Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF1 octanol EM64L-G16RevC.01 23-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860930/Gau-9682.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860930/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RR CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7337 1.4078 1.4307 1.4644 1.4526 1.3256 1.3276 1.5397 1.5238 1.5247 1.5319 1.0921 1.0883 1.5105 1.0952 1.389 1.393 1.0901 1.0897 1.0909 1.3902 1.3932 1.0888 1.0964 1.089 1.3866 1.0811 1.0859 1.3881 1.0812 1.3856 1.0835 1.3843 1.0818 1.3842 1.0817 1.3861 1.0816 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 109.8905 102.9473 109.904 115.8773 117.8613 102.5412 108.5986 112.4993 111.5647 112.7194 108.7809 102.2199 110.01 113.6239 111.5285 112.3806 107.1242 105.022 112.4171 106.0963 114.3128 110.3554 108.3254 122.9283 120.1877 116.7958 112.2047 109.8511 111.3641 107.0711 108.6785 107.4688 122.0785 119.4989 118.4059 108.4536 115.6638 108.7627 108.3758 106.8934 108.3542 119.3309 120.4541 120.2122 124.4376 115.3524 120.2075 121.0016 120.512 118.4854 121.3115 120.2477 118.4401 118.8011 120.8842 120.3137 119.3964 119.9393 120.6644 119.0918 120.1456 120.7623 122.7699 116.6872 120.5426 119.6521 119.5686 120.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -36.8917 87.1311 15.8636 -109.0148 132.754 41.6571 -76.5162 163.0158 -78.3281 163.4986 43.0306 55.1353 -66.8057 171.0412 171.2699 49.3288 -72.8242 0.475 179.9042 -0.3958 179.8199 -31.5807 87.0043 -152.9092 84.4746 -156.9404 -36.854 -152.7885 -34.2035 85.8829 -15.1631 168.3613 -127.4561 56.0683 107.5815 -68.894 -63.3573 177.6648 58.7228 51.9979 -66.9799 174.0781 176.2797 57.3019 -61.6401 10.4047 134.0815 -103.5332 -107.0992 16.5776 138.9629 132.5861 -103.7371 18.6481 -12.0436 169.4721 -131.6498 49.8659 104.865 -73.6193 -177.0427 2.3524 -0.4556 178.9396 176.6363 -2.7668 -0.0498 -179.4529 -179.8016 0.5768 -1.3014 179.077 179.7003 -0.6064 1.1604 -179.1463 0.5291 -179.8218 -178.8676 0.7816 0.5355 -179.4182 -179.8354 0.2109 -0.2504 179.5456 -179.9491 -0.1531 -0.0979 179.6784 -179.7491 0.0272 -179.5784 0.4103 0.375 -179.6363 179.4387 -0.55 -0.3561 179.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1629.7006441192 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= 1.15D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.14D-07 NBFU= 548 Berny optimization. local minimum Step number 19 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00427 0.00536 0.00658 0.00953 0.01484 0.01613 0.01724 0.02087 0.02203 0.02246 0.02247 0.02255 0.02271 0.02276 0.02277 0.02283 0.02285 0.02295 0.02316 0.02431 0.02566 0.02700 0.03376 0.03860 0.04457 0.05233 0.05490 0.05575 0.05789 0.05996 0.06590 0.06952 0.07397 0.07972 0.08425 0.08645 0.09394 0.11519 0.14344 0.15113 0.15437 0.15610 0.15950 0.16000 0.16004 0.16014 0.16018 0.16040 0.16075 0.16121 0.16196 0.16276 0.16476 0.19230 0.20540 0.21662 0.21938 0.22041 0.22163 0.22790 0.23264 0.23638 0.24249 0.24994 0.25973 0.26685 0.27254 0.29165 0.29962 0.30836 0.32324 0.33002 0.34204 0.34240 0.34630 0.34748 0.34840 0.34907 0.34977 0.35003 0.35246 0.35389 0.35534 0.35610 0.35776 0.35794 0.35811 0.35933 0.36113 0.37758 0.38533 0.40636 0.43265 0.43656 0.43820 0.45815 0.46477 0.47403 0.47858 0.48288 0.48566 0.51999 0.57884 0.59341 -1.00238003e-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 3.34307 2.75583 2.75741 2.80828 2.76660 2.52834 2.53338 2.91984 2.90268 2.89613 2.89137 2.06339 2.05749 2.85257 2.06845 2.63471 2.64544 2.06168 2.06211 2.06549 2.64031 2.64248 2.06052 2.07313 2.06197 2.63236 2.04457 2.05244 2.63325 2.04472 2.63274 2.05073 2.62728 2.04843 2.62802 2.04663 2.62802 2.04654 2.05206 1.92964 1.81153 1.87447 2.02598 2.05126 1.78749 1.89664 1.95383 1.93039 1.97656 1.91471 1.77480 1.91897 1.98441 1.93631 1.95468 1.89320 1.82611 1.94830 1.86111 2.00505 1.91284 1.90423 2.14506 2.09557 2.04253 1.94856 1.91178 1.93151 1.88120 1.90438 1.88463 2.12854 2.08021 2.07383 1.87500 1.99836 1.89355 1.90161 1.88176 1.91008 2.08296 2.08981 2.11041 2.17049 2.01632 2.09638 2.10964 2.09226 2.08119 2.11373 2.09121 2.07824 2.07495 2.11003 2.09820 2.07682 2.10354 2.10282 2.07248 2.10584 2.10484 2.14417 2.03239 2.10663 2.08158 2.08184 2.11974 -0.37525 1.77949 -0.07407 -2.25291 1.95207 0.66009 -1.38276 2.78296 -1.39206 2.84828 0.73082 0.94774 -1.16660 2.97767 2.96476 0.85041 -1.28851 0.00402 -3.13850 0.00010 3.14001 -0.69882 1.35378 -2.80303 1.31972 -2.91087 -0.78450 -2.80606 -0.75345 1.37292 -0.15133 2.99882 -2.10056 1.04958 1.98995 -1.14309 -1.12364 3.07723 1.00127 0.88654 -1.19577 3.01145 3.05254 0.97022 -1.10575 0.47203 2.61443 -1.51790 -1.56802 0.57437 2.72524 2.59696 -1.54383 0.60704 0.57323 -2.60615 -1.50207 1.60173 2.62566 -0.55372 -3.13000 0.01553 0.00328 -3.13438 3.12781 -0.01282 -0.00572 3.13684 3.09372 -0.06213 -0.01022 3.11712 -3.08781 0.05189 0.01719 -3.12630 0.00036 -3.13866 3.13797 -0.00105 -0.00243 3.13525 -3.12985 0.00783 -0.01124 3.13843 3.13222 -0.00128 -0.00221 3.14113 3.13683 -0.00302 -3.14036 0.00861 0.00515 -3.12907 -3.13608 -0.00187 -0.00257 3.13165 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00004 0.00000 0.00001 -0.00000 0.00003 0.00005 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00029 -0.00037 -0.00025 -0.00033 -0.00025 -0.00033 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00011 -0.00005 -0.00010 0.00001 -0.00007 -0.00012 -0.00002 -0.00006 -0.00011 -0.00001 -0.00017 -0.00016 -0.00012 -0.00011 -0.00021 -0.00020 -0.00004 -0.00008 0.00003 -0.00000 0.00001 -0.00000 -0.00006 -0.00008 -0.00000 -0.00005 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00000 0.00005 0.00004 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00005 0.00004 -0.00003 0.00006 0.00000 0.00002 0.00004 0.00005 0.00001 -0.00001 -0.00001 -0.00003 3.34306 2.75574 2.75749 2.80827 2.76660 2.52834 2.53337 2.91984 2.90269 2.89614 2.89135 2.06340 2.05749 2.85255 2.06845 2.63472 2.64544 2.06167 2.06211 2.06549 2.64031 2.64248 2.06052 2.07313 2.06196 2.63235 2.04457 2.05244 2.63325 2.04472 2.63274 2.05073 2.62728 2.04842 2.62801 2.04663 2.62802 2.04654 2.05206 1.92963 1.81157 1.87444 2.02600 2.05126 1.78746 1.89665 1.95384 1.93036 1.97657 1.91473 1.77483 1.91899 1.98437 1.93628 1.95469 1.89320 1.82608 1.94828 1.86106 2.00506 1.91288 1.90428 2.14507 2.09556 2.04252 1.94855 1.91182 1.93152 1.88118 1.90437 1.88462 2.12856 2.08019 2.07383 1.87499 1.99835 1.89355 1.90161 1.88176 1.91009 2.08296 2.08982 2.11039 2.17049 2.01631 2.09638 2.10965 2.09226 2.08119 2.11372 2.09121 2.07825 2.07495 2.11004 2.09819 2.07681 2.10354 2.10282 2.07248 2.10583 2.10484 2.14416 2.03240 2.10662 2.08158 2.08184 2.11974 -0.37531 1.77946 -0.07400 -2.25281 1.95214 0.66011 -1.38270 2.78297 -1.39204 2.84834 0.73083 0.94771 -1.16663 2.97763 2.96476 0.85042 -1.28851 0.00406 -3.13845 0.00012 3.13995 -0.69880 1.35379 -2.80303 1.31972 -2.91087 -0.78451 -2.80603 -0.75344 1.37292 -0.15161 2.99845 -2.10081 1.04926 1.98970 -1.14342 -1.12370 3.07718 1.00120 0.88645 -1.19585 3.01135 3.05243 0.97013 -1.10586 0.47198 2.61433 -1.51789 -1.56810 0.57425 2.72522 2.59690 -1.54394 0.60702 0.57306 -2.60631 -1.50219 1.60162 2.62545 -0.55392 -3.13004 0.01544 0.00332 -3.13438 3.12782 -0.01282 -0.00578 3.13676 3.09372 -0.06218 -0.01023 3.11706 -3.08780 0.05191 0.01721 -3.12627 0.00037 -3.13866 3.13802 -0.00101 -0.00244 3.13521 -3.12981 0.00783 -0.01126 3.13844 3.13220 -0.00128 -0.00225 3.14117 3.13680 -0.00296 -3.14035 0.00864 0.00519 -3.12901 -3.13607 -0.00187 -0.00258 3.13162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.000841 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.460565e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7691 1.4583 1.4592 1.4861 1.464 1.3379 1.3406 1.5451 1.536 1.5326 1.53 1.0919 1.0888 1.5095 1.0946 1.3942 1.3999 1.091 1.0912 1.093 1.3972 1.3983 1.0904 1.0971 1.0911 1.393 1.0819 1.0861 1.3935 1.082 1.3932 1.0852 1.3903 1.084 1.3907 1.083 1.3907 1.083 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.56 103.7933 107.3991 116.0802 117.5284 102.4154 108.6694 111.946 110.603 113.2487 109.7045 101.6884 109.9489 113.6982 110.9422 111.9947 108.4725 104.6284 111.6293 106.6339 114.8811 109.5977 109.1041 122.9027 120.0671 117.0286 111.6441 109.5371 110.6675 107.7849 109.1127 107.9816 121.9562 119.1872 118.822 107.4294 114.4975 108.4926 108.954 107.8171 109.4396 119.3447 119.7374 120.9175 124.3599 115.5265 120.1136 120.8737 119.8779 119.2435 121.1077 119.8177 119.0745 118.8859 120.8961 120.2179 118.9928 120.5239 120.4829 118.7443 120.6558 120.5983 122.8519 116.4473 120.7008 119.2658 119.2805 121.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -21.5001 101.9575 -4.244 -129.0824 111.8451 37.8202 -79.2263 159.4518 -79.7589 163.1945 41.8726 54.3017 -66.8412 170.6077 169.8681 48.7252 -73.8259 0.2305 -179.8227 0.0055 179.9095 -40.0395 77.5661 -160.6019 75.6141 -166.7803 -44.9483 -160.7752 -43.1696 78.6624 -8.6704 171.8196 -120.3533 60.1368 114.0158 -65.4941 -64.3797 176.3125 57.3683 50.7952 -68.5126 172.5431 174.8974 55.5896 -63.3547 27.0454 149.7956 -86.969 -89.8411 32.9091 156.1445 148.795 -88.4549 34.7805 32.8438 -149.3214 -86.0622 91.7726 150.4392 -31.726 -179.3357 0.8896 0.1882 -179.5866 179.2102 -0.7343 -0.3279 179.7276 177.2571 -3.5599 -0.5854 178.5976 -176.9185 2.9732 0.9847 -179.1236 0.0204 -179.8321 179.7924 -0.06 -0.1389 179.6368 -179.3271 0.4486 -0.6443 179.819 179.4632 -0.0735 -0.1265 179.9734 179.727 -0.1731 -179.9291 0.4936 0.295 -179.2823 -179.6842 -0.107 -0.