Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization pyrisoxazole_RS CONF10 water EM64L-G16RevC.01 26-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=Water) 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-2898127/Gau-23103.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898127/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF10/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1.7353 1.4225 1.4311 1.4699 1.4533 1.3298 1.326 1.5331 1.5235 1.5229 1.5254 1.0911 1.0869 1.5135 1.0951 1.3906 1.3891 1.0906 1.0895 1.0897 1.3919 1.3891 1.088 1.0885 1.0952 1.3825 1.0824 1.0816 1.3854 1.0837 1.387 1.0801 1.3846 1.081 1.3857 1.0814 1.3835 1.0813 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 111.0484 103.8535 107.7233 115.2569 117.8411 101.8288 108.9194 112.7671 111.0576 113.2515 108.8387 101.1485 109.9437 114.5859 111.1094 113.168 106.8971 104.586 110.2148 108.8132 112.8713 110.9904 109.2278 121.1268 122.0812 116.7857 111.3269 112.3486 109.2837 108.7609 107.504 107.4273 119.0102 122.4552 118.5063 109.0135 108.5325 115.3151 107.0113 108.5298 108.1309 119.6534 121.0254 119.3135 124.2118 115.8017 119.9824 121.2611 120.1086 118.6204 120.9667 120.4756 118.5388 118.4428 121.0512 120.505 119.005 120.2379 120.7552 119.3406 119.9574 120.7004 122.9984 116.73 120.2675 119.5452 119.5807 120.8741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -24.2543 98.4411 -1.7215 119.865 -120.3863 39.4812 -77.8964 161.1703 -78.1016 164.5209 43.5876 173.5031 57.279 -64.1635 -71.1108 172.6651 51.2226 -0.2491 179.0137 2.0042 -178.7377 -39.7663 77.7503 -161.8489 76.0581 -166.4253 -46.0245 -161.1201 -43.6035 76.7973 156.4425 -24.4918 45.0861 -135.8482 -80.2465 98.8192 57.8339 -64.4296 176.4329 172.8129 50.5494 -68.5882 -63.1454 174.5911 55.4536 25.5938 -94.2264 142.7712 -91.0694 149.1103 26.1079 148.6589 28.8386 -94.1637 -178.1306 -0.0973 -61.6057 116.4276 62.372 -119.5947 -178.3103 0.6689 2.5765 -178.4443 178.8787 -0.3551 -2.0173 178.749 175.9844 -2.8548 -2.1271 179.0336 -175.7725 2.6248 2.2703 -179.3325 -1.0274 178.6043 179.9758 -0.3925 0.4323 -179.0713 179.2884 -0.2152 -0.7246 178.8147 -179.1522 0.387 -1.3722 179.395 178.994 -0.2388 -178.8851 1.1768 0.6158 -179.3224 179.0272 -1.0346 -0.5085 179.4297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1735.9237669072 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= 1.27D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.58D-07 NBFU= 548 Berny optimization. local minimum Step number 26 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00235 0.00478 0.00870 0.01001 0.01466 0.01581 0.01735 0.01817 0.02195 0.02254 0.02265 0.02283 0.02288 0.02295 0.02306 0.02310 0.02344 0.02365 0.02407 0.02517 0.02617 0.03109 0.04209 0.04369 0.05321 0.05513 0.05577 0.05767 0.05863 0.06511 0.07208 0.07235 0.07752 0.08009 0.08106 0.08721 0.09466 0.12802 0.15340 0.15784 0.15946 0.15971 0.15998 0.16001 0.16006 0.16013 0.16049 0.16061 0.16094 0.16195 0.16240 0.16313 0.16584 0.18828 0.20195 0.21256 0.21982 0.22035 0.22511 0.23233 0.23489 0.24010 0.25001 0.26276 0.27094 0.27865 0.29219 0.30774 0.30946 0.32923 0.33412 0.34203 0.34326 0.34645 0.34745 0.34843 0.34946 0.34999 0.35057 0.35414 0.35557 0.35597 0.35631 0.35813 0.35826 0.35835 0.35891 0.36102 0.36516 0.37391 0.38662 0.42472 0.43495 0.43797 0.43971 0.46315 0.47344 0.47848 0.48036 0.48336 0.49050 0.52421 0.58427 0.59219 -6.23001617e-08 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 3.34484 2.74529 2.75945 2.81144 2.77435 2.53713 2.53194 2.92561 2.90085 2.89600 2.91075 2.05997 2.05478 2.86406 2.06591 2.64037 2.63733 2.06497 2.06108 2.06231 2.64499 2.63711 2.06017 2.05946 2.07122 2.62676 2.04839 2.04320 2.63020 2.05021 2.63656 2.04234 2.62873 2.04722 2.63018 2.04584 2.62456 2.04601 2.05065 1.92060 1.79246 1.87384 2.01386 2.05079 1.79271 1.90506 1.95599 1.93769 1.96725 1.90289 1.79715 1.91367 1.97739 1.92873 1.96052 1.88568 1.83056 1.91924 1.88915 1.99306 1.92704 1.90155 2.10108 2.14118 2.04076 1.93204 1.94828 1.90422 1.90595 1.88773 1.88402 2.06567 2.14381 2.07331 1.89662 1.87569 1.99369 1.88545 1.90819 1.90125 2.08784 2.10450 2.09084 2.16966 2.02601 2.08746 2.11441 2.09004 2.07871 2.10983 2.09399 2.07934 2.07131 2.11272 2.09916 2.07182 2.10631 2.10505 2.07654 2.10167 2.10497 2.14594 2.03487 2.10238 2.08010 2.08275 2.12033 -0.57192 1.55855 0.18411 2.33452 -1.87320 0.71137 -1.34604 2.82741 -1.32122 2.90455 0.79482 3.01663 0.98041 -1.13099 -1.28059 2.96638 0.85497 -0.00242 3.12732 0.00979 -3.13401 -0.59968 1.45356 -2.72161 1.43453 -2.79542 -0.68740 -2.70801 -0.65477 1.45324 2.92397 -0.23787 0.96007 -2.20177 -1.21737 1.90397 1.00613 -1.12097 3.08150 3.01831 0.89122 -1.18950 -1.10485 3.05124 0.97052 0.26120 -1.84097 2.29257 -1.78139 2.39963 0.24998 2.39452 0.29236 -1.85729 2.93486 -0.23745 -1.29638 1.81449 0.86702 -2.30530 3.13456 -0.01051 0.01208 -3.13299 -3.13041 0.02343 -0.00841 -3.13775 3.09478 -0.03820 -0.01735 3.13284 -3.09698 0.03763 0.01376 -3.13481 -0.00554 3.13426 3.13950 -0.00389 0.00785 -3.13480 3.14089 -0.00175 -0.00085 3.13634 -3.13552 0.00167 -0.00589 3.13800 3.13748 -0.00182 -3.13893 0.00557 0.00372 -3.13497 3.13547 -0.00904 -0.00171 3.13697 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00002 -0.00002 0.00003 0.00004 -0.00003 0.00001 -0.00008 -0.00004 -0.00006 -0.00006 0.00002 0.00002 0.00005 0.00002 0.00004 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00006 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00007 -0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00009 0.00006 -0.00004 0.00002 -0.00000 -0.00003 -0.00000 -0.00001 -0.00004 0.00001 0.00007 -0.00006 -0.00004 0.00000 0.00001 0.00006 0.00003 0.00000 0.00003 -0.00006 0.00002 0.00004 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00075 0.00079 -0.00105 -0.00101 -0.00106 -0.00013 -0.00007 -0.00014 -0.00014 -0.00007 -0.00015 0.00008 0.00009 0.00010 0.00014 0.00016 0.00017 -0.00002 -0.00000 -0.00001 0.00001 -0.00049 -0.00053 -0.00052 -0.00053 -0.00057 -0.00056 -0.00047 -0.00051 -0.00050 0.00010 0.00022 0.00016 0.00027 0.00013 0.00025 -0.00003 -0.00003 -0.00001 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 0.00091 0.00086 0.00085 0.00099 0.00094 0.00093 0.00090 0.00086 0.00085 0.00183 0.00213 0.00187 0.00216 0.00191 0.00220 0.00008 0.00006 -0.00002 -0.00004 -0.00007 -0.00009 0.00004 0.00002 0.00028 0.00033 0.00000 0.00005 -0.00025 -0.00033 0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00008 -0.00004 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00014 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00009 0.00002 -0.00002 -0.00014 -0.00000 -0.00000 0.00009 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00018 0.00011 -0.00007 0.00004 -0.00000 -0.00005 -0.00000 -0.00001 -0.00003 0.00001 0.00007 -0.00011 -0.00006 0.00002 0.00002 0.00009 0.00002 -0.00000 0.00006 -0.00012 -0.00000 0.00008 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00145 0.00151 -0.00201 -0.00198 -0.00205 -0.00026 -0.00020 -0.00028 -0.00026 -0.00020 -0.00029 -0.00000 0.00003 0.00003 0.00011 0.00014 0.00014 -0.00005 0.00001 -0.00003 0.00002 -0.00095 -0.00100 -0.00100 -0.00099 -0.00104 -0.00104 -0.00091 -0.00096 -0.00096 -0.00008 0.00004 -0.00001 0.00012 -0.00005 0.00008 -0.00004 -0.00004 -0.00001 -0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00006 0.00174 0.00167 0.00164 0.00186 0.00179 0.00175 0.00175 0.00168 0.00165 0.00301 0.00342 0.00305 0.00345 0.00314 0.00355 0.00008 0.00000 -0.00004 -0.00012 -0.00003 -0.00010 0.00009 0.00003 0.00038 0.00047 -0.00001 0.00008 -0.00030 -0.00046 0.00011 -0.00006 -0.00003 -0.00001 0.00005 0.00006 -0.00007 0.00001 -0.00016 -0.00008 -0.00012 -0.00011 0.00004 0.00005 0.00007 0.00002 0.00005 0.00000 0.00009 0.00005 0.00001 -0.00003 -0.00000 0.00004 -0.00001 0.00003 3.34485 2.74543 2.75944 2.81144 2.77435 2.53713 2.53194 2.92553 2.90087 2.89597 2.91060 2.05997 2.05478 2.86415 2.06591 2.64038 2.63732 2.06497 2.06107 2.06230 2.64499 2.63708 2.06017 2.05946 2.07122 2.62676 2.04839 2.04320 2.63019 2.05021 2.63656 2.04235 2.62873 2.04722 2.63017 2.04585 2.62455 2.04601 2.05065 1.92078 1.79257 1.87377 2.01389 2.05078 1.79266 1.90505 1.95598 1.93765 1.96726 1.90296 1.79704 1.91362 1.97741 1.92876 1.96062 1.88570 1.83055 1.91930 1.88903 1.99306 1.92713 1.90152 2.10110 2.14116 2.04076 1.93206 1.94824 1.90422 1.90596 1.88774 1.88402 2.06568 2.14381 2.07330 1.89661 1.87569 1.99370 1.88542 1.90822 1.90125 2.08784 2.10449 2.09085 2.16966 2.02601 2.08746 2.11441 2.09003 2.07871 2.10984 2.09395 2.07938 2.07131 2.11272 2.09915 2.07181 2.10632 2.10506 2.07654 2.10168 2.10496 2.14594 2.03486 2.10238 2.08010 2.08275 2.12034 -0.57047 1.56006 0.18210 2.33254 -1.87525 0.71111 -1.34624 2.82713 -1.32149 2.90435 0.79454 3.01662 0.98045 -1.13096 -1.28048 2.96652 0.85512 -0.00247 3.12732 0.00976 -3.13400 -0.60062 1.45256 -2.72261 1.43354 -2.79646 -0.68844 -2.70892 -0.65574 1.45228 2.92389 -0.23782 0.96006 -2.20165 -1.21742 1.90405 1.00609 -1.12100 3.08148 3.01821 0.89112 -1.18958 -1.10493 3.05116 0.97046 0.26294 -1.83929 2.29421 -1.77954 2.40142 0.25173 2.39627 0.29404 -1.85565 2.93787 -0.23403 -1.29334 1.81794 0.87015 -2.30175 3.13463 -0.01051 0.01203 -3.13311 -3.13044 0.02334 -0.00832 -3.13772 3.09516 -0.03773 -0.01737 3.13293 -3.09729 0.03717 0.01387 -3.13487 -0.00557 3.13425 3.13954 -0.00382 0.00779 -3.13478 3.14073 -0.00183 -0.00097 3.13623 -3.13548 0.00172 -0.00582 3.13802 3.13753 -0.00182 -3.13884 0.00562 0.00373 -3.13499 3.13547 -0.00900 -0.00173 3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.016104 0.002919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591654e-08 Optimization completed on the basis of negligible forces. -- 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 1.77 1.4527 1.4602 1.4878 1.4681 1.3426 1.3398 1.5482 1.5351 1.5325 1.5403 1.0901 1.0873 1.5156 1.0932 1.3972 1.3956 1.0927 1.0907 1.0913 1.3997 1.3955 1.0902 1.0898 1.096 1.39 1.084 1.0812 1.3918 1.0849 1.3952 1.0808 1.3911 1.0833 1.3918 1.0826 1.3889 1.0827 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 110.0425 102.7005 107.3633 115.3856 117.5014 102.7147 109.1516 112.0699 111.0212 112.715 109.0275 102.9691 109.6453 113.2962 110.5082 112.3297 108.0417 104.8831 109.9644 108.2403 114.1938 110.4115 108.9506 120.383 122.6807 116.9268 110.6975 111.6282 109.1037 109.2031 108.159 107.9465 118.3542 122.8314 118.7916 108.6681 107.4691 114.23 108.0283 109.3313 108.9338 119.6245 120.5787 119.7965 124.3123 116.0817 119.6026 121.1466 119.7504 119.1012 120.8846 119.9766 119.1376 118.6771 121.0499 120.2729 118.7065 120.6828 120.6107 118.9769 120.417 120.6056 122.9532 116.5893 120.4574 119.1811 119.3328 121.