Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization simeconazole CONF1 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2409,-.0045,.0296;2.3233,-3.9118,.1518;-.7487,1.5339,1.032;1.7422,2.0002,-.5263;1.9663,2.4115,.7276;3.8386,1.558,-.156;-1.8244,.813,-.9423;-.4825,.9689,-.2327;.4001,1.9345,-1.0543;-2.7044,-1.5571,.9489;-4.525,-.476,-1.2703;-4.0426,1.2051,1.2297;.2519,-.363,-.1094;.5248,-1.1208,-1.2474;.7103,-.8327,1.1156;1.2199,-2.3172,-1.172;1.4087,-2.0288,1.2144;2.8587,1.4766,-1.0262;1.6497,-2.7517,.0662;3.2336,2.1288,.899;-2.1827,1.8021,-1.2534;-1.6874,.2523,-1.8706;-.0399,2.9324,-1.052;.4728,1.6078,-2.0898;-3.5793,-2.0755,1.3494;-2.0454,-1.3332,1.7883;-2.1786,-2.2577,.2979;-5.4172,-.91,-.8138;-4.1325,-1.2083,-1.9791;-4.8471,.3937,-1.8475;-4.9242,.7593,1.6961;-4.3727,2.1112,.7166;-3.3665,1.5082,2.0292;.0771,1.8913,1.3943;.1966,-.7854,-2.2238;.5164,-.2809,2.0244;1.4244,-2.8974,-2.0622;1.7564,-2.3883,2.174;2.9188,1.0701,-2.0231;3.742,2.3531,1.8233; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589945/Gau-29339.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589945/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF1/opt-b3l #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 CONF1 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 1.9025 1.8824 1.887 1.8831 1.3442 1.4105 0.9701 1.3385 1.4437 1.3306 1.3097 1.3131 1.3435 1.526 1.097 1.093 1.5448 1.526 1.0906 1.0882 1.093 1.0903 1.0914 1.0921 1.0921 1.0924 1.0925 1.0923 1.09 1.3942 1.3898 1.3857 1.0833 1.3886 1.0807 1.3809 1.082 1.378 1.0822 1.0783 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 113.0624 105.1923 111.4994 108.9221 109.8719 108.049 108.7726 120.8122 109.4146 128.6568 102.6068 102.1609 117.4543 106.8089 107.8648 109.0818 109.6989 105.2269 106.9734 109.5337 111.5908 108.6005 111.8174 108.2722 111.4122 109.4287 107.4315 109.8922 110.893 107.6771 109.9967 112.2625 112.051 107.4092 107.4409 107.4464 111.5508 111.7225 111.4491 107.3629 107.2346 107.2688 110.6983 111.2313 112.4583 107.1628 107.5078 107.5435 120.1771 121.6643 118.115 121.5381 120.5372 117.9247 121.3112 120.6311 118.0496 118.4619 120.8642 120.6737 118.7228 120.7203 120.5568 110.6599 122.8518 126.4744 118.9896 119.1631 121.8473 115.1311 121.5605 123.3058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -45.3199 -168.1264 79.1908 -164.0595 73.1341 -39.5488 79.067 -43.7394 -156.4223 -170.6138 69.848 -51.1727 -54.0594 -173.5976 65.3817 64.116 -55.4222 -176.443 -176.8911 62.9286 -57.0615 61.6291 -58.5512 -178.5413 -57.688 -177.8683 62.1416 173.4877 54.4616 -66.2363 -60.3512 -179.3774 59.9248 58.3629 -60.6632 178.639 -163.0019 -45.476 74.4039 170.1273 1.2063 -60.186 61.5403 178.1708 106.3941 -131.8796 -15.2491 -1.7603 179.5192 -169.5592 11.7204 -0.3052 179.136 1.4491 -179.8876 -0.701 179.8687 -48.618 -166.7548 73.8348 73.0204 -45.1163 -164.5268 -172.2057 69.6576 -49.7529 70.5048 -50.9523 -169.8841 -172.9934 65.5496 -53.3822 -51.3873 -172.8443 68.2238 175.6902 -6.7564 55.9147 -126.5319 -63.6892 113.8643 178.3201 -1.6056 0.681 -179.2447 -178.2804 2.7759 -0.6783 -179.622 -0.2658 179.9049 179.6618 -0.1675 0.2637 -179.6493 179.2338 -0.6792 179.9083 -0.1736 -0.2622 179.656 -179.907 0.175 0.0061 -179.