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0418522807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725863 0.000000 7.458856 1.407816 0.000000 10.885340 5.027054 4.827181 0.000000 7.924811 2.247297 1.464430 3.777148 0.000000 6.790339 2.351542 2.344001 4.326478 1.539672 0.000000 6.027434 1.430671 2.323633 4.980923 2.390792 1.531928 0.000000 9.068389 2.859791 2.426954 2.405422 1.523844 2.533260 3.117262 0.000000 8.660845 3.626101 2.485562 4.306246 1.524671 2.551177 3.739101 2.478453 0.000000 4.517302 2.444677 3.329445 6.445185 3.631808 2.556098 1.510455 4.589809 4.738544 0.000000 6.885667 2.341882 1.452601 6.147289 2.472135 3.015026 3.033022 3.754053 2.862379 3.442034 0.000000 9.743629 3.097726 2.775295 2.772664 2.559808 3.678725 3.815071 1.389012 3.482988 5.274126 4.162293 0.000000 9.747306 4.024306 3.727327 1.325625 2.529247 3.059475 3.891067 1.392952 3.107031 5.329053 4.969677 2.369422 0.000000 3.990313 2.810299 3.720087 7.485616 4.468120 3.716664 2.538578 5.458975 5.533158 1.390174 3.513875 5.896891 6.396875 0.000000 3.986271 3.727186 4.461761 6.981959 4.426432 3.038106 2.508967 5.395264 5.336389 1.393206 4.488405 6.284070 5.861256 2.390885 0.000000 10.917088 4.336612 4.158426 2.380834 3.817778 4.807528 4.940413 2.395577 4.611345 6.425496 5.547066 1.386566 2.696425 7.090138 7.368419 0.000000 2.701163 4.193977 5.015539 8.794642 5.731925 4.861278 3.814692 6.800257 6.664561 2.418139 4.571442 7.282181 7.684536 1.388138 2.768283 8.475825 0.000000 2.701631 4.861064 5.592445 8.365609 5.699639 4.361339 3.795368 6.748309 6.501783 2.422255 5.363957 7.600515 7.240581 2.774991 1.385591 8.710288 2.408563 0.000000 11.406963 5.132610 4.977232 1.327615 4.254651 5.028730 5.399778 2.733919 4.907054 6.903361 6.369381 2.385019 2.272615 7.771537 7.637609 1.384306 9.131648 9.015565 0.000000 1.733695 5.035025 5.809268 9.172161 6.242837 5.110433 4.293816 7.345227 7.076883 2.783665 5.384814 8.022587 8.039312 2.393597 2.389328 9.189993 1.384218 1.386137 9.676417 0.000000 6.307239 3.012169 2.814644 5.230887 2.171205 1.092134 2.183454 3.443225 2.627726 2.602336 2.955059 4.609729 3.926515 3.697934 2.795949 5.792341 4.634556 3.948858 6.007181 4.725006 0.000000 7.282560 3.189523 3.291968 3.852714 2.213140 1.088315 2.191083 2.678048 3.057478 3.187626 4.085474 3.937903 2.676892 4.491371 3.337850 4.831856 5.569336 4.682062 4.755485 5.636145 1.754175 0.000000 6.449424 2.028568 3.106398 4.670236 3.008979 2.171043 1.095190 3.241093 4.447313 2.126298 4.039598 3.822828 3.781798 3.133821 2.880272 4.711325 4.343035 4.161918 5.048144 4.745328 3.002189 2.350548 0.000000 8.107997 3.923787 2.803492 5.334984 2.183817 2.770907 3.929867 3.449245 1.090068 4.607116 2.622469 4.440472 4.089684 5.311827 5.091066 5.642217 6.288493 6.103396 5.976100 6.626619 2.407284 3.413138 4.804072 0.000000 9.197949 4.386207 3.417573 3.920586 2.154179 2.850611 4.250199 2.687756 1.089717 5.288695 3.904397 3.858803 2.787721 6.256466 5.680513 4.764885 7.362731 6.876998 4.748722 7.622952 2.932425 2.969919 4.801851 1.753039 0.000000 9.475856 4.067742 2.756469 4.492633 2.174070 3.500492 4.497019 2.746301 1.090920 5.549337 3.106414 3.379510 3.484214 6.189468 6.286726 4.434762 7.353879 7.437220 4.869757 7.899562 3.657952 4.031367 5.179378 1.772016 1.758211 0.000000 6.687529 2.537430 2.072899 6.896189 3.380694 3.839749 3.454532 4.494778 3.916445 3.629595 1.088835 4.647716 5.790861 3.280437 4.806611 5.998884 4.250301 5.524218 6.967491 5.276657 3.832647 4.918470 4.395443 3.695131 4.969548 4.043680 0.000000 6.084833 2.736911 2.166005 6.525487 2.757314 2.774111 2.913357 4.218897 3.038496 2.958058 1.096379 4.886528 5.259983 3.137574 3.763202 6.264586 4.020571 4.531798 6.933111 4.626976 2.354736 3.829401 4.004225 2.498605 3.944685 3.566836 1.772084 0.000000 7.755525 3.274205 2.076938 6.354565 2.821421 3.672324 3.989677 4.031975 2.661619 4.478718 1.089025 4.399626 5.209963 4.572819 5.430037 5.742354 5.554237 6.285581 6.561208 6.325900 3.531466 4.673401 4.970439 2.339171 3.733269 2.600879 1.749482 1.771996 0.000000 9.502134 2.785791 2.418890 3.853627 2.787375 3.974672 3.856699 2.149513 3.717652 5.180469 3.686375 1.081114 3.363117 5.555813 6.347604 2.144764 6.926984 7.580740 3.370103 7.818418 4.813315 4.478697 4.016950 4.529800 4.346018 3.485974 3.966720 4.567752 3.919849 0.000000 9.498122 4.430411 4.123346 2.041849 2.732448 2.864867 3.982630 2.154419 3.055845 5.271138 5.182727 3.365490 1.085883 6.469404 5.558069 3.781455 7.662428 6.903865 3.233751 7.838753 3.545056 2.222828 3.937299 3.884621 2.455312 3.669251 6.101953 5.257648 5.422337 4.281468 0.000000 4.828949 2.461389 3.372806 7.424957 4.412853 4.017333 2.763357 5.301134 5.522870 2.151235 3.199898 5.499403 6.397105 1.081193 3.379627 6.691128 2.127796 3.855974 7.535570 3.364925 4.155278 4.886497 3.346742 5.393854 6.359216 6.010990 2.703750 3.155091 4.240876 4.989337 6.639421 0.000000 4.828508 4.095276 4.712821 6.478633 4.330580 2.807459 2.709384 5.176131 5.157965 2.153101 4.918104 6.214745 5.391880 3.379624 1.083505 7.203777 3.851641 2.126922 7.279156 3.363986 2.594765 2.764301 2.904623 4.992366 5.295551 6.183444 5.423390 4.203707 5.772024 6.459248 4.935078 4.287283 0.000000 11.559479 4.924376 4.801629 3.349617 4.707051 5.739015 5.699565 3.384215 5.498006 7.135407 6.141425 2.152355 3.777575 7.653892 8.169076 1.081765 9.034292 9.476371 2.144339 9.850940 6.722307 5.836279 5.445783 6.501969 5.737871 5.195804 6.445812 6.958437 6.311191 2.485901 4.862022 7.133776 8.087663 0.000000 2.852429 4.811868 5.596730 9.623487 6.492810 5.778839 4.680981 7.552667 7.400479 3.394586 5.031927 7.899979 8.532708 2.143792 3.849983 9.097819 1.081714 3.390772 9.861711 2.147897 5.564575 6.551350 5.207619 7.000255 8.179687 7.992442 4.496956 4.592349 5.958785 7.421298 8.584856 2.443697 4.933353 9.565410 0.000000 2.854135 5.822508 6.496942 8.915697 6.441251 5.017840 4.652325 7.468478 7.137238 3.399378 6.271473 8.416175 7.810102 3.856614 2.143621 9.483151 3.391055 1.081641 9.668910 2.150592 4.525406 5.168990 4.936719 6.701484 7.387886 8.127792 6.510392 5.372866 7.135429 8.482322 7.349537 4.937609 2.444861 10.298118 4.288146 0.000000 12.378677 6.145823 6.039545 2.057013 5.337617 6.070236 6.403868 3.817876 5.940283 7.895614 7.436005 3.375655 3.241551 8.760332 8.601380 2.148850 10.115614 9.975464 1.084298 10.653596 7.053014 5.723716 5.963094 7.017307 5.715013 5.853685 8.004553 8.015422 7.609430 4.278424 4.094450 8.510851 8.208328 2.481327 10.838178 10.603615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9161530 0.1322440 0.1290557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.776636 0.000000 7.833967 1.458323 0.000000 10.547969 5.148619 4.872876 0.000000 8.122235 2.317008 1.486076 3.804798 0.000000 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2.185016 2.720084 3.020057 3.072428 4.118664 3.954508 2.747125 4.110075 3.493283 4.858888 5.194323 4.715296 4.804615 5.425398 1.769477 0.000000 6.502602 2.059524 3.041317 4.259738 2.841252 2.159309 1.094579 2.873458 4.314617 2.135010 4.132439 3.316691 3.450350 3.377250 2.629254 4.154180 4.534092 4.006096 4.535426 4.764297 3.042885 2.384374 0.000000 8.662969 3.948090 2.814498 5.369782 2.184595 2.774908 4.009794 3.472369 1.090995 4.904493 2.635216 4.512275 4.090640 5.104449 5.958007 5.725203 6.263611 6.979551 6.042807 7.093403 2.455558 3.336321 4.754673 0.000000 9.477391 4.453663 3.435608 3.945837 2.158258 2.879310 4.258765 2.702235 1.091223 5.419287 3.926641 3.926345 2.771901 6.021511 6.235591 4.844996 7.235554 7.413325 4.812192 7.836519 3.073309 2.927159 4.638998 1.763041 0.000000 9.934447 4.119482 2.746800 4.552023 2.173907 3.511739 4.516855 2.783137 1.093008 5.754255 3.080492 3.500794 3.493799 6.116723 6.840280 4.573154 7.419827 8.029886 4.979062 8.264064 3.702452 4.009192 4.996215 1.779278 1.766874 0.000000 7.508272 2.507484 2.070892 6.940077 3.401553 3.861932 3.632462 4.522229 3.933546 4.105901 1.090380 4.662518 5.827609 3.632737 5.503885 6.018288 4.777826 6.330669 6.999537 6.008918 3.722141 4.947463 4.504729 3.715048 4.991904 4.029327 0.000000 6.905786 2.717797 2.163062 6.561072 2.763439 2.805434 3.140674 4.236180 3.023021 3.519222 1.097052 4.894949 5.286385 3.154000 4.829326 6.280001 4.278652 5.637354 6.960485 5.390402 2.266393 3.828545 4.180837 2.473882 3.946249 3.519910 1.780316 0.000000 8.621656 3.300634 2.085025 6.402330 2.855071 3.727479 4.162640 4.067755 2.687281 4.955561 1.091146 4.457923 5.239171 4.739068 6.298585 5.805669 5.935732 7.251058 6.618625 7.076735 3.524951 4.699727 5.005184 2.389091 3.764060 2.575394 1.762843 1.786311 0.000000 9.447440 2.741117 2.397487 3.873941 2.787432 3.897381 3.628351 2.147315 3.810064 5.005633 3.704443 1.081941 3.372003 5.622648 5.995773 2.158641 6.988272 7.296411 3.386779 7.706487 4.714310 4.462030 3.520137 4.611009 4.421126 3.629550 3.959122 4.553495 3.984620 0.000000 9.371725 4.572353 4.164307 2.054775 2.742279 2.936140 3.949602 2.159863 3.012762 5.196073 5.221956 3.377418 1.086102 6.259498 5.595693 3.798669 7.444650 6.889371 3.253864 7.698431 3.703610 2.322011 3.749647 3.842807 2.379127 3.620442 6.140171 5.286393 5.434952 4.286450 0.000000 4.874318 2.577619 3.281984 7.415541 4.081948 3.455095 2.757352 5.238221 4.983654 2.151538 2.848784 5.671115 6.267193 1.082019 3.390148 6.945523 2.141406 3.873877 7.689728 3.377503 3.114149 4.373576 3.719655 4.648295 5.776980 5.590757 2.643658 2.396296 3.879679 5.240822 6.349909 0.000000 4.875034 4.016448 5.096948 5.945376 4.787531 3.472790 2.701052 5.046151 6.025414 2.154559 5.799380 5.679435 5.219453 3.392606 1.085200 6.363119 3.871696 2.141967 