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.7688 89.2982 10.5486 133.7584 -107.3264 40.7582 -77.1226 161.9989 -75.7006 166.4186 45.5401 172.84 56.1736 -64.8011 -73.3725 169.961 48.9864 -0.1385 179.182 0.561 -179.5657 -34.359 83.283 -155.9366 82.1925 -160.1656 -39.3851 -155.1577 -37.5157 83.2647 167.5314 -13.6287 55.0079 -126.1522 -69.7504 109.0896 57.6469 -64.2266 176.5568 172.9366 51.0631 -68.1535 -63.3033 174.8232 55.6066 14.9655 -105.4796 131.3545 -102.0663 137.4886 14.3226 137.1961 16.7511 -106.4149 168.155 -13.605 -74.2773 103.9626 49.6764 -132.0837 179.5969 -0.6021 0.6921 -179.507 -179.3593 1.3426 -0.4817 -179.7798 177.3181 -2.1889 -0.9944 179.4986 -177.4441 2.156 0.7885 -179.6114 -0.3176 179.5799 179.8798 -0.2227 0.4499 -179.6106 179.96 -0.1005 -0.0487 179.699 -179.6521 0.0956 -0.3374 179.794 179.7643 -0.1043 -179.8474 0.3193 0.2131 -179.6203 179.6491 -0.5177 -0.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0475309371 PCM SMD-Coulomb. 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3.104343 4.668829 0.000000 8.857303 2.322513 1.453286 5.485381 2.468920 2.991028 3.146737 3.759348 2.864366 4.507733 0.000000 5.491640 3.961394 3.711891 2.767363 2.538791 2.976784 3.581512 1.390640 3.223180 3.289256 4.970547 0.000000 6.277334 3.247737 2.799310 1.329761 2.549242 3.708981 3.774552 1.389062 3.400320 3.738593 4.168995 2.367366 0.000000 3.986402 3.708225 4.609092 5.229011 4.088761 3.092862 2.504185 3.925012 5.373300 1.391850 5.603349 3.626816 4.749966 0.000000 3.989107 2.758681 3.755412 3.678697 3.778351 3.598380 2.544883 3.235367 5.268945 1.389077 5.010102 3.516018 3.338289 2.390025 0.000000 4.930337 4.935991 4.794751 2.382309 3.803853 4.290305 4.646531 2.397450 4.459764 3.993449 6.146630 1.382549 2.701479 4.216741 3.818662 0.000000 2.702380 4.833587 5.735002 5.450519 5.173403 4.362113 3.791353 4.665447 6.436940 2.420335 6.851713 4.098770 5.303133 1.385432 2.774346 4.251546 0.000000 2.701030 4.143243 5.067569 3.969174 4.927648 4.735046 3.817262 4.094009 6.347379 2.415775 6.371283 3.995914 4.072611 2.767629 1.386998 3.848423 2.408676 0.000000 5.136638 5.056856 4.903897 1.326010 4.253117 5.018489 5.119790 2.730148 4.976545 4.452881 6.313474 2.377431 2.274541 4.964683 3.860878 1.384638 4.941756 3.815929 0.000000 1.735295 4.992816 5.909192 4.870451 5.509905 5.031232 4.291080 4.718289 6.849319 2.779724 7.164971 4.247936 4.993798 2.387745 2.391302 4.053880 1.385695 1.383490 4.382404 0.000000 7.665577 2.863499 2.713748 5.791774 2.163755 1.091059 2.171684 3.453094 2.685823 3.420479 2.811879 3.946842 4.612684 3.873089 4.558941 5.299771 5.205256 5.736789 6.050538 5.991720 0.000000 6.258398 3.260775 3.313234 4.970229 2.217703 1.086890 2.193833 2.731566 2.998823 2.638165 4.049736 2.638657 4.056872 2.714233 3.784092 3.906168 3.860609 4.678665 4.883136 4.694538 1.749597 0.000000 6.499195 2.063480 3.081649 5.860115 3.264821 2.173220 1.095062 4.057694 4.498131 2.140397 3.466790 4.601967 4.846564 2.807362 3.240664 5.672654 4.132767 4.440459 6.184778 4.786273 2.356160 2.773561 0.000000 8.887685 4.089943 2.755953 4.367241 2.171864 3.497204 4.494462 2.757416 1.090645 5.350135 3.102093 3.650835 3.264253 6.182583 5.722435 4.687596 7.171059 6.773096 4.949436 7.415395 3.688740 3.993652 5.300616 0.000000 9.133658 3.938959 2.820219 5.597342 2.183603 2.767587 3.999782 3.447937 1.089490 5.153344 2.636662 4.176752 4.376684 5.817080 5.912064 5.472668 6.999232 7.077512 6.037224 7.542044 2.449990 3.311604 4.518878 1.772236 0.000000 8.253530 4.405796 3.418774 4.719085 2.145406 2.859071 4.229338 2.663534 1.089662 4.929244 3.907334 2.918336 3.746476 5.390150 5.586922 4.111573 6.341098 6.508052 4.850298 6.828900 3.060581 2.900296 4.997971 1.758342 1.756547 0.000000 9.610381 3.268736 2.079912 5.674059 2.805135 3.632759 4.077024 4.036620 2.641083 5.380690 1.087994 5.255467 4.373503 6.445571 5.828311 6.411294 7.663558 7.147315 6.540735 7.953333 3.404313 4.602018 4.482050 2.583837 2.321460 3.714116 0.000000 9.198014 2.524365 2.074270 5.930670 3.382565 3.828419 3.596170 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1.768724 1.764679 0.000000 9.882647 3.300964 2.090102 5.796737 2.846990 3.666377 4.038514 4.097201 2.689337 5.445315 1.090192 5.276008 4.493486 6.512447 5.967009 6.450091 7.799992 7.349294 6.626378 8.143475 3.468114 4.659990 4.259348 2.637074 2.343489 3.762669 0.000000 9.238746 2.523101 2.074537 5.980185 3.399845 3.835549 3.498798 4.536430 3.947898 4.834270 1.089821 5.828943 4.699501 5.951785 5.299381 6.931284 7.212243 6.680742 6.949926 7.505174 3.767839 4.917476 3.494246 4.068221 3.720528 4.999532 1.763984 0.000000 8.979078 2.696458 2.162747 6.240815 2.752135 2.726120 2.911487 4.225118 3.069679 4.425556 1.096045 5.258788 4.903081 5.272691 5.279223 6.551538 6.638275 6.645349 6.926006 7.209397 2.255369 3.771784 2.780861 3.601351 2.536108 3.973288 1.783515 1.778817 0.000000 6.697351 4.489811 4.167757 3.872421 2.752998 2.879169 3.968663 2.160595 3.083728 4.055959 5.225146 1.083962 3.376594 4.488839 4.382586 2.145832 5.141491 5.051424 3.377955 5.379258 3.597608 2.224015 4.872994 3.710429 3.900155 2.466788 5.472354 6.137188 5.256602 0.000000 7.423728 2.804980 2.419395 2.061068 2.781067 3.962083 3.837647 2.146524 3.734686 4.208195 3.735941 3.368086 1.081215 5.545559 3.720799 3.797371 6.314491 4.779125 3.255874 5.972057 4.786251 4.479854 4.770483 3.506809 4.548375 4.342376 4.006659 4.010892 4.576530 4.285406 0.000000 4.874336 4.088685 5.023265 6.588292 4.590497 3.174878 2.686890 4.971050 5.713786 2.154807 5.581981 5.011236 5.831186 1.084923 3.391101 5.876232 2.140821 3.870901 6.583683 3.376574 3.498426 2.863707 2.572718 6.665850 5.824707 5.785662 6.494902 6.009465 5.069362 4.722474 6.172596 0.000000 4.873948 2.430806 3.421393 3.253431 3.651000 3.725406 2.778066 3.124859 5.147184 2.150021 4.689035 3.838422 2.786994 3.389371 1.080761 4.181292 3.872664 2.140808 3.893273 3.375126 4.704446 3.981585 3.616477 5.479242 5.787653 5.577041 5.488181 4.805688 5.087925 4.540858 2.823285 4.290092 0.000000 6.314996 6.004625 5.848544 3.369092 4.701511 5.067564 5.722614 3.399688 5.151076 5.284799 7.155061 2.158519 3.799397 5.695301 4.977919 1.083342 5.807115 5.101969 2.151304 5.510701 5.957531 4.428013 6.744208 5.401655 6.135510 4.586266 7.385385 7.922333 7.411074 2.487473 4.879752 6.258229 5.047753 0.000000 2.872418 5.831248 6.901218 7.194018 6.405327 5.228864 4.659248 6.253265 7.622227 3.413484 7.735188 5.959583 6.865012 2.155713 3.874546 6.320238 1.082614 3.405690 6.921131 2.154945 5.792140 4.661510 4.782713 8.490329 7.952419 7.537965 8.652053 8.094399 7.387674 5.784478 7.360233 2.471999 4.955263 6.434336 0.000000 2.872954 4.810972 5.835600 4.346569 5.768207 5.580693 4.710278 4.913640 7.207266 3.408284 7.114143 5.015249 4.566526 3.868695 2.156028 4.786798 3.406207 1.082704 4.438627 2.152286 6.591864 5.422824 5.414146 7.593409 7.925472 7.380624 7.921101 7.240624 7.398148 5.640451 4.897040 4.953596 2.469624 5.267953 4.298624 0.000000 6.551749 6.089161 6.002873 2.067440 5.367793 6.114328 6.324626 3.833061 6.044945 5.817585 7.436076 3.383231 3.263679 6.593526 4.964998 2.154758 6.628723 4.997806 1.085159 5.875287 7.129895 5.830520 7.410120 5.953540 7.115762 5.859365 7.660030 7.951796 7.997083 4.285525 4.122020 7.410825 4.617409 2.487264 7.457653 4.690679 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029536 0.2208323 0.1786432 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 1694.7821043233 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 -0.0442813988 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1711.0968824845 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 -0.0464001950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1702.6862661884 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 -0.0454269109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1703.4405581248 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 -0.0455266342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1702.0839860267 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 -0.0453762782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1698.8234534024 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 -0.0450872119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1694.4894961094 