Gaussian 16 GINC-CIBELES2-317 PAULAPLA Optimization simeconazole CONF55 water EM64L-G16RevC.01 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 78 78 568 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H20FN3OSi)] C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 273.2532031999998 0 1 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589958/Gau-8441.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589958/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF55/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization simeconazole CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9039 1.8851 1.8819 1.8849 1.3438 1.4112 0.9627 1.3369 1.4432 1.3335 1.308 1.3115 1.3451 1.5295 1.0971 1.0939 1.5492 1.5191 1.0882 1.0903 1.0907 1.0923 1.0925 1.0904 1.0915 1.0928 1.0921 1.0921 1.0921 1.3937 1.3908 1.3855 1.0827 1.3889 1.0799 1.3805 1.0819 1.3785 1.0821 1.0782 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 111.1323 113.2244 104.7938 109.8421 108.758 108.8739 109.2071 122.6633 109.5531 127.584 102.3536 101.8943 118.6531 106.1861 107.5691 109.3819 109.7316 104.3495 110.761 108.3054 108.0543 112.0081 111.1071 106.4124 113.0159 107.8603 107.586 111.1577 109.4304 107.5849 112.5574 110.318 111.7364 107.2238 107.7382 107.001 112.5748 111.7295 109.9901 107.4273 107.5042 107.3806 111.4101 111.5323 111.6571 107.334 107.3328 107.3317 119.7646 121.919 118.3148 121.4513 120.5991 117.9475 121.074 120.7386 118.183 118.4934 120.7722 120.7344 118.8245 120.6078 120.5675 110.6735 123.0268 126.2817 118.9939 119.1678 121.8382 115.5224 121.3859 123.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 65.036 -58.4951 -169.7548 -59.1476 177.3213 66.0616 -177.6636 58.8053 -52.4545 -72.4426 167.8407 48.9412 53.638 -66.0787 175.0219 172.6993 52.9826 -65.9169 69.0321 -51.9554 -171.1098 -55.852 -176.8395 64.0061 -174.8421 64.1704 -54.984 -177.5539 62.5292 -57.5536 -58.6402 -178.5572 61.3601 61.0256 -58.8913 -178.9741 -32.7697 90.4282 -154.6829 175.7359 0.5131 -91.0096 32.2814 148.0736 83.307 -153.402 -37.6098 -0.5813 -179.1229 -175.5056 5.9529 -0.3016 179.5196 0.3636 178.8467 -0.0298 -179.8477 -56.536 -177.5679 63.5704 65.4002 -55.6318 -174.4934 179.3098 58.2778 -60.5838 -57.4361 -178.8837 62.4279 65.0045 -56.4431 -175.1314 -173.3964 65.1559 -53.5324 178.2922 -2.1835 56.5925 -123.8832 -65.5788 113.9456 -179.8599 -0.3979 0.5988 -179.9393 179.7678 0.5426 -0.7013 -179.9264 -0.0997 179.7738 -179.5755 0.2981 0.305 -179.5439 179.5494 -0.2995 179.8013 -0.3196 -0.0723 179.8068 -179.9022 0.2189 -0.0532 -179.9321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 588 A 568 A 894 588 1750.2934288101 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.17D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.37D-07 NBFU= 567 Berny optimization. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00178 0.00382 0.00484 0.00656 0.00678 0.00965 0.00980 0.01284 0.01624 0.01832 0.02189 0.02223 0.02233 0.02273 0.02301 0.02315 0.02338 0.02362 0.02652 0.02661 0.03477 0.04096 0.04429 0.04658 0.04747 0.05271 0.05372 0.05517 0.05732 0.05783 0.05837 0.05907 0.05929 0.05992 0.06004 0.06092 0.07538 0.08217 0.09419 0.09640 0.12713 0.13279 0.14188 0.14311 0.15251 0.15688 0.15836 0.15945 0.15984 0.15996 0.15999 0.16000 0.16001 0.16002 0.16006 0.16010 0.16014 0.16029 0.16052 0.16406 0.17806 0.19402 0.19934 0.20417 0.20454 0.20604 0.21906 0.22218 0.23237 0.23838 0.24026 0.24229 0.24998 0.25811 0.26609 0.27441 0.30918 0.31978 0.33024 0.34131 0.34389 0.34476 0.34540 0.34553 0.34570 0.34576 0.34632 0.34704 0.34799 0.34810 0.35084 0.35194 0.35683 0.35731 0.35759 0.36079 0.36163 0.36233 0.37850 0.39906 0.43209 0.43863 0.47131 0.47929 0.49003 0.49384 0.49931 0.51890 0.54386 0.54782 0.55367 0.60800 0.62176 -5.53430905e-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 R40 R41 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 A69 A70 A71 A72 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 D101 D102 D103 D104 D105 3.60632 3.56125 3.56290 3.56394 2.58441 2.71832 1.82328 2.57583 2.75371 2.53890 2.49742 2.51027 2.57316 2.91018 2.07379 2.06966 2.93928 2.88892 2.05493 2.06024 2.06630 2.07044 2.06892 2.06588 2.06829 2.07064 2.06953 2.06968 2.06931 2.64815 2.63957 2.62999 2.04697 2.63759 2.04204 2.61672 2.04642 2.61174 2.04668 2.03673 2.03881 1.94563 1.95092 1.83868 1.91119 1.91262 1.90308 1.89764 2.13180 1.90849 2.23711 1.79260 1.79021 2.08515 1.86826 1.86787 1.88603 1.89954 1.84282 1.92270 1.87452 1.88652 1.95657 1.94266 1.87799 1.97185 1.86968 1.88250 1.94068 1.89494 1.90240 1.94206 1.92328 1.94370 1.88508 1.88495 1.88261 1.95345 1.94010 1.91690 1.88425 1.88508 1.88173 1.93588 1.93887 1.93979 1.88168 1.88307 1.88214 2.08921 2.12193 2.07131 2.11476 2.10024 2.06796 2.11179 2.09457 2.07669 2.06265 2.12173 2.09876 2.06523 2.11969 2.09825 1.92894 2.14278 2.21131 2.07000 2.07259 2.14060 2.00447 2.12482 2.15386 0.88899 -1.25904 3.05516 -1.25645 2.87870 0.90972 2.96219 0.81415 -1.15483 -1.19069 3.00193 0.91340 0.97730 -1.11326 3.08139 3.06400 0.97344 -1.11509 1.19171 -0.91684 -2.99780 -0.97320 -3.08174 1.12049 -3.06575 1.10889 -0.97207 3.12180 1.02925 -1.06648 -1.06627 3.12437 1.02864 1.02540 -1.06714 3.12031 -0.58090 1.55459 -2.70692 3.04436 0.00944 -1.65395 0.48910 2.53473 1.35950 -2.78063 -0.73501 -0.01106 -3.13536 -3.03772 0.12116 -0.00505 3.12886 0.00738 3.13085 -0.00127 -3.13504 -1.12386 3.07299 0.96851 1.01546 -1.07087 3.10783 3.00853 0.92220 -1.18228 -1.12782 3.05236 0.95954 0.98651 -1.11650 3.07386 3.12807 1.02506 -1.06776 -3.09967 0.08384 1.06984 -2.02983 -1.08027 2.10325 -3.09394 0.02449 0.00694 3.12537 3.09153 -0.03185 -0.00856 -3.13194 0.00001 3.13130 -3.11883 0.01245 0.00318 -3.13303 3.12674 -0.00946 3.13472 -0.00572 0.00330 -3.13715 -3.13629 0.00416 -0.00002 3.14043 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00001 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 -0.00000 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-0.00005 -0.00025 -0.00019 0.00005 -0.00015 -0.00009 0.00019 -0.00001 0.00005 -0.00026 -0.00015 -0.00019 -0.00012 -0.00002 -0.00006 -0.00032 -0.00022 -0.00026 0.00016 0.00036 0.00024 0.00044 0.00037 0.00057 0.00019 0.00021 -0.00000 0.00002 -0.00017 -0.00017 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00000 -0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00008 -0.00011 0.00001 -0.00000 0.00003 0.00005 0.00003 0.00000 0.00001 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00007 -0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00009 0.00002 0.00002 0.00005 0.00002 0.00014 -0.00005 -0.00002 -0.00011 0.00003 0.00003 -0.00003 -0.00001 -0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00007 -0.00006 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00004 -0.00005 -0.00002 0.00000 0.00001 -0.00015 -0.00019 -0.00022 -0.00013 -0.00017 -0.00021 -0.00010 -0.00015 -0.00018 0.00031 0.00031 0.00029 0.00031 0.00031 0.00029 0.00030 0.00030 0.00028 0.00049 0.00044 0.00046 0.00044 0.00040 0.00041 0.00043 0.00039 0.00040 -0.00041 -0.00042 -0.00040 -0.00034 -0.00035 -0.00033 -0.00037 -0.00038 -0.00037 -0.00056 -0.00049 -0.00040 0.00002 0.00005 -0.00006 -0.00012 -0.00015 -0.00010 -0.00016 -0.00018 -0.00017 0.00004 -0.00014 0.00007 0.00010 -0.00007 0.00022 -0.00001 -0.00020 -0.00003 0.00004 -0.00013 -0.00008 0.00009 -0.00009 -0.00003 0.00017 -0.00000 0.00005 -0.00004 0.00001 0.00001 0.00006 0.00011 0.00011 -0.00007 -0.00002 -0.00003 0.00015 0.00023 0.00023 0.00031 0.00031 0.00039 0.00009 0.00011 0.00001 0.00003 -0.00009 -0.00009 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 3.60627 3.56123 3.56290 3.56394 2.58432 2.71822 1.82329 2.57583 2.75373 2.53895 2.49745 2.51027 2.57317 2.91022 2.07379 2.06966 2.93928 2.88894 2.05494 2.06025 2.06631 2.07044 2.06892 2.06589 2.06830 2.07065 2.06954 2.06968 2.06931 2.64815 2.63957 2.62998 2.04698 2.63760 2.04204 2.61675 2.04642 2.61175 2.04668 2.03673 2.03881 1.94569 1.95090 1.83864 1.91115 1.91265 1.90308 1.89767 2.13180 1.90848 2.23711 1.79261 1.79024 2.08513 1.86829 1.86777 1.88606 1.89956 1.84287 1.92271 1.87466 1.88648 1.95655 1.94254 1.87803 1.97188 1.86965 1.88249 1.94063 1.89500 1.90240 1.94207 1.92328 1.94369 1.88507 1.88493 1.88264 1.95348 1.94017 1.91683 1.88423 1.88507 1.88171 1.93592 1.93887 1.93977 1.88167 1.88307 1.88214 2.08926 2.12189 2.07129 2.11475 2.10027 2.06793 2.11180 2.09459 2.07666 2.06269 2.12169 2.09875 2.06525 2.11966 2.09826 1.92892 2.14277 2.21134 2.07002 2.07263 2.14054 2.00445 2.12483 2.15388 0.88885 -1.25923 3.05494 -1.25658 2.87853 0.90951 2.96209 0.81401 -1.15500 -1.19038 3.00224 0.91369 0.97761 -1.11295 3.08168 3.06430 0.97374 -1.11481 1.19219 -0.91639 -2.99734 -0.97275 -3.08134 1.12090 -3.06532 1.10928 -0.97167 3.12139 1.02883 -1.06688 -1.06661 3.12402 1.02830 1.02503 -1.06753 3.11994 -0.58146 1.55410 -2.70733 3.04437 0.00948 -1.65401 0.48898 2.53458 1.35940 -2.78079 -0.73519 -0.01123 -3.13533 -3.03786 0.12123 -0.00495 3.12880 0.00760 3.13084 -0.00147 -3.13507 -1.12382 3.07286 0.96843 1.01554 -1.07096 3.10779 3.00870 0.92220 -1.18223 -1.12786 3.05237 0.95955 0.98657 -1.11639 3.07397 3.12799 1.02503 -1.06779 -3.09952 0.08408 1.07007 -2.02952 -1.07996 2.10364 -3.09385 0.02459 0.00695 3.12540 3.09144 -0.03194 -0.00856 -3.13195 0.00002 3.13130 -3.11885 0.01244 0.00317 -3.13302 3.12673 -0.00945 3.13470 -0.00574 0.00328 -3.13717 -3.13626 0.00418 -0.00001 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001709 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.625556e-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 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9084 1.8845 1.8854 1.886 1.3676 1.4385 0.9648 1.3631 1.4572 1.3435 1.3216 1.3284 1.3617 1.54 1.0974 1.0952 1.5554 1.5287 1.0874 1.0902 1.0934 1.0956 1.0948 1.0932 1.0945 1.0957 1.0951 1.0952 1.095 1.4013 1.3968 1.3917 1.0832 1.3958 1.0806 1.3847 1.0829 1.3821 1.0831 1.0778 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 111.4762 111.7792 105.3484 109.5031 109.5852 109.0382 108.7265 122.1433 109.3482 128.1768 102.7085 102.5717 119.4705 107.0434 107.0209 108.0616 108.8357 105.5859 110.1624 107.4022 108.0898 112.1035 111.3061 107.6011 112.9789 107.1246 107.8594 111.1926 108.5722 108.9997 111.2719 110.1956 111.3658 108.0071 107.9994 107.8659 111.9243 111.1595 109.8301 107.9594 108.0069 107.815 110.9175 111.0893 111.142 107.8125 107.8922 107.8386 119.703 121.5775 118.677 121.1668 120.3351 118.4853 120.9965 120.0102 118.9853 118.1812 121.566 120.2501 118.3291 121.4494 120.2209 110.5202 122.7724 126.699 118.6022 118.7505 122.6473 114.8478 121.7434 123.