6.455429 3.376940 3.871749 3.275092 2.414030 6.195124 6.162683 6.921913 6.121369 5.437365 6.761163 5.932586 5.121532 4.291388 0.000000 11.209433 4.937253 4.813688 3.368620 4.730329 5.688267 5.432424 3.396327 5.608716 6.811451 6.180901 2.160115 3.796626 7.697205 7.461461 1.083980 9.005523 8.805789 2.150562 9.483260 6.682565 5.853719 4.864150 6.603551 5.835536 5.362179 6.459216 6.970053 6.384315 2.505494 4.881538 7.509736 7.073043 0.000000 2.870484 4.902918 5.740531 9.499471 6.376527 5.410555 4.695993 7.512976 7.197511 3.409432 5.206763 8.004645 8.375899 2.155844 3.869529 9.203561 1.083029 3.405744 9.854876 2.152920 4.891857 6.081209 5.483103 6.707329 7.867477 7.909861 4.915328 4.540636 6.146560 7.619937 8.310934 2.472150 4.954643 9.756345 0.000000 2.872874 5.793719 6.942473 8.400654 6.850109 5.420940 4.664492 7.380645 7.954018 3.413130 7.257508 8.012388 7.622191 3.874922 2.156949 8.773883 3.406490 1.082982 8.925106 2.154093 5.404551 5.343021 4.697351 7.858332 8.153131 8.901083 7.396520 6.668467 8.275634 8.114430 7.411963 4.956815 2.472784 9.426757 4.298422 0.000000 11.885006 6.227009 6.073464 2.067157 5.366544 6.059200 6.172861 3.833379 6.021668 7.548085 7.486686 3.389535 3.259825 8.688554 7.886179 2.157246 9.945686 9.248322 1.085901 10.177238 7.097020 5.772715 5.441276 7.090663 5.785079 5.973148 8.036898 8.043857 7.670173 4.299462 4.116416 8.712195 7.222504 2.490271 10.835989 9.678637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7369640 0.1389825 0.1281208 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= 560 560 560 560 560 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 1615.5843262635 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 -0.0414271617 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.9520078045 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 -0.0416358857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.5062415569 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 -0.0415788055 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.8029177877 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 -0.0415650635 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1617.6282948035 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 -0.0415836217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1618.7603368002 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 -0.0416056357 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.2853034350 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 -0.0416159667 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1617.4239037243 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 -0.0415754104 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.7545955213 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 -0.0415371448 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1608.8322659051 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 -0.0417872966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.7152909948 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 -0.0414270855 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.1194811406 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 -0.0415041725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.1006993805 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 -0.0414744580 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1616.0672768601 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 -0.0414696280 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9070358070 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 -0.0414562922 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9341146989 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 -0.0414537015 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9459327838 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 -0.0414546923 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9478874293 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 -0.0414554422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.28D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.87D-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= 561 561 561 561 561 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.62162426052 -1264.83672971343 -0.215105452909 -1265.07934090431 -0.242611190883 -1265.08875749332 -0.009416589001 -1265.09141459001 -0.002657096698 -1265.09169755126 -0.000282961247 -1265.09172009339 -0.000022542126 -1265.09172070899 -0.000000615600 -1265.09172083470 -0.000000125711 -1265.09172084323 -0.000000008534 -1265.09172084503 -0.000000001797 -1265.09172084519 -0.000000000158 -1265.09172084533 -0.000000000147 -1265.09172084516 0.000000000173 -1265.09172085 14 1.260991168245e+03 -6.224824671282e+03 2.069085756398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. -5.32471906e-02 6.73175944e-01 8.21417774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015399181 0.000030024 -0.000911655 -0.003673891 0.002773155 0.019914304 0.008617670 0.013867823 -0.005537421 0.005379490 -0.011055775 -0.003965359 0.004045864 -0.003363710 -0.005816768 -0.001410425 -0.005217188 -0.005266018 -0.006131336 -0.012394852 -0.001906762 0.000774908 0.000538052 0.000204004 0.000899427 0.001591589 -0.005998788 0.000560610 -0.000429680 0.001044644 -0.005605130 0.007776719 -0.004128886 -0.000741289 0.004378714 0.002251455 -0.007002787 -0.001131046 -0.007022147 0.001730401 0.003755494 0.002781917 0.002185620 -0.003914471 -0.002483640 0.001783672 0.002272222 0.003339504 -0.001790138 0.003830644 0.002611914 -0.001510815 -0.004027990 -0.002649433 0.007179966 0.001082913 0.007037755 0.007678182 -0.000014301 0.000442040 -0.000095387 0.000912917 0.000996590 0.000332945 0.000225988 0.000632769 0.000761864 0.000836101 0.000518636 -0.001223213 0.000262669 0.000228309 0.000722106 -0.001677823 0.000145936 0.000848153 0.001253426 0.001189916 -0.000202753 -0.000579093 0.002069323 -0.000306551 -0.002186087 0.000523521 0.001436887 0.000579023 -0.000708414 -0.001759512 0.000135197 -0.000179582 -0.000600466 0.000299536 -0.000441930 0.001888869 0.000101197 -0.000236445 0.000957976 -0.000556416 -0.000402427 0.000737308 0.000648972 0.001237310 -0.001161191 0.000579080 0.000354816 -0.001147002 -0.000569449 -0.000453298 0.001239149 -0.000613576 0.000584309 0.019914304 0.004279841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09626071424 -1265.09626558053 -0.000004866287 -1265.09626559977 -0.000000019239 -1265.09626563731 -0.000000037543 -1265.09626563842 -0.000000001104 -1265.09626563884 -0.000000000419 -1265.09626563872 0.000000000117 -1265.09626563863 0.000000000093 -1265.09626563869 -0.000000000068 -1265.09626564 9 1.260444767419e+03 -6.196878328744e+03 2.055433311877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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) PT187047.600S Tue Nov 23 05:39:48 2021 -3.66732326e-01 1.06132026e+00 6.07870074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0962656 2.142E-9 8.353E-6 -14.5629187,7.8287707,6.7341479,3.9520361,4.7292332,-5.2263095 C01 [X(C16H17Cl1N2O1)] 0.2732383 0.8230822 -0.9371637 0.000001764 0.000012125 0.000010304 0.000019081 0.000038240 -0.000012577 -0.000017707 -0.000025862 0.000014474 -0.000004542 -0.000002723 -0.000002084 0.000012990 0.000002236 -0.000014144 -0.000003375 -0.000004517 0.000001627 -0.000014583 -0.000024576 -0.000009250 0.000001347 0.000000349 -0.000002395 -0.000003477 -0.000006365 -0.000000452 0.000005031 0.000012610 0.000003961 -0.000001599 0.000004107 0.000001240 -0.000000484 -0.000006383 -0.000001214 -0.000002067 -0.000009953 0.000000553 0.000007401 0.000003721 0.000000913 -0.000011312 -0.000002231 0.000006410 -0.000000369 -0.000006154 -0.000004751 -0.000008089 0.000002628 0.000003969 0.000010009 0.000008073 0.000007072 0.000003296 -0.000004235 -0.000006985 -0.000004463 0.000018206 0.000007365 -0.000006358 0.000002212 0.000004738 0.000001919 0.000001574 0.000001978 0.000003978 0.000004322 0.000003689 0.000002226 -0.000008528 -0.000003221 -0.000004861 -0.000001650 -0.000007632 0.000001294 -0.000006022 -0.000009224 0.000006979 -0.000000312 -0.000003448 0.000000092 -0.000002206 -0.000001801 0.000005683 -0.000002697 -0.000003674 0.000007627 -0.000002311 -0.000005152 -0.000007722 -0.000010246 -0.000000561 0.000003443 0.000006547 0.000003278 -0.000002072 0.000006077 0.000006884 0.000003774 -0.000004574 -0.000006385 0.000002738 0.000008366 0.000007814 -0.000004821 0.000008105 0.000010885 -0.000002771 -0.000007950 -0.000002204 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-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF1 octanol EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RR CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1/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 1.7691 1.4583 1.4592 1.4861 1.464 1.3379 1.3406 1.5451 1.536 1.5326 1.53 1.0919 1.0888 1.5095 1.0946 1.3942 1.3999 1.091 1.0912 1.093 1.3972 1.3983 1.0904 1.0971 1.0911 1.393 1.0819 1.0861 1.3935 1.082 1.3932 1.0852 1.3903 1.084 1.3907 1.083 1.3907 1.083 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.56 103.7933 107.3991 116.0802 117.5284 102.4154 108.6694 111.946 110.603 113.2487 109.7045 101.6884 109.9489 113.6982 110.9422 111.9947 108.4725 104.6284 111.6293 106.6339 114.8811 109.5977 109.1041 122.9027 120.0671 117.0286 111.6441 109.5371 110.6675 107.7849 109.1127 107.9816 121.9562 119.1872 118.822 107.4294 114.4975 108.4926 108.954 107.8171 109.4396 119.3447 119.7374 120.9175 124.3599 115.5265 120.1136 120.8737 