Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF3 octanol EM64L-G16RevC.01 27-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-2905262/Gau-6063.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2905262/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF3/op #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 CONF3 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 1.7354 1.4157 1.4316 1.4662 1.4518 1.3248 1.327 1.534 1.5243 1.5232 1.5269 1.0912 1.0872 1.5133 1.0957 1.388 1.3921 1.0911 1.0901 1.0901 1.3897 1.3923 1.0963 1.0887 1.0893 1.3859 1.0815 1.0849 1.387 1.0804 1.3854 1.084 1.3841 1.0817 1.3837 1.0818 1.3857 1.0818 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 110.8598 103.828 108.1996 116.0241 117.8787 101.7958 108.2472 112.7636 111.4769 113.4915 108.8523 101.1806 109.8651 114.6627 111.0652 113.2205 106.8559 104.7067 110.0399 108.8509 113.3372 110.8611 108.9138 122.0956 121.075 116.8107 111.2266 112.5191 109.4757 108.7092 107.3809 107.326 122.5061 119.0312 118.4591 115.3152 109.1268 108.4227 108.5573 108.1602 106.9437 119.3946 120.1926 120.4045 124.3809 115.1866 120.4322 120.9603 120.4388 118.5946 121.314 120.1601 118.5219 118.6863 121.0217 120.2911 119.399 119.9653 120.6351 119.0144 120.2696 120.7155 122.8099 116.5856 120.6018 119.6143 119.5489 120.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -26.6933 97.1252 1.0855 123.2054 -117.5114 40.4826 -77.0775 162.4368 -78.0801 164.3597 43.874 -63.4701 174.0721 57.9273 52.6662 -69.7916 174.0636 -0.2157 179.9757 -1.4084 179.1839 -38.9754 78.4749 -161.1834 76.2325 -166.3172 -45.9755 -160.4262 -42.9759 77.3659 -25.5296 156.094 -136.6929 44.9307 97.3643 -81.0122 57.1516 -65.094 175.6589 172.2457 50.0002 -69.247 -62.9868 174.7677 55.5206 23.4795 -96.46 140.706 -93.0921 146.9683 24.1343 146.6847 26.7451 -96.0888 0.6916 -178.6054 117.5431 -61.7538 -118.5532 62.1498 179.778 0.8237 -1.78 179.2656 -179.742 0.057 1.7991 -178.4019 -178.0065 1.0665 1.2943 -179.6327 177.9351 -1.3294 -1.3905 179.345 0.3406 -179.3411 179.2927 -0.389 -0.3042 179.4235 -179.3939 0.3338 0.4874 -179.2458 179.7637 0.0305 1.3453 -179.2701 -178.9706 0.414 179.4552 -0.6348 -0.2707 179.6393 -179.5461 0.5438 0.1858 -179.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1725.1455706295 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= 1.03D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.31D-07 NBFU= 549 Berny optimization. local minimum Step number 39 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00357 0.00406 0.00624 0.00817 0.01381 0.01683 0.01701 0.02102 0.02158 0.02205 0.02265 0.02269 0.02278 0.02281 0.02289 0.02310 0.02315 0.02334 0.02372 0.02514 0.02602 0.02633 0.03791 0.04084 0.04568 0.05132 0.05458 0.05563 0.05824 0.06236 0.07109 0.07168 0.07616 0.07986 0.08359 0.08545 0.08697 0.12222 0.14039 0.15221 0.15467 0.15798 0.15812 0.15908 0.15998 0.16000 0.16018 0.16030 0.16046 0.16075 0.16242 0.16327 0.16696 0.18586 0.18898 0.21182 0.21468 0.22025 0.22177 0.22813 0.23659 0.24069 0.24244 0.24868 0.25771 0.26225 0.29019 0.30056 0.30689 0.31583 0.32985 0.34137 0.34264 0.34402 0.34495 0.34662 0.34719 0.34889 0.34939 0.34993 0.35342 0.35419 0.35547 0.35567 0.35753 0.35784 0.35788 0.35823 0.36041 0.36408 0.37476 0.39949 0.42776 0.43559 0.43864 0.43958 0.46115 0.47400 0.47951 0.48083 0.48239 0.51915 0.58081 0.59065 -2.15297433e-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 3.34231 2.72019 2.77363 2.80670 2.77108 2.52805 2.53327 2.94779 2.90188 2.89890 2.91707 2.06119 2.05606 2.84828 2.06530 2.63443 2.64500 2.06564 2.06181 2.06260 2.64612 2.63885 2.07458 2.06109 2.06060 2.63215 2.04433 2.05232 2.62846 2.04584 2.63644 2.05025 2.62735 2.04840 2.63179 2.04648 2.62475 2.04634 2.05211 1.89170 1.79022 1.89371 2.02347 2.05115 1.80245 1.89364 1.95503 1.94299 1.96656 1.90100 1.81507 1.92077 1.96348 1.92423 1.95731 1.88298 1.81828 1.88998 1.89048 2.03446 1.92355 1.90098 2.14720 2.09493 2.04098 1.93170 1.94987 1.91037 1.90449 1.88524 1.88036 2.11532 2.09518 2.07263 1.99798 1.89733 1.87374 1.90311 1.90234 1.88635 2.08367 2.09034 2.10907 2.17193 2.01544 2.09580 2.11099 2.09428 2.07790 2.11445 2.09095 2.07778 2.07539 2.10964 2.09814 2.07538 2.10404 2.10377 2.07157 2.10643 2.10516 2.14321 2.03279 2.10718 2.08025 2.08165 2.12128 -0.72809 1.42168 0.44399 2.62045 -1.60367 0.69259 -1.37080 2.81330 -1.36751 2.85229 0.75321 -1.16597 2.98475 0.94815 0.83606 -1.29641 2.95018 0.00100 -3.13637 -0.00608 3.13485 -0.42445 1.63643 -2.54648 1.60419 -2.61811 -0.51784 -2.53737 -0.47648 1.62379 -0.18049 2.97498 -2.15246 1.00302 1.95186 -1.17585 1.01603 -1.11006 3.09196 3.03943 0.91335 -1.16781 -1.07876 3.07834 0.99718 0.00396 -2.07685 2.02860 -2.05454 2.14784 -0.02990 2.13009 0.04929 -2.12845 -0.97945 2.17416 1.06225 -2.06733 -3.03178 0.12182 -3.13630 0.02113 -0.00819 -3.13395 3.13463 -0.01136 0.00610 -3.13990 -3.12550 0.01835 0.00423 -3.13510 3.11896 -0.02203 -0.01091 3.13128 0.00370 -3.13238 3.12928 -0.00679 0.00398 -3.13985 -3.13984 -0.00049 0.00913 -3.13840 -3.13306 0.00260 0.00377 -3.13713 3.13988 -0.00102 3.13840 -0.00586 -0.00095 3.13797 3.13832 -0.00060 0.00265 -3.13626 -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 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0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 0.00003 -0.00006 0.00005 -0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00000 -0.00005 -0.00002 -0.00003 0.00001 -0.00009 -0.00006 -0.00000 0.00003 0.00009 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00003 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-0.00004 -0.00006 -0.00005 -0.00005 -0.00002 0.00006 0.00002 -0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00003 0.00011 -0.00001 0.00012 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 -0.00038 -0.00036 -0.00040 -0.00039 -0.00037 -0.00035 -0.00011 -0.00009 0.00000 0.00003 0.00012 0.00004 0.00001 -0.00007 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00004 3.34231 2.72018 2.77366 2.80670 2.77108 2.52805 2.53327 2.94780 2.90187 2.89889 2.91706 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.64613 2.63884 2.07458 2.06109 2.06060 2.63215 2.04432 2.05232 2.62845 2.04584 2.63645 2.05024 2.62735 2.04840 2.63180 2.04648 2.62473 2.04634 2.05210 1.89170 1.79022 1.89371 2.02348 2.05115 1.80245 1.89362 1.95505 1.94297 1.96656 1.90101 1.81509 1.92077 1.96349 1.92422 1.95730 1.88298 1.81826 1.88997 1.89046 2.03446 1.92356 1.90100 2.14721 2.09492 2.04098 1.93170 1.94987 1.91037 1.90449 1.88524 1.88035 2.11529 2.09521 2.07263 1.99797 1.89732 1.87375 1.90311 1.90234 1.88635 2.08367 2.09034 2.10907 2.17193 2.01543 2.09581 2.11099 2.09428 2.07791 2.11446 2.09095 2.07778 2.07539 2.10964 2.09814 2.07538 2.10403 2.10377 2.07157 2.10645 2.10515 2.14321 2.03279 2.10718 2.08025 2.08164 2.12129 -0.72811 1.42167 0.44403 2.62049 -1.60363 0.69258 -1.37078 2.81331 -1.36751 2.85231 0.75322 -1.16602 2.98470 0.94811 0.83600 -1.29646 2.95013 0.00099 -3.13632 -0.00606 3.13484 -0.42442 1.63647 -2.54645 1.60420 -2.61810 -0.51783 -2.53736 -0.47648 1.62379 -0.18041 2.97495 -2.15235 1.00301 1.95198 -1.17585 1.01603 -1.11005 3.09197 3.03946 0.91338 -1.16778 -1.07876 3.07834 0.99718 0.00391 -2.07687 2.02853 -2.05459 2.14781 -0.02997 2.13007 0.04928 -2.12850 -0.97983 2.17380 1.06185 -2.06772 -3.03215 0.12147 -3.13641 0.02104 -0.00819 -3.13392 3.13475 -0.01132 0.00610 -3.13997 -3.12550 0.01835 0.00422 -3.13512 3.11896 -0.02202 -0.01089 3.13132 0.00370 -3.13237 3.12926 -0.00682 0.00399 -3.13986 -3.13984 -0.00050 0.00912 -3.13837 -3.13308 0.00261 0.00376 -3.13711 3.13987 -0.00100 3.13841 -0.00585 -0.00093 3.13799 3.13832 -0.00061 0.00262 -3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001475 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.593212e-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 1.7687 1.4395 1.4677 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.4003 1.3964 1.0978 1.0907 1.0904 1.3929 1.0818 1.086 1.3909 1.0826 1.3951 1.0849 1.3903 1.084 1.3927 1.0829 1.389 1.0829 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.3862 102.5722 108.5017 115.9364 117.5224 103.2726 108.4974 112.0148 111.3254 112.6755 108.9191 103.9961 110.0521 112.4992 110.25 112.1453 107.887 104.1795 108.2877 108.3162 116.5657 110.2114 108.9184 123.0256 120.0306 116.9393 110.6783 111.7195 109.4559 109.1192 108.0162 107.7366 121.1987 120.0448 118.753 114.4757 108.7091 107.3572 109.0401 108.9959 108.08 119.3855 119.7674 120.8407 124.4425 115.4764 120.0807 120.9511 119.9936 119.0552 121.1492 119.8029 119.048 118.9111 120.8736 120.2145 118.9105 120.5523 120.537 118.6924 120.6897 120.617 122.797 116.4705 120.7325 119.1896 119.2696 121.5406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.7166 81.4564 25.4386 150.141 -91.8838 39.6824 -78.5412 161.1905 -78.3525 163.4239 43.1555 -66.8052 171.0136 54.325 47.9026 -74.2786 169.0328 0.0575 -179.701 -0.3482 179.6139 -24.3192 93.7607 -145.9026 91.9134 -150.0066 -29.6699 -145.3803 -27.3003 93.0364 -10.3416 170.4539 -123.3266 57.4689 111.8332 -67.3713 58.214 -63.6017 177.1565 174.1468 52.3311 -66.9107 -61.8085 176.3758 57.134 0.2268 -118.9946 116.2301 -117.7167 123.0619 -1.7134 122.0454 2.824 -121.9513 -56.1182 124.5701 60.8625 -118.4492 -173.7084 6.9799 -179.6968 1.2106 -0.4694 -179.562 179.6011 -0.6509 0.3492 -179.9028 -179.0778 1.0514 0.2426 -179.6282 178.7034 -1.2622 -0.6251 179.4093 0.212 -179.472 179.2947 -0.3893 0.2282 -179.9001 -179.8998 -0.0281 0.523 -179.8169 -179.5111 0.1489 0.2159 -179.7446 179.902 -0.0584 179.8173 -0.3358 -0.0544 179.7925 179.8124 -0.0344 0.