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 50.9356 -72.1377 175.0481 -71.9894 164.9373 52.1231 169.7209 46.6476 -66.1666 -68.2217 171.998 52.334 55.9952 -63.7851 176.5509 175.5542 55.7739 -63.8901 68.2797 -52.5308 -171.7613 -55.76 -176.5704 64.1991 -175.6547 63.5348 -55.6957 178.8657 58.9718 -61.1049 -61.0928 179.0132 58.9365 58.7511 -61.1428 178.7805 -33.2829 89.0715 -155.0954 174.4288 0.5408 -94.7645 28.0234 145.2293 77.8935 -159.3186 -42.1127 -0.6337 -179.6432 -174.0484 6.9421 -0.2895 179.2706 0.4231 179.3843 -0.0726 -179.6245 -64.3927 176.0695 55.4915 58.1813 -61.3565 178.0655 172.3763 52.8384 -67.7395 -64.6192 174.8873 54.9775 56.5227 -63.9708 176.1194 179.225 58.7315 -61.1783 -177.5982 4.8039 61.2971 -116.3008 -61.895 120.5071 -177.27 1.4029 0.3975 179.0704 177.1316 -1.825 -0.4903 -179.4468 0.0009 179.4101 -178.696 0.7133 0.182 -179.5092 179.149 -0.5421 179.6064 -0.3279 0.1891 -179.7452 -179.6961 0.2382 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439818782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.519526 0.000000 3.280288 6.236073 0.000000 4.836127 7.674858 2.860170 0.000000 5.039742 8.539959 3.852518 1.336875 0.000000 6.182112 9.701382 4.137398 2.175548 2.244193 0.000000 1.903853 6.334723 2.420939 3.066234 3.296589 4.709857 0.000000 2.959169 5.634044 1.411157 2.496282 3.321428 4.350801 1.529514 0.000000 4.334507 6.244888 2.401010 1.443206 2.439808 3.574439 2.552557 1.549250 0.000000 1.885097 7.560219 3.268922 5.316074 5.651756 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2.491708 5.619474 6.853189 6.624254 4.592281 5.464008 5.276718 6.719507 6.568762 0.000000 5.358950 1.343768 4.929886 6.369536 7.239882 8.390436 5.037180 4.290313 4.949986 6.409479 4.245134 6.801987 2.771463 2.377101 2.382332 1.380526 1.378475 7.174181 0.000000 5.832184 9.663807 4.434266 2.060663 1.308004 1.345130 4.271660 4.267551 3.455993 6.093070 7.394747 6.304575 5.680662 6.261784 6.670420 7.615200 7.959461 2.063146 8.348498 0.000000 2.447997 7.398732 2.721315 2.706426 2.626664 3.974485 1.097073 2.157941 2.752692 3.257849 4.056371 3.111854 3.457693 4.026640 4.535649 5.369473 5.764727 3.548093 6.087183 3.426691 0.000000 2.465489 6.201802 3.357686 3.418805 3.424895 5.230811 1.093918 2.160055 2.777676 4.034583 3.387098 3.076630 2.759973 2.746083 4.053064 4.014394 5.007274 4.581365 4.967311 4.574220 1.730632 0.000000 4.626563 6.153518 3.351605 2.056820 2.571152 4.200840 2.788566 2.191236 1.088250 5.721218 5.333997 5.584602 2.744715 2.785326 3.974342 4.020011 4.926701 3.294942 4.922138 3.783625 3.056160 2.568482 0.000000 5.124227 5.997469 2.669037 2.054867 3.248579 3.909359 3.485624 2.170898 1.090313 5.749709 5.730287 6.486408 2.623080 3.267377 3.334684 4.324019 4.376458 2.672817 4.767815 4.081367 3.769179 3.748365 1.757845 0.000000 2.514082 7.136537 2.854224 5.334247 5.910988 6.161642 3.468180 3.614876 5.023192 1.090682 3.269687 4.028938 4.115083 5.227190 4.051215 6.087832 5.103751 5.502646 6.010282 6.335534 3.737599 4.453611 5.761427 5.474551 0.000000 2.485302 8.100410 4.331670 6.387057 6.650754 7.125593 4.057877 4.765196 6.173418 1.092318 3.337772 3.205196 5.288614 6.134768 5.429671 6.970726 6.352510 6.682297 7.044771 7.060902 4.193944 4.856998 6.738235 6.819797 1.757352 0.000000 2.504479 8.389556 3.342902 4.978040 5.187953 5.443580 3.266946 3.908211 5.073512 1.092464 4.039608 3.335105 4.881645 5.863391 5.245258 6.951633 6.434313 5.133634 7.174896 5.428612 3.028953 4.225449 5.740309 5.765992 1.763266 1.756263 0.000000 2.511217 4.516248 3.805360 6.047217 6.661344 7.690145 3.482004 3.581712 5.050815 3.286251 1.090425 4.030109 2.932405 3.386826 2.810051 3.701075 3.172586 6.740708 3.583138 7.579047 4.436925 3.852493 5.346491 5.426851 3.099934 3.635267 4.282101 0.000000 2.500776 4.734409 4.648596 6.193696 6.524619 7.997415 3.335348 3.917333 5.183036 4.040193 1.091473 3.319456 3.326025 3.120562 3.796220 3.431320 4.056778 7.150941 3.873617 7.591381 4.307504 3.207175 5.135875 5.762575 4.276429 4.342941 4.907491 1.758762 0.000000 2.478324 5.825767 5.032504 7.035362 7.375283 8.544849 4.087038 4.750938 6.216788 3.314492 1.092843 3.216133 4.404783 4.622675 4.538565 4.950459 4.867979 7.784790 5.049597 8.256748 4.867369 4.317743 6.400597 6.796974 3.580545 3.201636 4.329293 1.760732 1.760184 0.000000 2.499684 8.343443 5.691871 6.812677 6.613334 7.877366 3.979058 5.337771 6.530301 3.268290 3.288823 1.092071 5.780166 5.989001 6.453855 6.802047 7.216899 7.564117 7.355455 7.284030 4.117455 4.112864 6.625942 7.443976 4.252326 3.030638 3.642295 4.278015 3.650011 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5.791847 1.396798 2.406949 0.000000 4.815239 2.366631 4.833008 5.747414 6.356025 7.900401 4.378902 3.824878 4.341114 5.802109 3.860491 6.332661 2.432970 1.391730 2.792117 0.000000 4.831370 2.366173 4.109165 6.101996 7.068287 8.008678 4.748424 3.839796 4.746061 4.976903 4.137814 6.669455 2.430472 2.788271 1.395755 2.427420 0.000000 5.502708 8.670669 3.125833 1.343527 2.208277 1.328378 3.858923 3.303285 2.519655 5.763392 6.898741 6.293838 4.664120 5.492643 5.452807 6.806143 6.776905 0.000000 5.186955 1.367610 4.953628 6.445454 7.243527 8.515656 5.030339 4.298755 5.016634 5.759463 4.153351 6.881194 2.770996 2.382134 2.385172 1.384709 1.382073 7.329295 0.000000 5.843924 9.737797 4.605253 2.096929 1.321578 1.361656 4.191294 4.317590 3.500170 6.536399 7.303763 6.047415 5.729508 6.216767 6.809086 7.592936 8.092107 2.099072 8.398765 0.000000 2.464521 7.412067 2.659323 2.658444 2.743892 3.740211 1.097402 2.150311 2.793300 3.402028 4.036875 3.039279 3.466988 4.107892 4.472193 5.431097 5.715759 3.300819 6.081305 3.380169 0.000000 2.462733 6.302001 3.373694 3.230859 3.206547 4.922971 1.095217 2.158747 2.737022 4.043719 3.238345 3.210609 2.825318 2.870335 4.086413 4.132273 5.061374 4.329365 5.045345 4.287732 1.746323 0.000000 4.653323 6.176299 3.367893 2.058904 2.560750 4.226796 2.860911 2.196505 1.087424 5.720623 5.221510 5.727727 2.725712 2.732124 3.994772 3.993131 4.952780 3.324124 4.918740 3.798892 3.217236 2.593212 0.000000 5.143203 6.219209 2.601180 2.070381 3.272692 3.970751 3.493863 2.165192 1.090234 5.644007 5.847131 6.502812 2.707811 3.354133 3.490432 4.468897 4.575441 2.727816 4.950530 4.135302 3.754102 3.751187 1.772862 0.000000 2.498446 6.182877 2.887579 5.548362 6.300921 6.630524 3.424785 3.454532 4.960221 1.093439 3.262413 4.036519 3.584215 4.686198 3.249670 5.362428 4.154231 5.781575 5.106557 6.859870 3.860887 4.360003 5.630474 5.303898 0.000000 2.485452 7.319041 4.320346 6.568673 7.035395 7.420708 4.074058 4.682112 6.177432 1.095629 3.311547 3.246534 4.944683 5.809129 4.827802 6.465537 5.592156 6.818886 6.340450 7.497223 4.332563 4.878690 6.738932 6.722386 1.771074 0.000000 2.500691 7.733805 3.124588 5.211378 5.734712 5.786496 3.297470 3.772149 5.090809 1.094823 4.037365 3.332083 4.515900 5.598039 4.596189 6.546040 5.706301 5.247975 6.559514 6.017692 3.216151 4.303079 5.823435 5.620860 1.770335 1.770605 0.000000 2.507804 4.091754 4.261641 6.096960 6.602168 7.841694 3.442211 3.686417 5.049577 3.270982 1.093218 4.034053 2.893611 3.007443 2.942417 3.173633 3.108592 6.923569 3.196376 7.604260 4.440242 3.637822 5.135021 5.530889 3.077877 3.592687 4.274186 0.000000 2.498486 5.052328 5.026100 6.090005 6.229911 7.818225 3.303492 4.087039 5.208051 4.035265 1.094494 3.314094 3.623663 3.258794 4.241690 3.601323 4.515295 7.099177 4.204441 7.285408 4.223100 3.024926 5.018647 5.940358 4.263183 4.322116 4.902500 1.769441 0.000000 2.481338 5.609767 5.357627 7.039788 7.300509 8.538934 4.075660 4.850925 6.240844 3.309803 1.095734 3.227949 4.447490 4.513537 4.618113 4.745449 4.843614 7.827465 4.885263 8.189827 4.857028 4.210187 6.306598 6.899363 3.588886 3.170152 4.320876 1.770978 1.769852 0.000000 2.496190 8.321638 5.690883 6.729913 6.594712 7.556897 3.992197 5.357006 6.557575 3.302002 3.270295 1.095149 5.817647 6.129304 6.360568 6.905587 7.113233 7.300303 7.336216 7.105590 4.080391 4.208513 6.737790 7.458815 4.287630 3.091650 3.661729 4.265543 3.613252 3.047151 0.000000 2.498560 8.043976 5.421931 5.740956 5.369346 6.719638 3.201473 4.716526 5.619470 4.037702 3.293039 1.095225 5.277989 5.335809 6.168124 6.248165 6.978499 6.523808 6.984840 6.012394 3.272734 3.012859 5.583846 6.631694 4.902580 4.263415 4.327816 4.315902 3.163596 3.533514 1.769941 0.000000 2.499129 8.784486 4.897399 5.452017 5.201153 5.963846 3.221091 4.642485 5.608621 3.287480 4.030600 1.095030 5.536322 6.011353 6.269383 7.069928 7.293351 5.888767 7.619257 5.517884 2.858061 3.552677 5.887543 6.557320 4.309782 3.526171 3.167713 4.905022 4.320319 4.238345 1.770680 1.770138 0.000000 3.316110 7.153178 0.964840 2.868192 3.789770 3.724611 2.431112 1.972638 2.809469 3.047975 4.759216 4.547088 3.208877 4.437003 3.608788 5.626565 4.996031 2.830323 5.820319 4.151819 2.258406 3.448650 3.773831 3.174524 2.969180 4.117118 2.636298 4.717598 5.310810 5.540681 5.352220 5.137140 4.346103 0.000000 4.035634 4.495214 4.115376 4.102545 4.424675 6.245842 2.969618 2.734448 2.899690 5.415229 3.758544 5.235709 2.161112 1.083211 3.394780 2.132661 3.871246 5.337747 3.359332 5.713576 3.874943 2.387784 2.267868 3.443603 5.292089 6.234762 5.925837 3.592691 3.300631 4.818561 6.050044 4.972990 5.804595 4.688258 0.000000 4.070920 4.501361 2.328401 4.914873 6.032044 6.473372 3.841224 2.762463 3.852094 3.686476 4.254873 5.931087 2.151414 3.390957 1.080599 3.872620 2.139528 5.258691 3.362287 6.808871 4.536222 4.559706 4.501308 3.670260 2.768421 4.501733 4.109696 3.497952 4.906774 4.996081 6.464875 6.468631 6.274137 3.171391 4.296333 0.000000 5.519287 2.598542 5.818003 6.413368 6.869052 8.593466 5.090276 4.698360 5.051489 6.683262 4.400396 6.851847 3.421234 2.165069 3.874874 1.082917 3.400974 7.561810 2.144988 8.155926 6.126659 4.642547 4.505467 5.227824 6.325622 7.292254 7.452441 3.846230 3.903843 5.210964 7.400283 6.614168 7.646076 6.572757 2.475437 4.955291 0.000000 5.545654 2.598387 4.735866 6.966533 8.002702 8.767731 5.645111 4.719654 5.656842 5.384426 4.826716 7.395760 3.418051 3.871170 2.167617 3.401318 1.083055 7.514436 2.142423 8.962207 6.568050 6.052154 5.952713 5.386611 4.443387 5.884151 6.115853 3.753626 5.324187 5.370467 7.741460 7.798237 8.009139 5.602236 4.954015 2.484583 4.282298 0.000000 5.792011 8.532434 2.894053 2.129400 3.234757 2.153469 4.297751 3.450694 2.840403 5.756529 7.132890 6.795101 4.665297 5.664202 5.197374 6.888578 6.510042 1.077789 7.219761 3.155559 3.877696 4.919282 3.799956 2.685865 5.603618 6.814481 5.226768 7.019177 7.452471 8.043145 7.739293 7.148469 6.424850 2.711780 5.705207 4.841070 7.731536 7.128353 0.000000 6.457787 10.629780 5.595472 3.137135 2.100212 2.153096 4.918002 5.258450 4.488212 7.232523 7.941017 6.367501 6.660159 7.051085 7.787589 8.422676 9.056329 3.141126 9.301455 1.078891 4.041807 4.899726 4.652215 5.170635 7.668015 8.126269 6.682772 8.348844 7.856462 8.775734 7.400874 6.235269 5.754953 5.077524 6.449436 7.813200 8.914162 9.949467 4.168948 0.000000 C14H20FN3OSi 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322436 0.2086129 0.1659482 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= 584 583 584 584 584 MxSgAt= 40 MxSgA2= 40. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1737.1854344213 40 40 40 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 -0.0434967599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1742.6154673998 40 40 40 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 -0.0443982854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1740.5416549386 40 40 40 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 -0.0440108346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1741.9076029872 40 40 40 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 -0.0442146354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.5259664936 40 40 40 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 -0.0445879985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.9397564255 40 40 40 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 -0.0446481020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.4515843105 40 40 40 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 -0.0446119877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.9344820553 40 40 40 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 -0.0445782617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.7090751525 40 40 40 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 -0.0446759439 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1457332074 40 40 40 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 -0.0447335800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1729993321 40 40 40 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 -0.0447384678 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.2196122170 40 40 40 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 -0.0447477444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.2435814414 40 40 40 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 -0.0447513460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.2081801608 40 40 40 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 -0.0447471431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1670720799 40 40 40 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 -0.0447417607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1632856391 40 40 40 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 -0.0447408389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.13D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.34D-07 NBFU= 567 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= 585 584 584 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.08200307277 -1174.35216150016 -0.270158427388 -1174.67645575834 -0.324294258180 -1174.69388534933 -0.017429590983 -1174.70204362694 -0.008158277616 -1174.70244085708 -0.000397230143 -1174.70247895201 -0.000038094921 -1174.70248116951 -0.000002217502 -1174.70248129554 -0.000000126028 -1174.70248132755 -0.000000032013 -1174.70248132831 -0.000000000756 -1174.70248132841 -0.000000000105 -1174.70248132844 -0.000000000026 -1174.70248132834 0.000000000101 -1174.70248133 14 1.171012816813e+03 -6.254853327172e+03 2.158878637733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. -4.81394616e-01 3.59885428e-01 -2.81524589e-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 38 39 40 14 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002342047 0.001284765 -0.000894783 0.000411110 -0.016046061 -0.002621788 0.000916269 0.002179247 0.015084979 0.003721178 -0.011714337 0.002845172 -0.008368903 0.001910506 -0.016400836 0.003834678 0.012447743 0.008486460 -0.004730327 0.002921568 -0.001822301 -0.000148459 -0.003258735 -0.011342903 0.004557674 -0.005308391 -0.004023680 -0.000246470 -0.000143433 0.000569846 0.000072097 -0.000971953 0.000161733 -0.000669969 0.000187185 -0.000246944 0.000890076 -0.000806374 -0.000218772 -0.000237635 0.002672535 -0.005060035 0.000783603 0.001119728 0.004562478 -0.000322791 -0.001655380 -0.004923899 0.000492365 -0.003489422 0.004316391 0.006841735 -0.009907160 0.011262097 -0.000322926 0.010922279 0.001898618 -0.003846918 0.017331430 -0.004815283 0.000746367 -0.000107504 0.001880322 0.000121129 -0.001127717 0.000037400 -0.001319578 0.000164878 -0.000220449 -0.000511010 -0.000114141 0.002004480 0.001873764 -0.001423976 0.000335738 -0.002482217 -0.000668907 -0.000095526 0.001084497 0.001878454 -0.000721280 0.001356732 -0.000108805 0.001228180 0.000588044 0.000208327 -0.002080968 -0.002153637 0.000490105 0.000690897 -0.001737608 -0.000951701 0.001341468 0.000865920 -0.001157233 -0.001879641 0.001041335 0.002010227 0.000671491 0.000196089 0.002372394 0.000868422 -0.000059959 0.000709292 0.000119206 -0.000145348 0.001573913 0.000213003 -0.000084380 -0.001516284 -0.000377269 0.000035217 -0.001519582 -0.000088847 -0.000643082 -0.000885269 -0.000466504 -0.000056612 0.000497789 -0.000276674 0.017331430 0.004484557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.70622083555 -1174.70622231133 -0.000001475780 -1174.70622231804 -0.000000006711 -1174.70622232525 -0.000000007208 -1174.70622232591 -0.000000000658 -1174.70622232601 -0.000000000097 -1174.70622232592 0.000000000089 -1174.70622232600 -0.000000000077 -1174.70622233 8 1.170476216351e+03 -6.246145897801e+03 2.154834428891e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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) PT118005.400S Thu Jul 29 13:48:01 2021 -3.52638249e-01 3.18489565e-01 -1.41440386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1174.7062223 6.335E-9 9.897E-6 6.2362869,-16.5616655,10.3253786,-6.5888023,-0.3659404,-1.0349492 C01 [X(C14H20F1N3O1Si1)] -0.4036506 -0.26811 -0.1047757 0.000009585 0.000003891 0.000002862 0.000001132 0.000024025 0.000006324 -0.000019088 -0.000023286 -0.000024320 0.000005229 -0.000002417 -0.000019943 0.000002327 -0.000011257 -0.000014494 0.000026910 0.000000394 -0.000007829 -0.000010375 0.000002729 -0.000011541 0.000018385 0.000018483 0.000040770 0.000004045 -0.000012675 -0.000007761 -0.000000440 -0.000001297 -0.000003488 0.000009596 0.000001048 -0.000001000 -0.000002969 -0.000001219 -0.000002258 -0.000003904 -0.000001893 -0.000008457 -0.000003360 0.000002712 0.000001885 -0.000001107 0.000004190 0.000005380 0.000000626 0.000007653 0.000005696 0.000001055 0.000006354 0.000005655 -0.000012219 0.000004634 0.000034274 -0.000000320 -0.000039850 -0.000000746 -0.000026257 0.000024272 -0.000005866 0.000002520 -0.000002626 0.000005122 -0.000006771 -0.000008008 -0.000001150 -0.000003021 -0.000000506 -0.000000903 0.000000832 0.000003030 0.000001495 0.000001824 0.000000817 0.000001836 -0.000001618 0.000000348 -0.000003074 0.000000276 0.000002652 -0.000000495 0.000000954 -0.000002886 0.000001799 -0.000000142 -0.000003262 0.000000090 -0.000002975 0.000001905 0.000002375 -0.000001056 -0.000000231 -0.000003288 0.000002580 -0.000002410 -0.000002286 0.000000000 0.000000289 -0.000001154 0.000003419 0.000006479 0.000002261 0.000002823 -0.000000900 0.000000101 -0.000000251 0.000003017 0.000003554 0.000001445 -0.000002483 0.000001868 0.000000682 0.000001762 0.000004704 -0.000001123 -0.000001439 -0.000003463 0.000000752 -0.000002040 -0.000004536 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-317 PAULAPLA Optimization simeconazole CONF55 water EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization simeconazole CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/simeconazole/water/CONF55/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 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9084 1.8845 1.8854 1.886 1.3676 1.4385 0.9648 1.3631 1.4572 1.3435 1.3216 1.3284 1.3617 1.54 1.0974 1.0952 1.5554 1.5287 1.0874 1.0902 1.0934 1.0956 1.0948 1.0932 1.0945 1.0957 1.0951 1.0952 1.095 1.4013 1.3968 1.3917 1.0832 1.3958 1.0806 1.3847 1.0829 1.3821 1.0831 1.0778 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 111.4762 111.7792 105.3484 109.5031 109.5852 109.0382 108.7265 122.1433 109.3482 128.1768 102.7085 102.5717 119.4705 107.0434 107.0209 108.0616 108.8357 105.5859 110.1624 107.4022 108.0898 112.1035 111.3061 107.6011 112.9789 107.1246 107.8594 111.1926 108.5722 108.9997 111.2719 110.1956 111.3658 108.0071 107.9994 107.8659 111.9243 111.1595 109.8301 107.9594 108.0069 107.815 110.9175 111.0893 111.142 107.8125 107.8922 107.8386 119.703 121.5775 118.677 121.1668 120.3351 118.4853 120.9965 120.0102 118.9853 118.1812 121.566 120.2501 118.3291 121.4494 120.2209 110.5202 122.7724 126.699 118.6022 118.7505 122.6473 114.8478 121.7434 123.