119.8779 119.2435 121.1077 119.8177 119.0745 118.8859 120.8961 120.2179 118.9928 120.5239 120.4829 118.7443 120.6558 120.5983 122.8519 116.4473 120.7008 119.2658 119.2805 121.4524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -21.5001 101.9575 -4.244 -129.0824 111.8451 37.8202 -79.2263 159.4518 -79.7589 163.1945 41.8726 54.3017 -66.8412 170.6077 169.8681 48.7252 -73.8259 0.2305 -179.8227 0.0055 179.9095 -40.0395 77.5661 -160.6019 75.6141 -166.7803 -44.9483 -160.7752 -43.1696 78.6624 -8.6704 171.8196 -120.3533 60.1368 114.0158 -65.4941 -64.3797 176.3125 57.3683 50.7952 -68.5126 172.5431 174.8974 55.5896 -63.3547 27.0454 149.7956 -86.969 -89.8411 32.9091 156.1445 148.795 -88.4549 34.7805 32.8438 -149.3214 -86.0622 91.7726 150.4392 -31.726 -179.3357 0.8896 0.1882 -179.5866 179.2102 -0.7343 -0.3279 179.7276 177.2571 -3.5599 -0.5854 178.5976 -176.9185 2.9732 0.9847 -179.1236 0.0204 -179.8321 179.7924 -0.06 -0.1389 179.6368 -179.3271 0.4486 -0.6443 179.819 179.4632 -0.0735 -0.1265 179.9734 179.727 -0.1731 -179.9291 0.4936 0.295 -179.2823 -179.6842 -0.107 -0.1472 179.4301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00370 0.00478 0.00545 0.00738 0.01359 0.01479 0.01566 0.01724 0.01729 0.01769 0.02015 0.02030 0.02233 0.02491 0.02583 0.02656 0.02798 0.02871 0.02887 0.02962 0.02998 0.03537 0.03693 0.03876 0.04048 0.04489 0.04537 0.04601 0.05275 0.05424 0.05642 0.05941 0.06125 0.06773 0.07622 0.08454 0.08575 0.10632 0.10947 0.11248 0.11503 0.11657 0.11842 0.12310 0.12544 0.12676 0.12823 0.12893 0.13625 0.14402 0.15143 0.15576 0.16042 0.16933 0.17707 0.18069 0.19074 0.19236 0.19533 0.20036 0.20308 0.21110 0.21712 0.22104 0.22593 0.23426 0.24812 0.25152 0.26692 0.27530 0.28012 0.28806 0.29413 0.30057 0.31437 0.31955 0.32700 0.33400 0.33544 0.33654 0.33798 0.34006 0.34480 0.34624 0.34841 0.35100 0.35163 0.35469 0.35788 0.35951 0.36096 0.36666 0.36860 0.37445 0.40987 0.41560 0.42044 0.43516 0.46241 0.46365 0.46651 0.49196 0.50313 0.53780 Angle between quadratic step and forces= 65.15 degrees. 1 2 0.00025360 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.34307 2.75583 2.75741 2.80828 2.76660 2.52834 2.53338 2.91984 2.90268 2.89613 2.89137 2.06339 2.05749 2.85257 2.06845 2.63471 2.64544 2.06168 2.06211 2.06549 2.64031 2.64248 2.06052 2.07313 2.06197 2.63236 2.04457 2.05244 2.63325 2.04472 2.63274 2.05073 2.62728 2.04843 2.62802 2.04663 2.62802 2.04654 2.05206 1.92964 1.81153 1.87447 2.02598 2.05126 1.78749 1.89664 1.95383 1.93039 1.97656 1.91471 1.77480 1.91897 1.98441 1.93631 1.95468 1.89320 1.82611 1.94830 1.86111 2.00505 1.91284 1.90423 2.14506 2.09557 2.04253 1.94856 1.91178 1.93151 1.88120 1.90438 1.88463 2.12854 2.08021 2.07383 1.87500 1.99836 1.89355 1.90161 1.88176 1.91008 2.08296 2.08981 2.11041 2.17049 2.01632 2.09638 2.10964 2.09226 2.08119 2.11373 2.09121 2.07824 2.07495 2.11003 2.09820 2.07682 2.10354 2.10282 2.07248 2.10584 2.10484 2.14417 2.03239 2.10663 2.08158 2.08184 2.11974 -0.37525 1.77949 -0.07407 -2.25291 1.95207 0.66009 -1.38276 2.78296 -1.39206 2.84828 0.73082 0.94774 -1.16660 2.97767 2.96476 0.85041 -1.28851 0.00402 -3.13850 0.00010 3.14001 -0.69882 1.35378 -2.80303 1.31972 -2.91087 -0.78450 -2.80606 -0.75345 1.37292 -0.15133 2.99882 -2.10056 1.04958 1.98995 -1.14309 -1.12364 3.07723 1.00127 0.88654 -1.19577 3.01145 3.05254 0.97022 -1.10575 0.47203 2.61443 -1.51790 -1.56802 0.57437 2.72524 2.59696 -1.54383 0.60704 0.57323 -2.60615 -1.50207 1.60173 2.62566 -0.55372 -3.13000 0.01553 0.00328 -3.13438 3.12781 -0.01282 -0.00572 3.13684 3.09372 -0.06213 -0.01022 3.11712 -3.08781 0.05189 0.01719 -3.12630 0.00036 -3.13866 3.13797 -0.00105 -0.00243 3.13525 -3.12985 0.00783 -0.01124 3.13843 3.13222 -0.00128 -0.00221 3.14113 3.13683 -0.00302 -3.14036 0.00861 0.00515 -3.12907 -3.13608 -0.00187 -0.00257 3.13165 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00030 -0.00033 -0.00030 -0.00034 0.00002 0.00006 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00007 -0.00013 0.00000 -0.00005 -0.00012 0.00002 -0.00008 -0.00014 -0.00001 -0.00019 -0.00020 -0.00011 -0.00012 -0.00023 -0.00024 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00007 -0.00003 -0.00008 -0.00002 -0.00007 0.00004 0.00005 0.00003 0.00004 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00002 0.00003 0.00007 0.00008 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00018 0.00012 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00004 -0.00000 -0.00002 0.00004 0.00004 -0.00001 -0.00004 -0.00006 0.00003 0.00004 -0.00004 -0.00003 -0.00006 0.00001 0.00005 0.00007 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00010 -0.00005 0.00010 0.00014 0.00011 0.00004 0.00007 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00007 0.00009 0.00007 0.00004 0.00005 0.00001 -0.00006 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 -0.00005 0.00003 -0.00003 -0.00001 -0.00036 -0.00040 -0.00030 -0.00033 -0.00030 -0.00034 0.00002 0.00006 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00007 -0.00013 0.00000 -0.00005 -0.00012 0.00002 -0.00008 -0.00014 -0.00001 -0.00019 -0.00020 -0.00011 -0.00012 -0.00023 -0.00024 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00007 -0.00003 -0.00008 -0.00002 -0.00007 0.00004 0.00005 0.00003 0.00004 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00002 0.00003 0.00007 0.00008 -0.00001 -0.00002 -0.00003 -0.00004 3.34306 2.75565 2.75753 2.80829 2.76661 2.52834 2.53338 2.91987 2.90270 2.89612 2.89136 2.06339 2.05748 2.85254 2.06845 2.63472 2.64545 2.06167 2.06211 2.06549 2.64030 2.64250 2.06051 2.07314 2.06197 2.63236 2.04457 2.05244 2.63327 2.04472 2.63271 2.05073 2.62728 2.04842 2.62800 2.04663 2.62804 2.04654 2.05206 1.92964 1.81159 1.87448 2.02600 2.05127 1.78744 1.89663 1.95386 1.93038 1.97655 1.91474 1.77483 1.91896 1.98437 1.93624 1.95471 1.89324 1.82607 1.94827 1.86105 2.00506 1.91289 1.90430 2.14506 2.09558 2.04252 1.94855 1.91181 1.93156 1.88116 1.90437 1.88462 2.12855 2.08020 2.07383 1.87498 1.99834 1.89355 1.90161 1.88177 1.91010 2.08297 2.08982 2.11039 2.17049 2.01630 2.09639 2.10965 2.09227 2.08118 2.11372 2.09119 2.07827 2.07495 2.11004 2.09819 2.07681 2.10354 2.10283 2.07249 2.10585 2.10482 2.14416 2.03240 2.10662 2.08159 2.08183 2.11974 -0.37535 1.77945 -0.07397 -2.25277 1.95218 0.66013 -1.38269 2.78297 -1.39207 2.84830 0.73077 0.94773 -1.16660 2.97766 2.96483 0.85050 -1.28843 0.00406 -3.13845 0.00010 3.13996 -0.69879 1.35376 -2.80304 1.31971 -2.91093 -0.78454 -2.80603 -0.75348 1.37290 -0.15169 2.99842 -2.10086 1.04925 1.98965 -1.14343 -1.12362 3.07729 1.00130 0.88651 -1.19576 3.01143 3.05251 0.97024 -1.10575 0.47196 2.61429 -1.51789 -1.56808 0.57425 2.72525 2.59689 -1.54397 0.60703 0.57305 -2.60635 -1.50218 1.60161 2.62543 -0.55397 -3.13001 0.01548 0.00331 -3.13439 3.12779 -0.01285 -0.00577 3.13677 3.09369 -0.06222 -0.01023 3.11705 -3.08777 0.05194 0.01721 -3.12626 0.00037 -3.13866 3.13802 -0.00101 -0.00244 3.13519 -3.12981 0.00782 -0.01125 3.13845 3.13221 -0.00128 -0.00225 3.14116 3.13680 -0.00297 -3.14034 0.00864 0.00522 -3.12899 -3.13609 -0.00189 -0.00260 3.13160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.000965 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.171071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7691 1.4583 1.4592 1.4861 1.464 1.3379 1.3406 1.5451 1.536 1.5326 1.53 1.0919 1.0888 1.5095 1.0946 1.3942 1.3999 1.091 1.0912 1.093 1.3972 1.3983 1.0904 1.0971 1.0911 1.393 1.0819 1.0861 1.3935 1.082 1.3932 1.0852 1.3903 1.084 1.3907 1.083 1.3907 1.083 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.56 103.7933 107.3991 116.0802 117.5284 102.4154 108.6694 111.946 110.603 113.2487 109.7045 101.6884 109.9489 113.6982 110.9422 111.9947 108.4725 104.6284 111.6293 106.6339 114.8811 109.5977 109.1041 122.9027 120.0671 117.0286 111.6441 109.5371 110.6675 107.7849 109.1127 107.9816 121.9562 119.1872 118.822 107.4294 114.4975 108.4926 108.954 107.8171 109.4396 119.3447 119.7374 120.9175 124.3599 115.5265 120.1136 120.8737 119.8779 119.2435 121.1077 119.8177 119.0745 118.8859 120.8961 120.2179 118.9928 120.5239 120.4829 118.7443 120.6558 120.5983 122.8519 116.4473 120.7008 119.2658 119.2805 121.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -21.5001 101.9575 -4.244 -129.0824 111.8451 37.8202 -79.2263 159.4518 -79.7589 163.1945 41.8726 54.3017 -66.8412 170.6077 169.8681 48.7252 -73.8259 0.2305 -179.8227 0.0055 179.9095 -40.0395 77.5661 -160.6019 75.6141 -166.7803 -44.9483 -160.7752 -43.1696 78.6624 -8.6704 171.8196 -120.3533 60.1368 114.0158 -65.4941 -64.3797 176.3125 57.3683 50.7952 -68.5126 172.5431 174.8974 55.5896 -63.3547 27.0454 149.7956 -86.969 -89.8411 32.9091 156.1445 148.795 -88.4549 34.7805 32.8438 -149.3214 -86.0622 91.7726 150.4392 -31.726 -179.3357 0.8896 0.1882 -179.5866 179.2102 -0.7343 -0.3279 179.7276 177.2571 -3.5599 -0.5854 178.5976 -176.9185 2.9732 0.9847 -179.1236 0.0204 -179.8321 179.7924 -0.06 -0.1389 179.6368 -179.3271 0.4486 -0.6443 179.819 179.4632 -0.0735 -0.1265 179.9734 179.727 -0.1731 -179.9291 0.4936 0.295 -179.2823 -179.6842 -0.107 -0.