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 -0.0447324960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1696.4754632541 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 -0.0448927244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1690.1584386407 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 -0.0444169752 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1686.9888387830 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 -0.0441922286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1688.9248858188 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 -0.0443351976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1688.8364215645 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 -0.0443313791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.2405285465 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 -0.0440146172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.3664163954 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 -0.0440999551 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1687.9049947401 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 -0.0442651304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.3094445000 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 -0.0440950197 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.2041298795 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 -0.0440934160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1687.9488160956 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 -0.0442681385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.0326195465 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 -0.0440878751 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.8294446784 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 -0.0440826266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.6788984173 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 -0.0440756454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1688.2059299625 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 -0.0442917434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.4767679239 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 -0.0440654804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.3626310758 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 -0.0440604655 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.2607461085 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 -0.0440545222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.30D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.45D-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 -1264.61598965416 -1264.83121681998 -0.215227165821 -1265.07380176776 -0.242584947785 -1265.08381738017 -0.010015612403 -1265.08760820879 -0.003790828623 -1265.08787127179 -0.000263062997 -1265.08789834099 -0.000027069204 -1265.08789911385 -0.000000772861 -1265.08789931189 -0.000000198041 -1265.08789932569 -0.000000013799 -1265.08789932843 -0.000000002738 -1265.08789932849 -0.000000000055 -1265.08789932855 -0.000000000065 -1265.08789932854 0.000000000013 -1265.08789933 14 1.261025179177e+03 -6.438022245491e+03 2.176027143249e+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. 1.66215504e+00 -1.25517579e+00 2.71802424e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014219849 0.004219786 0.000257513 -0.006069901 -0.008763896 -0.016267480 0.012612547 0.011096075 -0.004426118 -0.000141984 0.006183794 -0.012022980 0.001154769 0.003672780 0.006207516 0.000672749 -0.003594617 0.007840161 -0.006229738 -0.008592169 0.009204710 0.000105449 0.001533222 0.001106902 0.004373042 0.001987920 0.003741643 0.000081095 -0.002649306 -0.000893811 0.009552170 -0.003660240 -0.001347465 0.000301264 -0.001439575 0.006037989 0.008124908 -0.004165806 -0.003636826 0.001178454 -0.003193840 0.004075159 0.002061651 0.000554722 -0.004575716 -0.002951855 0.000937164 0.003239467 -0.002208869 -0.001960148 0.004585159 -0.001572114 0.002544745 -0.004936988 -0.009298586 0.005530516 0.003941913 0.006739733 -0.002050894 0.000049567 0.000340089 0.000258310 -0.001261093 -0.000315613 0.000607865 -0.000925909 0.000325291 0.000553020 -0.000876690 0.000147986 0.000825472 -0.001760085 0.000303078 -0.001456330 -0.000212660 -0.001671807 0.000281591 0.001030242 0.000814544 0.001697027 0.000042910 -0.001495281 -0.000342966 -0.001710761 -0.001841047 -0.000809654 0.001406481 0.000476469 -0.000534908 0.000194103 0.000580579 -0.001043265 0.000381391 0.000855684 -0.000232735 0.000488494 0.001569976 -0.000009286 0.000260547 -0.001175606 0.000456772 0.000969403 -0.001077771 -0.000008396 0.000628306 -0.000957590 0.000727238 -0.000588682 -0.001143917 0.000840015 -0.000246314 0.016267480 0.004308486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09193512744 -1265.09194439479 -0.000009267352 -1265.09194440810 -0.000000013304 -1265.09194450344 -0.000000095346 -1265.09194450496 -0.000000001518 -1265.09194450559 -0.000000000629 -1265.09194450557 0.000000000026 -1265.09194450557 -0.000000000005 -1265.09194451 8 1.260453452958e+03 -6.334240416657e+03 2.124472044762e+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) PT181496.500S Fri Nov 26 09:38:52 2021 1.60213383e+00 -1.47567670e+00 2.86289292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0919445 9.15E-9 4.057E-6 0.4123716,-0.5074971,0.0951256,-7.2390932,4.6641801,2.1481951 C01 [X(C16H17Cl1N2O1)] 1.8319984 -1.0199238 2.9230374 0.000003972 -0.000011106 0.000004559 -0.000000461 -0.000002083 0.000003075 0.000001168 0.000007177 -0.000003383 -0.000006919 -0.000000490 -0.000001848 0.000003487 0.000005368 -0.000000458 -0.000001007 0.000001528 0.000002903 0.000005497 0.000003001 -0.000006434 -0.000003600 0.000002198 0.000000706 -0.000000449 0.000004711 -0.000002339 0.000000778 -0.000006621 0.000006902 0.000001646 0.000005955 -0.000004209 -0.000001487 -0.000000908 0.000000706 -0.000005057 -0.000001226 -0.000001300 0.000006802 -0.000002619 -0.000000430 0.000000010 -0.000002763 -0.000001589 -0.000005826 -0.000002105 0.000000759 0.000005162 -0.000006214 0.000002222 0.000002806 -0.000006414 0.000001782 -0.000007438 -0.000000691 0.000002188 -0.000003077 -0.000008408 0.000003931 0.000003597 0.000003748 -0.000003021 0.000002191 0.000000882 -0.000000820 0.000005023 0.000000975 -0.000000002 -0.000002466 0.000006801 -0.000002763 0.000001456 0.000006594 -0.000002448 -0.000001362 0.000004633 -0.000001794 0.000000542 0.000008586 -0.000003021 0.000002012 0.000006769 -0.000002797 0.000003968 0.000005863 -0.000002567 -0.000001417 0.000001044 -0.000000226 -0.000003508 0.000002150 -0.000000600 0.000005994 -0.000003113 0.000001650 -0.000001555 -0.000000788 0.000002386 -0.000005382 -0.000003041 0.000001462 0.000005748 -0.000008432 0.000002984 -0.000001542 -0.000006934 0.000002428 -0.000009307 -0.000004027 0.000001406 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-BELVIS18 PAULAPLA Optimization pyrisoxazole_RS CONF10 water 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 CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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/water/CONF10/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 1.77 1.4527 1.4602 1.4878 1.4681 1.3426 1.3398 1.5482 1.5351 1.5325 1.5403 1.0901 1.0873 1.5156 1.0932 1.3972 1.3956 1.0927 1.0907 1.0913 1.3997 1.3955 1.0902 1.0898 1.096 1.39 1.084 1.0812 1.3918 1.0849 1.3952 1.0808 1.3911 1.0833 1.3918 1.0826 1.3889 1.0827 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 110.0425 102.7005 107.3633 115.3856 117.5014 102.7147 109.1516 112.0699 111.0212 112.715 109.0275 102.9691 109.6453 113.2962 110.5082 112.3297 108.0417 104.8831 109.9644 108.2403 114.1938 110.4115 108.9506 120.383 122.6807 116.9268 110.6975 111.6282 109.1037 109.2031 108.159 107.9465 118.3542 122.8314 118.7916 108.6681 107.4691 114.23 108.0283 109.3313 108.9338 119.6245 120.5787 119.7965 124.3123 116.0817 119.6026 121.1466 119.7504 119.1012 120.8846 119.9766 119.1376 118.6771 121.0499 120.2729 118.7065 120.6828 120.6107 118.9769 120.417 120.6056 122.9532 116.5893 120.4574 119.1811 119.3328 121.486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -32.7688 89.2982 10.5486 133.7584 -107.3264 40.7582 -77.1226 161.9989 -75.7006 166.4186 45.5401 172.84 56.1736 -64.8011 -73.3725 169.961 48.9864 -0.1385 179.182 0.561 -179.5657 -34.359 83.283 -155.9366 82.1925 -160.1656 -39.3851 -155.1577 -37.5157 83.2647 167.5314 -13.6287 55.0079 -126.1522 -69.7504 109.0896 57.6469 -64.2266 176.5568 172.9366 51.0631 -68.1535 -63.3033 174.8232 55.6066 14.9655 -105.4796 131.3545 -102.0663 137.4886 14.3226 137.1961 16.7511 -106.4149 168.155 -13.605 -74.2773 103.9626 49.6764 -132.0837 179.5969 -0.6021 0.6921 -179.507 -179.3593 1.3426 -0.4817 -179.7798 177.3181 -2.1889 -0.9944 179.4986 -177.4441 2.156 0.7885 -179.6114 -0.3176 179.5799 179.8798 -0.2227 0.4499 -179.6106 179.96 -0.1005 -0.0487 179.699 -179.6521 0.0956 -0.3374 179.794 179.7643 -0.1043 -179.8474 0.3193 0.2131 -179.6203 179.6491 -0.5177 -0.0981 179.735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00168 0.00389 0.00561 0.00775 0.01428 0.01484 0.01595 0.01709 0.01720 0.01754 0.02033 0.02039 0.02252 0.02440 0.02564 0.02645 0.02750 0.02839 0.02895 0.02962 0.03471 0.03595 0.03748 0.03865 0.04054 0.04491 0.04600 0.04929 0.05425 0.05501 0.05821 0.05926 0.06117 0.07077 0.07430 0.08114 0.08526 0.10958 0.11098 0.11234 0.11349 0.11739 0.12048 0.12264 0.12453 0.12779 0.12863 0.13078 0.13681 0.14540 0.15026 0.15426 0.16203 0.16895 0.17668 0.18014 0.19030 0.19175 0.19610 0.20270 0.20781 0.20934 0.21097 0.22638 0.23037 0.24130 0.24769 0.25044 0.25962 0.27678 0.28032 0.28393 0.29516 0.29619 0.31418 0.32180 0.32887 0.33530 0.33598 0.33835 0.33998 0.34134 0.34511 0.34901 0.34973 0.35360 0.35506 0.35894 0.35985 0.36034 0.36177 0.36620 0.36801 0.37176 0.40961 0.42131 0.42170 0.43300 0.46208 0.46435 0.46798 0.49065 0.50315 0.53492 Angle between quadratic step and forces= 79.29 degrees. 