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 50.9356 -72.1377 175.0481 -71.9894 164.9373 52.1231 169.7209 46.6476 -66.1666 -68.2217 171.998 52.334 55.9952 -63.7851 176.5509 175.5542 55.7739 -63.8901 68.2797 -52.5308 -171.7613 -55.76 -176.5704 64.1991 -175.6547 63.5348 -55.6957 178.8657 58.9718 -61.1049 -61.0928 179.0132 58.9365 58.7511 -61.1428 178.7805 -33.2829 89.0715 -155.0954 174.4288 0.5408 -94.7645 28.0234 145.2293 77.8935 -159.3186 -42.1127 -0.6337 -179.6432 -174.0484 6.9421 -0.2895 179.2706 0.4231 179.3843 -0.0726 -179.6245 -64.3927 176.0695 55.4915 58.1813 -61.3565 178.0655 172.3763 52.8384 -67.7395 -64.6192 174.8873 54.9775 56.5227 -63.9708 176.1194 179.225 58.7315 -61.1783 -177.5982 4.8039 61.2971 -116.3008 -61.895 120.5071 -177.27 1.4029 0.3975 179.0704 177.1316 -1.825 -0.4903 -179.4468 0.0009 179.4101 -178.696 0.7133 0.182 -179.5092 179.149 -0.5421 179.6064 -0.3279 0.1891 -179.7452 -179.6961 0.2382 -0.0009 179.9333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00117 0.00166 0.00189 0.00212 0.00443 0.00498 0.00618 0.00813 0.00860 0.01649 0.01731 0.01774 0.02122 0.02227 0.02257 0.02384 0.02398 0.02492 0.02575 0.02676 0.02871 0.02963 0.03240 0.03263 0.03391 0.03559 0.03651 0.03703 0.03876 0.03911 0.03972 0.04214 0.05121 0.05705 0.05827 0.06133 0.06996 0.07243 0.07343 0.07918 0.08216 0.08547 0.09549 0.09895 0.09986 0.10015 0.10068 0.10344 0.10372 0.10873 0.11079 0.11116 0.11188 0.11746 0.11939 0.12074 0.12378 0.12617 0.12810 0.15837 0.16043 0.17266 0.17679 0.17885 0.18133 0.18192 0.18628 0.19318 0.19806 0.20088 0.21547 0.21836 0.22327 0.24292 0.25370 0.25808 0.29045 0.29433 0.31445 0.31893 0.32361 0.32955 0.32992 0.33033 0.33069 0.33159 0.33240 0.33409 0.33757 0.33806 0.33903 0.34302 0.34644 0.35176 0.35331 0.35750 0.36054 0.36254 0.36463 0.37101 0.37330 0.37587 0.38419 0.40112 0.41251 0.41768 0.43541 0.46786 0.47230 0.48770 0.51196 0.51939 0.54916 Angle between quadratic step and forces= 76.22 degrees. 1 2 0.00079742 0.00000026 0.00000019 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 R40 R41 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 A69 A70 A71 A72 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 D101 D102 D103 D104 D105 3.60632 3.56125 3.56290 3.56394 2.58441 2.71832 1.82328 2.57583 2.75371 2.53890 2.49742 2.51027 2.57316 2.91018 2.07379 2.06966 2.93928 2.88892 2.05493 2.06024 2.06630 2.07044 2.06892 2.06588 2.06829 2.07064 2.06953 2.06968 2.06931 2.64815 2.63957 2.62999 2.04697 2.63759 2.04204 2.61672 2.04642 2.61174 2.04668 2.03673 2.03881 1.94563 1.95092 1.83868 1.91119 1.91262 1.90308 1.89764 2.13180 1.90849 2.23711 1.79260 1.79021 2.08515 1.86826 1.86787 1.88603 1.89954 1.84282 1.92270 1.87452 1.88652 1.95657 1.94266 1.87799 1.97185 1.86968 1.88250 1.94068 1.89494 1.90240 1.94206 1.92328 1.94370 1.88508 1.88495 1.88261 1.95345 1.94010 1.91690 1.88425 1.88508 1.88173 1.93588 1.93887 1.93979 1.88168 1.88307 1.88214 2.08921 2.12193 2.07131 2.11476 2.10024 2.06796 2.11179 2.09457 2.07669 2.06265 2.12173 2.09876 2.06523 2.11969 2.09825 1.92894 2.14278 2.21131 2.07000 2.07259 2.14060 2.00447 2.12482 2.15386 0.88899 -1.25904 3.05516 -1.25645 2.87870 0.90972 2.96219 0.81415 -1.15483 -1.19069 3.00193 0.91340 0.97730 -1.11326 3.08139 3.06400 0.97344 -1.11509 1.19171 -0.91684 -2.99780 -0.97320 -3.08174 1.12049 -3.06575 1.10889 -0.97207 3.12180 1.02925 -1.06648 -1.06627 3.12437 1.02864 1.02540 -1.06714 3.12031 -0.58090 1.55459 -2.70692 3.04436 0.00944 -1.65395 0.48910 2.53473 1.35950 -2.78063 -0.73501 -0.01106 -3.13536 -3.03772 0.12116 -0.00505 3.12886 0.00738 3.13085 -0.00127 -3.13504 -1.12386 3.07299 0.96851 1.01546 -1.07087 3.10783 3.00853 0.92220 -1.18228 -1.12782 3.05236 0.95954 0.98651 -1.11650 3.07386 3.12807 1.02506 -1.06776 -3.09967 0.08384 1.06984 -2.02983 -1.08027 2.10325 -3.09394 0.02449 0.00694 3.12537 3.09153 -0.03185 -0.00856 -3.13194 0.00001 3.13130 -3.11883 0.01245 0.00318 -3.13303 3.12674 -0.00946 3.13472 -0.00572 0.00330 -3.13715 -3.13629 0.00416 -0.00002 3.14043 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00018 -0.00008 -0.00004 -0.00010 0.00005 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00009 -0.00011 -0.00004 0.00005 0.00011 -0.00001 0.00020 -0.00007 -0.00003 -0.00010 0.00002 0.00006 -0.00003 -0.00004 -0.00005 0.00003 0.00003 -0.00000 -0.00007 0.00005 0.00001 -0.00000 0.00002 0.00002 0.00007 -0.00008 0.00001 -0.00000 -0.00001 0.00008 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00003 0.00001 0.00002 -0.00061 -0.00057 -0.00069 -0.00056 -0.00052 -0.00064 -0.00048 -0.00044 -0.00056 0.00031 0.00034 0.00034 0.00026 0.00030 0.00029 0.00022 0.00026 0.00025 0.00034 0.00027 0.00029 0.00023 0.00016 0.00018 0.00024 0.00017 0.00019 -0.00071 -0.00073 -0.00065 -0.00049 -0.00051 -0.00044 -0.00059 -0.00061 -0.00054 -0.00128 -0.00119 -0.00111 0.00013 0.00001 0.00013 0.00009 0.00009 0.00028 0.00024 0.00024 -0.00012 0.00003 -0.00025 -0.00011 0.00010 -0.00005 0.00017 0.00001 -0.00017 -0.00002 -0.00009 -0.00032 -0.00025 -0.00006 -0.00029 -0.00022 0.00008 -0.00015 -0.00008 -0.00016 -0.00012 -0.00015 -0.00006 -0.00002 -0.00005 -0.00019 -0.00015 -0.00018 0.00008 0.00018 0.00020 0.00030 0.00029 0.00039 0.00009 0.00011 -0.00001 0.00001 -0.00010 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00007 -0.00003 0.00001 0.00002 -0.00009 -0.00014 0.00002 0.00000 0.00005 0.00005 0.00004 0.00001 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00018 -0.00008 -0.00004 -0.00010 0.00005 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00009 -0.00011 -0.00004 0.00005 0.00011 -0.00001 0.00020 -0.00007 -0.00003 -0.00010 0.00002 0.00006 -0.00003 -0.00004 -0.00005 0.00003 0.00003 -0.00000 -0.00007 0.00005 0.00001 -0.00000 0.00002 0.00002 0.00007 -0.00008 0.00001 -0.00000 -0.00001 0.00008 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00003 0.00001 0.00002 -0.00061 -0.00057 -0.00069 -0.00056 -0.00052 -0.00064 -0.00048 -0.00044 -0.00056 0.00031 0.00034 0.00034 0.00026 0.00030 0.00029 0.00022 0.00026 0.00025 0.00034 0.00027 0.00029 0.00023 0.00016 0.00018 0.00024 0.00017 0.00019 -0.00071 -0.00073 -0.00065 -0.00049 -0.00051 -0.00044 -0.00059 -0.00061 -0.00054 -0.00128 -0.00119 -0.00111 0.00013 0.00001 0.00013 0.00009 0.00009 0.00028 0.00024 0.00024 -0.00012 0.00003 -0.00025 -0.00011 0.00010 -0.00005 0.00017 0.00001 -0.00017 -0.00002 -0.00009 -0.00032 -0.00025 -0.00006 -0.00029 -0.00022 0.00008 -0.00015 -0.00008 -0.00016 -0.00012 -0.00015 -0.00006 -0.00002 -0.00005 -0.00019 -0.00015 -0.00018 0.00008 0.00018 0.00020 0.00030 0.00029 0.00039 0.00009 0.00011 -0.00001 0.00001 -0.00010 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 3.60625 3.56122 3.56292 3.56396 2.58432 2.71819 1.82330 2.57583 2.75375 2.53895 2.49746 2.51028 2.57319 2.91023 2.07378 2.06966 2.93929 2.88893 2.05493 2.06024 2.06630 2.07044 2.06891 2.06589 2.06830 2.07065 2.06953 2.06968 2.06931 2.64814 2.63958 2.62998 2.04697 2.63759 2.04204 2.61674 2.04642 2.61176 2.04668 2.03673 2.03880 1.94581 1.95084 1.83864 1.91109 1.91267 1.90306 1.89768 2.13182 1.90850 2.23709 1.79261 1.79024 2.08508 1.86835 1.86776 1.88599 1.89960 1.84293 1.92269 1.87472 1.88645 1.95655 1.94256 1.87801 1.97191 1.86964 1.88246 1.94063 1.89497 1.90244 1.94206 1.92320 1.94375 1.88509 1.88495 1.88263 1.95347 1.94017 1.91681 1.88425 1.88507 1.88172 1.93596 1.93881 1.93977 1.88169 1.88308 1.88213 2.08925 2.12189 2.07131 2.11475 2.10026 2.06795 2.11179 2.09458 2.07667 2.06269 2.12171 2.09874 2.06525 2.11967 2.09825 1.92892 2.14276 2.21136 2.07001 2.07262 2.14055 2.00445 2.12483 2.15388 0.88838 -1.25961 3.05447 -1.25701 2.87818 0.90908 2.96171 0.81371 -1.15539 -1.19039 3.00228 0.91374 0.97756 -1.11296 3.08169 3.06422 0.97369 -1.11484 1.19204 -0.91657 -2.99751 -0.97297 -3.08158 1.12067 -3.06552 1.10906 -0.97188 3.12109 1.02853 -1.06714 -1.06676 3.12386 1.02820 1.02481 -1.06775 3.11977 -0.58218 1.55340 -2.70803 3.04449 0.00945 -1.65382 0.48919 2.53482 1.35978 -2.78040 -0.73477 -0.01118 -3.13534 -3.03797 0.12105 -0.00495 3.12881 0.00755 3.13086 -0.00144 -3.13506 -1.12396 3.07267 0.96826 1.01539 -1.07116 3.10761 3.00861 0.92205 -1.18236 -1.12798 3.05224 0.95938 0.98645 -1.11652 3.07381 3.12788 1.02491 -1.06794 -3.09959 0.08403 1.07004 -2.02953 -1.07998 2.10364 -3.09385 0.02459 0.00693 3.12538 3.09143 -0.03195 -0.00855 -3.13193 0.00003 3.13131 -3.11883 0.01245 0.00317 -3.13303 3.12673 -0.00947 3.13470 -0.00574 0.00328 -3.13716 -3.13627 0.00417 0.00000 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003980 0.000797 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.251240e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1632856391 40 40 40 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 -0.0447408389 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.340990 0.000000 3.390185 6.281867 0.000000 4.846019 7.781992 2.937808 0.000000 5.103543 8.560584 4.023445 1.363070 0.000000 6.119623 9.867298 4.231815 2.195648 2.261204 0.000000 1.908384 6.345186 2.442936 3.005684 3.295695 4.546381 0.000000 2.984173 5.666119 1.438475 2.512440 3.382174 4.360080 1.540003 0.000000 4.359299 6.341062 2.413873 1.457198 2.468789 3.610838 2.567779 1.555398 0.000000 1.884532 6.865678 3.238956 5.503982 6.044274 6.431459 3.134769 3.629345 5.108915 0.000000 1.885407 5.059690 4.498189 6.045755 6.346698 7.664791 3.141128 3.839069 5.184195 3.078748 0.000000 1.885954 7.972839 4.901919 5.676236 5.503525 6.546796 3.017289 4.463442 5.560028 3.080754 3.071053 0.000000 3.363786 4.138589 2.402487 3.810890 4.667356 5.803891 2.533682 1.528750 2.488851 4.029823 3.418479 5.081034 0.000000 3.906185 3.628305 3.715492 4.402448 4.993167 6.543899 3.099347 2.534536 3.038762 5.002173 3.466876 5.404398 1.401343 0.000000 3.925832 3.632526 2.714756 4.849118 5.863048 6.669270 3.597011 2.554307 3.586230 4.024923 3.772807 5.791847 1.396798 2.406949 0.000000 4.815239 2.366631 4.833008 5.747414 6.356025 7.900401 4.378902 3.824878 4.341114 5.802109 3.860491 6.332661 2.432970 1.391730 2.792117 0.000000 4.831370 2.366173 4.109165 6.101996 7.068287 8.008678 4.748424 3.839796 4.746061 4.976903 4.137814 6.669455 2.430472 2.788271 1.395755 2.427420 0.000000 5.502708 8.670669 3.125833 1.343527 2.208277 1.328378 3.858923 3.303285 2.519655 5.763392 6.898741 6.293838 4.664120 5.492643 5.452807 6.806143 6.776905 0.000000 5.186955 1.367610 4.953628 6.445454 7.243527 8.515656 5.030339 4.298755 5.016634 5.759463 4.153351 6.881194 2.770996 2.382134 2.385172 1.384709 1.382073 7.329295 0.000000 5.843924 9.737797 4.605253 2.096929 1.321578 1.361656 4.191294 4.317590 3.500170 6.536399 7.303763 6.047415 5.729508 6.216767 6.809086 7.592936 8.092107 2.099072 8.398765 0.000000 2.464521 7.412067 2.659323 2.658444 2.743892 3.740211 1.097402 2.150311 2.793300 3.402028 4.036875 3.039279 3.466988 4.107892 4.472193 5.431097 5.715759 3.300819 6.081305 3.380169 0.000000 2.462733 6.302001 3.373694 3.230859 3.206547 4.922971 1.095217 2.158747 2.737022 4.043719 3.238345 3.210609 2.825318 2.870335 4.086413 4.132273 5.061374 4.329365 5.045345 4.287732 1.746323 0.000000 4.653323 6.176299 3.367893 2.058904 2.560750 4.226796 2.860911 2.196505 1.087424 