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9478874293 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 -0.0414554422 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.776636 0.000000 7.833967 1.458323 0.000000 10.547969 5.148619 4.872876 0.000000 8.122235 2.317008 1.486076 3.804798 0.000000 6.809793 2.365978 2.362865 4.347008 1.545113 0.000000 6.061795 1.459158 2.398010 4.823951 2.384594 1.530046 0.000000 9.028077 2.959850 2.455443 2.421573 1.536031 2.533195 2.996769 0.000000 9.054401 3.686225 2.501908 4.348133 1.532568 2.570125 3.776745 2.509103 0.000000 4.553622 2.455920 3.555085 6.204042 3.726583 2.561866 1.509513 4.496622 4.939658 0.000000 7.630350 2.355189 1.464021 6.201592 2.502945 3.059658 3.226488 3.792369 2.875656 3.916512 0.000000 9.614664 3.132828 2.786017 2.792007 2.574868 3.636244 3.604078 1.394231 3.567021 5.081355 4.197667 0.000000 9.571083 4.151743 3.766638 1.337941 2.544363 3.090174 3.783987 1.399906 3.112028 5.183732 5.012921 2.382759 0.000000 4.027355 2.882678 3.834115 7.353782 4.357791 3.387321 2.542307 5.390810 5.376963 1.397193 3.688177 5.907784 6.251150 0.000000 4.025381 3.691541 4.820497 6.563997 4.745461 3.400008 2.508531 5.288671 5.947867 1.398341 5.284300 5.912854 5.687933 2.406506 0.000000 10.614318 4.380144 4.176824 2.398400 3.839890 4.770503 4.697847 2.405789 4.704958 6.138014 5.588258 1.392983 2.713246 7.089235 6.776128 0.000000 2.732965 4.253499 5.213489 8.601098 5.702203 4.610316 3.821751 6.739060 6.641798 2.427341 4.927027 7.271934 7.517079 1.393456 2.786546 8.414836 0.000000 2.733165 4.845251 5.982910 7.930607 6.005375 4.618456 3.800774 6.657084 7.113492 2.430915 6.222023 7.277580 7.051061 2.791954 1.393188 8.152436 2.426177 0.000000 11.016767 5.217440 5.010523 1.340609 4.281888 5.019231 5.183025 2.747851 4.982768 6.601268 6.418698 2.396749 2.290269 7.702280 7.039023 1.390299 8.986396 8.421111 0.000000 1.769079 5.049985 6.125185 8.834915 6.388475 5.097169 4.292887 7.264272 7.395254 2.784544 6.053529 7.850684 7.843852 2.398813 2.395512 8.865769 1.390690 1.390690 9.285179 0.000000 6.419587 2.874721 2.742843 5.321950 2.175050 1.091900 2.174295 3.469366 2.700291 2.664700 2.887998 4.574683 4.021780 3.111076 3.559252 5.778407 4.208124 4.549724 6.048513 4.799493 0.000000 7.085104 3.281745 3.336174 3.919341 2.219256 1.088779 2.185016 2.720084 3.020057 3.072428 4.118664 3.954508 2.747125 4.110075 3.493283 4.858888 5.194323 4.715296 4.804615 5.425398 1.769477 0.000000 6.502602 2.059524 3.041317 4.259738 2.841252 2.159309 1.094579 2.873458 4.314617 2.135010 4.132439 3.316691 3.450350 3.377250 2.629254 4.154180 4.534092 4.006096 4.535426 4.764297 3.042885 2.384374 0.000000 8.662969 3.948090 2.814498 5.369782 2.184595 2.774908 4.009794 3.472369 1.090995 4.904493 2.635216 4.512275 4.090640 5.104449 5.958007 5.725203 6.263611 6.979551 6.042807 7.093403 2.455558 3.336321 4.754673 0.000000 9.477391 4.453663 3.435608 3.945837 2.158258 2.879310 4.258765 2.702235 1.091223 5.419287 3.926641 3.926345 2.771901 6.021511 6.235591 4.844996 7.235554 7.413325 4.812192 7.836519 3.073309 2.927159 4.638998 1.763041 0.000000 9.934447 4.119482 2.746800 4.552023 2.173907 3.511739 4.516855 2.783137 1.093008 5.754255 3.080492 3.500794 3.493799 6.116723 6.840280 4.573154 7.419827 8.029886 4.979062 8.264064 3.702452 4.009192 4.996215 1.779278 1.766874 0.000000 7.508272 2.507484 2.070892 6.940077 3.401553 3.861932 3.632462 4.522229 3.933546 4.105901 1.090380 4.662518 5.827609 3.632737 5.503885 6.018288 4.777826 6.330669 6.999537 6.008918 3.722141 4.947463 4.504729 3.715048 4.991904 4.029327 0.000000 6.905786 2.717797 2.163062 6.561072 2.763439 2.805434 3.140674 4.236180 3.023021 3.519222 1.097052 4.894949 5.286385 3.154000 4.829326 6.280001 4.278652 5.637354 6.960485 5.390402 2.266393 3.828545 4.180837 2.473882 3.946249 3.519910 1.780316 0.000000 8.621656 3.300634 2.085025 6.402330 2.855071 3.727479 4.162640 4.067755 2.687281 4.955561 1.091146 4.457923 5.239171 4.739068 6.298585 5.805669 5.935732 7.251058 6.618625 7.076735 3.524951 4.699727 5.005184 2.389091 3.764060 2.575394 1.762843 1.786311 0.000000 9.447440 2.741117 2.397487 3.873941 2.787432 3.897381 3.628351 2.147315 3.810064 5.005633 3.704443 1.081941 3.372003 5.622648 5.995773 2.158641 6.988272 7.296411 3.386779 7.706487 4.714310 4.462030 3.520137 4.611009 4.421126 3.629550 3.959122 4.553495 3.984620 0.000000 9.371725 4.572353 4.164307 2.054775 2.742279 2.936140 3.949602 2.159863 3.012762 5.196073 5.221956 3.377418 1.086102 6.259498 5.595693 3.798669 7.444650 6.889371 3.253864 7.698431 3.703610 2.322011 3.749647 3.842807 2.379127 3.620442 6.140171 5.286393 5.434952 4.286450 0.000000 4.874318 2.577619 3.281984 7.415541 4.081948 3.455095 2.757352 5.238221 4.983654 2.151538 2.848784 5.671115 6.267193 1.082019 3.390148 6.945523 2.141406 3.873877 7.689728 3.377503 3.114149 4.373576 3.719655 4.648295 5.776980 5.590757 2.643658 2.396296 3.879679 5.240822 6.349909 0.000000 4.875034 4.016448 5.096948 5.945376 4.787531 3.472790 2.701052 5.046151 6.025414 2.154559 5.799380 5.679435 5.219453 3.392606 1.085200 6.363119 3.871696 2.141967 6.455429 3.376940 3.871749 3.275092 2.414030 6.195124 6.162683 6.921913 6.121369 5.437365 6.761163 5.932586 5.121532 4.291388 0.000000 11.209433 4.937253 4.813688 3.368620 4.730329 5.688267 5.432424 3.396327 5.608716 6.811451 6.180901 2.160115 3.796626 7.697205 7.461461 1.083980 9.005523 8.805789 2.150562 9.483260 6.682565 5.853719 4.864150 6.603551 5.835536 5.362179 6.459216 6.970053 6.384315 2.505494 4.881538 7.509736 7.073043 0.000000 2.870484 4.902918 5.740531 9.499471 6.376527 5.410555 4.695993 7.512976 7.197511 3.409432 5.206763 8.004645 8.375899 2.155844 3.869529 9.203561 1.083029 3.405744 9.854876 2.152920 4.891857 6.081209 5.483103 6.707329 7.867477 7.909861 4.915328 4.540636 6.146560 7.619937 8.310934 2.472150 4.954643 9.756345 0.000000 2.872874 5.793719 6.942473 8.400654 6.850109 5.420940 4.664492 7.380645 7.954018 3.413130 7.257508 8.012388 7.622191 3.874922 2.156949 8.773883 3.406490 1.082982 8.925106 2.154093 5.404551 5.343021 4.697351 7.858332 8.153131 8.901083 7.396520 6.668467 8.275634 8.114430 7.411963 4.956815 2.472784 9.426757 4.298422 0.000000 11.885006 6.227009 6.073464 2.067157 5.366544 6.059200 6.172861 3.833379 6.021668 7.548085 7.486686 3.389535 3.259825 8.688554 7.886179 2.157246 9.945686 9.248322 1.085901 10.177238 7.097020 5.772715 5.441276 7.090663 5.785079 5.973148 8.036898 8.043857 7.670173 4.299462 4.116416 8.712195 7.222504 2.490271 10.835989 9.678637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7369640 0.1389825 0.1281208 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= 1.28D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.87D-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= 561 561 561 561 561 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09626563879 -1265.09626563862 0.000000000167 -1265.09626564 2 1.260444767544e+03 -6.196878329475e+03 2.055433312484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.49D+02 4.71D+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= 3.46D+01 8.42D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.66D-01 5.12D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 9.77D-04 3.18D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 2.98D-06 2.27D-04. 103 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 6.72D-09 1.09D-05. 39 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 9.61D-12 3.31D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.02D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 700 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.539 22.079 287.632 13.194 -14.887 239.440 360.697 25.882 326.242 16.680 -23.803 281.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100395.500S Tue Nov 23 07:24:53 2021 -3.66732340e-01 1.06132038e+00 6.07869924e-01 3.46538857e+02 2.20794256e+01 2.87632298e+02 1.31937410e+01 -1.48865578e+01 2.39439543e+02 -5.6640 -0.0013 0.0012 0.0017 5.7372 7.2529 24.5177 38.9884 49.8819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8077 38.9072 49.7509 60.4443 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0.0377911 0.1167509 0.0427957 0.1785249 0.0274553 0.0413289 0.0228015 0.0612498 -0.074875 0.0493583 -0.0753559 0.1130108 0.0746805 0.0012818 -0.0785884 -0.0237187 0.1046101 -0.0577302 -0.115198 -0.0306483 -0.0580922 0.1205379 -0.0523641 -0.0057736 -0.0448648 -0.0180789 0.0155222 -0.004577 0.0076568 0.164808 0.0105906 0.1046598 -0.0130343 0.0861458 0.0041337 0.0139794 -0.0146952 0.0139182 0.1685413 0.0904495 0.0090088 -0.0994927 0.0066915 0.1180417 -0.0616492 -0.1152774 -0.0555066 -0.0381602 0.0266978 0.0812844 -0.002195 0.0741364 0.0421529 0.0087477 -0.0143711 0.0027382 0.1823147 0.0744411 -0.0746742 0.0087123 -0.065674 0.0005514 0.0142969 0.0000093 0.0156452 0.1819545 -0.0158408 0.0986189 -0.1041763 0.1228155 0.0511663 0.0505331 -0.086285 0.0239899 0.060576 349.9681886|-12.9328361|289.7789729|14.8034195|-1.5240073|233.8635372 0.000001762 0.000012125 0.000010304 0.000019081 0.000038238 -0.000012578 -0.000017709 -0.000025866 0.000014472 -0.000004539 -0.000002725 -0.000002087 0.000012991 0.000002241 -0.000014140 -0.000003374 -0.000004519 0.000001625 -0.000014581 -0.000024574 -0.000009246 0.000001348 0.000000348 -0.000002391 -0.000003476 -0.000006365 -0.000000451 0.000005033 0.000012611 0.000003961 -0.000001599 0.000004107 0.000001239 -0.000000485 -0.000006384 -0.000001217 -0.000002074 -0.000009950 0.000000551 0.000007399 0.000003722 0.000000913 -0.000011312 -0.000002232 0.000006410 -0.000000371 -0.000006152 -0.000004750 -0.000008088 0.000002627 0.000003969 0.000010008 0.000008074 0.000007072 0.000003298 -0.000004234 -0.000006980 -0.000004462 0.000018207 0.000007365 -0.000006359 0.000002213 0.000004737 0.000001919 0.000001573 0.000001978 0.000003977 0.000004322 0.000003689 0.000002226 -0.000008528 -0.000003221 -0.000004861 -0.000001650 -0.000007631 0.000001293 -0.000006023 -0.000009224 0.000006979 -0.000000311 -0.000003448 0.000000092 -0.000002206 -0.000001802 0.000005683 -0.000002697 -0.000003674 0.000007628 -0.000002313 -0.000005153 -0.000007721 -0.000010246 -0.000000561 0.000003443 0.000006546 0.000003278 -0.000002071 0.000006076 0.000006884 0.000003774 -0.000004575 -0.000006386 0.000002739 0.000008366 0.000007814 -0.000004821 0.000008105 0.000010885 -0.000002770 -0.000007951 -0.000002205 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 23-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RR CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9478874293 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 -0.0414554422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.776636 0.000000 7.833967 1.458323 0.000000 10.547969 5.148619 4.872876 0.000000 8.122235 2.317008 1.486076 3.804798 0.000000 6.809793 2.365978 2.362865 4.347008 1.545113 0.000000 6.061795 1.459158 2.398010 4.823951 2.384594 1.530046 0.000000 9.028077 2.959850 2.455443 2.421573 1.536031 2.533195 2.996769 0.000000 9.054401 3.686225 2.501908 4.348133 1.532568 2.570125 3.776745 2.509103 0.000000 4.553622 2.455920 3.555085 6.204042 3.726583 2.561866 1.509513 4.496622 4.939658 0.000000 7.630350 2.355189 1.464021 6.201592 2.502945 3.059658 3.226488 3.792369 2.875656 3.916512 0.000000 9.614664 3.132828 2.786017 2.792007 2.574868 3.636244 3.604078 1.394231 3.567021 5.081355 4.197667 0.000000 9.571083 4.151743 3.766638 1.337941 2.544363 3.090174 3.783987 1.399906 3.112028 5.183732 5.012921 2.382759 0.000000 4.027355 2.882678 3.834115 7.353782 4.357791 3.387321 2.542307 5.390810 5.376963 1.397193 3.688177 5.907784 6.251150 0.000000 4.025381 3.691541 4.820497 6.563997 4.745461 3.400008 2.508531 5.288671 5.947867 1.398341 5.284300 5.912854 5.687933 2.406506 0.000000 10.614318 4.380144 4.176824 2.398400 3.839890 4.770503 4.697847 2.405789 4.704958 6.138014 5.588258 1.392983 2.713246 7.089235 6.776128 0.000000 2.732965 4.253499 5.213489 8.601098 5.702203 4.610316 3.821751 6.739060 6.641798 2.427341 4.927027 7.271934 7.517079 1.393456 2.786546 8.414836 0.000000 2.733165 4.845251 5.982910 7.930607 6.005375 4.618456 3.800774 6.657084 7.113492 2.430915 6.222023 7.277580 7.051061 2.791954 1.393188 8.152436 2.426177 0.000000 11.016767 5.217440 5.010523 1.340609 4.281888 5.019231 5.183025 2.747851 4.982768 6.601268 6.418698 2.396749 2.290269 7.702280 7.039023 1.390299 8.986396 8.421111 0.000000 1.769079 5.049985 6.125185 8.834915 6.388475 5.097169 4.292887 7.264272 7.395254 2.784544 6.053529 7.850684 7.843852 2.398813 2.395512 8.865769 1.390690 1.390690 9.285179 0.000000 6.419587 2.874721 2.742843 5.321950 2.175050 1.091900 2.174295 3.469366 2.700291 2.664700 2.887998 4.574683 4.021780 3.111076 3.559252 5.778407 4.208124 4.549724 6.048513 4.799493 0.000000 7.085104 3.281745 3.336174 3.919341 2.219256 1.088779 2.185016 2.720084 3.020057 3.072428 4.118664 3.954508 2.747125 4.110075 3.493283 4.858888 5.194323 4.715296 4.804615 5.425398 1.769477 0.000000 6.502602 2.059524 3.041317 4.259738 2.841252 2.159309 1.094579 2.873458 4.314617 2.135010 4.132439 3.316691 3.450350 3.377250 2.629254 4.154180 4.534092 4.006096 4.535426 4.764297 3.042885 2.384374 0.000000 8.662969 3.948090 2.814498 5.369782 2.184595 2.774908 4.009794 3.472369 1.090995 4.904493 2.635216 4.512275 4.090640 5.104449 5.958007 5.725203 6.263611 6.979551 6.042807 7.093403 2.455558 3.336321 4.754673 0.000000 9.477391 4.453663 3.435608 3.945837 2.158258 2.879310 4.258765 2.702235 1.091223 5.419287 3.926641 3.926345 2.771901 6.021511 6.235591 4.844996 7.235554 7.413325 4.812192 7.836519 3.073309 2.927159 4.638998 1.763041 0.000000 9.934447 4.119482 2.746800 4.552023 2.173907 3.511739 4.516855 2.783137 1.093008 5.754255 3.080492 3.500794 3.493799 6.116723 6.840280 4.573154 7.419827 8.029886 4.979062 8.264064 3.702452 4.009192 4.996215 1.779278 1.766874 0.000000 7.508272 2.507484 2.070892 6.940077 3.401553 3.861932 3.632462 4.522229 3.933546 4.105901 1.090380 4.662518 5.827609 3.632737 5.503885 6.018288 4.777826 6.330669 6.999537 6.008918 3.722141 4.947463 4.504729 3.715048 4.991904 4.029327 0.000000 6.905786 2.717797 2.163062 6.561072 2.763439 2.805434 3.140674 4.236180 3.023021 3.519222 1.097052 4.894949 5.286385 3.154000 4.829326 6.280001 4.278652 5.637354 6.960485 5.390402 2.266393 3.828545 4.180837 2.473882 3.946249 3.519910 1.780316 0.000000 8.621656 3.300634 2.085025 6.402330 2.855071 3.727479 4.162640 4.067755 2.687281 4.955561 1.091146 4.457923 5.239171 4.739068 6.298585 5.805669 5.935732 7.251058 6.618625 7.076735 3.524951 4.699727 5.005184 2.389091 3.764060 2.575394 1.762843 1.786311 0.000000 9.447440 2.741117 2.397487 3.873941 2.787432 3.897381 3.628351 2.147315 3.810064 5.005633 3.704443 1.081941 3.372003 5.622648 5.995773 2.158641 6.988272 7.296411 3.386779 7.706487 4.714310 4.462030 3.520137 4.611009 4.421126 3.629550 3.959122 4.553495 3.984620 0.000000 9.371725 4.572353 4.164307 2.054775 2.742279 2.936140 3.949602 2.159863 3.012762 5.196073 5.221956 3.377418 1.086102 6.259498 5.595693 3.798669 7.444650 6.889371 3.253864 7.698431 3.703610 2.322011 3.749647 3.842807 2.379127 3.620442 6.140171 5.286393 5.434952 4.286450 0.000000 4.874318 2.577619 3.281984 7.415541 4.081948 3.455095 2.757352 5.238221 4.983654 2.151538 2.848784 5.671115 6.267193 1.082019 3.390148 6.945523 2.141406 3.873877 7.689728 3.377503 3.114149 4.373576 3.719655 4.648295 5.776980 5.590757 2.643658 2.396296 3.879679 5.240822 6.349909 0.000000 4.875034 4.016448 5.096948 5.945376 4.787531 3.472790 2.701052 5.046151 6.025414 2.154559 5.799380 5.679435 5.219453 3.392606 1.085200 6.363119 3.871696 2.141967 6.455429 3.376940 3.871749 3.275092 2.414030 6.195124 6.162683 6.921913 6.121369 5.437365 6.761163 5.932586 5.121532 4.291388 0.000000 11.209433 4.937253 4.813688 3.368620 4.730329 5.688267 5.432424 3.396327 5.608716 6.811451 6.180901 2.160115 3.796626 7.697205 7.461461 1.083980 9.005523 8.805789 2.150562 9.483260 6.682565 5.853719 4.864150 6.603551 5.835536 5.362179 6.459216 6.970053 6.384315 2.505494 4.881538 7.509736 7.073043 0.000000 2.870484 4.902918 5.740531 9.499471 6.376527 5.410555 4.695993 7.512976 7.197511 3.409432 5.206763 8.004645 8.375899 2.155844 3.869529 9.203561 1.083029 3.405744 9.854876 2.152920 4.891857 6.081209 5.483103 6.707329 7.867477 7.909861 4.915328 4.540636 6.146560 7.619937 8.310934 2.472150 4.954643 9.756345 0.000000 2.872874 5.793719 6.942473 8.400654 6.850109 5.420940 4.664492 7.380645 7.954018 3.413130 7.257508 8.012388 7.622191 3.874922 2.156949 8.773883 3.406490 1.082982 8.925106 2.154093 5.404551 5.343021 4.697351 7.858332 8.153131 8.901083 7.396520 6.668467 8.275634 8.114430 7.411963 4.956815 2.472784 9.426757 4.298422 0.000000 11.885006 6.227009 6.073464 2.067157 5.366544 6.059200 6.172861 3.833379 6.021668 7.548085 7.486686 3.389535 3.259825 8.688554 7.886179 2.157246 9.945686 9.248322 1.085901 10.177238 7.097020 5.772715 5.441276 7.090663 5.785079 5.973148 8.036898 8.043857 7.670173 4.299462 4.116416 8.712195 7.222504 2.490271 10.835989 9.678637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7369640 0.1389825 0.1281208 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= 1.28D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.87D-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= 563 563 563 563 563 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09626563870 -1265.09626564 1 1.260444767512e+03 -6.196878329688e+03 2.055433312729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. PT1049.900S Tue Nov 23 07:26:05 2021 GINC-DUBNIO PAULAPLA 23-Nov-2021 0 Wavefunction pyrisoxazole_RR CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0962656 RMSD=4.527e-09 Dipole=0.2732382,0.8230824,-0.9371636 Quadrupole=-14.5629193,7.8287708,6.7341486,3.9520373,4.7292333,-5.2263094 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.955584916 -1.0303248888 0.3698908244 0 0.4760919564 1.0441624177 0.8727178071 0 1.3459008712 1.7790652705 -0.0383572022 0 4.5350247846 -1.8954678635 -0.3070781398 0 1.8611509402 0.7318514961 -0.9582926085 0 0.6290504301 -0.1815859722 -1.1452012225 0 0.0503117922 -0.21501097 0.2707734494 0 2.9949648235 -0.0274952796 -0.2531337459 0 2.3774751136 1.3276043995 -2.2725421784 0 -1.4477817028 -0.386641949 0.3406910489 0 0.542062692 2.8369963963 -0.6531617368 0 3.5363801038 0.3803217481 0.9652400138 0 3.5379144644 -1.1780185023 -0.8372891652 0 -2.3210629797 0.7014408948 0.2658412455 0 -1.9827393271 -1.6748875775 0.4386738418 0 4.5733686542 -0.35685676 1.5323592127 0 -3.70158869 0.5123135396 0.275743826 0 -3.3601444155 -1.883975994 0.4417236308 0 5.0408024072 -1.4826964202 0.8638368488 0 -4.2040911102 -0.7817620365 0.3586820744 0 -0.0733727712 0.2785399468 -1.843149047 0 0.8742116326 -1.1780215854 -1.5091404279 0 0.5296518329 -1.0144723123 0.8445315303 0 1.5757184509 1.7983356616 -2.8433902874 0 2.8049802158 0.5353532028 -2.8892639448 0 3.1607097981 2.0653329804 -2.08027593 0 0.0911947457 3.4153368707 0.1537881105 0 -0.2513317479 2.4764212029 -1.3195208723 0 1.2082623689 3.5000920895 -1.2073110603 0 3.1451084493 1.2600504248 1.4587793926 0 3.1508116919 -1.5429661564 -1.7841693189 0 -1.9256939314 1.7072260837 0.2124986413 0 -1.3193003686 -2.5305239179 0.5121133761 0 5.0109886431 -0.0640906319 2.4798765067 0 -4.3733453104 1.3602238601 0.22336045 0 -3.7665229322 -2.8851429786 0.5150118212 0 5.8481526263 -2.0785970052 1.2788903633 Gaussian 16 23-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RR CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9478874293 