1 2 3 0.01247637 0.00006929 0.00000000 0.00003795 0.00000153 0.00000153 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 3.34484 2.74529 2.75945 2.81144 2.77435 2.53713 2.53194 2.92561 2.90085 2.89600 2.91075 2.05997 2.05478 2.86406 2.06591 2.64037 2.63733 2.06497 2.06108 2.06231 2.64499 2.63711 2.06017 2.05946 2.07122 2.62676 2.04839 2.04320 2.63020 2.05021 2.63656 2.04234 2.62873 2.04722 2.63018 2.04584 2.62456 2.04601 2.05065 1.92060 1.79246 1.87384 2.01386 2.05079 1.79271 1.90506 1.95599 1.93769 1.96725 1.90289 1.79715 1.91367 1.97739 1.92873 1.96052 1.88568 1.83056 1.91924 1.88915 1.99306 1.92704 1.90155 2.10108 2.14118 2.04076 1.93204 1.94828 1.90422 1.90595 1.88773 1.88402 2.06567 2.14381 2.07331 1.89662 1.87569 1.99369 1.88545 1.90819 1.90125 2.08784 2.10450 2.09084 2.16966 2.02601 2.08746 2.11441 2.09004 2.07871 2.10983 2.09399 2.07934 2.07131 2.11272 2.09916 2.07182 2.10631 2.10505 2.07654 2.10167 2.10497 2.14594 2.03487 2.10238 2.08010 2.08275 2.12033 -0.57192 1.55855 0.18411 2.33452 -1.87320 0.71137 -1.34604 2.82741 -1.32122 2.90455 0.79482 3.01663 0.98041 -1.13099 -1.28059 2.96638 0.85497 -0.00242 3.12732 0.00979 -3.13401 -0.59968 1.45356 -2.72161 1.43453 -2.79542 -0.68740 -2.70801 -0.65477 1.45324 2.92397 -0.23787 0.96007 -2.20177 -1.21737 1.90397 1.00613 -1.12097 3.08150 3.01831 0.89122 -1.18950 -1.10485 3.05124 0.97052 0.26120 -1.84097 2.29257 -1.78139 2.39963 0.24998 2.39452 0.29236 -1.85729 2.93486 -0.23745 -1.29638 1.81449 0.86702 -2.30530 3.13456 -0.01051 0.01208 -3.13299 -3.13041 0.02343 -0.00841 -3.13775 3.09478 -0.03820 -0.01735 3.13284 -3.09698 0.03763 0.01376 -3.13481 -0.00554 3.13426 3.13950 -0.00389 0.00785 -3.13480 3.14089 -0.00175 -0.00085 3.13634 -3.13552 0.00167 -0.00589 3.13800 3.13748 -0.00182 -3.13893 0.00557 0.00372 -3.13497 3.13547 -0.00904 -0.00171 3.13697 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00056 0.00008 0.00004 0.00006 0.00003 0.00001 0.00034 -0.00005 0.00007 0.00048 -0.00002 0.00001 -0.00046 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00007 -0.00005 -0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00000 -0.00063 -0.00036 0.00036 -0.00014 0.00001 0.00025 -0.00003 -0.00002 0.00024 -0.00019 -0.00022 0.00059 0.00013 -0.00022 -0.00021 -0.00025 -0.00003 -0.00001 -0.00019 0.00037 0.00008 -0.00033 0.00010 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00013 0.00006 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00003 -0.00000 0.00012 -0.00011 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00545 -0.00563 0.00793 0.00791 0.00814 0.00060 0.00021 0.00052 0.00047 0.00008 0.00039 -0.00015 -0.00025 -0.00033 -0.00044 -0.00053 -0.00062 0.00017 0.00020 -0.00012 -0.00006 0.00411 0.00424 0.00415 0.00432 0.00445 0.00436 0.00407 0.00420 0.00411 0.00033 -0.00028 -0.00009 -0.00069 0.00015 -0.00045 0.00029 0.00026 0.00028 0.00048 0.00045 0.00047 0.00049 0.00046 0.00047 -0.00710 -0.00690 -0.00683 -0.00748 -0.00728 -0.00721 -0.00712 -0.00692 -0.00685 -0.01330 -0.01496 -0.01340 -0.01506 -0.01371 -0.01536 -0.00056 -0.00040 0.00000 0.00017 0.00046 0.00043 -0.00012 -0.00015 -0.00163 -0.00195 -0.00004 -0.00036 0.00137 0.00179 -0.00030 0.00013 0.00004 0.00005 -0.00012 -0.00011 0.00024 -0.00009 0.00056 0.00023 0.00042 0.00039 -0.00000 -0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00019 -0.00012 0.00014 0.00021 -0.00013 -0.00021 -0.00010 -0.00018 -0.00001 -0.00056 0.00007 0.00004 0.00006 0.00003 0.00001 0.00034 -0.00005 0.00007 0.00048 -0.00002 0.00001 -0.00046 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00007 -0.00005 -0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00000 -0.00064 -0.00036 0.00036 -0.00014 0.00001 0.00025 -0.00003 -0.00001 0.00024 -0.00018 -0.00023 0.00058 0.00013 -0.00021 -0.00020 -0.00025 -0.00003 -0.00002 -0.00019 0.00038 0.00008 -0.00033 0.00010 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00013 0.00006 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00003 -0.00000 0.00012 -0.00011 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00545 -0.00563 0.00793 0.00791 0.00814 0.00060 0.00021 0.00052 0.00046 0.00008 0.00039 -0.00015 -0.00024 -0.00033 -0.00044 -0.00053 -0.00062 0.00017 0.00020 -0.00012 -0.00006 0.00411 0.00424 0.00415 0.00432 0.00445 0.00436 0.00407 0.00420 0.00411 0.00032 -0.00028 -0.00009 -0.00069 0.00015 -0.00045 0.00029 0.00027 0.00028 0.00048 0.00045 0.00046 0.00049 0.00046 0.00047 -0.00710 -0.00690 -0.00683 -0.00747 -0.00728 -0.00721 -0.00712 -0.00692 -0.00685 -0.01330 -0.01496 -0.01340 -0.01506 -0.01371 -0.01536 -0.00056 -0.00040 0.00000 0.00017 0.00046 0.00043 -0.00012 -0.00015 -0.00163 -0.00195 -0.00004 -0.00036 0.00137 0.00179 -0.00030 0.00013 0.00004 0.00005 -0.00012 -0.00011 0.00024 -0.00009 0.00056 0.00023 0.00042 0.00039 -0.00000 -0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00019 -0.00012 0.00014 0.00021 -0.00013 -0.00021 -0.00010 -0.00018 3.34484 2.74473 2.75952 2.81148 2.77441 2.53716 2.53195 2.92595 2.90080 2.89607 2.91123 2.05995 2.05479 2.86360 2.06587 2.64037 2.63736 2.06497 2.06108 2.06233 2.64496 2.63723 2.06015 2.05946 2.07124 2.62677 2.04839 2.04321 2.63026 2.05021 2.63650 2.04230 2.62873 2.04722 2.63016 2.04584 2.62461 2.04600 2.05065 1.91997 1.79210 1.87420 2.01372 2.05080 1.79296 1.90503 1.95597 1.93792 1.96706 1.90266 1.79773 1.91381 1.97718 1.92853 1.96027 1.88565 1.83053 1.91905 1.88952 1.99314 1.92671 1.90164 2.10106 2.14121 2.04074 1.93203 1.94830 1.90420 1.90597 1.88774 1.88401 2.06570 2.14373 2.07331 1.89660 1.87570 1.99369 1.88553 1.90806 1.90131 2.08786 2.10451 2.09081 2.16965 2.02603 2.08745 2.11438 2.09004 2.07874 2.10983 2.09410 2.07923 2.07132 2.11270 2.09916 2.07185 2.10628 2.10505 2.07655 2.10162 2.10501 2.14592 2.03488 2.10238 2.08013 2.08274 2.12031 -0.57737 1.55292 0.19204 2.34243 -1.86506 0.71196 -1.34583 2.82794 -1.32076 2.90463 0.79521 3.01648 0.98017 -1.13132 -1.28103 2.96585 0.85436 -0.00224 3.12752 0.00967 -3.13407 -0.59556 1.45780 -2.71745 1.43885 -2.79097 -0.68304 -2.70394 -0.65057 1.45736 2.92430 -0.23814 0.95998 -2.20246 -1.21723 1.90352 1.00642 -1.12070 3.08178 3.01879 0.89167 -1.18904 -1.10436 3.05170 0.97099 0.25410 -1.84787 2.28574 -1.78887 2.39235 0.24277 2.38740 0.28544 -1.86414 2.92156 -0.25241 -1.30979 1.79943 0.85331 -2.32066 3.13399 -0.01091 0.01208 -3.13282 -3.12995 0.02386 -0.00853 -3.13790 3.09316 -0.04016 -0.01739 3.13248 -3.09561 0.03942 0.01347 -3.13469 -0.00550 3.13431 3.13938 -0.00400 0.00809 -3.13489 3.14146 -0.00152 -0.00043 3.13673 -3.13552 0.00164 -0.00588 3.13795 3.13748 -0.00187 -3.13912 0.00546 0.00386 -3.13475 3.13533 -0.00924 -0.00182 3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.068808 0.012485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.509045e-08 Optimization completed on the basis of negligible forces. -- 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 1.77 1.4527 1.4602 1.4878 1.4681 1.3426 1.3398 1.5482 1.5351 1.5325 1.5403 1.0901 1.0873 1.5156 1.0932 1.3972 1.3956 1.0927 1.0907 1.0913 1.3997 1.3955 1.0902 1.0898 1.096 1.39 1.084 1.0812 1.3918 1.0849 1.3952 1.0808 1.3911 1.0833 1.3918 1.0826 1.3889 1.0827 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 110.0425 102.7005 107.3633 115.3856 117.5014 102.7147 109.1516 112.0699 111.0212 112.715 109.0275 102.9691 109.6453 113.2962 110.5082 112.3297 108.0417 104.8831 109.9644 108.2403 114.1938 110.4115 108.9506 120.383 122.6807 116.9268 110.6975 111.6282 109.1037 109.2031 108.159 107.9465 118.3542 122.8314 118.7916 108.6681 107.4691 114.23 108.0283 109.3313 108.9338 119.6245 120.5787 119.7965 124.3123 116.0817 119.6026 121.1466 119.7504 119.1012 120.8846 119.9766 119.1376 118.6771 121.0499 120.2729 118.7065 120.6828 120.6107 118.9769 120.417 120.6056 122.9532 116.5893 120.4574 119.1811 119.3328 121.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.7688 89.2982 10.5486 133.7584 -107.3264 40.7582 -77.1226 161.9989 -75.7006 166.4186 45.5401 172.84 56.1736 -64.8011 -73.3725 169.961 48.9864 -0.1385 179.182 0.561 -179.5657 -34.359 83.283 -155.9366 82.1925 -160.1656 -39.3851 -155.1577 -37.5157 83.2647 167.5314 -13.6287 55.0079 -126.1522 -69.7504 109.0896 57.6469 -64.2266 176.5568 172.9366 51.0631 -68.1535 -63.3033 174.8232 55.6066 14.9655 -105.4796 131.3545 -102.0663 137.4886 14.3226 137.1961 16.7511 -106.4149 168.155 -13.605 -74.2773 103.9626 49.6764 -132.0837 179.5969 -0.6021 0.6921 -179.507 -179.3593 1.3426 -0.4817 -179.7798 177.3181 -2.1889 -0.9944 179.4986 -177.4441 2.156 0.7885 -179.6114 -0.3176 179.5799 179.8798 -0.2227 0.4499 -179.6106 179.96 -0.1005 -0.0487 179.699 -179.6521 0.0956 -0.3374 179.794 179.7643 -0.1043 -179.8474 0.3193 0.2131 -179.6203 179.6491 -0.5177 -0.