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1782.4994806548 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= 1.07D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.65D-07 NBFU= 567 Berny optimization. local minimum Step number 37 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00257 0.00272 0.00463 0.00641 0.00864 0.01010 0.01103 0.01469 0.01537 0.01893 0.02211 0.02262 0.02289 0.02301 0.02310 0.02342 0.02352 0.02491 0.02640 0.02670 0.03734 0.04360 0.04456 0.04838 0.05014 0.05078 0.05263 0.05358 0.05516 0.05818 0.05870 0.05895 0.05979 0.06008 0.06092 0.06675 0.07837 0.08339 0.09369 0.09666 0.11661 0.12873 0.13236 0.14714 0.15133 0.15399 0.15583 0.15788 0.15922 0.15973 0.15989 0.15993 0.16003 0.16008 0.16010 0.16015 0.16082 0.16167 0.16251 0.16994 0.18265 0.19247 0.20299 0.20482 0.20550 0.20889 0.22018 0.22429 0.23281 0.23794 0.24439 0.24957 0.25041 0.26962 0.28568 0.28840 0.32013 0.33699 0.33941 0.34174 0.34458 0.34483 0.34503 0.34545 0.34576 0.34584 0.34639 0.34730 0.34820 0.34904 0.35212 0.35686 0.35751 0.35785 0.36140 0.36175 0.36281 0.37251 0.40402 0.43156 0.43902 0.44684 0.47442 0.47813 0.48615 0.49198 0.49843 0.50624 0.53742 0.54751 0.58548 0.60263 0.63162 -2.79788996e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.60672 3.56456 3.56469 3.55982 2.58480 2.71468 1.83618 2.57909 2.75688 2.53520 2.50080 2.51201 2.56938 2.90560 2.07206 2.07059 2.93170 2.89763 2.05999 2.05586 2.07072 2.06601 2.06838 2.06954 2.06975 2.06935 2.07055 2.06795 2.06649 2.64773 2.63715 2.62945 2.04709 2.63799 2.04371 2.61742 2.04642 2.61144 2.04666 2.03728 2.03871 1.94017 1.83887 1.96471 1.90137 1.90438 1.91258 1.88870 2.11631 1.90723 2.24431 1.79407 1.79352 2.08714 1.88368 1.84997 1.87987 1.89627 1.85452 1.86242 1.88965 1.94305 1.89722 1.94561 1.92374 1.95530 1.90054 1.86755 1.90028 1.93684 1.90235 1.91693 1.95254 1.94132 1.88486 1.88198 1.88386 1.93539 1.93885 1.94033 1.88151 1.88316 1.88219 1.91949 1.94676 1.94145 1.88352 1.88483 1.88565 2.09376 2.11775 2.07141 2.11476 2.09860 2.06974 2.11303 2.09305 2.07702 2.06209 2.12278 2.09830 2.06368 2.12106 2.09844 1.92870 2.14215 2.21227 2.06931 2.07253 2.14135 2.00092 2.12521 2.15704 -1.27320 2.85529 0.87428 2.95295 0.79826 -1.18275 0.86940 -1.28530 3.01688 -2.98836 1.20198 -0.90629 -0.96958 -3.06243 1.11249 1.11784 -0.97501 -3.08328 3.11016 1.01817 -1.07797 1.02716 -1.06484 3.12220 -1.05517 3.13602 1.03988 3.03666 0.94752 -1.15914 -1.08397 3.11008 1.00341 0.99651 -1.09263 3.08389 -2.87569 -0.83627 1.28099 2.98924 0.01969 -1.10316 0.99980 3.05358 1.83020 -2.35003 -0.29626 -0.02611 3.12708 -2.97936 0.17383 -0.00743 3.12886 0.02004 -3.13373 -0.00753 3.13949 -1.16654 3.08227 0.95835 0.99001 -1.04437 3.11490 2.99194 0.95755 -1.16636 1.20295 -0.90016 -2.99397 -3.06339 1.11668 -0.97713 -0.92619 -3.02930 1.16007 -3.10736 0.05960 1.09835 -2.01788 -1.01012 2.15684 -3.10836 0.01872 0.00854 3.13562 3.10733 -0.02061 -0.00921 -3.13715 -0.00173 3.13506 -3.12905 0.00774 0.00308 -3.13582 3.13114 -0.00776 3.13793 -0.00475 0.00106 3.14157 -3.13858 