5.720623 5.221510 5.727727 2.725712 2.732124 3.994772 3.993131 4.952780 3.324124 4.918740 3.798892 3.217236 2.593212 0.000000 5.143203 6.219209 2.601180 2.070381 3.272692 3.970751 3.493863 2.165192 1.090234 5.644007 5.847131 6.502812 2.707811 3.354133 3.490432 4.468897 4.575441 2.727816 4.950530 4.135302 3.754102 3.751187 1.772862 0.000000 2.498446 6.182877 2.887579 5.548362 6.300921 6.630524 3.424785 3.454532 4.960221 1.093439 3.262413 4.036519 3.584215 4.686198 3.249670 5.362428 4.154231 5.781575 5.106557 6.859870 3.860887 4.360003 5.630474 5.303898 0.000000 2.485452 7.319041 4.320346 6.568673 7.035395 7.420708 4.074058 4.682112 6.177432 1.095629 3.311547 3.246534 4.944683 5.809129 4.827802 6.465537 5.592156 6.818886 6.340450 7.497223 4.332563 4.878690 6.738932 6.722386 1.771074 0.000000 2.500691 7.733805 3.124588 5.211378 5.734712 5.786496 3.297470 3.772149 5.090809 1.094823 4.037365 3.332083 4.515900 5.598039 4.596189 6.546040 5.706301 5.247975 6.559514 6.017692 3.216151 4.303079 5.823435 5.620860 1.770335 1.770605 0.000000 2.507804 4.091754 4.261641 6.096960 6.602168 7.841694 3.442211 3.686417 5.049577 3.270982 1.093218 4.034053 2.893611 3.007443 2.942417 3.173633 3.108592 6.923569 3.196376 7.604260 4.440242 3.637822 5.135021 5.530889 3.077877 3.592687 4.274186 0.000000 2.498486 5.052328 5.026100 6.090005 6.229911 7.818225 3.303492 4.087039 5.208051 4.035265 1.094494 3.314094 3.623663 3.258794 4.241690 3.601323 4.515295 7.099177 4.204441 7.285408 4.223100 3.024926 5.018647 5.940358 4.263183 4.322116 4.902500 1.769441 0.000000 2.481338 5.609767 5.357627 7.039788 7.300509 8.538934 4.075660 4.850925 6.240844 3.309803 1.095734 3.227949 4.447490 4.513537 4.618113 4.745449 4.843614 7.827465 4.885263 8.189827 4.857028 4.210187 6.306598 6.899363 3.588886 3.170152 4.320876 1.770978 1.769852 0.000000 2.496190 8.321638 5.690883 6.729913 6.594712 7.556897 3.992197 5.357006 6.557575 3.302002 3.270295 1.095149 5.817647 6.129304 6.360568 6.905587 7.113233 7.300303 7.336216 7.105590 4.080391 4.208513 6.737790 7.458815 4.287630 3.091650 3.661729 4.265543 3.613252 3.047151 0.000000 2.498560 8.043976 5.421931 5.740956 5.369346 6.719638 3.201473 4.716526 5.619470 4.037702 3.293039 1.095225 5.277989 5.335809 6.168124 6.248165 6.978499 6.523808 6.984840 6.012394 3.272734 3.012859 5.583846 6.631694 4.902580 4.263415 4.327816 4.315902 3.163596 3.533514 1.769941 0.000000 2.499129 8.784486 4.897399 5.452017 5.201153 5.963846 3.221091 4.642485 5.608621 3.287480 4.030600 1.095030 5.536322 6.011353 6.269383 7.069928 7.293351 5.888767 7.619257 5.517884 2.858061 3.552677 5.887543 6.557320 4.309782 3.526171 3.167713 4.905022 4.320319 4.238345 1.770680 1.770138 0.000000 3.316110 7.153178 0.964840 2.868192 3.789770 3.724611 2.431112 1.972638 2.809469 3.047975 4.759216 4.547088 3.208877 4.437003 3.608788 5.626565 4.996031 2.830323 5.820319 4.151819 2.258406 3.448650 3.773831 3.174524 2.969180 4.117118 2.636298 4.717598 5.310810 5.540681 5.352220 5.137140 4.346103 0.000000 4.035634 4.495214 4.115376 4.102545 4.424675 6.245842 2.969618 2.734448 2.899690 5.415229 3.758544 5.235709 2.161112 1.083211 3.394780 2.132661 3.871246 5.337747 3.359332 5.713576 3.874943 2.387784 2.267868 3.443603 5.292089 6.234762 5.925837 3.592691 3.300631 4.818561 6.050044 4.972990 5.804595 4.688258 0.000000 4.070920 4.501361 2.328401 4.914873 6.032044 6.473372 3.841224 2.762463 3.852094 3.686476 4.254873 5.931087 2.151414 3.390957 1.080599 3.872620 2.139528 5.258691 3.362287 6.808871 4.536222 4.559706 4.501308 3.670260 2.768421 4.501733 4.109696 3.497952 4.906774 4.996081 6.464875 6.468631 6.274137 3.171391 4.296333 0.000000 5.519287 2.598542 5.818003 6.413368 6.869052 8.593466 5.090276 4.698360 5.051489 6.683262 4.400396 6.851847 3.421234 2.165069 3.874874 1.082917 3.400974 7.561810 2.144988 8.155926 6.126659 4.642547 4.505467 5.227824 6.325622 7.292254 7.452441 3.846230 3.903843 5.210964 7.400283 6.614168 7.646076 6.572757 2.475437 4.955291 0.000000 5.545654 2.598387 4.735866 6.966533 8.002702 8.767731 5.645111 4.719654 5.656842 5.384426 4.826716 7.395760 3.418051 3.871170 2.167617 3.401318 1.083055 7.514436 2.142423 8.962207 6.568050 6.052154 5.952713 5.386611 4.443387 5.884151 6.115853 3.753626 5.324187 5.370467 7.741460 7.798237 8.009139 5.602236 4.954015 2.484583 4.282298 0.000000 5.792011 8.532434 2.894053 2.129400 3.234757 2.153469 4.297751 3.450694 2.840403 5.756529 7.132890 6.795101 4.665297 5.664202 5.197374 6.888578 6.510042 1.077789 7.219761 3.155559 3.877696 4.919282 3.799956 2.685865 5.603618 6.814481 5.226768 7.019177 7.452471 8.043145 7.739293 7.148469 6.424850 2.711780 5.705207 4.841070 7.731536 7.128353 0.000000 6.457787 10.629780 5.595472 3.137135 2.100212 2.153096 4.918002 5.258450 4.488212 7.232523 7.941017 6.367501 6.660159 7.051085 7.787589 8.422676 9.056329 3.141126 9.301455 1.078891 4.041807 4.899726 4.652215 5.170635 7.668015 8.126269 6.682772 8.348844 7.856462 8.775734 7.400874 6.235269 5.754953 5.077524 6.449436 7.813200 8.914162 9.949467 4.168948 0.000000 C14H20FN3OSi 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322436 0.2086129 0.1659482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.13D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.34D-07 NBFU= 567 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= 585 584 584 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70622232590 -1174.70622233 1 1.170476215962e+03 -6.246145901655e+03 2.154834433134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.81D-14 1.00D-09 XBig12= 2.27D+02 6.63D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.81D-14 1.00D-09 XBig12= 4.18D+01 1.04D+00. 120 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 2.81D-01 3.95D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 1.22D-03 2.55D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 2.68D-06 1.10D-04. 103 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 4.29D-09 4.24D-06. 35 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 6.07D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 8.82D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 741 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.705 21.372 242.190 0.296 -2.195 310.619 352.479 24.436 241.949 2.252 -1.368 332.336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83452.200S Thu Jul 29 15:15:08 2021 -3.52637903e-01 3.18489416e-01 -1.41440160e-01 3.45704683e+02 2.13724968e+01 2.42189829e+02 2.96104513e-01 -2.19519621e+00 3.10619060e+02 -11.4902 -0.0009 -0.0002 0.0005 3.5746 7.2801 21.0469 30.9076 45.6047 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8478 30.2798 45.5799 60.0647 68.5818 75.6144 119.1135 125.8758 154.1502 158.5888 167.3290 177.9490 182.6957 196.3305 207.8799 216.4197 224.4206 243.6960 284.3016 296.2788 318.5440 358.6630 394.0090 400.2837 415.1809 425.9259 468.2365 503.8012 544.2032 569.8605 607.5944 645.4556 652.0511 668.9623 688.0671 691.5222 693.4036 698.3825 702.4015 715.5993 746.3065 779.4828 793.2400 822.2448 826.1988 829.3497 854.0118 854.9682 860.7456 871.5810 883.9317 907.0464 910.4533 920.5042 952.9481 965.8370 988.4726 1026.4408 1029.6928 1040.4900 1093.2361 1124.5944 1126.8138 1171.0144 1177.0159 1186.2544 1212.7675 1228.9059 1234.6589 1265.8437 1275.4396 1277.8961 1282.7163 1286.4676 1324.1522 1327.2409 1335.5454 1357.7458 1394.1736 1402.3776 1429.7045 1440.4566 1441.0887 1443.0448 1447.0104 1450.1003 1450.7913 1455.0754 1459.2981 1485.9847 1529.9551 1536.6582 1634.6917 1637.4476 3011.7185 3013.3427 3013.9969 3016.1314 3062.2499 3081.1933 3082.2675 3084.1488 3085.0243 3093.7669 3096.8007 3101.0061 3159.6031 3185.5067 3198.2389 3203.1965 3222.5311 3259.9890 3277.2069 3801.3969 3.2906 5.8388 5.9622 5.1056 3.8849 4.6698 4.1232 3.4771 1.1897 2.2373 4.2182 1.6005 1.2462 2.4694 2.8204 1.6720 2.8713 3.7634 4.0425 5.4582 4.2569 2.2930 3.1460 3.0973 1.4357 2.9775 3.4092 3.0868 4.5003 3.0130 3.9026 7.1499 3.7619 3.4998 3.6411 2.5525 2.2459 1.2142 1.6837 3.7721 2.7957 1.7144 2.9292 2.3598 2.4722 1.3276 1.5722 1.6621 1.7312 1.6867 1.4653 1.4553 6.2221 2.2643 3.2103 1.3936 1.3470 4.6932 2.8610 3.9819 2.8233 1.6937 1.4700 1.4673 1.9936 1.5481 2.1794 2.9745 1.5637 1.5557 1.2571 1.2519 1.2391 2.3732 1.4000 4.4540 3.5760 1.5794 2.0367 1.5046 3.0087 1.0528 1.0532 1.0540 1.0589 1.0565 1.0774 1.0733 1.2927 2.3648 2.4697 3.4154 7.1975 5.9665 1.0380 1.0516 1.0428 1.0365 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0.000001799 -0.000000143 -0.000003262 0.000000092 -0.000002975 0.000001905 0.000002375 -0.000001057 -0.000000231 -0.000003288 0.000002580 -0.000002410 -0.000002287 0.000000000 0.000000290 -0.000001153 0.000003418 0.000006484 0.000002264 0.000002823 -0.000000905 0.000000104 -0.000000251 0.000003010 0.000003545 0.000001444 -0.000002485 0.000001870 0.000000682 0.000001756 0.000004705 -0.000001126 -0.000001433 -0.000003471 0.000000752 -0.000002039 -0.000004536 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF55/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction simeconazole CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 588 A 568 A 568 894 588 78 78 1746.1632856391 40 40 40 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 -0.0447408389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.340990 0.000000 3.390185 6.281867 0.000000 4.846019 7.781992 2.937808 0.000000 5.103543 8.560584 4.023445 1.363070 0.000000 6.119623 9.867298 4.231815 2.195648 2.261204 0.000000 1.908384 6.345186 2.442936 3.005684 3.295695 4.546381 0.000000 2.984173 5.666119 1.438475 2.512440 3.382174 4.360080 1.540003 0.000000 4.359299 6.341062 2.413873 1.457198 2.468789 3.610838 2.567779 1.555398 0.000000 1.884532 6.865678 3.238956 5.503982 6.044274 6.431459 3.134769 3.629345 5.108915 0.000000 1.885407 5.059690 4.498189 6.045755 6.346698 7.664791 3.141128 3.839069 5.184195 3.078748 0.000000 1.885954 7.972839 4.901919 5.676236 5.503525 6.546796 3.017289 4.463442 5.560028 3.080754 3.071053 0.000000 3.363786 4.138589 2.402487 3.810890 4.667356 5.803891 2.533682 1.528750 2.488851 4.029823 3.418479 5.081034 0.000000 3.906185 3.628305 3.715492 4.402448 4.993167 6.543899 3.099347 2.534536 3.038762 5.002173 3.466876 5.404398 1.401343 0.000000 3.925832 3.632526 2.714756 4.849118 5.863048 6.669270 3.597011 2.554307 3.586230 4.024923 3.772807 5.791847 1.396798 