 -2.5009269883 1.3044634307 0 2.7742200116 4.3427114201 0.5565548124 0 -2.7008319233 -1.5698903349 -1.0047370048 0 -2.7976439083 -2.7740107102 1.1011608 0 1.647829701 4.7843714862 -0.1250780871 0 -3.4077548503 -2.3019607892 -0.0546867356 0 1.1745882285 -0.0433315201 2.296799068 0 0.0416534838 0.5845240516 1.0954120182 0 1.1705088072 -2.189896422 1.292378415 0 4.3049291557 0.4814211288 0.4100089464 0 3.5033579706 -0.9800619733 1.0016220742 0 3.561552251 0.4635915846 2.0153185234 0 3.7374716816 -0.6712505442 -1.5685519489 0 3.1612026852 0.9302585587 -2.1149778201 0 2.4772881659 -0.5442677474 -2.8204624027 0 3.8329439126 2.618564308 1.2655233989 0 0.1406455978 1.9868340492 -0.8369070773 0 -0.7922517964 -0.7334446199 -1.5138659564 0 -0.9593262824 -2.8747942139 2.2001865128 0 3.4980556443 5.0546397778 0.9357700294 0 -3.1930931222 -1.2150527436 -1.9017846271 0 -3.3602834055 -3.3494146964 1.825879221 0 1.4779239767 5.8446172065 -0.2864947671 Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1061 A 941 A 941 1364 1061 76 76 1613.1485140255 37 37 37 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 -0.0406355603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756099 0.000000 7.404490 1.465752 0.000000 8.813956 5.463668 4.157694 0.000000 7.948779 2.319587 1.496809 3.794768 0.000000 6.793619 2.380543 2.313844 4.376113 1.547020 0.000000 6.062539 1.442154 2.328128 5.521595 2.435162 1.549281 0.000000 8.571497 3.660193 2.442859 2.422929 1.526046 2.549151 3.753486 0.000000 9.105362 2.933378 2.537568 4.978603 1.536080 2.528228 3.142967 2.558812 0.000000 4.551069 2.447546 3.293411 5.969215 3.661283 2.556914 1.512127 4.709215 4.610995 0.000000 8.527137 2.325467 1.454583 4.757154 2.512836 3.676746 3.569574 3.174590 2.956606 4.553279 0.000000 9.897097 4.833579 3.645235 2.790596 2.570541 3.633730 4.929326 1.394613 2.915810 6.000102 4.051193 0.000000 8.015832 4.142696 2.879548 1.336218 2.536278 3.128478 4.208350 1.403185 3.860510 4.756015 3.673511 2.383538 0.000000 4.026074 2.889915 3.384125 5.646776 4.110938 3.314875 2.531253 4.875546 5.315190 1.398379 4.525683 6.256593 4.554838 0.000000 4.026519 3.663713 4.624863 7.068551 4.783465 3.449441 2.521305 5.834152 5.562195 1.396108 5.883140 7.045699 5.910979 2.407982 0.000000 10.581649 6.037076 4.744158 2.397749 3.835723 4.772611 6.120750 2.409012 4.308502 7.032339 5.077028 1.394482 2.714667 7.119177 8.074392 0.000000 2.733315 4.249419 4.740206 6.504159 5.450487 4.550303 3.814017 6.085549 6.685660 2.426377 5.824869 7.461236 5.571715 1.392015 2.788652 8.208087 0.000000 2.732711 4.817870 5.702570 7.778707 5.979841 4.651206 3.810946 6.883923 6.887690 2.429027 6.944163 8.139610 6.733911 2.792658 1.394919 9.054833 2.427773 0.000000 10.053645 6.256709 4.908516 1.341722 4.274560 5.034704 6.325752 2.750719 5.133550 6.976268 5.336415 2.396183 2.291121 6.817193 8.042648 1.388684 7.749923 8.854097 0.000000 1.769579 5.030951 5.728173 7.511148 6.237617 5.081796 4.293034 6.971839 7.349556 2.781494 6.898742 8.303184 6.568707 2.397918 2.395755 9.096268 1.392215 1.389622 8.705171 0.000000 7.302024 3.214191 3.275320 4.961849 2.200744 1.089894 2.204187 3.071540 2.634938 3.195875 4.525709 3.833144 3.833230 4.177167 3.726429 4.982434 5.315017 4.966366 5.421823 5.623945 0.000000 6.255289 3.021875 2.744652 3.834224 2.183244 1.089380 2.178644 2.613241 3.448780 2.567786 4.172657 3.784278 2.699529 3.004204 3.431265 4.677741 4.071038 4.397886 4.659197 4.642514 1.766656 