0.00410 0.00035 -3.14016 -0.00000 -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 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-0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00000 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 -0.00000 0.00023 0.00015 0.00021 0.00012 0.00019 0.00011 -0.00005 -0.00003 0.00003 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00005 -0.00004 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00005 0.00009 0.00008 0.00012 0.00014 0.00013 0.00018 0.00010 0.00009 0.00013 0.00071 0.00071 0.00067 0.00070 0.00069 0.00065 0.00070 0.00069 0.00065 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00014 -0.00002 -0.00025 -0.00027 -0.00027 -0.00007 -0.00009 -0.00008 0.00005 -0.00003 -0.00012 -0.00020 -0.00002 0.00002 -0.00005 0.00003 0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00006 -0.00003 -0.00006 -0.00007 -0.00004 -0.00007 -0.00017 -0.00014 -0.00014 -0.00019 -0.00016 -0.00015 -0.00016 -0.00013 -0.00012 0.00010 0.00008 0.00010 0.00007 0.00007 0.00005 0.00000 -0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 3.60671 3.56456 3.56468 3.55983 2.58479 2.71469 1.83617 2.57909 2.75687 2.53521 2.50081 2.51202 2.56938 2.90560 2.07206 2.07059 2.93169 2.89764 2.05999 2.05586 2.07072 2.06601 2.06838 2.06955 2.06975 2.06935 2.07055 2.06795 2.06649 2.64774 2.63716 2.62945 2.04709 2.63799 2.04371 2.61742 2.04642 2.61144 2.04666 2.03728 2.03871 1.94015 1.83890 1.96471 1.90142 1.90439 1.91252 1.88871 2.11633 1.90722 2.24433 1.79407 1.79351 2.08714 1.88366 1.85000 1.87988 1.89626 1.85451 1.86241 1.88961 1.94305 1.89723 1.94562 1.92376 1.95530 1.90052 1.86758 1.90027 1.93684 1.90235 1.91698 1.95250 1.94132 1.88487 1.88198 1.88385 1.93535 1.93891 1.94031 1.88151 1.88315 1.88220 1.91947 1.94676 1.94148 1.88351 1.88483 1.88565 2.09375 2.11776 2.07140 2.11476 2.09859 2.06974 2.11303 2.09305 2.07702 2.06209 2.12278 2.09830 2.06369 2.12106 2.09843 1.92871 2.14215 2.21226 2.06931 2.07253 2.14135 2.00093 2.12521 2.15703 -1.27325 2.85524 0.87424 2.95284 0.79814 -1.18286 0.86934 -1.28535 3.01683 -2.98827 1.20206 -0.90617 -0.96944 -3.06230 1.11266 1.11794 -0.97492 -3.08314 3.11088 1.01887 -1.07730 1.02785 -1.06415 3.12286 -1.05447 3.13671 1.04053 3.03667 0.94755 -1.15914 -1.08398 3.11009 1.00340 0.99652 -1.09260 3.08390 -2.87570 -0.83629 1.28096 2.98938 0.01967 -1.10341 0.99953 3.05331 1.83013 -2.35012 -0.29634 -0.02606 3.12704 -2.97948 0.17363 -0.00744 3.12888 0.01999 -3.13369 -0.00748 3.13949 -1.16658 3.08225 0.95831 0.98995 -1.04440 3.11485 2.99187 0.95752 -1.16643 1.20278 -0.90030 -2.99411 -3.06358 1.11653 -0.97728 -0.92635 -3.02943 1.15995 -3.10726 0.05968 1.09844 -2.01780 -1.01005 2.15689 -3.10835 0.01872 0.00856 3.13564 3.10732 -0.02061 -0.00924 -3.13717 -0.00174 3.13505 -3.12905 0.00774 0.00309 -3.13582 3.13115 -0.00777 3.13793 -0.00475 0.00107 3.14157 -3.13859 0.00410 0.00036 -3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001654 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.223949e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.9086 1.8863 1.8864 1.8838 1.3678 1.4365 0.9717 1.3648 1.4589 1.3416 