2.406949 0.000000 4.815239 2.366631 4.833008 5.747414 6.356025 7.900401 4.378902 3.824878 4.341114 5.802109 3.860491 6.332661 2.432970 1.391730 2.792117 0.000000 4.831370 2.366173 4.109165 6.101996 7.068287 8.008678 4.748424 3.839796 4.746061 4.976903 4.137814 6.669455 2.430472 2.788271 1.395755 2.427420 0.000000 5.502708 8.670669 3.125833 1.343527 2.208277 1.328378 3.858923 3.303285 2.519655 5.763392 6.898741 6.293838 4.664120 5.492643 5.452807 6.806143 6.776905 0.000000 5.186955 1.367610 4.953628 6.445454 7.243527 8.515656 5.030339 4.298755 5.016634 5.759463 4.153351 6.881194 2.770996 2.382134 2.385172 1.384709 1.382073 7.329295 0.000000 5.843924 9.737797 4.605253 2.096929 1.321578 1.361656 4.191294 4.317590 3.500170 6.536399 7.303763 6.047415 5.729508 6.216767 6.809086 7.592936 8.092107 2.099072 8.398765 0.000000 2.464521 7.412067 2.659323 2.658444 2.743892 3.740211 1.097402 2.150311 2.793300 3.402028 4.036875 3.039279 3.466988 4.107892 4.472193 5.431097 5.715759 3.300819 6.081305 3.380169 0.000000 2.462733 6.302001 3.373694 3.230859 3.206547 4.922971 1.095217 2.158747 2.737022 4.043719 3.238345 3.210609 2.825318 2.870335 4.086413 4.132273 5.061374 4.329365 5.045345 4.287732 1.746323 0.000000 4.653323 6.176299 3.367893 2.058904 2.560750 4.226796 2.860911 2.196505 1.087424 5.720623 5.221510 5.727727 2.725712 2.732124 3.994772 3.993131 4.952780 3.324124 4.918740 3.798892 3.217236 2.593212 0.000000 5.143203 6.219209 2.601180 2.070381 3.272692 3.970751 3.493863 2.165192 1.090234 5.644007 5.847131 6.502812 2.707811 3.354133 3.490432 4.468897 4.575441 2.727816 4.950530 4.135302 3.754102 3.751187 1.772862 0.000000 2.498446 6.182877 2.887579 5.548362 6.300921 6.630524 3.424785 3.454532 4.960221 1.093439 3.262413 4.036519 3.584215 4.686198 3.249670 5.362428 4.154231 5.781575 5.106557 6.859870 3.860887 4.360003 5.630474 5.303898 0.000000 2.485452 7.319041 4.320346 6.568673 7.035395 7.420708 4.074058 4.682112 6.177432 1.095629 3.311547 3.246534 4.944683 5.809129 4.827802 6.465537 5.592156 6.818886 6.340450 7.497223 4.332563 4.878690 6.738932 6.722386 1.771074 0.000000 2.500691 7.733805 3.124588 5.211378 5.734712 5.786496 3.297470 3.772149 5.090809 1.094823 4.037365 3.332083 4.515900 5.598039 4.596189 6.546040 5.706301 5.247975 6.559514 6.017692 3.216151 4.303079 5.823435 5.620860 1.770335 1.770605 0.000000 2.507804 4.091754 4.261641 6.096960 6.602168 7.841694 3.442211 3.686417 5.049577 3.270982 1.093218 4.034053 2.893611 3.007443 2.942417 3.173633 3.108592 6.923569 3.196376 7.604260 4.440242 3.637822 5.135021 5.530889 3.077877 3.592687 4.274186 0.000000 2.498486 5.052328 5.026100 6.090005 6.229911 7.818225 3.303492 4.087039 5.208051 4.035265 1.094494 3.314094 3.623663 3.258794 4.241690 3.601323 4.515295 7.099177 4.204441 7.285408 4.223100 3.024926 5.018647 5.940358 4.263183 4.322116 4.902500 1.769441 0.000000 2.481338 5.609767 5.357627 7.039788 7.300509 8.538934 4.075660 4.850925 6.240844 3.309803 1.095734 3.227949 4.447490 4.513537 4.618113 4.745449 4.843614 7.827465 4.885263 8.189827 4.857028 4.210187 6.306598 6.899363 3.588886 3.170152 4.320876 1.770978 1.769852 0.000000 2.496190 8.321638 5.690883 6.729913 6.594712 7.556897 3.992197 5.357006 6.557575 3.302002 3.270295 1.095149 5.817647 6.129304 6.360568 6.905587 7.113233 7.300303 7.336216 7.105590 4.080391 4.208513 6.737790 7.458815 4.287630 3.091650 3.661729 4.265543 3.613252 3.047151 0.000000 2.498560 8.043976 5.421931 5.740956 5.369346 6.719638 3.201473 4.716526 5.619470 4.037702 3.293039 1.095225 5.277989 5.335809 6.168124 6.248165 6.978499 6.523808 6.984840 6.012394 3.272734 3.012859 5.583846 6.631694 4.902580 4.263415 4.327816 4.315902 3.163596 3.533514 1.769941 0.000000 2.499129 8.784486 4.897399 5.452017 5.201153 5.963846 3.221091 4.642485 5.608621 3.287480 4.030600 1.095030 5.536322 6.011353 6.269383 7.069928 7.293351 5.888767 7.619257 5.517884 2.858061 3.552677 5.887543 6.557320 4.309782 3.526171 3.167713 4.905022 4.320319 4.238345 1.770680 1.770138 0.000000 3.316110 7.153178 0.964840 2.868192 3.789770 3.724611 2.431112 1.972638 2.809469 3.047975 4.759216 4.547088 3.208877 4.437003 3.608788 5.626565 4.996031 2.830323 5.820319 4.151819 2.258406 3.448650 3.773831 3.174524 2.969180 4.117118 2.636298 4.717598 5.310810 5.540681 5.352220 5.137140 4.346103 0.000000 4.035634 4.495214 4.115376 4.102545 4.424675 6.245842 2.969618 2.734448 2.899690 5.415229 3.758544 5.235709 2.161112 1.083211 3.394780 2.132661 3.871246 5.337747 3.359332 5.713576 3.874943 2.387784 2.267868 3.443603 5.292089 6.234762 5.925837 3.592691 3.300631 4.818561 6.050044 4.972990 5.804595 4.688258 0.000000 4.070920 4.501361 2.328401 4.914873 6.032044 6.473372 3.841224 2.762463 3.852094 3.686476 4.254873 5.931087 2.151414 3.390957 1.080599 3.872620 2.139528 5.258691 3.362287 6.808871 4.536222 4.559706 4.501308 3.670260 2.768421 4.501733 4.109696 3.497952 4.906774 4.996081 6.464875 6.468631 6.274137 3.171391 4.296333 0.000000 5.519287 2.598542 5.818003 6.413368 6.869052 8.593466 5.090276 4.698360 5.051489 6.683262 4.400396 6.851847 3.421234 2.165069 3.874874 1.082917 3.400974 7.561810 2.144988 8.155926 6.126659 4.642547 4.505467 5.227824 6.325622 7.292254 7.452441 3.846230 3.903843 5.210964 7.400283 6.614168 7.646076 6.572757 2.475437 4.955291 0.000000 5.545654 2.598387 4.735866 6.966533 8.002702 8.767731 5.645111 4.719654 5.656842 5.384426 4.826716 7.395760 3.418051 3.871170 2.167617 3.401318 1.083055 7.514436 2.142423 8.962207 6.568050 6.052154 5.952713 5.386611 4.443387 5.884151 6.115853 3.753626 5.324187 5.370467 7.741460 7.798237 8.009139 5.602236 4.954015 2.484583 4.282298 0.000000 5.792011 8.532434 2.894053 2.129400 3.234757 2.153469 4.297751 3.450694 2.840403 5.756529 7.132890 6.795101 4.665297 5.664202 5.197374 6.888578 6.510042 1.077789 7.219761 3.155559 3.877696 4.919282 3.799956 2.685865 5.603618 6.814481 5.226768 7.019177 7.452471 8.043145 7.739293 7.148469 6.424850 2.711780 5.705207 4.841070 7.731536 7.128353 0.000000 6.457787 10.629780 5.595472 3.137135 2.100212 2.153096 4.918002 5.258450 4.488212 7.232523 7.941017 6.367501 6.660159 7.051085 7.787589 8.422676 9.056329 3.141126 9.301455 1.078891 4.041807 4.899726 4.652215 5.170635 7.668015 8.126269 6.682772 8.348844 7.856462 8.775734 7.400874 6.235269 5.754953 5.077524 6.449436 7.813200 8.914162 9.949467 4.168948 0.000000 C14H20FN3OSi 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322436 0.2086129 0.1659482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.13D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.34D-07 NBFU= 567 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= 585 584 584 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70622232605 -1174.70622232600 0.000000000051 -1174.70622233 2 1.170476216171e+03 -6.246145902846e+03 2.154834434116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. PT1198.600S Thu Jul 29 15:16:26 2021 GINC-CIBELES2-317 PAULAPLA 29-Jul-2021 0 Wavefunction simeconazole CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7062223 RMSD=3.752e-09 Dipole=-0.4036505,-0.2681099,-0.1047757 Quadrupole=6.2362893,-16.5616691,10.3253798,-6.5888025,-0.3659401,-1.0349489 PG=C01 [X(C14H20F1N3O1Si1)] 0 -2.4594835068 0.3541820248 0.2097653447 0 0.3989259007 -5.259995954 -0.510412257 0 0.6092697165 0.6455298253 1.6208719316 0 1.9077845722 2.3730114347 -0.3691991215 0 1.4783940013 3.1882677249 -1.3736593262 0 2.1163677506 4.4122929704 0.4173722651 0 -0.7545777369 0.9780648048 -0.3784476264 0 0.5246836937 0.358227067 0.2139202696 0 1.8114641468 0.921479081 -0.4540653457 0 -2.5819631746 0.3514281521 2.0903108827 0 -2.8379766181 -1.3716730066 -0.4482065854 0 -3.7101065553 1.5724239982 -0.5034324867 0 0.5391668119 -1.1602755539 0.0378069991 0 0.5176512252 -1.710062856 -1.2510032866 0 0.5236786295 -2.0240877113 1.1353650447 0 0.4732822526 -3.0873671563 -1.4458776382 0 0.4772811085 -3.4080383275 0.9602646036 0 2.2733364719 3.120753134 0.6854655903 0 0.4507819803 -3.905475851 -0.3289127393 0 1.6273034332 4.3939263251 -0.8532917113 0 -0.7261917223 2.0592962571 -0.1929096179 0 -0.7303658084 0.8656621479 -1.4676119037 0 1.8542632029 0.6588409499 -1.5084276953 0 2.6792870618 0.4986117401 0.0525665259 0 -1.9232252364 -0.4026671871 2.5296439465 0 -3.6081800582 0.1277892191 2.4021871548 0 -2.3082408756 1.3251739353 2.5092772569 0 -2.1869494432 -2.1295480622 -0.0044555109 0 -2.7153923789 -1.4158539861 -1.534916647 0 -3.8752030602 -1.6385253219 -0.2167240927 0 -4.7323277113 1.2855362897 -0.2348968786 0 -3.6478644479 1.60657258 -1.5963543432 0 -3.5346573872 2.5851346269 -0.125643477 0 0.2193408615 1.5128776848 1.7839041547 0 0.5137534476 -1.0648055993 -2.1210455439 0 0.5307045561 -1.6231731138 2.1388152977 0 0.4469505278 -3.5188588018 -2.4387675973 0 0.4570874296 -4.0842675154 1.8060277638 0 2.6533171543 2.6941760375 1.5993995289 0 1.3825534291 5.2860015927 -1.4085442118 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF55/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum simeconazole CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 588 A 568 A 568 894 588 78 78 1746.1632856391 40 40 40 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 -0.0447408389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.340990 0.000000 3.390185 6.281867 0.000000 4.846019 7.781992 2.937808 0.000000 5.103543 8.560584 4.023445 1.363070 0.000000 6.119623 9.867298 4.231815 2.195648 2.261204 0.000000 1.908384 6.345186 2.442936 3.005684 3.295695 4.546381 0.000000 2.984173 5.666119 1.438475 2.512440 3.382174 4.360080 1.540003 0.000000 4.359299 6.341062 2.413873 1.457198 2.468789 3.610838 2.567779 1.555398 0.000000 1.884532 6.865678 3.238956 5.503982 6.044274 6.431459 3.134769 3.629345 5.108915 0.000000 1.885407 5.059690 4.498189 6.045755 6.346698 7.664791 3.141128 3.839069 5.184195 3.078748 0.000000 1.885954 7.972839 4.901919 5.676236 5.503525 6.546796 3.017289 4.463442 5.560028 3.080754 3.071053 0.000000 3.363786 4.138589 2.402487 3.810890 4.667356 5.803891 2.533682 1.528750 2.488851 4.029823 3.418479 5.081034 0.000000 3.906185 3.628305 3.715492 4.402448 4.993167 6.543899 3.099347 2.534536 3.038762 5.002173 3.466876 5.404398 1.401343 0.000000 3.925832 3.632526 2.714756 4.849118 5.863048 6.669270 3.597011 2.554307 3.586230 4.024923 3.772807 5.791847 1.396798 2.406949 0.000000 4.815239 