0.000000 6.513989 2.032486 3.134900 6.443690 3.047000 2.190275 1.092392 4.477678 3.256924 2.139168 4.176246 5.490089 5.132781 3.385269 2.633875 6.766705 4.544054 4.015469 7.132842 4.773640 2.369941 3.001753 0.000000 9.959219 3.527033 2.894864 5.091731 2.194982 3.496433 4.052778 2.806529 1.091685 5.496546 2.785404 2.851714 4.112766 6.050942 6.538737 4.156213 7.435729 7.843601 5.085457 8.212713 3.692476 4.319251 4.211782 0.000000 8.884720 2.570796 2.734470 5.886706 2.166273 2.747187 2.824991 3.492380 1.091545 4.334003 3.100911 3.998643 4.678704 5.183635 5.185565 5.390885 6.547163 6.552159 6.159637 7.115243 2.824556 3.800016 2.643941 1.768744 0.000000 9.516791 3.809408 3.467448 5.209558 2.171870 2.774586 3.667193 2.861695 1.092045 5.091004 4.018253 2.879026 4.214322 5.923948 5.861598 4.218466 7.243841 7.194243 5.187752 7.778460 2.456379 3.640129 3.644274 1.769165 1.764965 0.000000 9.160281 2.551412 2.141812 5.599917 2.839045 4.011261 3.800606 3.721622 2.687560 4.976742 1.096805 4.383026 4.502723 5.189690 6.201532 5.530257 6.525120 7.365915 6.017810 7.483667 4.680127 4.725753 4.132857 2.359102 2.599225 3.763368 0.000000 9.196390 3.279982 2.069117 4.161895 2.750676 4.124922 4.361414 2.865196 3.222388 5.333647 1.092161 3.515313 3.293981 5.209559 6.684450 4.351055 6.468912 7.718355 4.593929 7.605475 4.935412 4.489735 5.030736 2.808046 3.671456 4.175812 1.787596 0.000000 8.267672 2.608656 2.078521 5.304607 3.428166 4.366144 3.971875 4.060437 3.985734 4.675664 1.091706 5.026439 4.280229 4.405045 6.018900 5.947687 5.582265 6.940878 6.028888 6.735928 5.304180 4.747690 4.618574 3.850747 3.981340 5.057290 1.780861 1.771913 0.000000 10.509309 5.029060 4.013361 3.872688 2.813300 3.908534 5.133502 2.162980 2.551578 6.375376 4.284194 1.082332 3.382839 6.815682 7.352988 2.143879 8.086251 8.548191 3.376273 8.853375 3.900779 4.305826 5.496415 2.349906 3.623311 2.297771 4.343268 3.837890 5.341965 0.000000 7.029110 3.719625 2.628301 2.057337 2.726260 2.986902 3.768491 2.155812 4.223813 4.030203 3.591083 3.373468 1.084157 3.612114 5.219143 3.798369 4.555486 5.920751 3.256458 5.621101 3.874368 2.389588 4.799953 4.600253 4.846699 4.707235 4.531873 3.445806 3.975030 4.295621 0.000000 4.878365 2.604109 2.735286 5.001449 3.714184 3.327369 2.731257 4.339339 5.001569 2.150614 3.730513 5.732033 3.927769 1.083412 3.390123 6.540162 2.145118 3.876064 6.191044 3.380873 4.343488 3.039864 3.721383 5.581975 4.984051 5.730938 4.530480 4.331171 3.526028 6.352433 2.954401 0.000000 4.876762 3.981880 5.023660 7.569752 4.951503 3.570416 2.721910 6.098925 5.465977 2.153376 6.256604 7.186875 6.386186 3.394273 1.085305 8.290554 3.873906 2.144161 8.418250 3.377483 3.546845 3.766878 2.414415 6.494713 4.994208 5.622930 6.412402 7.076569 6.515258 7.349588 5.836892 4.290394 0.000000 11.627569 6.967015 5.700012 3.368674 4.726407 5.682638 7.052754 3.398519 4.944727 8.031619 5.916924 2.160818 3.797891 8.178250 9.036339 1.083782 9.277725 10.047435 2.149832 10.138580 5.765433 5.652799 7.617608 4.673521 6.035063 4.716692 6.254180 5.141114 6.819019 2.480998 4.881190 7.609821 9.183840 0.000000 2.869330 4.908202 5.209899 6.605118 6.051845 5.326668 4.685517 6.517897 7.369811 3.409664 6.158472 7.894130 5.814952 2.155759 3.871647 8.517101 1.083017 3.406525 7.911025 2.153885 6.170711 4.762904 5.494909 8.027624 7.302565 7.986663 6.959849 6.710059 5.783351 8.607767 4.743401 2.479207 4.956876 9.598554 0.000000 2.872105 5.760849 6.701600 