1.3234 1.3293 1.3597 1.5376 1.0965 1.0957 1.5514 1.5334 1.0901 1.0879 1.0958 1.0933 1.0945 1.0952 1.0953 1.0951 1.0957 1.0943 1.0935 1.4011 1.3955 1.3914 1.0833 1.396 1.0815 1.3851 1.0829 1.3819 1.083 1.0781 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 111.1638 105.3595 112.5696 108.9407 109.1131 109.5828 108.2145 121.2555 109.2762 128.5897 102.7927 102.7611 119.5843 107.927 105.9956 107.7084 108.6483 106.2561 106.7086 108.2687 111.3285 108.7028 111.4751 110.2224 112.0306 108.893 107.0025 108.8778 110.973 108.9964 109.8322 111.8722 111.2294 107.9946 107.8294 107.9373 110.8899 111.0879 111.1729 107.8028 107.8968 107.8415 109.979 111.5409 111.237 107.9178 107.993 108.0399 119.9634 121.3379 118.6831 121.1667 120.2407 118.5874 121.0679 119.9231 119.0045 118.1493 121.6263 120.2238 118.2403 121.528 120.2316 110.5062 122.7363 126.7537 118.5626 118.7472 122.6902 114.6445 121.7655 123.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450635642 PCM SMD-Coulomb. 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4.240623 5.845261 0.000000 7.799407 7.105007 4.683566 3.140939 2.101997 2.153041 6.499031 4.995101 4.483172 8.349880 9.379649 7.692701 5.015459 5.760429 4.876081 6.319035 5.518894 3.143540 6.187447 1.078838 6.730623 6.954707 4.803904 5.198061 9.306012 7.727767 8.637593 10.221983 9.694776 9.396716 8.693918 7.630303 6.986162 3.749295 6.214760 4.669158 7.103295 5.808105 4.171454 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0244,-.484,.0194;1.0526,4.4067,-.1472;-.1556,-1.7419,-1.1669;2.3019,-1.6384,.5095;2.6973,-2.0353,-.735;4.281,-.7366,.2166;-1.4989,-1.3532,.7676;-.1147,-1.1354,.1347;.945,-1.8828,.9864;-3.0137,1.3624,.4054;-4.5145,-1.2769,.8617;-3.1513,-.7236,-1.8447;.2332,.3553,.0447;.3619,1.1157,1.2144;.3977,.9891,-1.1877;.6381,2.4784,1.1608;.6744,2.3552,-1.2639;3.2487,-.8539,1.0458;.7853,3.0667,-.0845;3.8889,-1.4728,-.8571;-1.6956,-2.4319,.7764;-1.4575,-1.0404,1.8169;.7425,-2.953,.9416;.9094,-1.5588,2.0243;-3.9675,1.8105,.105;-2.2131,1.8847,-.1251;-2.8816,1.5425,1.4769;-5.4474,-.8177,.518;-4.4627,-1.1567,1.9491;-4.5672,-2.349,.6448;-4.0928,-.3013,-2.2133;-3.1288,-1.7835,-2.116;-2.33,-.2233,-2.3652;.757,-1.835,-1.4874;.2337,.6506,2.1844;.2986,.4222,-2.1034;.7333,3.0743,2.0599;.7983,2.8557,-2.2164;3.1523,-.4085,2.0229;4.4903,-1.6029,-1.7433; 0.3919377 0.2558866 0.1835355 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= 584 582 582 584 584 MxSgAt= 40 MxSgA2= 40. 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= 1.10D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.55D-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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 -8.95338544e-01 -5.27607458e-01 1.63825455e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.003496673 -0.001283511 -0.001713456 0.008043592 -0.013721273 0.001079987 -0.003278511 0.007468603 0.013069641 -0.006168537 0.000289935 -0.010150276 -0.008369994 0.008939132 0.014422853 0.014987231 -0.004313883 0.000827256 -0.004625968 -0.000091136 -0.002491570 0.000969407 -0.004196854 -0.012058671 -0.005141887 0.003653602 -0.007196568 0.000561557 -0.000518064 0.000649250 -0.000478470 -0.000264339 -0.000276686 0.000129487 0.000504497 0.000481621 0.000104034 -0.001300050 0.000791928 -0.001646291 0.000947058 -0.005570357 -0.000729298 0.002361372 0.004377770 0.000744811 -0.002675896 -0.004270421 0.001928996 -0.001852836 0.005115580 0.000427759 -0.005557296 -0.016281180 -0.005377659 0.009342627 -0.000857562 0.009964887 0.003186024 0.014504836 0.000016106 0.000942965 0.001418929 0.000022939 -0.000721667 0.000387750 -0.000565881 0.000159661 0.002058452 0.000101656 -0.001506206 0.000141285 -0.002263812 -0.000195658 0.000279082 0.001200689 0.001256392 0.001112787 0.000982127 -0.000642324 -0.001866111 -0.001417520 -0.000782855 0.001793856 0.001697269 -0.001443207 -0.000904898 -0.000027862 0.002246367 -0.000649866 -0.001679599 -0.001727082 0.000408235 -0.000087437 0.001481753 -0.001711199 0.002229147 0.000002430 0.001190276 0.001395103 0.000446235 0.000988405 -0.000183990 0.000775325 0.000181680 -0.000554532 0.001434558 -0.000067873 0.000671856 -0.001263951 -0.000068996 0.000646270 -0.001207730 0.000231286 -0.000894188 -0.000231960 0.000024701 0.000163187 0.000059242 0.000598243 0.016281180 0.004529173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.70917067670 -1174.70917199647 -0.000001319779 -1174.70917200117 -0.000000004697 -1174.70917201059 -0.000000009415 -1174.70917201100 -0.000000000416 -1174.70917201092 0.000000000082 -1174.70917201094 -0.000000000016 -1174.70917201093 0.000000000002 -1174.70917201 8 1.170481438785e+03 -6.303305320757e+03 2.183694671446e+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) PT277899.200S 2021-07-29T11:21:55.000 Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.421507 -0.194943 -0.295754 0.245409 -0.271018 -0.250862 -0.768405 0.803476 -0.652741 -0.909508 -0.862359 -0.894599 0.996477 -0.624584 -1.136707 0.189107 -0.002522 -0.128186 -0.434710 -0.023867 0.204852 0.197007 0.218237 0.212151 0.179219 0.189087 0.186472 0.170156 0.172286 0.174712 0.174271 0.182996 0.178237 0.302271 0.172197 0.167778 0.170516 0.169628 0.196293 0.176424 -0.00000 -66.07104 -24.69432 -19.12584 -14.40835 -14.35055 -14.31756 -10.26124 -10.24876 -10.24465 -10.22868 -10.21785 -10.18643 -10.18374 -10.18318 -10.18302 -10.18162 -10.14946 -10.13464 -10.13388 -10.13306 -5.24395 -3.60221 -3.60192 -3.60184 -1.22940 -1.09229 -1.03260 -0.91541 -0.87341 -0.85473 -0.79429 -0.76214 -0.74424 -0.71827 -0.69562 -0.67020 -0.66936 -0.63850 -0.63435 -0.62880 -0.60815 -0.58354 -0.55223 -0.54232 -0.53147 -0.49742 -0.49438 -0.47880 -0.47465 -0.45725 -0.44929 -0.44618 -0.43501 -0.43113 -0.42696 -0.41354 -0.41079 -0.40641 -0.40519 -0.39752 -0.39252 -0.38319 -0.37751 -0.37534 -0.37330 -0.36309 -0.35886 -0.35059 -0.33532 -0.31002 -0.30217 -0.29711 -0.29235 -0.29133 -0.28808 -0.27162 -0.26695 -0.25090 -0.02566 -0.01603 -0.01439 -0.00110 0.01264 0.01569 0.01877 0.02579 0.02720 0.03300 0.03625 0.03669 0.04319 0.05114 0.05562 0.05598 0.05932 0.06384 0.06941 0.07072 0.07595 0.07921 0.08196 0.08579 0.09160 0.09468 0.09998 0.10067 0.10390 0.10491 0.11060 0.11369 0.11484 0.11961 0.12107 0.12287 0.12704 0.13304 0.13621 0.13838 0.14332 0.14397 0.15082 0.15288 