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463093293 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 6.684451 0.000000 7.625966 1.415679 0.000000 5.226969 4.921144 4.792750 0.000000 7.216677 2.268494 1.466192 3.784493 0.000000 6.740088 2.343283 2.328622 4.255157 1.534013 0.000000 6.028779 1.431634 2.344588 4.649573 2.364960 1.526918 0.000000 6.321158 2.881345 2.423403 2.403334 1.524324 2.527648 2.991318 0.000000 8.513229 3.643446 2.489585 4.426605 1.523179 2.556571 3.752149 2.478737 0.000000 4.516598 2.413391 3.443067 4.055350 3.246689 2.540133 1.513300 3.164789 4.702618 0.000000 8.893305 2.322829 1.451753 6.142529 2.474894 2.998021 3.131848 3.754143 2.877936 4.507766 0.000000 6.506322 3.224397 2.787481 2.770333 2.549235 3.719601 3.796440 1.388033 3.388167 3.822625 4.152022 0.000000 5.687826 3.933738 3.700903 1.324849 2.540078 2.985739 3.594086 1.392077 3.231545 3.343793 4.971884 2.368031 0.000000 3.990192 2.756169 3.795327 3.928768 3.831365 3.614817 2.545907 3.314783 5.326299 1.389701 5.027800 3.460459 3.575486 0.000000 3.986682 3.707362 4.627180 4.308049 4.131044 3.104460 2.504709 4.011150 5.419370 1.392307 5.600988 4.858050 3.727160 2.390368 0.000000 6.075088 4.393323 4.150759 2.380561 3.811536 4.824396 4.828377 2.394902 4.567363 4.463913 5.531751 1.385862 2.696628 3.811308 5.322361 0.000000 2.701793 4.141985 5.123794 4.053217 5.008285 4.763837 3.818792 4.222026 6.441361 2.416248 6.399795 4.256001 4.116016 1.387005 2.767068 4.166997 0.000000 2.702591 4.833267 5.771940 4.425200 5.242901 4.386822 3.792803 4.792560 6.518595 2.421305 6.862603 5.461776 4.249923 2.774973 1.385367 5.592436 2.408442 0.000000 5.410063 5.083822 4.948752 1.326975 4.254701 4.995105 5.145263 2.731548 4.956317 4.525439 6.356230 2.382837 2.271610 4.002375 5.038668 1.384117 4.044188 5.079603 0.000000 1.735445 4.993077 5.964099 4.290093 5.598586 5.064971 4.293647 4.867446 6.955157 2.781214 7.190612 5.188985 4.412075 2.392203 2.387832 5.063597 1.383701 1.385727 4.599759 0.000000 7.685200 2.883873 2.717456 5.255723 2.163697 1.091218 2.172557 3.458351 2.686424 3.418113 2.829443 4.618755 3.954665 4.569287 3.862939 5.805096 5.752515 5.205108 6.023826 6.004404 0.000000 6.305060 3.256703 3.309533 3.850359 2.219722 1.087235 2.196049 2.742501 3.009508 2.641546 4.059599 4.070505 2.652118 3.790327 2.731356 4.957013 4.701164 3.892092 4.821007 4.729591 1.749536 0.000000 6.476683 2.064876 3.055388 5.682675 3.256071 2.173359 1.095668 4.067059 4.485490 2.136698 3.421224 4.862738 4.623711 3.232455 2.801777 5.904676 4.424180 4.119331 6.216483 4.768344 2.348446 2.786784 0.000000 9.051189 4.075233 2.747448 4.674577 2.171182 3.499823 4.492536 2.755806 1.091106 5.387951 3.104535 3.243105 3.658925 5.789090 6.235977 4.376809 6.885091 7.267000 4.954918 7.540822 3.687679 4.004124 5.280209 0.000000 9.238512 3.948171 2.825815 5.433831 2.186380 2.772282 4.001254 3.450906 1.090103 5.176964 2.663280 4.367913 4.185972 5.959522 5.844140 5.607868 7.152390 7.055208 6.018099 7.621926 2.451064 3.321062 4.501061 1.772536 0.000000 8.415765 4.403608 3.417134 4.058483 2.148380 2.872514 4.242301 2.668161 1.090085 4.973483 3.924324 3.735238 2.932886 5.649820 5.455062 4.692461 6.613811 6.446358 4.789102 6.955561 3.068884 2.922482 5.003600 1.757668 1.756242 0.000000 9.025683 2.679982 2.161110 6.519854 2.776213 2.760519 3.025809 4.228632 3.101250 4.524530 1.096254 4.891764 5.263522 5.307563 5.427600 6.260100 6.673942 6.770523 6.922952 7.294717 2.227622 3.781572 3.035006 3.612999 2.595117 4.020616 0.000000 9.680783 3.268623 2.080535 6.407118 2.805140 3.629144 4.060766 4.031978 2.643906 5.388574 1.088708 4.358119 5.256469 5.863803 6.450731 5.725295 7.202700 7.691260 6.587080 8.005018 3.402286 4.602914 4.433115 2.582054 2.330567 3.717799 1.773901 0.000000 9.208229 2.531806 2.072129 6.858192 3.385682 3.843661 3.590481 4.488400 3.921998 4.894108 1.089313 4.641390 5.768085 5.245182 6.083374 5.971862 6.619125 7.306295 6.925900 7.522958 3.712817 4.928759 3.728482 4.017493 3.732478 4.980805 1.769959 1.750180 0.000000 7.234408 3.032055 2.456175 3.851840 2.764993 4.047214 3.975050 2.146217 3.538853 4.252435 3.667672 1.081524 3.360488 3.845947 5.455365 2.146495 4.788086 6.165336 3.370034 5.866214 4.806631 4.632738 4.947860 3.208976 4.384723 4.145126 4.571819 3.820594 3.974707 0.000000 5.870012 4.294712 4.096237 2.038504 2.753375 2.745374 3.631084 2.155164 3.260434 3.462210 5.196242 3.364399 1.084870 4.045243 3.511777 3.780484 4.575381 4.108031 3.230557 4.590221 3.586165 2.068673 4.526615 3.930048 4.048921 2.735477 5.269196 5.496093 6.086027 4.278984 0.000000 4.829017 2.393520 3.365887 4.236399 3.737800 3.868424 2.771864 3.245534 5.213768 2.149357 4.597198 3.031976 3.861954 1.080373 3.377707 3.480430 2.127290 3.855171 4.037158 3.363573 4.776152 4.283698 3.496154 5.504474 5.858837 5.698301 5.067085 5.394590 4.667991 3.152429 4.514332 0.000000 4.830576 4.088620 4.884001 4.857529 4.269758 2.965907 2.699179 4.436782 5.380925 2.151804 5.656482 5.481168 4.114231 3.378919 1.084036 6.073401 3.850990 2.128043 5.757154 3.363821 3.478269 2.442075 2.743416 6.317481 5.643253 5.346591 5.283891 6.480453 6.224238 6.063605 3.630133 4.284635 0.000000 6.528908 5.023370 4.801472 3.348951 4.698471 5.774531 5.641150 3.384170 5.418768 5.259673 6.122638 2.153140 3.777715 4.406913 6.186795 1.081749 4.650386 6.374203 2.143918 5.669131 6.732353 5.986188 6.684045 5.079792 6.436906 5.625364 6.952888 6.275732 6.419959 2.490731 4.860913 3.903749 7.005360 0.000000 2.851734 4.755561 5.680377 4.445625 5.687736 5.651395 4.687147 4.758957 7.096398 3.393211 6.986603 4.484061 4.721472 2.143153 3.848899 4.150429 1.081841 3.390395 4.121557 2.147231 6.657932 5.654716 5.318923 7.406551 7.869311 7.304014 7.385642 7.745663 7.111449 4.937656 5.334769 2.444466 4.932830 4.388798 0.000000 2.853652 5.801291 6.695429 5.036484 6.051528 5.078356 4.649048 5.638424 7.219828 3.399361 7.728482 6.399485 4.926995 3.856774 2.144866 6.479031 3.390586 1.081809 5.813067 2.149873 5.800259 4.426302 4.863483 8.028772 7.710621 7.031334 7.539958 8.540249 8.221858 7.157002 4.607049 4.936978 2.448362 7.285523 4.287037 0.000000 5.373861 6.078686 6.006267 2.055442 5.337994 6.028695 6.120998 3.815510 6.002702 5.350232 7.420486 3.374305 3.239849 4.697376 5.741896 2.149405 4.447319 5.547399 1.084422 4.904842 7.068176 5.783160 7.170770 5.959392 7.071925 5.772415 8.000532 7.643744 7.954512 4.280066 4.089737 4.766074 6.506216 2.481799 4.335088 6.192978 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5638654 0.2351296 0.1968576 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.685925 0.000000 7.966926 1.439462 0.000000 7.575473 5.093427 4.868142 0.000000 7.820266 2.282264 1.485242 3.804295 0.000000 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5.069479 2.406069 4.681690 5.208756 5.589059 1.392875 2.711895 4.339160 6.555277 0.000000 2.733200 4.270129 5.420814 5.095842 5.207693 4.504063 3.814399 4.776833 6.649893 2.428745 6.538536 4.913716 4.867479 1.390922 2.787535 5.124981 0.000000 2.731220 4.688614 5.997017 7.015177 5.989263 4.838417 3.807280 6.160020 7.355894 2.431442 6.665005 6.540502 6.434832 2.791895 1.395145 7.117624 2.427450 0.000000 7.684191 5.173229 5.007824 1.340547 4.282644 5.038695 5.559920 2.749093 4.971285 5.562872 6.420062 2.396998 2.290013 4.572648 6.868162 1.390335 5.197452 7.315913 0.000000 1.768673 4.967011 6.241768 6.389655 6.120744 5.163371 4.291505 5.939348 7.544394 2.784435 7.161643 6.169118 6.060546 2.397332 2.395063 6.486686 1.392683 1.388955 6.574766 0.000000 7.594502 3.102961 2.916997 5.193677 2.188552 1.090735 2.176712 3.441890 2.617794 3.332433 3.095605 4.620403 3.889290 4.159884 4.114703 5.788716 5.398915 5.365745 5.984805 5.887667 0.000000 6.406927 3.148625 3.297926 3.818322 2.217212 1.088022 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1.767535 1.762760 0.000000 8.814749 2.728060 2.165516 6.552835 2.757200 2.797513 2.795125 4.230378 3.030947 4.281637 1.097822 4.895424 5.277247 5.251983 5.008038 6.279251 6.582636 6.392983 6.956266 7.050610 2.484446 3.873818 2.454055 3.550191 2.480959 3.941680 0.000000 9.902394 3.298940 2.089483 6.416744 2.860739 3.735050 3.957953 4.073424 2.700290 5.407671 1.090682 4.455513 5.251967 6.063920 6.375769 5.807950 7.441746 7.705454 6.629661 8.148770 3.664106 4.747259 3.969774 2.619775 2.376156 3.775411 1.782145 0.000000 8.997300 2.518969 2.072048 6.937542 3.399492 3.869166 3.372225 4.520568 3.942725 4.662838 1.090423 4.667172 5.823557 5.459137 5.440559 6.022472 6.744145 6.735727 7.000778 7.281615 3.967638 4.927904 3.191748 4.061901 3.713679 4.996101 1.781443 1.765445 0.000000 7.904801 2.749510 2.402589 3.873161 2.790048 3.951595 3.900915 2.147393 3.779235 4.469277 3.706030 1.081810 3.370907 4.124125 5.797959 2.157632 5.247314 6.659879 3.386319 6.407538 4.830451 4.373067 4.753730 3.572124 4.579321 4.401053 4.559668 3.974521 3.968863 0.000000 7.637858 4.511865 4.158148 2.054035 2.740413 2.911138 4.158071 2.159256 3.028725 4.545363 5.220596 3.376002 1.086043 4.212579 5.728025 3.797245 5.179342 6.482019 3.253220 6.228497 3.490080 2.294588 5.034158 3.628130 3.866066 2.405326 5.273998 5.451487 6.133391 4.285614 0.000000 4.870762 2.808944 3.616283 3.441208 3.294178 3.071754 2.744924 2.672567 4.738565 2.156025 4.931836 2.825920 3.003605 1.082611 3.391524 3.267281 2.137598 3.874469 3.527391 3.375991 4.138367 2.817185 3.788013 5.253077 5.417443 