2.366631 4.833008 5.747414 6.356025 7.900401 4.378902 3.824878 4.341114 5.802109 3.860491 6.332661 2.432970 1.391730 2.792117 0.000000 4.831370 2.366173 4.109165 6.101996 7.068287 8.008678 4.748424 3.839796 4.746061 4.976903 4.137814 6.669455 2.430472 2.788271 1.395755 2.427420 0.000000 5.502708 8.670669 3.125833 1.343527 2.208277 1.328378 3.858923 3.303285 2.519655 5.763392 6.898741 6.293838 4.664120 5.492643 5.452807 6.806143 6.776905 0.000000 5.186955 1.367610 4.953628 6.445454 7.243527 8.515656 5.030339 4.298755 5.016634 5.759463 4.153351 6.881194 2.770996 2.382134 2.385172 1.384709 1.382073 7.329295 0.000000 5.843924 9.737797 4.605253 2.096929 1.321578 1.361656 4.191294 4.317590 3.500170 6.536399 7.303763 6.047415 5.729508 6.216767 6.809086 7.592936 8.092107 2.099072 8.398765 0.000000 2.464521 7.412067 2.659323 2.658444 2.743892 3.740211 1.097402 2.150311 2.793300 3.402028 4.036875 3.039279 3.466988 4.107892 4.472193 5.431097 5.715759 3.300819 6.081305 3.380169 0.000000 2.462733 6.302001 3.373694 3.230859 3.206547 4.922971 1.095217 2.158747 2.737022 4.043719 3.238345 3.210609 2.825318 2.870335 4.086413 4.132273 5.061374 4.329365 5.045345 4.287732 1.746323 0.000000 4.653323 6.176299 3.367893 2.058904 2.560750 4.226796 2.860911 2.196505 1.087424 5.720623 5.221510 5.727727 2.725712 2.732124 3.994772 3.993131 4.952780 3.324124 4.918740 3.798892 3.217236 2.593212 0.000000 5.143203 6.219209 2.601180 2.070381 3.272692 3.970751 3.493863 2.165192 1.090234 5.644007 5.847131 6.502812 2.707811 3.354133 3.490432 4.468897 4.575441 2.727816 4.950530 4.135302 3.754102 3.751187 1.772862 0.000000 2.498446 6.182877 2.887579 5.548362 6.300921 6.630524 3.424785 3.454532 4.960221 1.093439 3.262413 4.036519 3.584215 4.686198 3.249670 5.362428 4.154231 5.781575 5.106557 6.859870 3.860887 4.360003 5.630474 5.303898 0.000000 2.485452 7.319041 4.320346 6.568673 7.035395 7.420708 4.074058 4.682112 6.177432 1.095629 3.311547 3.246534 4.944683 5.809129 4.827802 6.465537 5.592156 6.818886 6.340450 7.497223 4.332563 4.878690 6.738932 6.722386 1.771074 0.000000 2.500691 7.733805 3.124588 5.211378 5.734712 5.786496 3.297470 3.772149 5.090809 1.094823 4.037365 3.332083 4.515900 5.598039 4.596189 6.546040 5.706301 5.247975 6.559514 6.017692 3.216151 4.303079 5.823435 5.620860 1.770335 1.770605 0.000000 2.507804 4.091754 4.261641 6.096960 6.602168 7.841694 3.442211 3.686417 5.049577 3.270982 1.093218 4.034053 2.893611 3.007443 2.942417 3.173633 3.108592 6.923569 3.196376 7.604260 4.440242 3.637822 5.135021 5.530889 3.077877 3.592687 4.274186 0.000000 2.498486 5.052328 5.026100 6.090005 6.229911 7.818225 3.303492 4.087039 5.208051 4.035265 1.094494 3.314094 3.623663 3.258794 4.241690 3.601323 4.515295 7.099177 4.204441 7.285408 4.223100 3.024926 5.018647 5.940358 4.263183 4.322116 4.902500 1.769441 0.000000 2.481338 5.609767 5.357627 7.039788 7.300509 8.538934 4.075660 4.850925 6.240844 3.309803 1.095734 3.227949 4.447490 4.513537 4.618113 4.745449 4.843614 7.827465 4.885263 8.189827 4.857028 4.210187 6.306598 6.899363 3.588886 3.170152 4.320876 1.770978 1.769852 0.000000 2.496190 8.321638 5.690883 6.729913 6.594712 7.556897 3.992197 5.357006 6.557575 3.302002 3.270295 1.095149 5.817647 6.129304 6.360568 6.905587 7.113233 7.300303 7.336216 7.105590 4.080391 4.208513 6.737790 7.458815 4.287630 3.091650 3.661729 4.265543 3.613252 3.047151 0.000000 2.498560 8.043976 5.421931 5.740956 5.369346 6.719638 3.201473 4.716526 5.619470 4.037702 3.293039 1.095225 5.277989 5.335809 6.168124 6.248165 6.978499 6.523808 6.984840 6.012394 3.272734 3.012859 5.583846 6.631694 4.902580 4.263415 4.327816 4.315902 3.163596 3.533514 1.769941 0.000000 2.499129 8.784486 4.897399 5.452017 5.201153 5.963846 3.221091 4.642485 5.608621 3.287480 4.030600 1.095030 5.536322 6.011353 6.269383 7.069928 7.293351 5.888767 7.619257 5.517884 2.858061 3.552677 5.887543 6.557320 4.309782 3.526171 3.167713 4.905022 4.320319 4.238345 1.770680 1.770138 0.000000 3.316110 7.153178 0.964840 2.868192 3.789770 3.724611 2.431112 1.972638 2.809469 3.047975 4.759216 4.547088 3.208877 4.437003 3.608788 5.626565 4.996031 2.830323 5.820319 4.151819 2.258406 3.448650 3.773831 3.174524 2.969180 4.117118 2.636298 4.717598 5.310810 5.540681 5.352220 5.137140 4.346103 0.000000 4.035634 4.495214 4.115376 4.102545 4.424675 6.245842 2.969618 2.734448 2.899690 5.415229 3.758544 5.235709 2.161112 1.083211 3.394780 2.132661 3.871246 5.337747 3.359332 5.713576 3.874943 2.387784 2.267868 3.443603 5.292089 6.234762 5.925837 3.592691 3.300631 4.818561 6.050044 4.972990 5.804595 4.688258 0.000000 4.070920 4.501361 2.328401 4.914873 6.032044 6.473372 3.841224 2.762463 3.852094 3.686476 4.254873 5.931087 2.151414 3.390957 1.080599 3.872620 2.139528 5.258691 3.362287 6.808871 4.536222 4.559706 4.501308 3.670260 2.768421 4.501733 4.109696 3.497952 4.906774 4.996081 6.464875 6.468631 6.274137 3.171391 4.296333 0.000000 5.519287 2.598542 5.818003 6.413368 6.869052 8.593466 5.090276 4.698360 5.051489 6.683262 4.400396 6.851847 3.421234 2.165069 3.874874 1.082917 3.400974 7.561810 2.144988 8.155926 6.126659 4.642547 4.505467 5.227824 6.325622 7.292254 7.452441 3.846230 3.903843 5.210964 7.400283 6.614168 7.646076 6.572757 2.475437 4.955291 0.000000 5.545654 2.598387 4.735866 6.966533 8.002702 8.767731 5.645111 4.719654 5.656842 5.384426 4.826716 7.395760 3.418051 3.871170 2.167617 3.401318 1.083055 7.514436 2.142423 8.962207 6.568050 6.052154 5.952713 5.386611 4.443387 5.884151 6.115853 3.753626 5.324187 5.370467 7.741460 7.798237 8.009139 5.602236 4.954015 2.484583 4.282298 0.000000 5.792011 8.532434 2.894053 2.129400 3.234757 2.153469 4.297751 3.450694 2.840403 5.756529 7.132890 6.795101 4.665297 5.664202 5.197374 6.888578 6.510042 1.077789 7.219761 3.155559 3.877696 4.919282 3.799956 2.685865 5.603618 6.814481 5.226768 7.019177 7.452471 8.043145 7.739293 7.148469 6.424850 2.711780 5.705207 4.841070 7.731536 7.128353 0.000000 6.457787 10.629780 5.595472 3.137135 2.100212 2.153096 4.918002 5.258450 4.488212 7.232523 7.941017 6.367501 6.660159 7.051085 7.787589 8.422676 9.056329 3.141126 9.301455 1.078891 4.041807 4.899726 4.652215 5.170635 7.668015 8.126269 6.682772 8.348844 7.856462 8.775734 7.400874 6.235269 5.754953 5.077524 6.449436 7.813200 8.914162 9.949467 4.168948 0.000000 C14H20FN3OSi 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322436 0.2086129 0.1659482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.13D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.34D-07 NBFU= 567 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= 585 584 584 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70622232605 -1174.70622232602 0.000000000031 -1174.70622233 2 1.170476216171e+03 -6.246145902846e+03 2.154834434116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2196 237.54 0.0120 0.000 77 80 -0.31597 77 81 -0.15462 78 79 0.58751 78 80 -0.11675 -1174.51440524 2 Singlet-A 5.7341 216.22 0.1437 0.000 76 80 0.10867 77 79 0.23608 78 79 0.16240 78 80 0.61904 3 Singlet-A 5.9753 207.50 0.0127 0.000 75 79 0.14013 76 79 0.56535 77 79 0.13892 77 80 0.10543 78 79 0.13179 78 80 -0.11325 78 81 0.29314 4 Singlet-A 6.0144 206.15 0.0126 0.000 76 79 -0.30227 77 79 0.23963 77 80 -0.10959 78 81 0.56690 5 Singlet-A 6.1195 202.61 0.0057 0.000 78 82 0.67404 78 83 -0.14583 6 Singlet-A 6.1584 201.32 0.0895 0.000 75 80 0.16254 76 80 0.59850 77 79 -0.25688 78 81 0.12957 7 Singlet-A 6.3473 195.33 0.0121 0.000 72 80 0.35108 72 81 -0.40871 74 80 0.11002 74 81 -0.15140 75 81 0.16872 76 81 0.31589 77 79 -0.10671 8 Singlet-A 6.4191 193.15 0.0909 0.000 75 79 0.16240 76 79 -0.17861 77 79 0.10069 77 80 0.50970 77 81 -0.32125 78 79 0.16893 9 Singlet-A 6.4800 191.33 0.0494 0.000 75 79 0.11187 76 82 0.19319 77 80 -0.10924 77 81 0.10287 78 82 0.12466 78 83 0.58475 78 87 0.16204 10 Singlet-A 6.4905 191.02 0.0036 0.000 74 79 0.16414 75 79 0.60416 76 79 -0.11423 77 80 -0.11270 77 81 0.16534 78 83 -0.15473 PT36106.800S Thu Jul 29 15:54:10 2021 GINC-CIBELES2-317 PAULAPLA 29-Jul-2021 0 Electronic spectrum simeconazole CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7062223 RMSD=3.729e-09 PG=C01[X(C14H20F1N3O1Si1)] 0 -2.4594835068 0.3541820248 0.2097653447 0 0.3989259007 -5.259995954 -0.510412257 0 0.6092697165 0.6455298253 1.6208719316 0 1.9077845722 2.3730114347 -0.3691991215 0 1.4783940013 3.1882677249 -1.3736593262 0 2.1163677506 4.4122929704 0.4173722651 0 -0.7545777369 0.9780648048 -0.3784476264 0 0.5246836937 0.358227067 0.2139202696 0 1.8114641468 0.921479081 -0.4540653457 0 -2.5819631746 0.3514281521 2.0903108827 0 -2.8379766181 -1.3716730066 -0.4482065854 0 -3.7101065553 1.5724239982 -0.5034324867 0 0.5391668119 -1.1602755539 0.0378069991 0 0.5176512252 -1.710062856 -1.2510032866 0 0.5236786295 -2.0240877113 1.1353650447 0 0.4732822526 -3.0873671563 -1.4458776382 0 0.4772811085 -3.4080383275 0.9602646036 0 2.2733364719 3.120753134 0.6854655903 0 0.4507819803 -3.905475851 -0.3289127393 0 1.6273034332 4.3939263251 -0.8532917113 0 -0.7261917223 2.0592962571 -0.1929096179 0 -0.7303658084 0.8656621479 -1.4676119037 0 1.8542632029 0.6588409499 -1.5084276953 0 2.6792870618 0.4986117401 0.0525665259 0 -1.9232252364 -0.4026671871 2.5296439465 0 -3.6081800582 0.1277892191 2.4021871548 0 -2.3082408756 1.3251739353 2.5092772569 0 -2.1869494432 -2.1295480622 -0.0044555109 0 -2.7153923789 -1.4158539861 -1.534916647 0 -3.8752030602 -1.6385253219 -0.2167240927 0 -4.7323277113 1.2855362897 -0.2348968786 0 -3.6478644479 1.60657258 -1.5963543432 0 -3.5346573872 2.5851346269 -0.125643477 0 0.2193408615 1.5128776848 1.7839041547 0 0.5137534476 -1.0648055993 -2.1210455439 0 0.5307045561 -1.6231731138 2.1388152977 0 0.4469505278 -3.5188588018 -2.4387675973 0 0.4570874296 -4.0842675154 1.8060277638 0 2.6533171543 2.6941760375 1.5993995289 0 1.3825534291 5.2860015927 -1.4085442118 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF55/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point simeconazole CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1088 A 968 A 968 1394 1088 78 78 1746.1632856391 40 40 40 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 -0.0447408389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.340990 0.000000 3.390185 6.281867 0.000000 4.846019 7.781992 2.937808 0.000000 5.103543 