8.709921 6.878622 5.477543 4.678953 7.797538 7.689894 3.411559 7.949574 9.002114 7.689697 3.875631 2.158811 9.920288 3.407928 1.082991 9.749149 2.153124 5.631786 5.251917 4.707142 8.685360 7.307722 7.904854 8.311008 8.739321 7.970858 9.363402 6.915380 4.959031 2.475877 10.883806 4.298713 0.000000 10.753795 7.305574 5.943997 2.068367 5.359078 6.074311 7.369302 3.836173 6.198157 7.942672 6.312703 3.389229 3.260121 7.702351 8.984554 2.155652 8.541241 9.720433 1.085838 9.502122 6.436875 5.625044 8.193946 6.102536 7.234492 6.212511 7.014682 5.507059 6.945327 4.285125 4.119922 7.066190 9.388925 2.489765 8.617801 10.601915 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091981 0.1483744 0.1329180 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= 941 RedAO= T EigKep= 1.08D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 7.91D-07 NBFU= 937 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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09940571100 -1265.15288183283 -0.053476121835 -1265.15285428203 0.000027550798 -1265.15315850148 -0.000304219446 -1265.15318329805 -0.000024796576 -1265.15318695189 -0.000003653834 -1265.15318720206 -0.000000250174 -1265.15318722000 -0.000000017936 -1265.15318722114 -0.000000001145 -1265.15318722112 0.000000000017 -1265.15318722115 -0.000000000029 -1265.15318722117 -0.000000000019 -1265.15318722 12 1.260185938122e+03 -6.191714899861e+03 2.053270234955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595439 LenY= 3771468657 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. PT29189.600S Sun Nov 28 13:13:36 2021 GINC-BELVIS28 PAULAPLA 28-Nov-2021 0 Single Point pyrisoxazole_RS CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1531872 RMSD=4.369e-09 Dipole=2.3929978,0.2113146,1.4866583 Quadrupole=0.0900375,-4.8130799,4.7230425,4.4659058,2.2589267,-0.9529442 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.1214107546 -2.6460186986 -0.3311215518 0 1.5246701316 -1.4553298967 -0.5693356308 0 1.790744698 -0.0572383047 -0.9200128691 0 0.7196073769 3.9485081555 -0.6149280121 0 2.1116647781 0.5678215597 0.401632952 0 0.9426317832 -0.0123355762 1.2323254699 0 0.7379042444 -1.428787619 0.6390119132 0 2.0055305269 2.0816178102 0.2404712072 0 3.4559734119 0.1103611191 0.9873866997 0 -0.7131393207 -1.7612740946 0.3735791211 0 2.8633374726 -0.0986195878 -1.9016661888 0 2.9558814067 2.9722143175 0.7390868059 0 0.905131991 2.6383709519 -0.4289152872 0 -1.3533342624 -1.3013742238 -0.7814566693 0 -1.4449087186 -2.5009269883 1.3044634307 0 2.7742200116 4.3427114201 0.5565548124 0 -2.7008319233 -1.5698903349 -1.0047370048 0 -2.7976439083 -2.7740107102 1.1011608 0 1.647829701 4.7843714862 -0.1250780871 0 -3.4077548503 -2.3019607892 -0.0546867356 0 1.1745882285 -0.0433315201 2.296799068 0 0.0416534838 0.5845240516 1.0954120182 0 1.1705088072 -2.189896422 1.292378415 0 4.3049291557 0.4814211288 0.4100089464 0 3.5033579706 -0.9800619733 1.0016220742 0 3.561552251 0.4635915846 2.0153185234 0 3.7374716816 -0.6712505442 -1.5685519489 0 3.1612026852 0.9302585587 -2.1149778201 0 2.4772881659 -0.5442677474 -2.8204624027 0 3.8329439126 2.618564308 1.2655233989 0 0.1406455978 1.9868340492 -0.8369070773 0 -0.7922517964 -0.7334446199 -1.5138659564 0 -0.9593262824 -2.8747942139 2.2001865128 0 3.4980556443 5.0546397778 0.9357700294 0 -3.1930931222 -1.2150527436 -1.9017846271 0 -3.3602834055 -3.3494146964 1.825879221 0 1.4779239767 5.8446172065 -0.2864947671