4.937603 5.170320 5.684311 5.296946 3.260190 3.544221 0.000000 4.874351 3.795091 4.958040 7.277552 5.123709 3.862868 2.714826 5.816932 6.313915 2.152462 5.207385 6.390931 6.351686 3.393056 1.084944 7.330812 3.872440 2.143226 7.700675 3.375951 4.057085 4.062498 2.308880 7.167619 6.231886 6.711834 4.716529 6.261070 5.259541 6.343325 6.280948 4.293557 0.000000 8.074305 4.921748 4.813505 3.368128 4.730958 5.730598 5.807653 3.396297 5.581037 5.874538 6.181612 2.159770 3.795277 4.953673 7.172394 1.083965 5.605115 7.655715 2.150546 6.954669 6.724602 5.726920 6.814441 5.304701 6.576165 5.819247 6.971313 6.382679 6.465341 2.503710 4.880119 3.937787 7.968201 0.000000 2.871340 4.970308 6.012480 4.885413 5.727201 5.216738 4.685958 5.017374 7.134638 3.411116 7.249122 4.990035 4.948155 2.153792 3.870472 4.899787 1.082948 3.406724 4.839638 2.155218 6.175170 4.705804 5.520762 7.685199 7.786309 7.195220 7.392837 8.083609 7.475060 5.422042 5.362161 2.467222 4.955359 5.278698 0.000000 2.870960 5.596577 6.911875 8.064157 6.948239 5.721090 4.673952 7.207592 8.269768 3.413337 7.447991 7.608071 7.473169 3.874762 2.158982 8.197508 3.407777 1.082875 8.388328 2.152637 6.122272 5.541873 4.637820 9.107754 8.377529 8.513724 7.089655 8.507632 7.459085 7.691754 7.459829 4.957323 2.474678 8.718314 4.299434 0.000000 8.014393 6.181261 6.070500 2.067380 5.367302 6.076127 6.562113 3.834636 6.011778 6.429898 7.488429 3.389914 3.259768 5.317397 7.678891 2.157633 5.724650 7.983800 1.085927 7.102134 7.024104 5.644879 7.647452 5.940799 7.084255 5.786453 8.039428 7.683175 8.038246 4.298951 4.115899 4.322294 8.569933 2.490773 5.180312 9.037757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823379 0.1999054 0.1571797 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= 567 567 567 567 567 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 1691.2942831996 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 -0.0439957387 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 1701.9752610538 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 -0.0453781207 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 1694.4521197374 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 -0.0445691936 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 1693.2769862960 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 -0.0446278686 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 1691.3628353560 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 -0.0444544800 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 1687.3072890452 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 -0.0441387718 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 1684.6604675165 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 -0.0439777783 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 1682.4211855046 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 -0.0438421586 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 1677.7251105764 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 -0.0435970210 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 1669.9795709484 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 -0.0432081499 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 1671.0267993639 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 -0.0432651461 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 1673.0056657293 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 -0.0433740255 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 1653.9432316664 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 -0.0424355138 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 1668.4358924354 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 -0.0432393166 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 1674.1407569614 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 -0.0435793597 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 1660.2263750929 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 -0.0429103166 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 1666.0387946397 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 -0.0431424326 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 1667.7005258789 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 -0.0432174841 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 1670.1879571868 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 -0.0433029481 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 1653.5169800610 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 -0.0423574752 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 1661.1668221997 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 -0.0428466549 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 1664.6171890834 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 -0.0430496736 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 1663.9692390289 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 -0.0430074593 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 1659.2581374593 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 -0.0427546101 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 1660.7569191283 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 -0.0428753914 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 1662.3593902181 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 -0.0429839735 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 1653.9889691948 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 -0.0425105104 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 1657.9728490013 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 -0.0427703745 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 1649.8849058378 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 -0.0423190732 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 1657.1727722051 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 -0.0427867243 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 1653.7174886621 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 -0.0426399433 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 1653.6712061449 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 -0.0426630758 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 1653.4025968141 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 -0.0426339599 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 1654.1541355455 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 -0.0426933618 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 1653.9197192932 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 -0.0426782771 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 1653.8567235553 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 -0.0426735309 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 1653.9018436397 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 -0.0426755341 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 1653.9166595301 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 -0.0426767100 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.61984397590 -1264.83405641958 -0.214212443677 -1265.07894562197 -0.244889202393 -1265.08860873653 -0.009663114562 -1265.09233197782 -0.003723241291 -1265.09265060084 -0.000318623011 -1265.09267715774 -0.000026556903 -1265.09267779516 -0.000000637419 -1265.09267800932 -0.000000214160 -1265.09267802430 -0.000000014982 -1265.09267802674 -0.000000002443 -1265.09267802672 0.000000000023 -1265.09267802671 0.000000000006 -1265.09267802684 -0.000000000131 -1265.09267802694 -0.000000000096 -1265.09267803 15 1.261006526575e+03 -6.416552820516e+03 2.165357141659e+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. 2.31899288e+00 -8.87891911e-01 4.74157538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.014332255 0.003429111 0.000016049 -0.006788483 -0.008912219 -0.015911335 0.013020830 0.010051067 -0.004910304 -0.008628609 0.003233514 0.009185394 0.001102978 0.004049195 0.006446940 0.000474491 -0.002949371 0.007885523 -0.006135938 -0.007897713 0.009206041 0.000286212 0.001700890 -0.000245687 0.004484986 0.002128590 0.003650569 -0.000011828 -0.002247841 -0.000641023 0.009137807 -0.003423074 -0.001615906 0.003114425 0.000205444 -0.004484918 0.005022187 -0.005894836 0.007130965 0.002406033 0.000597758 -0.004320912 0.001249783 -0.002790132 0.004022278 0.000186884 0.001878531 -0.004187367 -0.001782154 0.002212234 -0.004548025 -0.001962871 -0.001887167 0.004581632 -0.004665164 0.006916001 -0.006374364 0.006785753 -0.001430423 -0.000083604 0.000480768 0.000106618 -0.000965512 -0.000276896 0.000449351 -0.000972887 0.000306352 0.000288177 -0.000826449 0.000167279 0.000738851 -0.001655552 0.000285477 -0.001533147 -0.000267916 -0.001602664 0.000387879 0.000952215 -0.001588755 -0.000858067 0.001490689 0.000673453 0.001694232 0.000037283 -0.001626021 -0.000452359 -0.001488944 0.000447904 -0.001108015 -0.000055775 0.000438040 -0.000396530 0.000038612 0.001746752 -0.000061468 0.000288258 0.000784501 -0.000313877 0.000429637 -0.000206139 0.000614138 -0.001445731 -0.000893310 0.000650288 -0.000508697 -0.000993119 -0.000052087 0.000549848 -0.001108689 0.000876457 -0.000401024 0.015911335 0.004230528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09705300747 -1265.09705507722 -0.000002069746 -1265.09705507326 0.000000003952 -1265.09705510732 -0.000000034060 -1265.09705510774 -0.000000000418 -1265.09705510805 -0.000000000311 -1265.09705510816 -0.000000000109 -1265.09705510790 0.000000000266 -1265.09705511 8 1.260445488375e+03 -6.273172175510e+03 2.093757930577e+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) PT287172.800S Sat Nov 27 19:29:48 2021 1.38905065e+00 -1.85848084e+00 4.54835759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0970551 5.638E-9 5.952E-6 0.1111785,-0.514027,0.4028485,-4.9058726,5.1051821,-10.1639522 C01 [X(C16H17Cl1N2O1)] 2.0656163 -0.9614842 0.6317166 0.000000887 0.000000566 -0.000012817 0.000011788 0.000002709 0.000000103 -0.000000428 -0.000001896 0.000006801 -0.000002762 0.000000605 -0.000010887 0.000003827 -0.000000977 0.000001959 -0.000006948 0.000005614 0.000000220 -0.000006359 -0.000001603 0.000015398 0.000003480 0.000001302 -0.000003111 -0.000005271 0.000002349 0.000007802 0.000000683 -0.000007512 -0.000000015 0.000000966 -0.000001026 0.000010920 0.000004242 -0.000003498 -0.000003543 0.000001453 -0.000000510 -0.000005881 -0.000001123 0.000005173 -0.000003280 -0.000003450 0.000004338 0.000001254 0.000004923 -0.000007056 -0.000008294 0.000002520 -0.000001893 -0.000008813 -0.000001715 0.000001830 -0.000003472 0.000004927 -0.000000262 -0.000011871 -0.000000472 -0.000001936 -0.000006753 -0.000006243 0.000004205 0.000008288 -0.000007655 0.000003348 0.000000529 -0.000000134 0.000001682 0.000007885 -0.000001464 -0.000000108 0.000006283 -0.000004806 0.000003551 0.000010588 -0.000004650 0.000005519 0.000004711 -0.000001752 0.000000091 0.000014976 0.000000064 -0.000003468 0.000013139 0.000005497 -0.000006397 0.000013297 0.000006953 -0.000006042 0.000000244 -0.000007026 0.000005128 -0.000005619 0.000002233 -0.000001104 -0.000005646 -0.000002614 0.000003350 0.000005115 0.000008974 -0.000006696 -0.000010172 0.000002608 0.000000263 -0.000012345 -0.000004348 0.000003427 -0.000000973 0.000003195 -0.000003067 -0.000016020 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-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF3 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 CONF3 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/CONF3/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 1.7687 1.4395 1.4677 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.4003 1.3964 1.0978 1.0907 1.0904 1.3929 1.0818 1.086 1.3909 1.0826 1.3951 1.0849 1.3903 1.084 1.3927 1.0829 1.389 1.0829 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 108.3862 102.5722 108.5017 115.9364 117.5224 103.2726 108.4974 112.0148 111.3254 112.6755 108.9191 103.9961 110.0521 112.4992 110.25 112.1453 107.887 104.1795 108.2877 108.3162 116.5657 110.2114 108.9184 123.0256 120.0306 116.9393 110.6783 111.7195 109.4559 109.1192 108.0162 107.7366 121.1987 120.0448 118.753 114.4757 108.7091 107.3572 109.0401 108.9959 108.08 119.3855 119.7674 120.8407 124.4425 115.4764 120.0807 120.9511 119.9936 119.0552 121.1492 119.8029 119.048 118.9111 120.8736 120.2145 118.9105 120.5523 120.537 118.6924 120.6897 120.617 122.797 116.4705 120.7325 119.1896 119.2696 121.5406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -41.7166 81.4564 25.4386 150.141 -91.8838 39.6824 -78.5412 161.1905 -78.3525 163.4239 43.1555 -66.8052 171.0136 54.325 47.9026 -74.2786 169.0328 0.0575 -179.701 -0.3482 179.6139 -24.3192 93.7607 -145.9026 91.9134 -150.0066 -29.6699 -145.3803 -27.3003 93.0364 -10.3416 170.4539 -123.3266 57.4689 111.8332 -67.3713 58.214 -63.6017 177.1565 174.1468 52.3311 -66.9107 -61.8085 176.3758 57.134 0.2268 -118.9946 116.2301 -117.7167 123.0619 -1.7134 122.0454 2.824 -121.9513 -56.1182 124.5701 60.8625 -118.4492 -173.7084 6.9799 -179.6968 1.2106 -0.4694 -179.562 179.6011 -0.6509 0.3492 -179.9028 -179.0778 1.0514 0.2426 -179.6282 178.7034 -1.2622 -0.6251 179.4093 0.212 -179.472 179.2947 -0.3893 0.2282 -179.9001 -179.8998 -0.0281 0.523 -179.8169 -179.5111 0.1489 0.2159 -179.7446 179.902 -0.0584 179.8173 -0.3358 -0.0544 179.7925 179.8124 -0.0344 0.1521 -179.6947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00403 0.00440 0.00563 0.00711 0.01450 0.01468 0.01649 0.01718 0.01741 0.01757 0.02030 0.02037 0.02224 0.02460 0.02600 0.02673 0.02776 0.02891 0.02931 0.02982 0.03409 0.03514 0.03818 0.03911 0.04036 0.04499 0.04576 0.04646 0.05282 0.05534 0.05958 0.06036 0.06157 0.07255 0.07833 0.08362 0.08703 0.10632 0.11088 0.11285 0.11609 0.11637 0.11912 0.12294 0.12593 0.12772 0.12894 0.13360 0.13615 0.14428 0.15144 0.15475 0.16190 0.17155 0.17573 0.18011 0.19062 0.19259 0.19612 0.20036 0.20175 0.20483 0.21813 0.22595 0.22920 0.23783 0.24947 0.25610 0.26444 0.27814 0.28190 0.28566 0.29218 0.30001 0.31475 0.32513 0.32790 0.33497 0.33638 0.33786 0.33920 0.34078 0.34490 0.34660 0.34837 0.35134 0.35259 0.35549 0.35791 0.35974 0.36114 0.36159 0.36659 0.37495 0.41065 0.41580 0.42074 0.43460 0.46252 0.46401 0.46641 0.49206 0.50342 0.53836 Angle between quadratic step and forces= 76.20 degrees. 1 2 0.00025809 0.00000004 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 3.34231 2.72019 2.77363 2.80670 2.77108 2.52805 2.53327 2.94779 2.90188 2.89890 2.91707 2.06119 2.05606 2.84828 2.06530 2.63443 2.64500 2.06564 2.06181 2.06260 2.64612 2.63885 2.07458 2.06109 2.06060 2.63215 2.04433 2.05232 2.62846 2.04584 2.63644 2.05025 2.62735 2.04840 2.63179 2.04648 2.62475 2.04634 2.05211 1.89170 1.79022 1.89371 2.02347 2.05115 1.80245 1.89364 1.95503 1.94299 1.96656 1.90100 1.81507 1.92077 1.96348 1.92423 1.95731 1.88298 1.81828 1.88998 1.89048 2.03446 1.92355 1.90098 2.14720 2.09493 2.04098 1.93170 1.94987 1.91037 1.90449 1.88524 1.88036 2.11532 2.09518 2.07263 1.99798 1.89733 1.87374 1.90311 1.90234 1.88635 2.08367 2.09034 2.10907 2.17193 2.01544 2.09580 2.11099 2.09428 2.07790 2.11445 2.09095 2.07778 2.07539 2.10964 2.09814 2.07538 2.10404 2.10377 2.07157 2.10643 2.10516 2.14321 2.03279 2.10718 2.08025 2.08165 2.12128 -0.72809 1.42168 0.44399 2.62045 -1.60367 0.69259 -1.37080 2.81330 -1.36751 2.85229 0.75321 -1.16597 2.98475 0.94815 0.83606 -1.29641 2.95018 0.00100 -3.13637 -0.00608 3.13485 -0.42445 1.63643 -2.54648 1.60419 -2.61811 -0.51784 -2.53737 -0.47648 1.62379 -0.18049 2.97498 -2.15246 1.00302 1.95186 -1.17585 1.01603 -1.11006 3.09196 3.03943 0.91335 -1.16781 -1.07876 3.07834 0.99718 0.00396 -2.07685 2.02860 -2.05454 2.14784 -0.02990 2.13009 0.04929 -2.12845 -0.97945 2.17416 1.06225 -2.06733 -3.03178 0.12182 -3.13630 0.02113 -0.00819 -3.13395 3.13463 -0.01136 0.00610 -3.13990 -3.12550 0.01835 0.00423 -3.13510 3.11896 -0.02203 -0.01091 3.13128 0.00370 -3.13238 3.12928 -0.00679 0.00398 -3.13985 -3.13984 -0.00049 0.00913 -3.13840 -3.13306 0.00260 0.00377 -3.13713 3.13988 -0.00102 3.13840 -0.00586 -0.00095 3.13797 3.13832 -0.00060 0.00265 -3.13626 -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 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00007 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00007 0.00008 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00007 0.00008 0.00008 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00007 -0.00003 0.00009 -0.00002 0.00010 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00008 -0.00006 -0.00012 -0.00010 -0.00007 -0.00013 -0.00007 -0.00005 -0.00011 -0.00041 -0.00040 -0.00044 -0.00043 -0.00038 -0.00037 -0.00011 -0.00009 -0.00001 0.00001 0.00011 0.00006 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00007 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00007 0.00008 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00007 0.00008 0.00008 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00007 -0.00003 0.00009 -0.00002 0.00010 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00008 -0.00006 -0.00012 -0.00010 -0.00007 -0.00013 -0.00007 -0.00005 -0.00011 -0.00041 -0.00040 -0.00044 -0.00043 -0.00038 -0.00037 -0.00011 -0.00009 -0.00001 0.00001 0.00011 0.00006 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 3.34230 2.72016 2.77369 2.80669 2.77108 2.52805 2.53327 2.94781 2.90188 2.89889 2.91705 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.64614 2.63884 2.07458 2.06109 2.06061 2.63215 2.04432 2.05232 2.62845 2.04584 2.63645 2.05024 2.62735 2.04840 2.63180 2.04648 2.62474 2.04634 2.05210 1.89169 1.79023 1.89372 2.02348 2.05115 1.80246 1.89362 1.95505 1.94296 1.96656 1.90101 1.81509 1.92078 1.96349 1.92422 1.95729 1.88297 1.81825 1.88996 1.89045 2.03447 1.92357 1.90101 2.14721 2.09492 2.04098 1.93169 1.94987 1.91038 1.90449 1.88524 1.88036 2.11529 2.09520 2.07263 1.99797 1.89733 1.87375 1.90311 1.90234 1.88634 2.08367 2.09033 2.10907 2.17193 2.01544 2.09581 2.11099 2.09428 2.07791 2.11446 2.09094 2.07779 2.07539 2.10965 2.09814 2.07538 2.10403 2.10377 2.07157 2.10645 2.10515 2.14321 2.03279 2.10718 2.08025 2.08164 2.12129 -0.72812 1.42166 0.44406 2.62052 -1.60360 0.69256 -1.37079 2.81330 -1.36755 2.85229 0.75319 -1.16601 2.98471 0.94811 0.83603 -1.29643 2.95015 0.00099 -3.13634 -0.00606 3.13483 -0.42438 1.63651 -2.54640 1.60424 -2.61805 -0.51778 -2.53733 -0.47643 1.62384 -0.18042 2.97495 -2.15237 1.00300 1.95195 -1.17586 1.01598 -1.11010 3.09192 3.03942 0.91334 -1.16783 -1.07881 3.07830 0.99713 0.00387 -2.07691 2.02848 -2.05464 2.14776 -0.03004 2.13002 0.04924 -2.12856 -0.97986 2.17376 1.06181 -2.06776 -3.03217 0.12145 -3.13641 0.02104 -0.00820 -3.13393 3.13474 -0.01130 0.00611 -3.13994 -3.12551 0.01834 0.00421 -3.13513 3.11897 -0.02201 -0.01089 3.13131 0.00370 -3.13237 3.12927 -0.00681 0.00399 -3.13986 -3.13983 -0.00050 0.00912 -3.13837 -3.13307 0.00261 0.00376 -3.13710 3.13987 -0.00099 3.13840 -0.00585 -0.00093 3.13800 3.13832 -0.00061 0.00263 -3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001610 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.894659e-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 1.7687 1.4395 1.4677 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.4003 1.3964 1.0978 1.0907 1.0904 1.3929 1.0818 1.086 1.3909 1.0826 1.3951 1.0849 1.3903 1.084 1.3927 1.0829 1.389 1.0829 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 108.3862 102.5722 108.5017 115.9364 117.5224 103.2726 108.4974 112.0148 111.3254 112.6755 108.9191 103.9961 110.0521 112.4992 110.25 112.1453 107.887 104.1795 108.2877 108.3162 116.5657 110.2114 108.9184 123.0256 120.0306 116.9393 110.6783 111.7195 109.4559 109.1192 108.0162 107.7366 121.1987 120.0448 118.753 114.4757 108.7091 107.3572 109.0401 108.9959 108.08 119.3855 119.7674 120.8407 124.4425 115.4764 120.0807 120.9511 119.9936 119.0552 121.1492 119.8029 119.048 118.9111 120.8736 120.2145 118.9105 120.5523 120.537 118.6924 120.6897 120.617 122.797 116.4705 120.7325 119.1896 119.2696 121.5406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -41.7166 81.4564 25.4386 150.141 -91.8838 39.6824 -78.5412 161.1905 -78.3525 163.4239 43.1555 -66.8052 171.0136 54.325 47.9026 -74.2786 169.0328 0.0575 -179.701 -0.3482 179.6139 -24.3192 93.7607 -145.9026 91.9134 -150.0066 -29.6699 -145.3803 -27.3003 93.0364 -10.3416 170.4539 -123.3266 57.4689 111.8332 -67.3713 58.214 -63.6017 177.1565 174.1468 52.3311 -66.9107 -61.8085 176.3758 57.134 0.2268 -118.9946 116.2301 -117.7167 123.0619 -1.7134 122.0454 2.824 -121.9513 -56.1182 124.5701 60.8625 -118.4492 -173.7084 6.9799 -179.6968 1.2106 -0.4694 -179.562 179.6011 -0.6509 0.3492 -179.9028 -179.0778 1.0514 0.2426 -179.6282 178.7034 -1.2622 -0.6251 179.4093 0.212 -179.472 179.2947 -0.3893 0.2282 -179.9001 -179.8998 -0.0281 0.523 -179.8169 -179.5111 0.1489 0.2159 -179.7446 179.902 -0.0584 179.8173 -0.3358 -0.0544 179.7925 179.8124 -0.0344 0.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1653.9166595301 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 -0.0426767100 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966926 1.439462 0.000000 7.575473 5.093427 4.868142 0.000000 7.820266 2.282264 1.485242 3.804295 0.000000 6.881934 2.376365 2.388108 4.349757 1.559902 0.000000 6.060149 1.467740 2.357779 5.161315 2.445587 1.543648 0.000000 7.493820 2.916572 2.451783 2.422151 1.535611 2.556098 3.262100 0.000000 9.233792 3.662402 2.503457 4.346081 1.534031 2.575180 3.756349 2.497784 0.000000 4.553106 2.411308 3.611025 5.232490 3.580579 2.595325 1.507246 3.879049 4.994457 0.000000 8.916313 2.358395 1.466395 6.201700 2.502281 3.067490 2.984036 3.791148 2.885154 4.422191 0.000000 7.625475 3.114473 2.786592 2.791382 2.575861 3.679525 3.927213 1.394082 3.540244 4.367562 4.197949 0.000000 7.467123 4.096355 3.761403 1.337788 2.543330 3.089499 4.066618 1.399673 3.113356 4.405430 5.012036 2.381297 0.000000 4.024688 2.961207 4.049754 4.388920 3.843795 3.205325 2.533594 3.563974 5.311751 1.400267 5.181347 3.830119 3.877106 0.000000 4.025113 3.525296 4.781229 6.504262 4.838588 3.653593 2.515826 5.259939 6.162787 1.396420 5.331728 5.752743 5.708313 2.406643 0.000000 7.719826 4.353765 4.175913 2.397752 3.840562 4.806794 5.069479 2.406069 4.681690 5.208756 5.589059 1.392875 2.711895 4.339160 6.555277 0.000000 2.733200 4.270129 5.420814 5.095842 5.207693 4.504063 3.814399 4.776833 6.649893 2.428745 6.538536 4.913716 4.867479 1.390922 2.787535 5.124981 0.000000 2.731220 4.688614 5.997017 7.015177 5.989263 4.838417 3.807280 6.160020 7.355894 2.431442 6.665005 6.540502 6.434832 2.791895 1.395145 7.117624 2.427450 0.000000 7.684191 5.173229 5.007824 1.340547 4.282644 5.038695 5.559920 2.749093 4.971285 5.562872 6.420062 2.396998 2.290013 4.572648 6.868162 1.390335 5.197452 7.315913 0.000000 1.768673 4.967011 6.241768 6.389655 6.120744 5.163371 4.291505 5.939348 7.544394 2.784435 7.161643 6.169118 6.060546 2.397332 2.395063 6.486686 1.392683 1.388955 6.574766 0.000000 7.594502 3.102961 2.916997 5.193677 2.188552 1.090735 2.176712 3.441890 2.617794 3.332433 3.095605 4.620403 3.889290 4.159884 4.114703 5.788716 5.398915 5.365745 5.984805 5.887667 0.000000 6.406927 3.148625 3.297926 3.818322 2.217212 1.088022 2.198376 2.642463 3.123696 2.650434 4.133544 3.854812 2.670228 2.945206 3.670262 4.737822 4.082725 4.638050 4.683042 4.787004 1.761389 0.000000 6.491211 2.087327 2.857771 6.204057 3.161990 2.177846 1.092910 4.231662 4.227784 2.129416 2.942937 4.904764 5.053847 3.414308 2.570320 6.106977 4.556954 3.963859 6.635248 4.754013 2.298959 2.932008 0.000000 9.947950 4.097895 2.755483 4.532652 2.175395 3.521854 4.519706 2.756582 1.093090 5.749939 3.112175 3.447685 3.481037 5.950744 6.982138 4.522376 7.287492 8.161711 4.944865 8.273452 3.661390 4.079276 5.018079 0.000000 9.654108 3.937806 2.811582 5.373461 2.186877 2.786266 3.882394 3.465416 1.091062 5.259992 2.633822 4.488044 4.097994 5.829053 6.269206 5.704150 7.182854 7.550234 6.035187 7.926378 2.409599 3.495530 4.070073 1.779471 0.000000 9.322516 4.422201 3.436498 3.953883 2.158696 2.865956 4.282597 2.699085 1.091479 5.344143 3.930449 3.909985 2.782235 5.533383 6.496510 4.832517 6.784032 7.598044 4.811368 7.702775 2.873484 3.049247 4.823049 1.767535 1.762760 0.000000 8.814749 2.728060 2.165516 6.552835 2.757200 2.797513 2.795125 4.230378 3.030947 4.281637 1.097822 4.895424 5.277247 5.251983 5.008038 6.279251 6.582636 6.392983 6.956266 7.050610 2.484446 3.873818 2.454055 3.550191 2.480959 3.941680 0.000000 9.902394 3.298940 2.089483 6.416744 2.860739 3.735050 3.957953 4.073424 2.700290 5.407671 1.090682 4.455513 5.251967 6.063920 6.375769 5.807950 7.441746 7.705454 6.629661 8.148770 3.664106 4.747259 3.969774 2.619775 2.376156 3.775411 1.782145 0.000000 8.997300 2.518969 2.072048 6.937542 3.399492 3.869166 3.372225 4.520568 3.942725 4.662838 1.090423 4.667172 5.823557 5.459137 5.440559 6.022472 6.744145 6.735727 7.000778 7.281615 3.967638 4.927904 3.191748 4.061901 3.713679 4.996101 1.781443 1.765445 0.000000 7.904801 2.749510 2.402589 3.873161 2.790048 3.951595 3.900915 2.147393 3.779235 4.469277 3.706030 1.081810 3.370907 4.124125 5.797959 2.157632 5.247314 6.659879 3.386319 6.407538 4.830451 4.373067 4.753730 3.572124 4.579321 4.401053 4.559668 3.974521 3.968863 0.000000 7.637858 4.511865 4.158148 2.054035 2.740413 2.911138 4.158071 2.159256 3.028725 4.545363 5.220596 3.376002 1.086043 4.212579 5.728025 3.797245 5.179342 6.482019 3.253220 6.228497 3.490080 2.294588 5.034158 3.628130 3.866066 2.405326 5.273998 5.451487 6.133391 4.285614 0.000000 4.870762 2.808944 3.616283 3.441208 3.294178 3.071754 2.744924 2.672567 4.738565 2.156025 4.931836 2.825920 3.003605 1.082611 3.391524 3.267281 2.137598 3.874469 3.527391 3.375991 4.138367 2.817185 3.788013 5.253077 5.417443 4.937603 5.170320 5.684311 5.296946 3.260190 3.544221 0.000000 4.874351 3.795091 4.958040 7.277552 5.123709 3.862868 2.714826 5.816932 6.313915 2.152462 5.207385 6.390931 6.351686 3.393056 1.084944 7.330812 3.872440 2.143226 7.700675 3.375951 4.057085 4.062498 2.308880 7.167619 6.231886 6.711834 4.716529 6.261070 5.259541 6.343325 6.280948 4.293557 0.000000 8.074305 4.921748 4.813505 3.368128 4.730958 5.730598 5.807653 3.396297 5.581037 5.874538 6.181612 2.159770 3.795277 4.953673 7.172394 1.083965 5.605115 7.655715 2.150546 6.954669 6.724602 5.726920 6.814441 5.304701 6.576165 5.819247 6.971313 6.382679 6.465341 2.503710 4.880119 3.937787 7.968201 0.000000 2.871340 4.970308 6.012480 4.885413 5.727201 5.216738 4.685958 5.017374 7.134638 3.411116 7.249122 4.990035 4.948155 2.153792 3.870472 4.899787 1.082948 3.406724 4.839638 2.155218 6.175170 4.705804 5.520762 7.685199 7.786309 7.195220 7.392837 8.083609 7.475060 5.422042 5.362161 2.467222 4.955359 5.278698 0.000000 2.870960 5.596577 6.911875 8.064157 6.948239 5.721090 4.673952 7.207592 8.269768 3.413337 7.447991 7.608071 7.473169 3.874762 2.158982 8.197508 3.407777 1.082875 8.388328 2.152637 6.122272 5.541873 4.637820 9.107754 8.377529 8.513724 7.089655 8.507632 7.459085 7.691754 7.459829 4.957323 2.474678 8.718314 4.299434 0.000000 8.014393 6.181261 6.070500 2.067380 5.367302 6.076127 6.562113 3.834636 6.011778 6.429898 7.488429 3.389914 3.259768 5.317397 7.678891 2.157633 5.724650 7.983800 1.085927 7.102134 7.024104 5.644879 7.647452 5.940799 7.084255 5.786453 8.039428 7.683175 8.038246 4.298951 4.115899 4.322294 8.569933 2.490773 5.180312 9.037757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823379 0.1999054 0.1571797 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705510793 -1265.09705511 1 1.260445487807e+03 -6.273172177060e+03 2.093757932695e+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. 11426 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= 840000000 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= 2.42D+02 4.57D+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= 4.11D+01 8.96D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.01D-01 4.61D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.12D-03 3.19D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 2.52D-06 2.07D-04. 103 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 4.80D-09 8.55D-06. 