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 -0.0414554422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.776636 0.000000 7.833967 1.458323 0.000000 10.547969 5.148619 4.872876 0.000000 8.122235 2.317008 1.486076 3.804798 0.000000 6.809793 2.365978 2.362865 4.347008 1.545113 0.000000 6.061795 1.459158 2.398010 4.823951 2.384594 1.530046 0.000000 9.028077 2.959850 2.455443 2.421573 1.536031 2.533195 2.996769 0.000000 9.054401 3.686225 2.501908 4.348133 1.532568 2.570125 3.776745 2.509103 0.000000 4.553622 2.455920 3.555085 6.204042 3.726583 2.561866 1.509513 4.496622 4.939658 0.000000 7.630350 2.355189 1.464021 6.201592 2.502945 3.059658 3.226488 3.792369 2.875656 3.916512 0.000000 9.614664 3.132828 2.786017 2.792007 2.574868 3.636244 3.604078 1.394231 3.567021 5.081355 4.197667 0.000000 9.571083 4.151743 3.766638 1.337941 2.544363 3.090174 3.783987 1.399906 3.112028 5.183732 5.012921 2.382759 0.000000 4.027355 2.882678 3.834115 7.353782 4.357791 3.387321 2.542307 5.390810 5.376963 1.397193 3.688177 5.907784 6.251150 0.000000 4.025381 3.691541 4.820497 6.563997 4.745461 3.400008 2.508531 5.288671 5.947867 1.398341 5.284300 5.912854 5.687933 2.406506 0.000000 10.614318 4.380144 4.176824 2.398400 3.839890 4.770503 4.697847 2.405789 4.704958 6.138014 5.588258 1.392983 2.713246 7.089235 6.776128 0.000000 2.732965 4.253499 5.213489 8.601098 5.702203 4.610316 3.821751 6.739060 6.641798 2.427341 4.927027 7.271934 7.517079 1.393456 2.786546 8.414836 0.000000 2.733165 4.845251 5.982910 7.930607 6.005375 4.618456 3.800774 6.657084 7.113492 2.430915 6.222023 7.277580 7.051061 2.791954 1.393188 8.152436 2.426177 0.000000 11.016767 5.217440 5.010523 1.340609 4.281888 5.019231 5.183025 2.747851 4.982768 6.601268 6.418698 2.396749 2.290269 7.702280 7.039023 1.390299 8.986396 8.421111 0.000000 1.769079 5.049985 6.125185 8.834915 6.388475 5.097169 4.292887 7.264272 7.395254 2.784544 6.053529 7.850684 7.843852 2.398813 2.395512 8.865769 1.390690 1.390690 9.285179 0.000000 6.419587 2.874721 2.742843 5.321950 2.175050 1.091900 2.174295 3.469366 2.700291 2.664700 2.887998 4.574683 4.021780 3.111076 3.559252 5.778407 4.208124 4.549724 6.048513 4.799493 0.000000 7.085104 3.281745 3.336174 3.919341 2.219256 1.088779 2.185016 2.720084 3.020057 3.072428 4.118664 3.954508 2.747125 4.110075 3.493283 4.858888 5.194323 4.715296 4.804615 5.425398 1.769477 0.000000 6.502602 2.059524 3.041317 4.259738 2.841252 2.159309 1.094579 2.873458 4.314617 2.135010 4.132439 3.316691 3.450350 3.377250 2.629254 4.154180 4.534092 4.006096 4.535426 4.764297 3.042885 2.384374 0.000000 8.662969 3.948090 2.814498 5.369782 2.184595 2.774908 4.009794 3.472369 1.090995 4.904493 2.635216 4.512275 4.090640 5.104449 5.958007 5.725203 6.263611 6.979551 6.042807 7.093403 2.455558 3.336321 4.754673 0.000000 9.477391 4.453663 3.435608 3.945837 2.158258 2.879310 4.258765 2.702235 1.091223 5.419287 3.926641 3.926345 2.771901 6.021511 6.235591 4.844996 7.235554 7.413325 4.812192 7.836519 3.073309 2.927159 4.638998 1.763041 0.000000 9.934447 4.119482 2.746800 4.552023 2.173907 3.511739 4.516855 2.783137 1.093008 5.754255 3.080492 3.500794 3.493799 6.116723 6.840280 4.573154 7.419827 8.029886 4.979062 8.264064 3.702452 4.009192 4.996215 1.779278 1.766874 0.000000 7.508272 2.507484 2.070892 6.940077 3.401553 3.861932 3.632462 4.522229 3.933546 4.105901 1.090380 4.662518 5.827609 3.632737 5.503885 6.018288 4.777826 6.330669 6.999537 6.008918 3.722141 4.947463 4.504729 3.715048 4.991904 4.029327 0.000000 6.905786 2.717797 2.163062 6.561072 2.763439 2.805434 3.140674 4.236180 3.023021 3.519222 1.097052 4.894949 5.286385 3.154000 4.829326 6.280001 4.278652 5.637354 6.960485 5.390402 2.266393 3.828545 4.180837 2.473882 3.946249 3.519910 1.780316 0.000000 8.621656 3.300634 2.085025 6.402330 2.855071 3.727479 4.162640 4.067755 2.687281 4.955561 1.091146 4.457923 5.239171 4.739068 6.298585 5.805669 5.935732 7.251058 6.618625 7.076735 3.524951 4.699727 5.005184 2.389091 3.764060 2.575394 1.762843 1.786311 0.000000 9.447440 2.741117 2.397487 3.873941 2.787432 3.897381 3.628351 2.147315 3.810064 5.005633 3.704443 1.081941 3.372003 5.622648 5.995773 2.158641 6.988272 7.296411 3.386779 7.706487 4.714310 4.462030 3.520137 4.611009 4.421126 3.629550 3.959122 4.553495 3.984620 0.000000 9.371725 4.572353 4.164307 2.054775 2.742279 2.936140 3.949602 2.159863 3.012762 5.196073 5.221956 3.377418 1.086102 6.259498 5.595693 3.798669 7.444650 6.889371 3.253864 7.698431 3.703610 2.322011 3.749647 3.842807 2.379127 3.620442 6.140171 5.286393 5.434952 4.286450 0.000000 4.874318 2.577619 3.281984 7.415541 4.081948 3.455095 2.757352 5.238221 4.983654 2.151538 2.848784 5.671115 6.267193 1.082019 3.390148 6.945523 2.141406 3.873877 7.689728 3.377503 3.114149 4.373576 3.719655 4.648295 5.776980 5.590757 2.643658 2.396296 3.879679 5.240822 6.349909 0.000000 4.875034 4.016448 5.096948 5.945376 4.787531 3.472790 2.701052 5.046151 6.025414 2.154559 5.799380 5.679435 5.219453 3.392606 1.085200 6.363119 3.871696 2.141967 6.455429 3.376940 3.871749 3.275092 2.414030 6.195124 6.162683 6.921913 6.121369 5.437365 6.761163 5.932586 5.121532 4.291388 0.000000 11.209433 4.937253 4.813688 3.368620 4.730329 5.688267 5.432424 3.396327 5.608716 6.811451 6.180901 2.160115 3.796626 7.697205 7.461461 1.083980 9.005523 8.805789 2.150562 9.483260 6.682565 5.853719 4.864150 6.603551 5.835536 5.362179 6.459216 6.970053 6.384315 2.505494 4.881538 7.509736 7.073043 0.000000 2.870484 4.902918 5.740531 9.499471 6.376527 5.410555 4.695993 7.512976 7.197511 3.409432 5.206763 8.004645 8.375899 2.155844 3.869529 9.203561 1.083029 3.405744 9.854876 2.152920 4.891857 6.081209 5.483103 6.707329 7.867477 7.909861 4.915328 4.540636 6.146560 7.619937 8.310934 2.472150 4.954643 9.756345 0.000000 2.872874 5.793719 6.942473 8.400654 6.850109 5.420940 4.664492 7.380645 7.954018 3.413130 7.257508 8.012388 7.622191 3.874922 2.156949 8.773883 3.406490 1.082982 8.925106 2.154093 5.404551 5.343021 4.697351 7.858332 8.153131 8.901083 7.396520 6.668467 8.275634 8.114430 7.411963 4.956815 2.472784 9.426757 4.298422 0.000000 11.885006 6.227009 6.073464 2.067157 5.366544 6.059200 6.172861 3.833379 6.021668 7.548085 7.486686 3.389535 3.259825 8.688554 7.886179 2.157246 9.945686 9.248322 1.085901 10.177238 7.097020 5.772715 5.441276 7.090663 5.785079 5.973148 8.036898 8.043857 7.670173 4.299462 4.116416 8.712195 7.222504 2.490271 10.835989 9.678637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7369640 0.1389825 0.1281208 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= 1.28D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.87D-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= 563 563 563 563 563 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09626563870 -1265.09626564 1 1.260444767512e+03 -6.196878329688e+03 2.055433312729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 4.5472 272.66 0.0334 0.000 76 77 0.69702 -1264.92915822 2 Singlet-A 4.7996 258.32 0.0246 0.000 76 78 0.65816 76 79 0.13491 76 80 -0.13795 3 Singlet-A 4.8351 256.43 0.0265 0.000 76 78 -0.10897 76 79 0.64673 76 80 0.21216 4 Singlet-A 4.9091 252.56 0.0410 0.000 76 78 0.16874 76 79 -0.18792 76 80 0.64702 5 Singlet-A 5.0075 247.60 0.0058 0.000 72 77 -0.11128 73 77 0.67519 73 79 -0.10730 6 Singlet-A 5.2212 237.46 0.0046 0.000 72 78 -0.22902 72 79 0.19375 72 80 -0.12259 75 78 0.37922 75 79 0.42933 76 78 0.11473 76 79 0.12282 7 Singlet-A 5.2974 234.05 0.0005 0.000 73 78 -0.29549 73 79 0.14884 73 80 0.60277 8 Singlet-A 5.3110 233.45 0.0840 0.000 71 80 -0.20081 74 77 -0.40937 75 77 0.49264 9 Singlet-A 5.4902 225.83 0.0157 0.000 71 80 0.13682 74 77 0.45976 75 77 0.47467 75 78 -0.11001 10 Singlet-A 5.6152 220.80 0.1954 0.000 72 78 0.13192 72 79 0.15263 74 77 0.10284 75 78 0.47818 75 79 -0.42682 76 81 0.13568 PT43383.500S Tue Nov 23 08:11:32 2021 GINC-DUBNIO PAULAPLA 23-Nov-2021 0 Electronic spectrum pyrisoxazole_RR CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0962656 RMSD=4.320e-09 PG=C01[X(C16H17Cl1N2O1)] 0 -5.955584916 -1.0303248888 0.3698908244 0 0.4760919564 1.0441624177 0.8727178071 0 1.3459008712 1.7790652705 -0.0383572022 0 4.5350247846 -1.8954678635 -0.3070781398 0 1.8611509402 0.7318514961 -0.9582926085 0 0.6290504301 -0.1815859722 -1.1452012225 0 0.0503117922 -0.21501097 0.2707734494 0 2.9949648235 -0.0274952796 -0.2531337459 0 2.3774751136 1.3276043995 -2.2725421784 0 -1.4477817028 -0.386641949 0.3406910489 0 0.542062692 2.8369963963 -0.6531617368 0 3.5363801038 0.3803217481 0.9652400138 0 3.5379144644 -1.1780185023 -0.8372891652 0 -2.3210629797 0.7014408948 0.2658412455 0 -1.9827393271 -1.6748875775 0.4386738418 0 4.5733686542 -0.35685676 1.5323592127 0 -3.70158869 0.5123135396 0.275743826 0 -3.3601444155 -1.883975994 0.4417236308 0 5.0408024072 -1.4826964202 0.8638368488 0 -4.2040911102 -0.7817620365 0.3586820744 0 -0.0733727712 0.2785399468 -1.843149047 0 0.8742116326 -1.1780215854 -1.5091404279 0 0.5296518329 -1.0144723123 0.8445315303 0 1.5757184509 1.7983356616 -2.8433902874 0 2.8049802158 0.5353532028 -2.8892639448 0 3.1607097981 2.0653329804 -2.08027593 0 0.0911947457 3.4153368707 0.1537881105 0 -0.2513317479 2.4764212029 -1.3195208723 0 1.2082623689 3.5000920895 -1.2073110603 0 3.1451084493 1.2600504248 1.4587793926 0 3.1508116919 -1.5429661564 -1.7841693189 0 -1.9256939314 1.7072260837 0.2124986413 0 -1.3193003686 -2.5305239179 0.5121133761 0 5.0109886431 -0.0640906319 2.4798765067 0 -4.3733453104 