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.2607461085 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 -0.0440545222 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.752890 0.000000 7.860087 1.452744 0.000000 6.735775 4.316265 4.135841 0.000000 7.495916 2.296568 1.487750 3.827902 0.000000 6.799065 2.379123 2.371521 4.814485 1.548168 0.000000 6.068202 1.460237 2.386799 4.880954 2.416547 1.540301 0.000000 6.808193 2.921440 2.463393 2.421315 1.535064 2.541306 3.114073 0.000000 8.847331 3.678629 2.505052 4.663126 1.532495 2.564699 3.778987 2.497775 0.000000 4.554426 2.437336 3.565053 4.711299 3.405160 2.565736 1.515596 3.466437 4.852805 0.000000 9.001197 2.353474 1.468124 5.557628 2.498311 3.015247 3.084902 3.803889 2.896470 4.513746 0.000000 6.478393 4.076272 3.766706 2.788549 2.545245 3.060588 3.860353 1.397225 3.139761 3.869125 5.016827 0.000000 6.909411 3.141730 2.802924 1.342592 2.572494 3.682314 3.798191 1.395616 3.516583 3.969424 4.223771 2.380355 0.000000 4.024628 3.726468 4.786513 5.812976 4.415245 3.233929 2.504202 4.510109 5.710488 1.399669 5.581811 4.569764 5.183941 0.000000 4.029075 2.794179 3.911558 3.922824 3.890287 3.545991 2.556918 3.457158 5.397545 1.395498 5.096780 3.881210 3.486392 2.405815 0.000000 6.260892 5.052675 4.859925 2.399564 3.820684 4.368167 4.941171 2.409251 4.400184 4.625825 6.208516 1.390024 2.716617 5.267916 4.266414 0.000000 2.733580 4.863107 5.962704 6.210085 5.545244 4.491327 3.799204 5.336558 6.852272 2.431366 6.879491 5.173324 5.858653 1.391842 2.791937 5.553055 0.000000 2.733206 4.186311 5.282087 4.475154 5.136244 4.724938 3.834964 4.477143 6.594894 2.427522 6.490728 4.574276 4.416166 2.785994 1.395209 4.608034 2.425970 0.000000 6.396017 5.108860 4.963691 1.339846 4.283152 5.062107 5.335875 2.748240 4.995174 4.970744 6.390235 2.392281 2.293266 5.824747 4.258193 1.391065 6.046122 4.544099 0.000000 1.770014 5.025634 6.147458 5.609836 5.827036 5.090139 4.298537 5.302033 7.219145 2.784429 7.247501 5.156841 5.514468 2.394866 2.398549 5.234899 1.391829 1.388856 5.452573 0.000000 7.656076 2.985615 2.799755 5.802894 2.172527 1.090088 2.176536 3.457238 2.651830 3.391632 2.896181 3.954669 4.611427 3.851824 4.512502 5.313314 5.178462 5.693255 6.067126 5.949286 0.000000 6.297989 3.241594 3.326617 4.878281 2.215997 1.087342 2.197157 2.689527 3.044552 2.624535 4.083662 2.674508 3.952662 2.935664 3.591990 3.915261 4.027497 4.534392 4.834659 4.692956 1.762044 0.000000 6.507995 2.080094 3.012651 5.950364 3.242991 2.177669 1.093232 4.158563 4.414751 2.137370 3.235469 4.886682 4.841959 2.714045 3.312335 6.003661 4.063444 4.488568 6.427816 4.767812 2.317555 2.845115 0.000000 9.476787 4.108238 2.752540 4.492186 2.174014 3.509230 4.529089 2.769539 1.092734 5.571327 3.134223 3.534091 3.420714 6.561649 5.911444 4.593251 7.658742 7.108298 4.959267 7.879210 3.669470 4.024553 5.210483 0.000000 9.448434 3.959088 2.816168 5.683237 2.184090 2.767691 3.968626 3.463185 1.090675 5.236759 2.644290 4.110713 4.472081 5.998909 5.976048 5.424281 7.245251 7.229396 6.056466 7.767920 2.409736 3.376324 4.349191 1.779792 0.000000 8.789890 4.433373 3.434934 4.820916 2.152734 2.862589 4.272765 2.681685 1.091329 5.138408 3.937469 2.798601 3.867692 5.814853 5.697661 4.020109 6.852871 6.756508 4.857071 7.253740 2.984880 2.947826 4.953604 1.768724 1.764679 0.000000 9.882647 3.300964 2.090102 5.796737 2.846990 3.666377 4.038514 4.097201 2.689337 5.445315 1.090192 5.276008 4.493486 6.512447 5.967009 6.450091 7.799992 7.349294 6.626378 8.143475 3.468114 4.659990 4.259348 2.637074 2.343489 3.762669 0.000000 9.238746 2.523101 2.074537 5.980185 3.399845 3.835549 3.498798 4.536430 3.947898 4.834270 1.089821 5.828943 4.699501 5.951785 5.299381 6.931284 7.212243 6.680742 6.949926 7.505174 3.767839 4.917476 3.494246 4.068221 3.720528 4.999532 1.763984 0.000000 8.979078 2.696458 2.162747 6.240815 2.752135 2.726120 2.911487 4.225118 3.069679 4.425556 1.096045 5.258788 4.903081 5.272691 5.279223 6.551538 6.638275 6.645349 6.926006 7.209397 2.255369 3.771784 2.780861 3.601351 2.536108 3.973288 1.783515 1.778817 0.000000 6.697351 4.489811 4.167757 3.872421 2.752998 2.879169 3.968663 2.160595 3.083728 4.055959 5.225146 1.083962 3.376594 4.488839 4.382586 2.145832 5.141491 5.051424 3.377955 5.379258 3.597608 2.224015 4.872994 3.710429 3.900155 2.466788 5.472354 6.137188 5.256602 0.000000 7.423728 2.804980 2.419395 2.061068 2.781067 3.962083 3.837647 2.146524 3.734686 4.208195 3.735941 3.368086 1.081215 5.545559 3.720799 3.797371 6.314491 4.779125 3.255874 5.972057 4.786251 4.479854 4.770483 3.506809 4.548375 4.342376 4.006659 4.010892 4.576530 4.285406 0.000000 4.874336 4.088685 5.023265 6.588292 4.590497 3.174878 2.686890 4.971050 5.713786 2.154807 5.581981 5.011236 5.831186 1.084923 3.391101 5.876232 2.140821 3.870901 6.583683 3.376574 3.498426 2.863707 2.572718 6.665850 5.824707 5.785662 6.494902 6.009465 5.069362 4.722474 6.172596 0.000000 4.873948 2.430806 3.421393 3.253431 3.651000 3.725406 2.778066 3.124859 5.147184 2.150021 4.689035 3.838422 2.786994 3.389371 1.080761 4.181292 3.872664 2.140808 3.893273 3.375126 4.704446 3.981585 3.616477 5.479242 5.787653 5.577041 5.488181 4.805688 5.087925 4.540858 2.823285 4.290092 0.000000 6.314996 6.004625 5.848544 3.369092 4.701511 5.067564 5.722614 3.399688 5.151076 5.284799 7.155061 2.158519 3.799397 5.695301 4.977919 1.083342 5.807115 5.101969 2.151304 5.510701 5.957531 4.428013 6.744208 5.401655 6.135510 4.586266 7.385385 7.922333 7.411074 2.487473 4.879752 6.258229 5.047753 0.000000 2.872418 5.831248 6.901218 7.194018 6.405327 5.228864 4.659248 6.253265 7.622227 3.413484 7.735188 5.959583 6.865012 2.155713 3.874546 6.320238 1.082614 3.405690 6.921131 2.154945 5.792140 4.661510 4.782713 8.490329 7.952419 7.537965 8.652053 8.094399 7.387674 5.784478 7.360233 2.471999 4.955263 6.434336 0.000000 2.872954 4.810972 5.835600 4.346569 5.768207 5.580693 4.710278 4.913640 7.207266 3.408284 7.114143 5.015249 4.566526 3.868695 2.156028 4.786798 3.406207 1.082704 4.438627 2.152286 6.591864 5.422824 5.414146 7.593409 7.925472 7.380624 7.921101 7.240624 7.398148 5.640451 4.897040 4.953596 2.469624 5.267953 4.298624 0.000000 6.551749 6.089161 6.002873 2.067440 5.367793 6.114328 6.324626 3.833061 6.044945 5.817585 7.436076 3.383231 3.263679 6.593526 4.964998 2.154758 6.628723 4.997806 1.085159 5.875287 7.129895 5.830520 7.410120 5.953540 7.115762 5.859365 7.660030 7.951796 7.997083 4.285525 4.122020 7.410825 4.617409 2.487264 7.457653 4.690679 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029536 0.2208323 0.1786432 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= 1.30D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.45D-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 -1265.09194450568 -1265.09194450562 0.000000000064 -1265.09194451 2 1.260453454439e+03 -6.334240416100e+03 2.124472042723e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 850000000 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= 2.23D+02 5.41D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.34D+01 9.35D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.47D-01 4.00D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.04D-03 3.45D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 2.55D-06 2.26D-04. 104 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 5.96D-09 1.07D-05. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 8.76D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.16D-14 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 697 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.88 Bohr**3. 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-0.0257715 0.1062862 0.0279569 0.0510525 0.0275156 0.1328474 -0.0389058 0.0882513 -0.0750629 0.0140923 0.0572524 0.0690432 -0.061297 0.0609701 0.0849535 0.111625 -0.0567111 0.114684 0.0573644 0.1037795 -0.0249048 0.0600124 -0.044101 0.1243491 0.1007396 0.0468219 0.0971269 0.0957118 0.0786371 0.0942171 0.0947833 0.085423 0.1067202 -0.0538095 0.1001489 -0.0603792 0.0133956 0.0467243 -0.0540132 0.0751234 -0.0391845 0.135164 0.0808832 0.070999 0.0801824 0.0939983 0.0683665 0.0575367 -0.0619142 0.0583763 0.1136246 0.0917138 -0.0457682 0.0913276 0.0860204 0.0241145 0.1405776 -0.0027654 0.1457018 -0.0102874 0.0200396 -0.02915 0.0471012 0.0945728 353.098611|-33.6314358|277.5732039|-5.9424089|-33.3879145|289.9644629 0.000003969 -0.000011106 0.000004559 -0.000000456 -0.000002083 0.000003067 0.000001169 0.000007189 -0.000003391 -0.000006924 -0.000000487 -0.000001833 0.000003500 0.000005363 -0.000000434 -0.000001007 0.000001528 0.000002898 0.000005483 0.000003003 -0.000006429 -0.000003576 0.000002180 0.000000687 -0.000000454 0.000004708 -0.000002340 0.000000795 -0.000006633 0.000006901 0.000001647 0.000005958 -0.000004210 -0.000001502 -0.000000899 0.000000726 -0.000005065 -0.000001212 -0.000001315 0.000006810 -0.000002620 -0.000000416 0.000000021 -0.000002758 -0.000001597 -0.000005838 -0.000002089 0.000000749 0.000005146 -0.000006201 0.000002213 0.000002781 -0.000006431 0.000001787 -0.000007433 -0.000000698 0.000002172 -0.000003063 -0.000008404 0.000003932 0.000003596 0.000003749 -0.000003022 0.000002188 0.000000883 -0.000000817 0.000005023 0.000000975 -0.000000003 -0.000002467 0.000006800 -0.000002763 0.000001457 0.000006593 -0.000002448 -0.000001362 0.000004633 -0.000001794 0.000000538 0.000008584 -0.000003021 0.000002011 0.000006769 -0.000002798 0.000003968 0.000005862 -0.000002566 -0.000001416 0.000001040 -0.000000216 -0.000003506 0.000002147 -0.000000599 0.000005994 -0.000003114 0.000001649 -0.000001553 -0.000000786 0.000002385 -0.000005380 -0.000003043 0.000001464 0.000005749 -0.000008434 0.000002984 -0.000001542 -0.000006932 0.000002427 -0.000009303 -0.000004032 0.000001410 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 26-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF10/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1684.2607461085 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 -0.0440545222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752890 0.000000 7.860087 1.452744 0.000000 6.735775 4.316265 4.135841 0.000000 7.495916 2.296568 1.487750 3.827902 0.000000 6.799065 2.379123 2.371521 4.814485 1.548168 0.000000 6.068202 1.460237 2.386799 4.880954 2.416547 1.540301 0.000000 6.808193 2.921440 2.463393 2.421315 1.535064 2.541306 3.114073 0.000000 8.847331 3.678629 2.505052 4.663126 1.532495 2.564699 3.778987 2.497775 0.000000 4.554426 2.437336 3.565053 4.711299 3.405160 2.565736 1.515596 3.466437 4.852805 0.000000 9.001197 2.353474 1.468124 5.557628 2.498311 3.015247 3.084902 3.803889 2.896470 4.513746 0.000000 6.478393 4.076272 3.766706 2.788549 2.545245 3.060588 3.860353 1.397225 3.139761 3.869125 5.016827 0.000000 6.909411 3.141730 2.802924 1.342592 2.572494 3.682314 3.798191 1.395616 3.516583 3.969424 4.223771 2.380355 0.000000 4.024628 3.726468 4.786513 5.812976 4.415245 3.233929 2.504202 4.510109 5.710488 1.399669 5.581811 4.569764 5.183941 0.000000 4.029075 2.794179 3.911558 3.922824 3.890287 3.545991 2.556918 3.457158 5.397545 1.395498 5.096780 3.881210 3.486392 2.405815 0.000000 6.260892 5.052675 4.859925 2.399564 3.820684 4.368167 4.941171 2.409251 4.400184 4.625825 6.208516 1.390024 2.716617 5.267916 4.266414 0.000000 2.733580 4.863107 5.962704 6.210085 5.545244 4.491327 3.799204 5.336558 6.852272 2.431366 6.879491 5.173324 5.858653 1.391842 2.791937 5.553055 0.000000 2.733206 4.186311 5.282087 4.475154 5.136244 4.724938 3.834964 4.477143 6.594894 2.427522 6.490728 4.574276 4.416166 2.785994 1.395209 4.608034 2.425970 0.000000 6.396017 5.108860 4.963691 1.339846 4.283152 5.062107 5.335875 2.748240 4.995174 4.970744 6.390235 2.392281 2.293266 5.824747 4.258193 1.391065 6.046122 4.544099 0.000000 1.770014 5.025634 6.147458 5.609836 5.827036 5.090139 4.298537 5.302033 7.219145 2.784429 7.247501 5.156841 5.514468 2.394866 2.398549 5.234899 1.391829 1.388856 5.452573 0.000000 7.656076 2.985615 2.799755 5.802894 2.172527 1.090088 2.176536 3.457238 2.651830 3.391632 2.896181 3.954669 4.611427 3.851824 4.512502 5.313314 5.178462 5.693255 6.067126 5.949286 0.000000 6.297989 3.241594 3.326617 4.878281 2.215997 1.087342 2.197157 2.689527 3.044552 2.624535 4.083662 2.674508 3.952662 2.935664 3.591990 3.915261 4.027497 4.534392 4.834659 4.692956 1.762044 0.000000 6.507995 2.080094 3.012651 5.950364 3.242991 2.177669 1.093232 4.158563 4.414751 2.137370 3.235469 4.886682 4.841959 2.714045 3.312335 6.003661 4.063444 4.488568 6.427816 4.767812 2.317555 2.845115 0.000000 9.476787 4.108238 2.752540 4.492186 2.174014 3.509230 4.529089 2.769539 1.092734 5.571327 3.134223 3.534091 3.420714 6.561649 5.911444 4.593251 7.658742 7.108298 4.959267 7.879210 3.669470 4.024553 5.210483 0.000000 9.448434 3.959088 2.816168 5.683237 2.184090 2.767691 3.968626 3.463185 1.090675 5.236759 2.644290 4.110713 4.472081 5.998909 5.976048 5.424281 7.245251 7.229396 6.056466 7.767920 2.409736 3.376324 4.349191 1.779792 0.000000 8.789890 4.433373 3.434934 4.820916 2.152734 2.862589 4.272765 2.681685 1.091329 5.138408 3.937469 2.798601 3.867692 5.814853 5.697661 4.020109 6.852871 6.756508 4.857071 7.253740 2.984880 2.947826 4.953604 1.768724 1.764679 0.000000 9.882647 3.300964 2.090102 5.796737 2.846990 3.666377 4.038514 4.097201 2.689337 5.445315 1.090192 5.276008 4.493486 6.512447 5.967009 6.450091 7.799992 7.349294 6.626378 8.143475 3.468114 4.659990 4.259348 2.637074 2.343489 3.762669 0.000000 9.238746 2.523101 2.074537 5.980185 3.399845 3.835549 3.498798 4.536430 3.947898 4.834270 1.089821 5.828943 4.699501 5.951785 5.299381 6.931284 7.212243 6.680742 6.949926 7.505174 3.767839 4.917476 3.494246 4.068221 3.720528 4.999532 1.763984 0.000000 8.979078 2.696458 2.162747 6.240815 2.752135 2.726120 2.911487 4.225118 3.069679 4.425556 1.096045 5.258788 4.903081 5.272691 5.279223 6.551538 6.638275 6.645349 6.926006 7.209397 2.255369 3.771784 2.780861 3.601351 2.536108 3.973288 1.783515 1.778817 0.000000 6.697351 4.489811 4.167757 3.872421 2.752998 2.879169 3.968663 2.160595 3.083728 4.055959 5.225146 1.083962 3.376594 4.488839 4.382586 2.145832 5.141491 5.051424 3.377955 5.379258 3.597608 2.224015 4.872994 3.710429 3.900155 2.466788 5.472354 6.137188 5.256602 0.000000 7.423728 2.804980 2.419395 2.061068 2.781067 3.962083 3.837647 2.146524 3.734686 4.208195 3.735941 3.368086 1.081215 5.545559 3.720799 3.797371 6.314491 4.779125 3.255874 5.972057 4.786251 4.479854 4.770483 3.506809 4.548375 4.342376 4.006659 4.010892 4.576530 4.285406 0.000000 4.874336 4.088685 5.023265 6.588292 4.590497 3.174878 2.686890 4.971050 5.713786 2.154807 5.581981 5.011236 5.831186 1.084923 3.391101 5.876232 2.140821 3.870901 6.583683 3.376574 3.498426 2.863707 2.572718 6.665850 5.824707 5.785662 6.494902 6.009465 5.069362 4.722474 6.172596 0.000000 4.873948 2.430806 3.421393 3.253431 3.651000 3.725406 2.778066 3.124859 5.147184 2.150021 4.689035 3.838422 2.786994 3.389371 1.080761 4.181292 3.872664 2.140808 3.893273 3.375126 4.704446 3.981585 3.616477 5.479242 5.787653 5.577041 5.488181 4.805688 5.087925 4.540858 2.823285 4.290092 0.000000 6.314996 6.004625 5.848544 3.369092 4.701511 5.067564 5.722614 3.399688 5.151076 5.284799 7.155061 2.158519 3.799397 5.695301 4.977919 1.083342 5.807115 5.101969 2.151304 5.510701 5.957531 4.428013 6.744208 5.401655 6.135510 4.586266 7.385385 7.922333 7.411074 2.487473 4.879752 6.258229 5.047753 0.000000 2.872418 5.831248 6.901218 7.194018 6.405327 5.228864 4.659248 6.253265 7.622227 3.413484 7.735188 5.959583 6.865012 2.155713 3.874546 6.320238 1.082614 3.405690 6.921131 2.154945 5.792140 4.661510 4.782713 8.490329 7.952419 7.537965 8.652053 8.094399 7.387674 5.784478 7.360233 2.471999 4.955263 6.434336 0.000000 2.872954 4.810972 5.835600 4.346569 5.768207 5.580693 4.710278 4.913640 7.207266 3.408284 7.114143 5.015249 4.566526 3.868695 2.156028 4.786798 3.406207 1.082704 4.438627 2.152286 6.591864 5.422824 5.414146 7.593409 7.925472 7.380624 7.921101 7.240624 7.398148 5.640451 4.897040 4.953596 2.469624 5.267953 4.298624 0.000000 6.551749 6.089161 6.002873 2.067440 5.367793 6.114328 6.324626 3.833061 6.044945 5.817585 7.436076 3.383231 3.263679 6.593526 4.964998 2.154758 6.628723 4.997806 1.085159 5.875287 7.129895 5.830520 7.410120 5.953540 7.115762 5.859365 7.660030 7.951796 7.997083 4.285525 4.122020 7.410825 4.617409 2.487264 7.457653 4.690679 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029536 0.2208323 0.1786432 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= 1.30D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.45D-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 -1265.09194450566 -1265.09194451 1 1.260453453731e+03 -6.334240412192e+03 2.124472039523e+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. PT725.100S Fri Nov 26 10:58:21 2021 GINC-BELVIS18 PAULAPLA 26-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0919445 RMSD=2.618e-09 Dipole=1.831998,-1.0199233,2.9230369 Quadrupole=0.4123714,-0.5074953,0.0951238,-7.2390935,4.6641795,2.1481914 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8963862047 -1.064309794 -0.102165003 0 1.7707838157 -1.1855419669 -1.1678461761 0 2.9014998666 -0.3557714727 -0.7891270917 0 0.4121516085 2.909659445 -1.2843938774 0 2.4630144648 0.2214249552 0.5100941909 0 1.7758173903 -0.9807558436 1.2024414667 0 1.1330929973 -1.7369345084 0.0244664157 0 1.4590342245 1.3521287839 0.2456068353 0 3.6395734734 0.7771849177 1.3196508293 0 -0.3707803356 -1.5749197724 -0.0711711349 0 4.0817941631 -1.2264831166 -0.7246813937 0 0.7013486911 1.8836168383 1.2923501676 0 1.2711104301 1.9126076015 -1.0186287156 0 -1.1730166033 -2.2603474422 0.8484365886 0 -0.9841820189 -0.7460634684 -1.0114636655 0 -0.1970832081 2.9129596673 1.0365385586 0 -2.5567474787 -2.1103038495 0.8488583599 0 -2.3700877631 -0.5862086893 -1.0293388722 0 -0.3109050705 3.3916988615 -0.2645824157 0 -3.1380959623 -1.2675327619 -0.093987945 0 2.5275252807 -1.6015274987 1.6901596401 0 1.0452356604 -0.68543471 1.9516733702 0 1.3726574483 -2.8021987432 0.079032277 0 4.176201541 1.538476506 0.7482201657 0 4.3357365542 -0.0106989105 1.6097670937 0 3.2585268556 1.2415067622 2.2308079089 0 4.9646663629 -0.6064678418 -0.5677189872 0 4.180937133 -1.715425877 -1.6936060842 0 4.0331083401 -1.9930555644 0.0571821898 0 0.806093773 1.4980769522 2.3000017792 0 1.8326449003 1.5318688517 -1.8604971924 0 -0.7130517066 -2.9151993846 1.5810070455 0 -0.383569875 -0.212683414 -1.7345229039 0 -0.8009872432 3.3374780175 1.8294535529 0 -3.1695698933 -2.6393061611 1.5676484533 0 -2.8376811338 0.06258647 -1.7591808681 0 -1.0055848173 4.1922003575 -0.4973623349 Gaussian 16 26-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF10/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1684.2607461085 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 -0.0440545222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752890 0.000000 7.860087 1.452744 0.000000 6.735775 4.316265 4.135841 0.000000 7.495916 2.296568 1.487750 3.827902 0.000000 6.799065 2.379123 2.371521 4.814485 1.548168 0.000000 6.068202 