43 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 7.39D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.01D-14 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.759 -20.954 321.588 -4.557 -14.155 237.631 329.450 -21.481 357.843 -7.841 -16.012 282.181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75352.400S Sat Nov 27 20:48:25 2021 1.38905058e+00 -1.85848068e+00 4.54837515e-01 3.12758926e+02 -2.09541714e+01 3.21588487e+02 -4.55749300e+00 -1.41551040e+01 2.37630600e+02 -0.5682 0.0015 0.0018 0.0019 9.1569 11.7883 25.1293 41.1699 48.9716 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 24.5980 41.1380 48.9237 65.5767 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0.000003423 -0.000000971 0.000003194 -0.000003066 -0.000016031 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 27-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 CONF3 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 1653.9166595301 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 -0.0426767100 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966926 1.439462 0.000000 7.575473 5.093427 4.868142 0.000000 7.820266 2.282264 1.485242 3.804295 0.000000 6.881934 2.376365 2.388108 4.349757 1.559902 0.000000 6.060149 1.467740 2.357779 5.161315 2.445587 1.543648 0.000000 7.493820 2.916572 2.451783 2.422151 1.535611 2.556098 3.262100 0.000000 9.233792 3.662402 2.503457 4.346081 1.534031 2.575180 3.756349 2.497784 0.000000 4.553106 2.411308 3.611025 5.232490 3.580579 2.595325 1.507246 3.879049 4.994457 0.000000 8.916313 2.358395 1.466395 6.201700 2.502281 3.067490 2.984036 3.791148 2.885154 4.422191 0.000000 7.625475 3.114473 2.786592 2.791382 2.575861 3.679525 3.927213 1.394082 3.540244 4.367562 4.197949 0.000000 7.467123 4.096355 3.761403 1.337788 2.543330 3.089499 4.066618 1.399673 3.113356 4.405430 5.012036 2.381297 0.000000 4.024688 2.961207 4.049754 4.388920 3.843795 3.205325 2.533594 3.563974 5.311751 1.400267 5.181347 3.830119 3.877106 0.000000 4.025113 3.525296 4.781229 6.504262 4.838588 3.653593 2.515826 5.259939 6.162787 1.396420 5.331728 5.752743 5.708313 2.406643 0.000000 7.719826 4.353765 4.175913 2.397752 3.840562 4.806794 5.069479 2.406069 4.681690 5.208756 5.589059 1.392875 2.711895 4.339160 6.555277 0.000000 2.733200 4.270129 5.420814 5.095842 5.207693 4.504063 3.814399 4.776833 6.649893 2.428745 6.538536 4.913716 4.867479 1.390922 2.787535 5.124981 0.000000 2.731220 4.688614 5.997017 7.015177 5.989263 4.838417 3.807280 6.160020 7.355894 2.431442 6.665005 6.540502 6.434832 2.791895 1.395145 7.117624 2.427450 0.000000 7.684191 5.173229 5.007824 1.340547 4.282644 5.038695 5.559920 2.749093 4.971285 5.562872 6.420062 2.396998 2.290013 4.572648 6.868162 1.390335 5.197452 7.315913 0.000000 1.768673 4.967011 6.241768 6.389655 6.120744 5.163371 4.291505 5.939348 7.544394 2.784435 7.161643 6.169118 6.060546 2.397332 2.395063 6.486686 1.392683 1.388955 6.574766 0.000000 7.594502 3.102961 2.916997 5.193677 2.188552 1.090735 2.176712 3.441890 2.617794 3.332433 3.095605 4.620403 3.889290 4.159884 4.114703 5.788716 5.398915 5.365745 5.984805 5.887667 0.000000 6.406927 3.148625 3.297926 3.818322 2.217212 1.088022 2.198376 2.642463 3.123696 2.650434 4.133544 3.854812 2.670228 2.945206 3.670262 4.737822 4.082725 4.638050 4.683042 4.787004 1.761389 0.000000 6.491211 2.087327 2.857771 6.204057 3.161990 2.177846 1.092910 4.231662 4.227784 2.129416 2.942937 4.904764 5.053847 3.414308 2.570320 6.106977 4.556954 3.963859 6.635248 4.754013 2.298959 2.932008 0.000000 9.947950 4.097895 2.755483 4.532652 2.175395 3.521854 4.519706 2.756582 1.093090 5.749939 3.112175 3.447685 3.481037 5.950744 6.982138 4.522376 7.287492 8.161711 4.944865 8.273452 3.661390 4.079276 5.018079 0.000000 9.654108 3.937806 2.811582 5.373461 2.186877 2.786266 3.882394 3.465416 1.091062 5.259992 2.633822 4.488044 4.097994 5.829053 6.269206 5.704150 7.182854 7.550234 6.035187 7.926378 2.409599 3.495530 4.070073 1.779471 0.000000 9.322516 4.422201 3.436498 3.953883 2.158696 2.865956 4.282597 2.699085 1.091479 5.344143 3.930449 3.909985 2.782235 5.533383 6.496510 4.832517 6.784032 7.598044 4.811368 7.702775 2.873484 3.049247 4.823049 1.767535 1.762760 0.000000 8.814749 2.728060 2.165516 6.552835 2.757200 2.797513 2.795125 4.230378 3.030947 4.281637 1.097822 4.895424 5.277247 5.251983 5.008038 6.279251 6.582636 6.392983 6.956266 7.050610 2.484446 3.873818 2.454055 3.550191 2.480959 3.941680 0.000000 9.902394 3.298940 2.089483 6.416744 2.860739 3.735050 3.957953 4.073424 2.700290 5.407671 1.090682 4.455513 5.251967 6.063920 6.375769 5.807950 7.441746 7.705454 6.629661 8.148770 3.664106 4.747259 3.969774 2.619775 2.376156 3.775411 1.782145 0.000000 8.997300 2.518969 2.072048 6.937542 3.399492 3.869166 3.372225 4.520568 3.942725 4.662838 1.090423 4.667172 5.823557 5.459137 5.440559 6.022472 6.744145 6.735727 7.000778 7.281615 3.967638 4.927904 3.191748 4.061901 3.713679 4.996101 1.781443 1.765445 0.000000 7.904801 2.749510 2.402589 3.873161 2.790048 3.951595 3.900915 2.147393 3.779235 4.469277 3.706030 1.081810 3.370907 4.124125 5.797959 2.157632 5.247314 6.659879 3.386319 6.407538 4.830451 4.373067 4.753730 3.572124 4.579321 4.401053 4.559668 3.974521 3.968863 0.000000 7.637858 4.511865 4.158148 2.054035 2.740413 2.911138 4.158071 2.159256 3.028725 4.545363 5.220596 3.376002 1.086043 4.212579 5.728025 3.797245 5.179342 6.482019 3.253220 6.228497 3.490080 2.294588 5.034158 3.628130 3.866066 2.405326 5.273998 5.451487 6.133391 4.285614 0.000000 4.870762 2.808944 3.616283 3.441208 3.294178 3.071754 2.744924 2.672567 4.738565 2.156025 4.931836 2.825920 3.003605 1.082611 3.391524 3.267281 2.137598 3.874469 3.527391 3.375991 4.138367 2.817185 3.788013 5.253077 5.417443 4.937603 5.170320 5.684311 5.296946 3.260190 3.544221 0.000000 4.874351 3.795091 4.958040 7.277552 5.123709 3.862868 2.714826 5.816932 6.313915 2.152462 5.207385 6.390931 6.351686 3.393056 1.084944 7.330812 3.872440 2.143226 7.700675 3.375951 4.057085 4.062498 2.308880 7.167619 6.231886 6.711834 4.716529 6.261070 5.259541 6.343325 6.280948 4.293557 0.000000 8.074305 4.921748 4.813505 3.368128 4.730958 5.730598 5.807653 3.396297 5.581037 5.874538 6.181612 2.159770 3.795277 4.953673 7.172394 1.083965 5.605115 7.655715 2.150546 6.954669 6.724602 5.726920 6.814441 5.304701 6.576165 5.819247 6.971313 6.382679 6.465341 2.503710 4.880119 3.937787 7.968201 0.000000 2.871340 4.970308 6.012480 4.885413 5.727201 5.216738 4.685958 5.017374 7.134638 3.411116 7.249122 4.990035 4.948155 2.153792 3.870472 4.899787 1.082948 3.406724 4.839638 2.155218 6.175170 4.705804 5.520762 7.685199 7.786309 7.195220 7.392837 8.083609 7.475060 5.422042 5.362161 2.467222 4.955359 5.278698 0.000000 2.870960 5.596577 6.911875 8.064157 6.948239 5.721090 4.673952 7.207592 8.269768 3.413337 7.447991 7.608071 7.473169 3.874762 2.158982 8.197508 3.407777 1.082875 8.388328 2.152637 6.122272 5.541873 4.637820 9.107754 8.377529 8.513724 7.089655 8.507632 7.459085 7.691754 7.459829 4.957323 2.474678 8.718314 4.299434 0.000000 8.014393 6.181261 6.070500 2.067380 5.367302 6.076127 6.562113 3.834636 6.011778 6.429898 7.488429 3.389914 3.259768 5.317397 7.678891 2.157633 5.724650 7.983800 1.085927 7.102134 7.024104 5.644879 7.647452 5.940799 7.084255 5.786453 8.039428 7.683175 8.038246 4.298951 4.115899 4.322294 8.569933 2.490773 5.180312 9.037757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823379 0.1999054 0.1571797 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705510793 -1265.09705511 1 1.260445488892e+03 -6.273172176228e+03 2.093757930779e+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. PT694.800S Sat Nov 27 20:49:12 2021 GINC-BELVIS25 PAULAPLA 27-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0970551 RMSD=8.973e-09 Dipole=2.0656164,-0.9614844,0.6317152 Quadrupole=0.1111798,-0.5140292,0.4028494,-4.9058716,5.1051802,-10.1639592 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0240544695 -1.8546240907 -0.0442148808 0 1.5570370925 -1.1465941026 -0.9873568842 0 2.7845230009 -0.4361240604 -0.7412667138 0 0.2932321257 3.4892592844 0.7022156454 0 2.4562731122 0.3688967074 0.4629501977 0 1.6041348197 -0.6108766612 1.3273571485 0 1.0211428095 -1.6046138545 0.3000034781 0 1.6318901232 1.5879124936 0.0242090629 0 3.716200246 0.8560425175 1.1899456901 0 -0.4813223647 -1.6605579597 0.1938882122 0 3.8650618409 -1.4148263216 -0.5834991769 0 1.4621282107 1.9495200947 -1.3114130567 0 1.0227612496 2.403990767 0.9844503132 0 -1.2246765327 -0.5336584939 -0.1779584836 0 -1.1588972587 -2.8470164167 0.4823297547 0 0.7031320165 3.0749312997 -1.6236233526 0 -2.6124343059 -0.5858904335 -0.255837643 0 -2.550767797 -2.9172493864 0.4175705413 0 0.1371858555 3.8120374213 -0.5895003401 0 -3.2592932834 -1.7813045412 0.0476813975 0 2.2437026876 -1.1350119415 2.0386510272 0 0.8261855226 -0.0999753439 1.8908867379 0 1.4005961953 -2.6115264048 0.4913024887 0 4.339960431 1.4554542338 0.5217576911 0 4.3054970354 0.0239386987 1.5782106119 0 3.4283787479 1.4828970806 2.0358404615 0 3.7814497107 -2.0442535844 0.3120690819 0 4.8172398291 -0.8835424865 -0.5573726668 0 3.8577090472 -2.0528860053 -1.467720415 0 1.9073103782 1.3468765867 -2.091763986 0 1.123394984 2.1703724624 2.0402842473 0 -0.7195308425 0.3948818231 -0.4118093421 0 -0.5992126214 -3.7331103554 0.7628542149 0 0.5484531635 3.3731320774 -2.654220727 0 -3.1808482225 0.2891377108 -0.5456802758 0 -3.0687835498 -3.8404256714 0.6456555651 0 -0.4633322021 4.6921345108 -0.7993700575 Gaussian 16 27-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 CONF3 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 1653.9166595301 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 -0.0426767100 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966926 1.439462 0.000000 7.575473 5.093427 4.868142 0.000000 7.820266 2.282264 1.485242 3.804295 0.000000 6.881934 2.376365 2.388108 4.349757 1.559902 0.000000 6.060149 1.467740 2.357779 5.161315 2.445587 1.543648 0.000000 7.493820 2.916572 2.451783 2.422151 1.535611 2.556098 3.262100 0.000000 9.233792 3.662402 2.503457 4.346081 1.534031 2.575180 3.756349 2.497784 0.000000 4.553106 2.411308 3.611025 5.232490 3.580579 2.595325 1.507246 3.879049 4.994457 0.000000 8.916313 2.358395 1.466395 6.201700 2.502281 3.067490 2.984036 3.791148 2.885154 4.422191 0.000000 7.625475 3.114473 2.786592 2.791382 2.575861 3.679525 3.927213 1.394082 3.540244 4.367562 4.197949 0.000000 7.467123 4.096355 3.761403 1.337788 2.543330 3.089499 4.066618 1.399673 3.113356 4.405430 5.012036 2.381297 0.000000 4.024688 2.961207 4.049754 4.388920 3.843795 3.205325 2.533594 3.563974 5.311751 1.400267 5.181347 3.830119 3.877106 0.000000 4.025113 3.525296 4.781229 6.504262 4.838588 3.653593 2.515826 5.259939 6.162787 1.396420 5.331728 5.752743 5.708313 2.406643 0.000000 7.719826 4.353765 4.175913 2.397752 3.840562 4.806794 5.069479 2.406069 4.681690 5.208756 5.589059 1.392875 2.711895 4.339160 6.555277 0.000000 2.733200 4.270129 5.420814 5.095842 5.207693 4.504063 3.814399 4.776833 6.649893 2.428745 6.538536 4.913716 4.867479 1.390922 2.787535 5.124981 0.000000 2.731220 4.688614 5.997017 7.015177 5.989263 4.838417 3.807280 6.160020 7.355894 2.431442 6.665005 6.540502 6.434832 2.791895 1.395145 7.117624 2.427450 0.000000 7.684191 5.173229 5.007824 1.340547 4.282644 5.038695 5.559920 2.749093 4.971285 5.562872 6.420062 2.396998 2.290013 4.572648 6.868162 1.390335 5.197452 7.315913 0.000000 1.768673 4.967011 6.241768 6.389655 6.120744 5.163371 4.291505 5.939348 7.544394 2.784435 7.161643 6.169118 6.060546 2.397332 2.395063 6.486686 1.392683 1.388955 6.574766 0.000000 7.594502 3.102961 2.916997 5.193677 2.188552 1.090735 2.176712 3.441890 2.617794 3.332433 3.095605 4.620403 3.889290 4.159884 4.114703 5.788716 5.398915 5.365745 5.984805 5.887667 0.000000 6.406927 3.148625 3.297926 3.818322 2.217212 1.088022 2.198376 2.642463 3.123696 2.650434 4.133544 3.854812 2.670228 2.945206 3.670262 4.737822 4.082725 4.638050 4.683042 4.787004 1.761389 0.000000 6.491211 2.087327 2.857771 6.204057 3.161990 2.177846 1.092910 4.231662 4.227784 2.129416 2.942937 4.904764 5.053847 3.414308 2.570320 6.106977 4.556954 3.963859 6.635248 4.754013 2.298959 2.932008 0.000000 9.947950 4.097895 2.755483 4.532652 2.175395 3.521854 4.519706 2.756582 1.093090 5.749939 3.112175 3.447685 3.481037 5.950744 6.982138 4.522376 7.287492 8.161711 4.944865 8.273452 3.661390 4.079276 5.018079 0.000000 9.654108 3.937806 2.811582 5.373461 2.186877 2.786266 3.882394 3.465416 1.091062 5.259992 2.633822 4.488044 4.097994 5.829053 6.269206 5.704150 7.182854 7.550234 6.035187 7.926378 2.409599 3.495530 4.070073 1.779471 0.000000 9.322516 4.422201 3.436498 3.953883 2.158696 2.865956 4.282597 2.699085 1.091479 5.344143 3.930449 3.909985 2.782235 5.533383 6.496510 4.832517 6.784032 7.598044 4.811368 7.702775 2.873484 3.049247 4.823049 1.767535 1.762760 0.000000 8.814749 2.728060 2.165516 6.552835 2.757200 2.797513 2.795125 4.230378 3.030947 4.281637 1.097822 4.895424 5.277247 5.251983 5.008038 6.279251 6.582636 6.392983 6.956266 7.050610 2.484446 3.873818 2.454055 3.550191 2.480959 3.941680 0.000000 9.902394 3.298940 2.089483 6.416744 2.860739 3.735050 3.957953 4.073424 2.700290 5.407671 1.090682 4.455513 5.251967 6.063920 6.375769 5.807950 7.441746 7.705454 6.629661 8.148770 3.664106 4.747259 3.969774 2.619775 2.376156 3.775411 1.782145 0.000000 8.997300 2.518969 2.072048 6.937542 3.399492 3.869166 3.372225 4.520568 3.942725 4.662838 1.090423 4.667172 5.823557 5.459137 5.440559 6.022472 6.744145 6.735727 7.000778 7.281615 3.967638 4.927904 3.191748 4.061901 3.713679 4.996101 1.781443 1.765445 0.000000 7.904801 2.749510 2.402589 3.873161 2.790048 3.951595 3.900915 2.147393 3.779235 4.469277 3.706030 1.081810 3.370907 4.124125 5.797959 2.157632 5.247314 6.659879 3.386319 6.407538 4.830451 4.373067 4.753730 3.572124 4.579321 4.401053 4.559668 3.974521 3.968863 0.000000 7.637858 4.511865 4.158148 2.054035 2.740413 2.911138 4.158071 2.159256 3.028725 4.545363 5.220596 3.376002 1.086043 4.212579 5.728025 3.797245 5.179342 6.482019 3.253220 6.228497 3.490080 2.294588 5.034158 3.628130 3.866066 2.405326 5.273998 5.451487 6.133391 4.285614 0.000000 4.870762 2.808944 3.616283 3.441208 3.294178 3.071754 2.744924 2.672567 4.738565 2.156025 4.931836 2.825920 3.003605 1.082611 3.391524 3.267281 2.137598 3.874469 3.527391 3.375991 4.138367 2.817185 3.788013 5.253077 5.417443 4.937603 5.170320 5.684311 5.296946 3.260190 3.544221 0.000000 4.874351 3.795091 4.958040 7.277552 5.123709 3.862868 2.714826 5.816932 6.313915 2.152462 5.207385 6.390931 6.351686 3.393056 1.084944 7.330812 3.872440 2.143226 7.700675 3.375951 4.057085 4.062498 2.308880 7.167619 6.231886 6.711834 4.716529 6.261070 5.259541 6.343325 6.280948 4.293557 0.000000 8.074305 4.921748 4.813505 3.368128 4.730958 5.730598 5.807653 3.396297 5.581037 5.874538 6.181612 2.159770 3.795277 4.953673 7.172394 1.083965 5.605115 7.655715 2.150546 6.954669 6.724602 5.726920 6.814441 5.304701 6.576165 5.819247 6.971313 6.382679 6.465341 2.503710 4.880119 3.937787 7.968201 0.000000 2.871340 4.970308 6.012480 4.885413 5.727201 5.216738 4.685958 5.017374 7.134638 3.411116 7.249122 4.990035 4.948155 2.153792 3.870472 4.899787 1.082948 3.406724 4.839638 2.155218 6.175170 4.705804 5.520762 7.685199 7.786309 7.195220 7.392837 8.083609 7.475060 5.422042 5.362161 2.467222 4.955359 5.278698 0.000000 2.870960 5.596577 6.911875 8.064157 6.948239 5.721090 4.673952 7.207592 8.269768 3.413337 7.447991 7.608071 7.473169 3.874762 2.158982 8.197508 3.407777 1.082875 8.388328 2.152637 6.122272 5.541873 4.637820 9.107754 8.377529 8.513724 7.089655 8.507632 7.459085 7.691754 7.459829 4.957323 2.474678 8.718314 4.299434 0.000000 8.014393 6.181261 6.070500 2.067380 5.367302 6.076127 6.562113 3.834636 6.011778 6.429898 7.488429 3.389914 3.259768 5.317397 7.678891 2.157633 5.724650 7.983800 1.085927 7.102134 7.024104 5.644879 7.647452 5.940799 7.084255 5.786453 8.039428 7.683175 8.038246 4.298951 4.115899 4.322294 8.569933 2.490773 5.180312 9.037757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823379 0.1999054 0.1571797 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= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705510793 -1265.09705511 1 1.260445488892e+03 -6.273172176228e+03 2.093757930779e+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 4.7950 258.57 0.0057 0.000 76 77 0.68137 76 78 0.10766 -1264.92084249 2 Singlet-A 4.9749 249.22 0.0428 0.000 72 78 0.12706 73 77 0.15355 75 77 -0.12411 75 79 0.16425 76 77 -0.12922 76 78 0.60810 3 Singlet-A 4.9967 248.13 0.0005 0.000 73 77 0.63346 73 78 0.11502 73 79 0.14896 76 78 -0.19867 4 Singlet-A 5.0796 244.08 0.0177 0.000 72 78 -0.27986 73 77 0.11281 75 77 0.37162 75 78 -0.11052 75 79 -0.27228 76 78 0.17695 76 79 -0.27639 76 80 -0.21499 5 Singlet-A 5.1378 241.32 0.0090 0.000 72 78 -0.10122 75 79 -0.11108 76 78 0.14278 76 80 0.64247 6 Singlet-A 5.2211 237.47 0.0270 0.000 71 80 -0.11972 74 77 0.21870 75 77 0.43809 76 79 0.46328 7 Singlet-A 5.2785 234.88 0.0149 0.000 71 80 0.11298 72 78 -0.13229 73 80 -0.14673 74 77 -0.24065 75 77 -0.15155 75 78 -0.20691 75 79 -0.35383 76 79 0.41664 8 Singlet-A 5.2885 234.44 0.0008 0.000 73 78 -0.20901 73 80 0.63235 76 80 -0.12444 9 Singlet-A 5.4101 229.17 0.1505 0.000 72 79 -0.10302 74 77 -0.26897 75 78 0.58545 76 78 0.12209 10 Singlet-A 5.4435 227.77 0.0337 0.000 71 80 -0.13793 72 77 0.10365 74 77 0.44971 74 78 0.13680 74 79 0.10256 75 77 -0.28485 75 78 0.19485 75 79 -0.27380 PT29235.400S Sat Nov 27 21:19:48 2021 GINC-BELVIS25 PAULAPLA 27-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0970551 RMSD=7.706e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0240544695 -1.8546240907 -0.0442148808 0 1.5570370925 -1.1465941026 -0.9873568842 0 2.7845230009 -0.4361240604 -0.7412667138 0 0.2932321257 3.4892592844 0.7022156454 0 2.4562731122 0.3688967074 0.4629501977 0 1.6041348197 -0.6108766612 1.3273571485 0 1.0211428095 -1.6046138545 0.3000034781 0 1.6318901232 1.5879124936 0.0242090629 0 3.716200246 0.8560425175 1.1899456901 0 -0.4813223647 -1.6605579597 0.1938882122 0 3.8650618409 -1.4148263216 -0.5834991769 0 1.4621282107 1.9495200947 -1.3114130567 0 1.0227612496 2.403990767 0.9844503132 0 -1.2246765327 -0.5336584939 -0.1779584836 0 -1.1588972587 -2.8470164167 0.4823297547 0 0.7031320165 3.0749312997 -1.6236233526 0 -2.6124343059 -0.5858904335 -0.255837643 0 -2.550767797 -2.9172493864 0.4175705413 0 0.1371858555 3.8120374213 -0.5895003401 0 -3.2592932834 -1.7813045412 0.0476813975 0 2.2437026876 -1.1350119415 2.0386510272 0 0.8261855226 -0.0999753439 1.8908867379 0 1.4005961953 -2.6115264048 0.4913024887 0 4.339960431 1.4554542338 0.5217576911 0 4.3054970354 0.0239386987 1.5782106119 0 3.4283787479 1.4828970806 2.0358404615 0 3.7814497107 -2.0442535844 0.3120690819 0 4.8172398291 -0.8835424865 -0.5573726668 0 3.8577090472 -2.0528860053 -1.467720415 0 1.9073103782 1.3468765867 -2.091763986 0 1.123394984 2.1703724624 2.0402842473 0 -0.7195308425 0.3948818231 -0.4118093421 0 -0.5992126214 -3.7331103554 0.7628542149 0 0.5484531635 3.3731320774 -2.654220727 0 -3.1808482225 0.2891377108 -0.5456802758 0 -3.0687835498 -3.8404256714 0.6456555651 0 -0.4633322021 4.6921345108 -0.7993700575 Gaussian 16 27-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 CONF3 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 1653.9166595301 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 -0.0426767100 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966926 1.439462 0.000000 7.575473 5.093427 4.868142 0.000000 7.820266 2.282264 1.485242 3.804295 0.000000 6.881934 2.376365 2.388108 4.349757 1.559902 0.000000 6.060149 1.467740 2.357779 5.161315 2.445587 1.543648 0.000000 7.493820 2.916572 2.451783 2.422151 1.535611 2.556098 3.262100 0.000000 9.233792 3.662402 2.503457 4.346081 1.534031 2.575180 3.756349 2.497784 0.000000 4.553106 2.411308 3.611025 5.232490 3.580579 2.595325 1.507246 3.879049 4.994457 0.000000 8.916313 2.358395 1.466395 6.201700 2.502281 3.067490 2.984036 3.791148 2.885154 4.422191 0.000000 7.625475 3.114473 2.786592 2.791382 2.575861 3.679525 3.927213 1.394082 3.540244 4.367562 4.197949 0.000000 7.467123 4.096355 3.761403 1.337788 2.543330 3.089499 4.066618 1.399673 3.113356 4.405430 5.012036 2.381297 0.000000 4.024688 2.961207 4.049754 4.388920 3.843795 3.205325 2.533594 3.563974 5.311751 1.400267 5.181347 3.830119 3.877106 0.000000 4.025113 3.525296 4.781229 6.504262 4.838588 3.653593 2.515826 5.259939 6.162787 1.396420 5.331728 5.752743 5.708313 2.406643 0.000000 7.719826 4.353765 4.175913 2.397752 3.840562 4.806794 5.069479 2.406069 4.681690 5.208756 5.589059 1.392875 2.711895 4.339160 6.555277 0.000000 2.733200 4.270129 5.420814 5.095842 5.207693 4.504063 3.814399 4.776833 6.649893 2.428745 6.538536 4.913716 4.867479 1.390922 2.787535 5.124981 0.000000 2.731220 4.688614 5.997017 7.015177 5.989263 4.838417 3.807280 6.160020 7.355894 2.431442 6.665005 6.540502 6.434832 2.791895 1.395145 7.117624 2.427450 0.000000 7.684191 5.173229 5.007824 1.340547 4.282644 5.038695 5.559920 2.749093 4.971285 5.562872 6.420062 2.396998 2.290013 4.572648 6.868162 1.390335 5.197452 7.315913 0.000000 1.768673 4.967011 6.241768 6.389655 6.120744 5.163371 4.291505 5.939348 7.544394 2.784435 7.161643 6.169118 6.060546 2.397332 2.395063 6.486686 1.392683 1.388955 6.574766 0.000000 7.594502 3.102961 2.916997 5.193677 2.188552 1.090735 2.176712 3.441890 2.617794 3.332433 3.095605 4.620403 3.889290 4.159884 4.114703 5.788716 5.398915 5.365745 5.984805 5.887667 0.000000 6.406927 3.148625 3.297926 3.818322 2.217212 1.088022 2.198376 2.642463 3.123696 2.650434 4.133544 3.854812 2.670228 2.945206 3.670262 4.737822 4.082725 4.638050 4.683042 4.787004 1.761389 0.000000 6.491211 2.087327 2.857771 6.204057 3.161990 2.177846 1.092910 4.231662 4.227784 2.129416 2.942937 4.904764 5.053847 3.414308 2.570320 6.106977 4.556954 3.963859 6.635248 4.754013 2.298959 2.932008 0.000000 9.947950 4.097895 2.755483 4.532652 2.175395 3.521854 4.519706 2.756582 1.093090 5.749939 3.112175 3.447685 3.481037 5.950744 6.982138 4.522376 7.287492 8.161711 4.944865 8.273452 3.661390 4.079276 5.018079 0.000000 9.654108 3.937806 2.811582 5.373461 2.186877 2.786266 3.882394 3.465416 1.091062 5.259992 2.633822 4.488044 4.097994 5.829053 6.269206 5.704150 7.182854 7.550234 6.035187 7.926378 2.409599 3.495530 4.070073 1.779471 0.000000 9.322516 4.422201 3.436498 3.953883 2.158696 2.865956 4.282597 2.699085 1.091479 5.344143 3.930449 3.909985 2.782235 5.533383 6.496510 4.832517 6.784032 7.598044 4.811368 7.702775 2.873484 3.049247 4.823049 1.767535 1.762760 0.000000 8.814749 2.728060 2.165516 6.552835 2.757200 2.797513 2.795125 4.230378 3.030947 4.281637 1.097822 4.895424 5.277247 5.251983 5.008038 6.279251 6.582636 6.392983 6.956266 7.050610 2.484446 3.873818 2.454055 3.550191 2.480959 3.941680 0.000000 9.902394 3.298940 2.089483 6.416744 2.860739 3.735050 3.957953 4.073424 2.700290 5.407671 1.090682 4.455513 5.251967 6.063920 6.375769 5.807950 7.441746 7.705454 6.629661 8.148770 3.664106 4.747259 3.969774 2.619775 2.376156 3.775411 1.782145 0.000000 8.997300 2.518969 2.072048 6.937542 3.399492 3.869166 3.372225 4.520568 3.942725 4.662838 1.090423 4.667172 5.823557 5.459137 5.440559 6.022472 6.744145 6.735727 7.000778 7.281615 3.967638 4.927904 3.191748 4.061901 3.713679 4.996101 1.781443 1.765445 0.000000 7.904801 2.749510 2.402589 3.873161 2.790048 3.951595 3.900915 2.147393 3.779235 4.469277 3.706030 1.081810 3.370907 4.124125 5.797959 2.157632 5.247314 6.659879 3.386319 6.407538 4.830451 4.373067 4.753730 3.572124 4.579321 4.401053 4.559668 3.974521 3.968863 0.000000 7.637858 4.511865 4.158148 2.054035 2.740413 2.911138 4.158071 2.159256 3.028725 4.545363 5.220596 3.376002 1.086043 4.212579 5.728025 3.797245 5.179342 6.482019 3.253220 6.228497 3.490080 2.294588 5.034158 3.628130 3.866066 2.405326 5.273998 5.451487 6.133391 4.285614 0.000000 4.870762 2.808944 3.616283 3.441208 3.294178 3.071754 2.744924 2.672567 4.738565 2.156025 4.931836 2.825920 3.003605 1.082611 3.391524 3.267281 2.137598 3.874469 3.527391 3.375991 4.138367 2.817185 3.788013 5.253077 5.417443 4.937603 5.170320 5.684311 5.296946 3.260190 3.544221 0.000000 4.874351 3.795091 4.958040 7.277552 5.123709 3.862868 2.714826 5.816932 6.313915 2.152462 5.207385 6.390931 6.351686 3.393056 1.084944 7.330812 3.872440 2.143226 7.700675 3.375951 4.057085 4.062498 2.308880 7.167619 6.231886 6.711834 4.716529 6.261070 5.259541 6.343325 6.280948 4.293557 0.000000 8.074305 4.921748 4.813505 3.368128 4.730958 5.730598 5.807653 3.396297 5.581037 5.874538 6.181612 2.159770 3.795277 4.953673 7.172394 1.083965 5.605115 7.655715 2.150546 6.954669 6.724602 5.726920 6.814441 5.304701 6.576165 5.819247 6.971313 6.382679 6.465341 2.503710 4.880119 3.937787 7.968201 0.000000 2.871340 4.970308 6.012480 4.885413 5.727201 5.216738 4.685958 5.017374 7.134638 3.411116 7.249122 4.990035 4.948155 2.153792 3.870472 4.899787 1.082948 3.406724 4.839638 2.155218 6.175170 4.705804 5.520762 7.685199 7.786309 7.195220 7.392837 8.083609 7.475060 5.422042 5.362161 2.467222 4.955359 5.278698 0.000000 2.870960 5.596577 6.911875 8.064157 6.948239 5.721090 4.673952 7.207592 8.269768 3.413337 7.447991 7.608071 7.473169 3.874762 2.158982 8.197508 3.407777 1.082875 8.388328 2.152637 6.122272 5.541873 4.637820 9.107754 8.377529 8.513724 7.089655 8.507632 7.459085 7.691754 7.459829 4.957323 2.474678 8.718314 4.299434 0.000000 8.014393 6.181261 6.070500 2.067380 5.367302 6.076127 6.562113 3.834636 6.011778 6.429898 7.488429 3.389914 3.259768 5.317397 7.678891 2.157633 5.724650 7.983800 1.085927 7.102134 7.024104 5.644879 7.647452 5.940799 7.084255 5.786453 8.039428 7.683175 8.038246 4.298951 4.115899 4.322294 8.569933 2.490773 5.180312 9.037757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823379 0.1999054 0.1571797 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= 1.15D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.91D-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= 1058 1058 1058 1058 1058 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.10173203663 -1265.15520054051 -0.053468503882 -1265.15516882379 0.000031716722 -1265.15548914022 -0.000320316430 -1265.15551377816 -0.000024637940 -1265.15551750915 -0.000003730996 -1265.15551777108 -0.000000261925 -1265.15551778999 -0.000000018914 -1265.15551779107 -0.000000001072 -1265.15551779127 -0.000000000206 -1265.15551779121 0.000000000062 -1265.15551779118 0.000000000034 -1265.15551779 12 1.260184590959e+03 -6.273233346811e+03 2.094021536612e+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. PT31508.400S Sat Nov 27 21:52:42 2021 GINC-BELVIS25 PAULAPLA 27-Nov-2021 0 Single Point pyrisoxazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1555178 RMSD=3.918e-09 Dipole=2.0443685,-0.9414295,0.5939244 Quadrupole=-0.1460644,-0.4911199,0.6371843,-4.8125888,4.9152654,-9.8535831 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0240544695 -1.8546240907 -0.0442148808 0 1.5570370925 -1.1465941026 -0.9873568842 0 2.7845230009 -0.4361240604 -0.7412667138 0 0.2932321257 3.4892592844 0.7022156454 0 2.4562731122 0.3688967074 0.4629501977 0 1.6041348197 -0.6108766612 1.3273571485 0 1.0211428095 -1.6046138545 0.3000034781 0 1.6318901232 1.5879124936 0.0242090629 0 3.716200246 0.8560425175 1.1899456901 0 -0.4813223647 -1.6605579597 0.1938882122 0 3.8650618409 -1.4148263216 -0.5834991769 0 1.4621282107 1.9495200947 -1.3114130567 0 1.0227612496 2.403990767 0.9844503132 0 -1.2246765327 -0.5336584939 -0.1779584836 0 -1.1588972587 -2.8470164167 0.4823297547 0 0.7031320165 3.0749312997 -1.6236233526 0 -2.6124343059 -0.5858904335 -0.255837643 0 -2.550767797 -2.9172493864 0.4175705413 0 0.1371858555 3.8120374213 -0.5895003401 0 -3.2592932834 -1.7813045412 0.0476813975 0 2.2437026876 -1.1350119415 2.0386510272 0 0.8261855226 -0.0999753439 1.8908867379 0 1.4005961953 -2.6115264048 0.4913024887 0 4.339960431 1.4554542338 0.5217576911 0 4.3054970354 0.0239386987 1.5782106119 0 3.4283787479 1.4828970806 2.0358404615 0 3.7814497107 -2.0442535844 0.3120690819 0 4.8172398291 -0.8835424865 -0.5573726668 0 3.8577090472 -2.0528860053 -1.467720415 0 1.9073103782 1.3468765867 -2.091763986 0 1.123394984 2.1703724624 2.0402842473 0 -0.7195308425 0.3948818231 -0.4118093421 0 -0.5992126214 -3.7331103554 0.7628542149 0 0.5484531635 3.3731320774 -2.654220727 0 -3.1808482225 0.2891377108 -0.5456802758 0 -3.0687835498 -3.8404256714 0.6456555651 0 -0.4633322021 4.6921345108 -0.7993700575