8.560584 4.023445 1.363070 0.000000 6.119623 9.867298 4.231815 2.195648 2.261204 0.000000 1.908384 6.345186 2.442936 3.005684 3.295695 4.546381 0.000000 2.984173 5.666119 1.438475 2.512440 3.382174 4.360080 1.540003 0.000000 4.359299 6.341062 2.413873 1.457198 2.468789 3.610838 2.567779 1.555398 0.000000 1.884532 6.865678 3.238956 5.503982 6.044274 6.431459 3.134769 3.629345 5.108915 0.000000 1.885407 5.059690 4.498189 6.045755 6.346698 7.664791 3.141128 3.839069 5.184195 3.078748 0.000000 1.885954 7.972839 4.901919 5.676236 5.503525 6.546796 3.017289 4.463442 5.560028 3.080754 3.071053 0.000000 3.363786 4.138589 2.402487 3.810890 4.667356 5.803891 2.533682 1.528750 2.488851 4.029823 3.418479 5.081034 0.000000 3.906185 3.628305 3.715492 4.402448 4.993167 6.543899 3.099347 2.534536 3.038762 5.002173 3.466876 5.404398 1.401343 0.000000 3.925832 3.632526 2.714756 4.849118 5.863048 6.669270 3.597011 2.554307 3.586230 4.024923 3.772807 5.791847 1.396798 2.406949 0.000000 4.815239 2.366631 4.833008 5.747414 6.356025 7.900401 4.378902 3.824878 4.341114 5.802109 3.860491 6.332661 2.432970 1.391730 2.792117 0.000000 4.831370 2.366173 4.109165 6.101996 7.068287 8.008678 4.748424 3.839796 4.746061 4.976903 4.137814 6.669455 2.430472 2.788271 1.395755 2.427420 0.000000 5.502708 8.670669 3.125833 1.343527 2.208277 1.328378 3.858923 3.303285 2.519655 5.763392 6.898741 6.293838 4.664120 5.492643 5.452807 6.806143 6.776905 0.000000 5.186955 1.367610 4.953628 6.445454 7.243527 8.515656 5.030339 4.298755 5.016634 5.759463 4.153351 6.881194 2.770996 2.382134 2.385172 1.384709 1.382073 7.329295 0.000000 5.843924 9.737797 4.605253 2.096929 1.321578 1.361656 4.191294 4.317590 3.500170 6.536399 7.303763 6.047415 5.729508 6.216767 6.809086 7.592936 8.092107 2.099072 8.398765 0.000000 2.464521 7.412067 2.659323 2.658444 2.743892 3.740211 1.097402 2.150311 2.793300 3.402028 4.036875 3.039279 3.466988 4.107892 4.472193 5.431097 5.715759 3.300819 6.081305 3.380169 0.000000 2.462733 6.302001 3.373694 3.230859 3.206547 4.922971 1.095217 2.158747 2.737022 4.043719 3.238345 3.210609 2.825318 2.870335 4.086413 4.132273 5.061374 4.329365 5.045345 4.287732 1.746323 0.000000 4.653323 6.176299 3.367893 2.058904 2.560750 4.226796 2.860911 2.196505 1.087424 5.720623 5.221510 5.727727 2.725712 2.732124 3.994772 3.993131 4.952780 3.324124 4.918740 3.798892 3.217236 2.593212 0.000000 5.143203 6.219209 2.601180 2.070381 3.272692 3.970751 3.493863 2.165192 1.090234 5.644007 5.847131 6.502812 2.707811 3.354133 3.490432 4.468897 4.575441 2.727816 4.950530 4.135302 3.754102 3.751187 1.772862 0.000000 2.498446 6.182877 2.887579 5.548362 6.300921 6.630524 3.424785 3.454532 4.960221 1.093439 3.262413 4.036519 3.584215 4.686198 3.249670 5.362428 4.154231 5.781575 5.106557 6.859870 3.860887 4.360003 5.630474 5.303898 0.000000 2.485452 7.319041 4.320346 6.568673 7.035395 7.420708 4.074058 4.682112 6.177432 1.095629 3.311547 3.246534 4.944683 5.809129 4.827802 6.465537 5.592156 6.818886 6.340450 7.497223 4.332563 4.878690 6.738932 6.722386 1.771074 0.000000 2.500691 7.733805 3.124588 5.211378 5.734712 5.786496 3.297470 3.772149 5.090809 1.094823 4.037365 3.332083 4.515900 5.598039 4.596189 6.546040 5.706301 5.247975 6.559514 6.017692 3.216151 4.303079 5.823435 5.620860 1.770335 1.770605 0.000000 2.507804 4.091754 4.261641 6.096960 6.602168 7.841694 3.442211 3.686417 5.049577 3.270982 1.093218 4.034053 2.893611 3.007443 2.942417 3.173633 3.108592 6.923569 3.196376 7.604260 4.440242 3.637822 5.135021 5.530889 3.077877 3.592687 4.274186 0.000000 2.498486 5.052328 5.026100 6.090005 6.229911 7.818225 3.303492 4.087039 5.208051 4.035265 1.094494 3.314094 3.623663 3.258794 4.241690 3.601323 4.515295 7.099177 4.204441 7.285408 4.223100 3.024926 5.018647 5.940358 4.263183 4.322116 4.902500 1.769441 0.000000 2.481338 5.609767 5.357627 7.039788 7.300509 8.538934 4.075660 4.850925 6.240844 3.309803 1.095734 3.227949 4.447490 4.513537 4.618113 4.745449 4.843614 7.827465 4.885263 8.189827 4.857028 4.210187 6.306598 6.899363 3.588886 3.170152 4.320876 1.770978 1.769852 0.000000 2.496190 8.321638 5.690883 6.729913 6.594712 7.556897 3.992197 5.357006 6.557575 3.302002 3.270295 1.095149 5.817647 6.129304 6.360568 6.905587 7.113233 7.300303 7.336216 7.105590 4.080391 4.208513 6.737790 7.458815 4.287630 3.091650 3.661729 4.265543 3.613252 3.047151 0.000000 2.498560 8.043976 5.421931 5.740956 5.369346 6.719638 3.201473 4.716526 5.619470 4.037702 3.293039 1.095225 5.277989 5.335809 6.168124 6.248165 6.978499 6.523808 6.984840 6.012394 3.272734 3.012859 5.583846 6.631694 4.902580 4.263415 4.327816 4.315902 3.163596 3.533514 1.769941 0.000000 2.499129 8.784486 4.897399 5.452017 5.201153 5.963846 3.221091 4.642485 5.608621 3.287480 4.030600 1.095030 5.536322 6.011353 6.269383 7.069928 7.293351 5.888767 7.619257 5.517884 2.858061 3.552677 5.887543 6.557320 4.309782 3.526171 3.167713 4.905022 4.320319 4.238345 1.770680 1.770138 0.000000 3.316110 7.153178 0.964840 2.868192 3.789770 3.724611 2.431112 1.972638 2.809469 3.047975 4.759216 4.547088 3.208877 4.437003 3.608788 5.626565 4.996031 2.830323 5.820319 4.151819 2.258406 3.448650 3.773831 3.174524 2.969180 4.117118 2.636298 4.717598 5.310810 5.540681 5.352220 5.137140 4.346103 0.000000 4.035634 4.495214 4.115376 4.102545 4.424675 6.245842 2.969618 2.734448 2.899690 5.415229 3.758544 5.235709 2.161112 1.083211 3.394780 2.132661 3.871246 5.337747 3.359332 5.713576 3.874943 2.387784 2.267868 3.443603 5.292089 6.234762 5.925837 3.592691 3.300631 4.818561 6.050044 4.972990 5.804595 4.688258 0.000000 4.070920 4.501361 2.328401 4.914873 6.032044 6.473372 3.841224 2.762463 3.852094 3.686476 4.254873 5.931087 2.151414 3.390957 1.080599 3.872620 2.139528 5.258691 3.362287 6.808871 4.536222 4.559706 4.501308 3.670260 2.768421 4.501733 4.109696 3.497952 4.906774 4.996081 6.464875 6.468631 6.274137 3.171391 4.296333 0.000000 5.519287 2.598542 5.818003 6.413368 6.869052 8.593466 5.090276 4.698360 5.051489 6.683262 4.400396 6.851847 3.421234 2.165069 3.874874 1.082917 3.400974 7.561810 2.144988 8.155926 6.126659 4.642547 4.505467 5.227824 6.325622 7.292254 7.452441 3.846230 3.903843 5.210964 7.400283 6.614168 7.646076 6.572757 2.475437 4.955291 0.000000 5.545654 2.598387 4.735866 6.966533 8.002702 8.767731 5.645111 4.719654 5.656842 5.384426 4.826716 7.395760 3.418051 3.871170 2.167617 3.401318 1.083055 7.514436 2.142423 8.962207 6.568050 6.052154 5.952713 5.386611 4.443387 5.884151 6.115853 3.753626 5.324187 5.370467 7.741460 7.798237 8.009139 5.602236 4.954015 2.484583 4.282298 0.000000 5.792011 8.532434 2.894053 2.129400 3.234757 2.153469 4.297751 3.450694 2.840403 5.756529 7.132890 6.795101 4.665297 5.664202 5.197374 6.888578 6.510042 1.077789 7.219761 3.155559 3.877696 4.919282 3.799956 2.685865 5.603618 6.814481 5.226768 7.019177 7.452471 8.043145 7.739293 7.148469 6.424850 2.711780 5.705207 4.841070 7.731536 7.128353 0.000000 6.457787 10.629780 5.595472 3.137135 2.100212 2.153096 4.918002 5.258450 4.488212 7.232523 7.941017 6.367501 6.660159 7.051085 7.787589 8.422676 9.056329 3.141126 9.301455 1.078891 4.041807 4.899726 4.652215 5.170635 7.668015 8.126269 6.682772 8.348844 7.856462 8.775734 7.400874 6.235269 5.754953 5.077524 6.449436 7.813200 8.914162 9.949467 4.168948 0.000000 C14H20FN3OSi 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 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322436 0.2086129 0.1659482 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= 968 RedAO= T EigKep= 1.04D-06 NBF= 968 NBsUse= 966 1.00D-06 EigRej= 7.05D-07 NBFU= 966 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= 1072 1069 1072 1072 1072 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.71191642775 -1174.76960861299 -0.057692185236 -1174.76966000199 -0.000051388999 -1174.76989696533 -0.000236963343 -1174.76991265732 -0.000015691988 -1174.76991596655 -0.000003309229 -1174.76991621685 -0.000000250306 -1174.76991625442 -0.000000037573 -1174.76991625644 -0.000000002015 -1174.76991625660 -0.000000000161 -1174.76991625651 0.000000000090 -1174.76991626 11 1.170200145014e+03 -6.246316054299e+03 2.155216962796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828760195 LenY= 2827575363 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. PT30042.200S Thu Jul 29 16:25:34 2021 GINC-CIBELES2-317 PAULAPLA 29-Jul-2021 0 Single Point simeconazoleCONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7699163 RMSD=5.269e-09 Dipole=-0.3878227,-0.3163138,-0.0821528 Quadrupole=6.0298902,-16.0964233,10.066533,-6.5537747,-0.2865362,-0.9081694 PG=C01 [X(C14H20F1N3O1Si1)] 0 -2.4594835068 0.3541820248 0.2097653447 0 0.3989259007 -5.259995954 -0.510412257 0 0.6092697165 0.6455298253 1.6208719316 0 1.9077845722 2.3730114347 -0.3691991215 0 1.4783940013 3.1882677249 -1.3736593262 0 2.1163677506 4.4122929704 0.4173722651 0 -0.7545777369 0.9780648048 -0.3784476264 0 0.5246836937 0.358227067 0.2139202696 0 1.8114641468 0.921479081 -0.4540653457 0 -2.5819631746 0.3514281521 2.0903108827 0 -2.8379766181 -1.3716730066 -0.4482065854 0 -3.7101065553 1.5724239982 -0.5034324867 0 0.5391668119 -1.1602755539 0.0378069991 0 0.5176512252 -1.710062856 -1.2510032866 0 0.5236786295 -2.0240877113 1.1353650447 0 0.4732822526 -3.0873671563 -1.4458776382 0 0.4772811085 -3.4080383275 0.9602646036 0 2.2733364719 3.120753134 0.6854655903 0 0.4507819803 -3.905475851 -0.3289127393 0 1.6273034332 4.3939263251 -0.8532917113 0 -0.7261917223 2.0592962571 -0.1929096179 0 -0.7303658084 0.8656621479 -1.4676119037 0 1.8542632029 0.6588409499 -1.5084276953 0 2.6792870618 0.4986117401 0.0525665259 0 -1.9232252364 -0.4026671871 2.5296439465 0 -3.6081800582 0.1277892191 2.4021871548 0 -2.3082408756 1.3251739353 2.5092772569 0 -2.1869494432 -2.1295480622 -0.0044555109 0 -2.7153923789 -1.4158539861 -1.534916647 0 -3.8752030602 -1.6385253219 -0.2167240927 0 -4.7323277113 1.2855362897 -0.2348968786 0 -3.6478644479 1.60657258 -1.5963543432 0 -3.5346573872 2.5851346269 -0.125643477 0 0.2193408615 1.5128776848 1.7839041547 0 0.5137534476 -1.0648055993 -2.1210455439 0 0.5307045561 -1.6231731138 2.1388152977 0 0.4469505278 -3.5188588018 -2.4387675973 0 0.4570874296 -4.0842675154 1.8060277638 0 2.6533171543 2.6941760375 1.5993995289 0 1.3825534291 5.2860015927 -1.4085442118