1.460237 2.386799 4.880954 2.416547 1.540301 0.000000 6.808193 2.921440 2.463393 2.421315 1.535064 2.541306 3.114073 0.000000 8.847331 3.678629 2.505052 4.663126 1.532495 2.564699 3.778987 2.497775 0.000000 4.554426 2.437336 3.565053 4.711299 3.405160 2.565736 1.515596 3.466437 4.852805 0.000000 9.001197 2.353474 1.468124 5.557628 2.498311 3.015247 3.084902 3.803889 2.896470 4.513746 0.000000 6.478393 4.076272 3.766706 2.788549 2.545245 3.060588 3.860353 1.397225 3.139761 3.869125 5.016827 0.000000 6.909411 3.141730 2.802924 1.342592 2.572494 3.682314 3.798191 1.395616 3.516583 3.969424 4.223771 2.380355 0.000000 4.024628 3.726468 4.786513 5.812976 4.415245 3.233929 2.504202 4.510109 5.710488 1.399669 5.581811 4.569764 5.183941 0.000000 4.029075 2.794179 3.911558 3.922824 3.890287 3.545991 2.556918 3.457158 5.397545 1.395498 5.096780 3.881210 3.486392 2.405815 0.000000 6.260892 5.052675 4.859925 2.399564 3.820684 4.368167 4.941171 2.409251 4.400184 4.625825 6.208516 1.390024 2.716617 5.267916 4.266414 0.000000 2.733580 4.863107 5.962704 6.210085 5.545244 4.491327 3.799204 5.336558 6.852272 2.431366 6.879491 5.173324 5.858653 1.391842 2.791937 5.553055 0.000000 2.733206 4.186311 5.282087 4.475154 5.136244 4.724938 3.834964 4.477143 6.594894 2.427522 6.490728 4.574276 4.416166 2.785994 1.395209 4.608034 2.425970 0.000000 6.396017 5.108860 4.963691 1.339846 4.283152 5.062107 5.335875 2.748240 4.995174 4.970744 6.390235 2.392281 2.293266 5.824747 4.258193 1.391065 6.046122 4.544099 0.000000 1.770014 5.025634 6.147458 5.609836 5.827036 5.090139 4.298537 5.302033 7.219145 2.784429 7.247501 5.156841 5.514468 2.394866 2.398549 5.234899 1.391829 1.388856 5.452573 0.000000 7.656076 2.985615 2.799755 5.802894 2.172527 1.090088 2.176536 3.457238 2.651830 3.391632 2.896181 3.954669 4.611427 3.851824 4.512502 5.313314 5.178462 5.693255 6.067126 5.949286 0.000000 6.297989 3.241594 3.326617 4.878281 2.215997 1.087342 2.197157 2.689527 3.044552 2.624535 4.083662 2.674508 3.952662 2.935664 3.591990 3.915261 4.027497 4.534392 4.834659 4.692956 1.762044 0.000000 6.507995 2.080094 3.012651 5.950364 3.242991 2.177669 1.093232 4.158563 4.414751 2.137370 3.235469 4.886682 4.841959 2.714045 3.312335 6.003661 4.063444 4.488568 6.427816 4.767812 2.317555 2.845115 0.000000 9.476787 4.108238 2.752540 4.492186 2.174014 3.509230 4.529089 2.769539 1.092734 5.571327 3.134223 3.534091 3.420714 6.561649 5.911444 4.593251 7.658742 7.108298 4.959267 7.879210 3.669470 4.024553 5.210483 0.000000 9.448434 3.959088 2.816168 5.683237 2.184090 2.767691 3.968626 3.463185 1.090675 5.236759 2.644290 4.110713 4.472081 5.998909 5.976048 5.424281 7.245251 7.229396 6.056466 7.767920 2.409736 3.376324 4.349191 1.779792 0.000000 8.789890 4.433373 3.434934 4.820916 2.152734 2.862589 4.272765 2.681685 1.091329 5.138408 3.937469 2.798601 3.867692 5.814853 5.697661 4.020109 6.852871 6.756508 4.857071 7.253740 2.984880 2.947826 4.953604 1.768724 1.764679 0.000000 9.882647 3.300964 2.090102 5.796737 2.846990 3.666377 4.038514 4.097201 2.689337 5.445315 1.090192 5.276008 4.493486 6.512447 5.967009 6.450091 7.799992 7.349294 6.626378 8.143475 3.468114 4.659990 4.259348 2.637074 2.343489 3.762669 0.000000 9.238746 2.523101 2.074537 5.980185 3.399845 3.835549 3.498798 4.536430 3.947898 4.834270 1.089821 5.828943 4.699501 5.951785 5.299381 6.931284 7.212243 6.680742 6.949926 7.505174 3.767839 4.917476 3.494246 4.068221 3.720528 4.999532 1.763984 0.000000 8.979078 2.696458 2.162747 6.240815 2.752135 2.726120 2.911487 4.225118 3.069679 4.425556 1.096045 5.258788 4.903081 5.272691 5.279223 6.551538 6.638275 6.645349 6.926006 7.209397 2.255369 3.771784 2.780861 3.601351 2.536108 3.973288 1.783515 1.778817 0.000000 6.697351 4.489811 4.167757 3.872421 2.752998 2.879169 3.968663 2.160595 3.083728 4.055959 5.225146 1.083962 3.376594 4.488839 4.382586 2.145832 5.141491 5.051424 3.377955 5.379258 3.597608 2.224015 4.872994 3.710429 3.900155 2.466788 5.472354 6.137188 5.256602 0.000000 7.423728 2.804980 2.419395 2.061068 2.781067 3.962083 3.837647 2.146524 3.734686 4.208195 3.735941 3.368086 1.081215 5.545559 3.720799 3.797371 6.314491 4.779125 3.255874 5.972057 4.786251 4.479854 4.770483 3.506809 4.548375 4.342376 4.006659 4.010892 4.576530 4.285406 0.000000 4.874336 4.088685 5.023265 6.588292 4.590497 3.174878 2.686890 4.971050 5.713786 2.154807 5.581981 5.011236 5.831186 1.084923 3.391101 5.876232 2.140821 3.870901 6.583683 3.376574 3.498426 2.863707 2.572718 6.665850 5.824707 5.785662 6.494902 6.009465 5.069362 4.722474 6.172596 0.000000 4.873948 2.430806 3.421393 3.253431 3.651000 3.725406 2.778066 3.124859 5.147184 2.150021 4.689035 3.838422 2.786994 3.389371 1.080761 4.181292 3.872664 2.140808 3.893273 3.375126 4.704446 3.981585 3.616477 5.479242 5.787653 5.577041 5.488181 4.805688 5.087925 4.540858 2.823285 4.290092 0.000000 6.314996 6.004625 5.848544 3.369092 4.701511 5.067564 5.722614 3.399688 5.151076 5.284799 7.155061 2.158519 3.799397 5.695301 4.977919 1.083342 5.807115 5.101969 2.151304 5.510701 5.957531 4.428013 6.744208 5.401655 6.135510 4.586266 7.385385 7.922333 7.411074 2.487473 4.879752 6.258229 5.047753 0.000000 2.872418 5.831248 6.901218 7.194018 6.405327 5.228864 4.659248 6.253265 7.622227 3.413484 7.735188 5.959583 6.865012 2.155713 3.874546 6.320238 1.082614 3.405690 6.921131 2.154945 5.792140 4.661510 4.782713 8.490329 7.952419 7.537965 8.652053 8.094399 7.387674 5.784478 7.360233 2.471999 4.955263 6.434336 0.000000 2.872954 4.810972 5.835600 4.346569 5.768207 5.580693 4.710278 4.913640 7.207266 3.408284 7.114143 5.015249 4.566526 3.868695 2.156028 4.786798 3.406207 1.082704 4.438627 2.152286 6.591864 5.422824 5.414146 7.593409 7.925472 7.380624 7.921101 7.240624 7.398148 5.640451 4.897040 4.953596 2.469624 5.267953 4.298624 0.000000 6.551749 6.089161 6.002873 2.067440 5.367793 6.114328 6.324626 3.833061 6.044945 5.817585 7.436076 3.383231 3.263679 6.593526 4.964998 2.154758 6.628723 4.997806 1.085159 5.875287 7.129895 5.830520 7.410120 5.953540 7.115762 5.859365 7.660030 7.951796 7.997083 4.285525 4.122020 7.410825 4.617409 2.487264 7.457653 4.690679 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029536 0.2208323 0.1786432 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= 1.30D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.45D-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 -1265.09194450566 -1265.09194451 1 1.260453453731e+03 -6.334240412192e+03 2.124472039523e+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 4.6529 266.47 0.0034 0.000 72 77 -0.13393 73 77 -0.17601 75 77 -0.17137 76 77 0.64511 -1264.92095477 2 Singlet-A 4.9478 250.58 0.0175 0.000 72 77 0.10406 73 77 0.15568 75 77 0.46718 75 79 0.14382 76 77 0.20449 76 78 0.36953 3 Singlet-A 4.9786 249.03 0.0157 0.000 73 77 -0.13111 75 77 -0.32379 76 77 -0.12507 76 78 0.51158 76 79 -0.14949 76 80 -0.18715 4 Singlet-A 5.0567 245.19 0.0103 0.000 72 77 -0.18629 72 78 0.17834 73 77 -0.24928 73 80 -0.12224 74 79 -0.10860 75 78 0.36942 75 79 0.25661 76 77 -0.11800 76 79 0.26534 76 80 0.10532 5 Singlet-A 5.0946 243.36 0.0125 0.000 72 77 0.30790 73 77 0.40449 75 77 -0.35299 75 78 0.14565 76 79 0.19728 76 80 0.10088 6 Singlet-A 5.1839 239.17 0.0002 0.000 72 80 -0.11289 73 78 0.16031 75 78 -0.20823 75 79 -0.24604 76 78 0.27022 76 79 0.28296 76 80 0.40756 7 Singlet-A 5.2419 236.53 0.0126 0.000 75 78 -0.16584 75 80 0.11489 76 79 0.52427 76 80 -0.38477 8 Singlet-A 5.3470 231.87 0.0461 0.000 71 80 0.12793 73 78 -0.10112 74 77 0.42355 75 78 -0.22991 75 79 0.34433 75 80 0.16695 76 80 0.20054 9 Singlet-A 5.4158 228.93 0.0561 0.000 71 80 0.13345 72 77 -0.11301 72 80 -0.10041 73 78 0.15690 74 77 0.43903 75 78 0.32839 75 79 -0.26534 76 80 -0.16051 10 Singlet-A 5.4727 226.55 0.0396 0.000 72 78 -0.25854 72 79 0.10389 72 80 0.25384 73 78 -0.19491 73 79 0.20293 73 80 0.35422 75 78 0.20470 75 79 -0.20133 76 80 0.21244 PT28964.300S Fri Nov 26 11:28:38 2021 GINC-BELVIS18 PAULAPLA 26-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0919445 RMSD=2.473e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8963862047 -1.064309794 -0.102165003 0 1.7707838157 -1.1855419669 -1.1678461761 0 2.9014998666 -0.3557714727 -0.7891270917 0 0.4121516085 2.909659445 -1.2843938774 0 2.4630144648 0.2214249552 0.5100941909 0 1.7758173903 -0.9807558436 1.2024414667 0 1.1330929973 -1.7369345084 0.0244664157 0 1.4590342245 1.3521287839 0.2456068353 0 3.6395734734 0.7771849177 1.3196508293 0 -0.3707803356 -1.5749197724 -0.0711711349 0 4.0817941631 -1.2264831166 -0.7246813937 0 0.7013486911 1.8836168383 1.2923501676 0 1.2711104301 1.9126076015 -1.0186287156 0 -1.1730166033 -2.2603474422 0.8484365886 0 -0.9841820189 -0.7460634684 -1.0114636655 0 -0.1970832081 2.9129596673 1.0365385586 0 -2.5567474787 -2.1103038495 0.8488583599 0 -2.3700877631 -0.5862086893 -1.0293388722 0 -0.3109050705 3.3916988615 -0.2645824157 0 -3.1380959623 -1.2675327619 -0.093987945 0 2.5275252807 -1.6015274987 1.6901596401 0 1.0452356604 -0.68543471 1.9516733702 0 1.3726574483 -2.8021987432 0.079032277 0 4.176201541 1.538476506 0.7482201657 0 4.3357365542 -0.0106989105 1.6097670937 0 3.2585268556 1.2415067622 2.2308079089 0 4.9646663629 -0.6064678418 -0.5677189872 0 4.180937133 -1.715425877 -1.6936060842 0 4.0331083401 -1.9930555644 0.0571821898 0 0.806093773 1.4980769522 2.3000017792 0 1.8326449003 1.5318688517 -1.8604971924 0 -0.7130517066 -2.9151993846 1.5810070455 0 -0.383569875 -0.212683414 -1.7345229039 0 -0.8009872432 3.3374780175 1.8294535529 0 -3.1695698933 -2.6393061611 1.5676484533 0 -2.8376811338 0.06258647 -1.7591808681 0 -1.0055848173 4.1922003575 -0.4973623349 Gaussian 16 26-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF10/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1684.2607461085 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 -0.0440545222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752890 0.000000 7.860087 1.452744 0.000000 6.735775 4.316265 4.135841 0.000000 7.495916 2.296568 1.487750 3.827902 0.000000 6.799065 2.379123 2.371521 4.814485 1.548168 0.000000 6.068202 1.460237 2.386799 4.880954 2.416547 1.540301 0.000000 6.808193 2.921440 2.463393 2.421315 1.535064 2.541306 3.114073 0.000000 8.847331 3.678629 2.505052 4.663126 1.532495 2.564699 3.778987 2.497775 0.000000 4.554426 2.437336 3.565053 4.711299 3.405160 2.565736 1.515596 3.466437 4.852805 0.000000 9.001197 2.353474 1.468124 5.557628 2.498311 3.015247 3.084902 3.803889 2.896470 4.513746 0.000000 6.478393 4.076272 3.766706 2.788549 2.545245 3.060588 3.860353 1.397225 3.139761 3.869125 5.016827 0.000000 6.909411 3.141730 2.802924 1.342592 2.572494 3.682314 3.798191 1.395616 3.516583 3.969424 4.223771 2.380355 0.000000 4.024628 3.726468 4.786513 5.812976 4.415245 3.233929 2.504202 4.510109 5.710488 1.399669 5.581811 4.569764 5.183941 0.000000 4.029075 2.794179 3.911558 3.922824 3.890287 3.545991 2.556918 3.457158 5.397545 1.395498 5.096780 3.881210 3.486392 2.405815 0.000000 6.260892 5.052675 4.859925 2.399564 3.820684 4.368167 4.941171 2.409251 4.400184 4.625825 6.208516 1.390024 2.716617 5.267916 4.266414 0.000000 2.733580 4.863107 5.962704 6.210085 5.545244 4.491327 3.799204 5.336558 6.852272 2.431366 6.879491 5.173324 5.858653 1.391842 2.791937 5.553055 0.000000 2.733206 4.186311 5.282087 4.475154 5.136244 4.724938 3.834964 4.477143 6.594894 2.427522 6.490728 4.574276 4.416166 2.785994 1.395209 4.608034 2.425970 0.000000 6.396017 5.108860 4.963691 1.339846 4.283152 5.062107 5.335875 2.748240 4.995174 4.970744 6.390235 2.392281 2.293266 5.824747 4.258193 1.391065 6.046122 4.544099 0.000000 1.770014 5.025634 6.147458 5.609836 5.827036 5.090139 4.298537 5.302033 7.219145 2.784429 7.247501 5.156841 5.514468 2.394866 2.398549 5.234899 1.391829 1.388856 5.452573 0.000000 7.656076 2.985615 2.799755 5.802894 2.172527 1.090088 2.176536 3.457238 2.651830 3.391632 2.896181 3.954669 4.611427 3.851824 4.512502 5.313314 5.178462 5.693255 6.067126 5.949286 0.000000 6.297989 3.241594 3.326617 4.878281 2.215997 1.087342 2.197157 2.689527 3.044552 2.624535 4.083662 2.674508 3.952662 2.935664 3.591990 3.915261 4.027497 4.534392 4.834659 4.692956 1.762044 0.000000 6.507995 2.080094 3.012651 5.950364 3.242991 2.177669 1.093232 4.158563 4.414751 2.137370 3.235469 4.886682 4.841959 2.714045 3.312335 6.003661 4.063444 4.488568 6.427816 4.767812 2.317555 2.845115 0.000000 9.476787 4.108238 2.752540 4.492186 2.174014 3.509230 4.529089 2.769539 1.092734 5.571327 3.134223 3.534091 3.420714 6.561649 5.911444 4.593251 7.658742 7.108298 4.959267 7.879210 3.669470 4.024553 5.210483 0.000000 9.448434 3.959088 2.816168 5.683237 2.184090 2.767691 3.968626 3.463185 1.090675 5.236759 2.644290 4.110713 4.472081 5.998909 5.976048 5.424281 7.245251 7.229396 6.056466 7.767920 2.409736 3.376324 4.349191 1.779792 0.000000 8.789890 4.433373 3.434934 4.820916 2.152734 2.862589 4.272765 2.681685 1.091329 5.138408 3.937469 2.798601 3.867692 5.814853 5.697661 4.020109 6.852871 6.756508 4.857071 7.253740 2.984880 2.947826 4.953604 1.768724 1.764679 0.000000 9.882647 3.300964 2.090102 5.796737 2.846990 3.666377 4.038514 4.097201 2.689337 5.445315 1.090192 5.276008 4.493486 6.512447 5.967009 6.450091 7.799992 7.349294 6.626378 8.143475 3.468114 4.659990 4.259348 2.637074 2.343489 3.762669 0.000000 9.238746 2.523101 2.074537 5.980185 3.399845 3.835549 3.498798 4.536430 3.947898 4.834270 1.089821 5.828943 4.699501 5.951785 5.299381 6.931284 7.212243 6.680742 6.949926 7.505174 3.767839 4.917476 3.494246 4.068221 3.720528 4.999532 1.763984 0.000000 8.979078 2.696458 2.162747 6.240815 2.752135 2.726120 2.911487 4.225118 3.069679 4.425556 1.096045 5.258788 4.903081 5.272691 5.279223 6.551538 6.638275 6.645349 6.926006 7.209397 2.255369 3.771784 2.780861 3.601351 2.536108 3.973288 1.783515 1.778817 0.000000 6.697351 4.489811 4.167757 3.872421 2.752998 2.879169 3.968663 2.160595 3.083728 4.055959 5.225146 1.083962 3.376594 4.488839 4.382586 2.145832 5.141491 5.051424 3.377955 5.379258 3.597608 2.224015 4.872994 3.710429 3.900155 2.466788 5.472354 6.137188 5.256602 0.000000 7.423728 2.804980 2.419395 2.061068 2.781067 3.962083 3.837647 2.146524 3.734686 4.208195 3.735941 3.368086 1.081215 5.545559 3.720799 3.797371 6.314491 4.779125 3.255874 5.972057 4.786251 4.479854 4.770483 3.506809 4.548375 4.342376 4.006659 4.010892 4.576530 4.285406 0.000000 4.874336 4.088685 5.023265 6.588292 4.590497 3.174878 2.686890 4.971050 5.713786 2.154807 5.581981 5.011236 5.831186 1.084923 3.391101 5.876232 2.140821 3.870901 6.583683 3.376574 3.498426 2.863707 2.572718 6.665850 5.824707 5.785662 6.494902 6.009465 5.069362 4.722474 6.172596 0.000000 4.873948 2.430806 3.421393 3.253431 3.651000 3.725406 2.778066 3.124859 5.147184 2.150021 4.689035 3.838422 2.786994 3.389371 1.080761 4.181292 3.872664 2.140808 3.893273 3.375126 4.704446 3.981585 3.616477 5.479242 5.787653 5.577041 5.488181 4.805688 5.087925 4.540858 2.823285 4.290092 0.000000 6.314996 6.004625 5.848544 3.369092 4.701511 5.067564 5.722614 3.399688 5.151076 5.284799 7.155061 2.158519 3.799397 5.695301 4.977919 1.083342 5.807115 5.101969 2.151304 5.510701 5.957531 4.428013 6.744208 5.401655 6.135510 4.586266 7.385385 7.922333 7.411074 2.487473 4.879752 6.258229 5.047753 0.000000 2.872418 5.831248 6.901218 7.194018 6.405327 5.228864 4.659248 6.253265 7.622227 3.413484 7.735188 5.959583 6.865012 2.155713 3.874546 6.320238 1.082614 3.405690 6.921131 2.154945 5.792140 4.661510 4.782713 8.490329 7.952419 7.537965 8.652053 8.094399 7.387674 5.784478 7.360233 2.471999 4.955263 6.434336 0.000000 2.872954 4.810972 5.835600 4.346569 5.768207 5.580693 4.710278 4.913640 7.207266 3.408284 7.114143 5.015249 4.566526 3.868695 2.156028 4.786798 3.406207 1.082704 4.438627 2.152286 6.591864 5.422824 5.414146 7.593409 7.925472 7.380624 7.921101 7.240624 7.398148 5.640451 4.897040 4.953596 2.469624 5.267953 4.298624 0.000000 6.551749 6.089161 6.002873 2.067440 5.367793 6.114328 6.324626 3.833061 6.044945 5.817585 7.436076 3.383231 3.263679 6.593526 4.964998 2.154758 6.628723 4.997806 1.085159 5.875287 7.129895 5.830520 7.410120 5.953540 7.115762 5.859365 7.660030 7.951796 7.997083 4.285525 4.122020 7.410825 4.617409 2.487264 7.457653 4.690679 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029536 0.2208323 0.1786432 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= 1.13D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 8.12D-07 NBFU= 938 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09663067342 -1265.14982821892 -0.053197545507 -1265.14980225478 0.000025964145 -1265.15011551353 -0.000313258753 -1265.15013829675 -0.000022783220 -1265.15014170068 -0.000003403927 -1265.15014193481 -0.000000234129 -1265.15014195305 -0.000000018246 -1265.15014195397 -0.000000000918 -1265.15014195410 -0.000000000129 -1265.15014195413 -0.000000000025 -1265.15014195 11 1.260193448150e+03 -6.334297495234e+03 2.124730930698e+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. PT29630.800S Fri Nov 26 11:59:41 2021 GINC-BELVIS18 PAULAPLA 26-Nov-2021 0 Single Point pyrisoxazole_RS CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.150142 RMSD=9.337e-09 Dipole=1.822157,-1.0079092,2.8300639 Quadrupole=0.0741779,-0.3922102,0.3180323,-7.0447745,4.5117702,2.1922273 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8963862047 -1.064309794 -0.102165003 0 1.7707838157 -1.1855419669 -1.1678461761 0 2.9014998666 -0.3557714727 -0.7891270917 0 0.4121516085 2.909659445 -1.2843938774 0 2.4630144648 0.2214249552 0.5100941909 0 1.7758173903 -0.9807558436 1.2024414667 0 1.1330929973 -1.7369345084 0.0244664157 0 1.4590342245 1.3521287839 0.2456068353 0 3.6395734734 0.7771849177 1.3196508293 0 -0.3707803356 -1.5749197724 -0.0711711349 0 4.0817941631 -1.2264831166 -0.7246813937 0 0.7013486911 1.8836168383 1.2923501676 0 1.2711104301 1.9126076015 -1.0186287156 0 -1.1730166033 -2.2603474422 0.8484365886 0 -0.9841820189 -0.7460634684 -1.0114636655 0 -0.1970832081 2.9129596673 1.0365385586 0 -2.5567474787 -2.1103038495 0.8488583599 0 -2.3700877631 -0.5862086893 -1.0293388722 0 -0.3109050705 3.3916988615 -0.2645824157 0 -3.1380959623 -1.2675327619 -0.093987945 0 2.5275252807 -1.6015274987 1.6901596401 0 1.0452356604 -0.68543471 1.9516733702 0 1.3726574483 -2.8021987432 0.079032277 0 4.176201541 1.538476506 0.7482201657 0 4.3357365542 -0.0106989105 1.6097670937 0 3.2585268556 1.2415067622 2.2308079089 0 4.9646663629 -0.6064678418 -0.5677189872 0 4.180937133 -1.715425877 -1.6936060842 0 4.0331083401 -1.9930555644 0.0571821898 0 0.806093773 1.4980769522 2.3000017792 0 1.8326449003 1.5318688517 -1.8604971924 0 -0.7130517066 -2.9151993846 1.5810070455 0 -0.383569875 -0.212683414 -1.7345229039 0 -0.8009872432 3.3374780175 1.8294535529 0 -3.1695698933 -2.6393061611 1.5676484533 0 -2.8376811338 0.06258647 -1.7591808681 0 -1.0055848173 4.1922003575 -0.4973623349