1.3602238601 0.22336045 0 -3.7665229322 -2.8851429786 0.5150118212 0 5.8481526263 -2.0785970052 1.2788903633 Gaussian 16 23-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RR CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1615.9478874293 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 -0.0414554422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.776636 0.000000 7.833967 1.458323 0.000000 10.547969 5.148619 4.872876 0.000000 8.122235 2.317008 1.486076 3.804798 0.000000 6.809793 2.365978 2.362865 4.347008 1.545113 0.000000 6.061795 1.459158 2.398010 4.823951 2.384594 1.530046 0.000000 9.028077 2.959850 2.455443 2.421573 1.536031 2.533195 2.996769 0.000000 9.054401 3.686225 2.501908 4.348133 1.532568 2.570125 3.776745 2.509103 0.000000 4.553622 2.455920 3.555085 6.204042 3.726583 2.561866 1.509513 4.496622 4.939658 0.000000 7.630350 2.355189 1.464021 6.201592 2.502945 3.059658 3.226488 3.792369 2.875656 3.916512 0.000000 9.614664 3.132828 2.786017 2.792007 2.574868 3.636244 3.604078 1.394231 3.567021 5.081355 4.197667 0.000000 9.571083 4.151743 3.766638 1.337941 2.544363 3.090174 3.783987 1.399906 3.112028 5.183732 5.012921 2.382759 0.000000 4.027355 2.882678 3.834115 7.353782 4.357791 3.387321 2.542307 5.390810 5.376963 1.397193 3.688177 5.907784 6.251150 0.000000 4.025381 3.691541 4.820497 6.563997 4.745461 3.400008 2.508531 5.288671 5.947867 1.398341 5.284300 5.912854 5.687933 2.406506 0.000000 10.614318 4.380144 4.176824 2.398400 3.839890 4.770503 4.697847 2.405789 4.704958 6.138014 5.588258 1.392983 2.713246 7.089235 6.776128 0.000000 2.732965 4.253499 5.213489 8.601098 5.702203 4.610316 3.821751 6.739060 6.641798 2.427341 4.927027 7.271934 7.517079 1.393456 2.786546 8.414836 0.000000 2.733165 4.845251 5.982910 7.930607 6.005375 4.618456 3.800774 6.657084 7.113492 2.430915 6.222023 7.277580 7.051061 2.791954 1.393188 8.152436 2.426177 0.000000 11.016767 5.217440 5.010523 1.340609 4.281888 5.019231 5.183025 2.747851 4.982768 6.601268 6.418698 2.396749 2.290269 7.702280 7.039023 1.390299 8.986396 8.421111 0.000000 1.769079 5.049985 6.125185 8.834915 6.388475 5.097169 4.292887 7.264272 7.395254 2.784544 6.053529 7.850684 7.843852 2.398813 2.395512 8.865769 1.390690 1.390690 9.285179 0.000000 6.419587 2.874721 2.742843 5.321950 2.175050 1.091900 2.174295 3.469366 2.700291 2.664700 2.887998 4.574683 4.021780 3.111076 3.559252 5.778407 4.208124 4.549724 6.048513 4.799493 0.000000 7.085104 3.281745 3.336174 3.919341 2.219256 1.088779 2.185016 2.720084 3.020057 3.072428 4.118664 3.954508 2.747125 4.110075 3.493283 4.858888 5.194323 4.715296 4.804615 5.425398 1.769477 0.000000 6.502602 2.059524 3.041317 4.259738 2.841252 2.159309 1.094579 2.873458 4.314617 2.135010 4.132439 3.316691 3.450350 3.377250 2.629254 4.154180 4.534092 4.006096 4.535426 4.764297 3.042885 2.384374 0.000000 8.662969 3.948090 2.814498 5.369782 2.184595 2.774908 4.009794 3.472369 1.090995 4.904493 2.635216 4.512275 4.090640 5.104449 5.958007 5.725203 6.263611 6.979551 6.042807 7.093403 2.455558 3.336321 4.754673 0.000000 9.477391 4.453663 3.435608 3.945837 2.158258 2.879310 4.258765 2.702235 1.091223 5.419287 3.926641 3.926345 2.771901 6.021511 6.235591 4.844996 7.235554 7.413325 4.812192 7.836519 3.073309 2.927159 4.638998 1.763041 0.000000 9.934447 4.119482 2.746800 4.552023 2.173907 3.511739 4.516855 2.783137 1.093008 5.754255 3.080492 3.500794 3.493799 6.116723 6.840280 4.573154 7.419827 8.029886 4.979062 8.264064 3.702452 4.009192 4.996215 1.779278 1.766874 0.000000 7.508272 2.507484 2.070892 6.940077 3.401553 3.861932 3.632462 4.522229 3.933546 4.105901 1.090380 4.662518 5.827609 3.632737 5.503885 6.018288 4.777826 6.330669 6.999537 6.008918 3.722141 4.947463 4.504729 3.715048 4.991904 4.029327 0.000000 6.905786 2.717797 2.163062 6.561072 2.763439 2.805434 3.140674 4.236180 3.023021 3.519222 1.097052 4.894949 5.286385 3.154000 4.829326 6.280001 4.278652 5.637354 6.960485 5.390402 2.266393 3.828545 4.180837 2.473882 3.946249 3.519910 1.780316 0.000000 8.621656 3.300634 2.085025 6.402330 2.855071 3.727479 4.162640 4.067755 2.687281 4.955561 1.091146 4.457923 5.239171 4.739068 6.298585 5.805669 5.935732 7.251058 6.618625 7.076735 3.524951 4.699727 5.005184 2.389091 3.764060 2.575394 1.762843 1.786311 0.000000 9.447440 2.741117 2.397487 3.873941 2.787432 3.897381 3.628351 2.147315 3.810064 5.005633 3.704443 1.081941 3.372003 5.622648 5.995773 2.158641 6.988272 7.296411 3.386779 7.706487 4.714310 4.462030 3.520137 4.611009 4.421126 3.629550 3.959122 4.553495 3.984620 0.000000 9.371725 4.572353 4.164307 2.054775 2.742279 2.936140 3.949602 2.159863 3.012762 5.196073 5.221956 3.377418 1.086102 6.259498 5.595693 3.798669 7.444650 6.889371 3.253864 7.698431 3.703610 2.322011 3.749647 3.842807 2.379127 3.620442 6.140171 5.286393 5.434952 4.286450 0.000000 4.874318 2.577619 3.281984 7.415541 4.081948 3.455095 2.757352 5.238221 4.983654 2.151538 2.848784 5.671115 6.267193 1.082019 3.390148 6.945523 2.141406 3.873877 7.689728 3.377503 3.114149 4.373576 3.719655 4.648295 5.776980 5.590757 2.643658 2.396296 3.879679 5.240822 6.349909 0.000000 4.875034 4.016448 5.096948 5.945376 4.787531 3.472790 2.701052 5.046151 6.025414 2.154559 5.799380 5.679435 5.219453 3.392606 1.085200 6.363119 3.871696 2.141967 6.455429 3.376940 3.871749 3.275092 2.414030 6.195124 6.162683 6.921913 6.121369 5.437365 6.761163 5.932586 5.121532 4.291388 0.000000 11.209433 4.937253 4.813688 3.368620 4.730329 5.688267 5.432424 3.396327 5.608716 6.811451 6.180901 2.160115 3.796626 7.697205 7.461461 1.083980 9.005523 8.805789 2.150562 9.483260 6.682565 5.853719 4.864150 6.603551 5.835536 5.362179 6.459216 6.970053 6.384315 2.505494 4.881538 7.509736 7.073043 0.000000 2.870484 4.902918 5.740531 9.499471 6.376527 5.410555 4.695993 7.512976 7.197511 3.409432 5.206763 8.004645 8.375899 2.155844 3.869529 9.203561 1.083029 3.405744 9.854876 2.152920 4.891857 6.081209 5.483103 6.707329 7.867477 7.909861 4.915328 4.540636 6.146560 7.619937 8.310934 2.472150 4.954643 9.756345 0.000000 2.872874 5.793719 6.942473 8.400654 6.850109 5.420940 4.664492 7.380645 7.954018 3.413130 7.257508 8.012388 7.622191 3.874922 2.156949 8.773883 3.406490 1.082982 8.925106 2.154093 5.404551 5.343021 4.697351 7.858332 8.153131 8.901083 7.396520 6.668467 8.275634 8.114430 7.411963 4.956815 2.472784 9.426757 4.298422 0.000000 11.885006 6.227009 6.073464 2.067157 5.366544 6.059200 6.172861 3.833379 6.021668 7.548085 7.486686 3.389535 3.259825 8.688554 7.886179 2.157246 9.945686 9.248322 1.085901 10.177238 7.097020 5.772715 5.441276 7.090663 5.785079 5.973148 8.036898 8.043857 7.670173 4.299462 4.116416 8.712195 7.222504 2.490271 10.835989 9.678637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7369640 0.1389825 0.1281208 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= 1.06D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.57D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1042 1042 1042 1042 1042 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.10093285506 -1265.15444821400 -0.053515358938 -1265.15441599720 0.000032216799 -1265.15473795115 -0.000321953951 -1265.15476260042 -0.000024649271 -1265.15476639610 -0.000003795679 -1265.15476665751 -0.000000261412 -1265.15476667537 -0.000000017861 -1265.15476667639 -0.000000001020 -1265.15476667635 0.000000000043 -1265.15476667632 0.000000000031 -1265.15476667632 -0.000000000004 -1265.15476668 12 1.260179426375e+03 -6.196945398858e+03 2.055707221998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603750639 LenY= 6602623857 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. PT41482.200S Tue Nov 23 08:55:01 2021 GINC-DUBNIO PAULAPLA 23-Nov-2021 0 Single Point pyrisoxazole_RRCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1547667 RMSD=3.798e-09 Dipole=0.2944188,0.8229319,-0.8923108 Quadrupole=-14.617646,7.7560925,6.8615534,3.8861806,4.5947707,-5.0009683 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.955584916 -1.0303248888 0.3698908244 0 0.4760919564 1.0441624177 0.8727178071 0 1.3459008712 1.7790652705 -0.0383572022 0 4.5350247846 -1.8954678635 -0.3070781398 0 1.8611509402 0.7318514961 -0.9582926085 0 0.6290504301 -0.1815859722 -1.1452012225 0 0.0503117922 -0.21501097 0.2707734494 0 2.9949648235 -0.0274952796 -0.2531337459 0 2.3774751136 1.3276043995 -2.2725421784 0 -1.4477817028 -0.386641949 0.3406910489 0 0.542062692 2.8369963963 -0.6531617368 0 3.5363801038 0.3803217481 0.9652400138 0 3.5379144644 -1.1780185023 -0.8372891652 0 -2.3210629797 0.7014408948 0.2658412455 0 -1.9827393271 -1.6748875775 0.4386738418 0 4.5733686542 -0.35685676 1.5323592127 0 -3.70158869 0.5123135396 0.275743826 0 -3.3601444155 -1.883975994 0.4417236308 0 5.0408024072 -1.4826964202 0.8638368488 0 -4.2040911102 -0.7817620365 0.3586820744 0 -0.0733727712 0.2785399468 -1.843149047 0 0.8742116326 -1.1780215854 -1.5091404279 0 0.5296518329 -1.0144723123 0.8445315303 0 1.5757184509 1.7983356616 -2.8433902874 0 2.8049802158 0.5353532028 -2.8892639448 0 3.1607097981 2.0653329804 -2.08027593 0 0.0911947457 3.4153368707 0.1537881105 0 -0.2513317479 2.4764212029 -1.3195208723 0 1.2082623689 3.5000920895 -1.2073110603 0 3.1451084493 1.2600504248 1.4587793926 0 3.1508116919 -1.5429661564 -1.7841693189 0 -1.9256939314 1.7072260837 0.2124986413 0 -1.3193003686 -2.5305239179 0.5121133761 0 5.0109886431 -0.0640906319 2.4798765067 0 -4.3733453104 1.3602238601 0.22336045 0 -3.7665229322 -2.8851429786 0.5150118212 0 5.8481526263 -2.0785970052 1.2788903633