0.15336 0.15567 0.15712 0.16251 0.16494 0.16785 0.16817 0.17351 0.17545 0.17770 0.18011 0.18218 0.18298 0.18792 0.19019 0.19376 0.19898 0.20145 0.20272 0.20923 0.21030 0.21300 0.21645 0.21903 0.22010 0.22387 0.22859 0.23187 0.23590 0.23663 0.23721 0.24064 0.24189 0.24474 0.24831 0.25021 0.25460 0.25883 0.25944 0.26408 0.26739 0.27303 0.27663 0.27733 0.28114 0.28375 0.29119 0.30345 0.30453 0.31043 0.31323 0.31538 0.32395 0.32485 0.33297 0.33472 0.33819 0.34329 0.34751 0.35092 0.35237 0.35735 0.35982 0.36308 0.36670 0.36896 0.37933 0.38245 0.38751 0.39120 0.39909 0.40755 0.41019 0.41543 0.42245 0.42594 0.43387 0.44253 0.44932 0.45581 0.46927 0.47479 0.48122 0.49695 0.51058 0.52141 0.52973 0.53689 0.54252 0.55430 0.55641 0.55766 0.57055 0.57456 0.57929 0.58331 0.58880 0.59707 0.60026 0.60848 0.61373 0.61733 0.62513 0.62915 0.63773 0.64129 0.64285 0.64684 0.65118 0.66116 0.66883 0.67433 0.67581 0.67616 0.68117 0.69104 0.69837 0.70144 0.70656 0.71510 0.72269 0.72603 0.73288 0.73735 0.74397 0.74747 0.75095 0.75711 0.75854 0.76414 0.77046 0.77660 0.78266 0.78983 0.79729 0.80224 0.80878 0.81143 0.81383 0.83155 0.84285 0.84876 0.84944 0.85755 0.86472 0.86948 0.87458 0.87900 0.88860 0.89196 0.89756 0.90850 0.91497 0.92407 0.93003 0.93486 0.95316 0.96445 0.97615 0.98369 0.98889 0.99881 1.00441 1.01722 1.02138 1.04399 1.04852 1.05980 1.06910 1.07921 1.08581 1.10287 1.10414 1.11579 1.12755 1.12969 1.13559 1.14277 1.15824 1.17402 1.18106 1.19524 1.20661 1.20761 1.22871 1.25019 1.26162 1.26639 1.28369 1.29213 1.29891 1.31090 1.32180 1.33490 1.34276 1.35085 1.39295 1.41166 1.41915 1.42776 1.45461 1.45790 1.46597 1.47146 1.47845 1.48689 1.49777 1.51355 1.52003 1.52047 1.53000 1.53298 1.54307 1.55615 1.56628 1.57237 1.57828 1.58665 1.59318 1.60644 1.61089 1.61961 1.62147 1.62810 1.63752 1.64076 1.65003 1.65397 1.66258 1.67080 1.67210 1.67820 1.68720 1.69916 1.71334 1.73199 1.73630 1.74115 1.74664 1.75019 1.75568 1.76302 1.77600 1.77955 1.78285 1.79453 1.80078 1.81321 1.81589 1.82470 1.83692 1.84665 1.84938 1.85195 1.86139 1.86917 1.88696 1.89836 1.91499 1.92161 1.92956 1.93985 1.95902 1.96479 1.97505 1.98537 1.99565 2.00490 2.01356 2.02865 2.05035 2.06206 2.08305 2.08566 2.09055 2.09901 2.10820 2.11559 2.13687 2.15833 2.16900 2.18769 2.19581 2.20069 2.21752 2.22294 2.23377 2.24501 2.26708 2.28634 2.29147 2.30915 2.31063 2.32358 2.33549 2.34657 2.35614 2.36466 2.40034 2.42046 2.43851 2.44432 2.45352 2.46045 2.47022 2.48319 2.48967 2.51009 2.53409 2.53482 2.54489 2.54685 2.56442 2.57053 2.57346 2.58806 2.59406 2.59758 2.61494 2.62267 2.62800 2.63257 2.64325 2.65122 2.67980 2.68428 2.69520 2.71040 2.71668 2.71808 2.73882 2.74781 2.75084 2.75728 2.77733 2.78222 2.78941 2.81075 2.82034 2.83891 2.84536 2.85985 2.87278 2.87716 2.89057 2.90834 2.91450 2.92573 2.93721 2.93928 2.95216 2.96275 2.99043 2.99427 3.03063 3.04780 3.05473 3.06285 3.08820 3.11668 3.12576 3.14075 3.14847 3.16679 3.17221 3.20824 3.22129 3.25051 3.26487 3.32340 3.33764 3.35149 3.35608 3.42992 3.43795 3.52204 3.54271 3.56336 3.57122 3.62984 3.66999 3.68776 3.70613 3.75008 3.76183 3.76743 3.77773 3.78344 3.78972 3.79975 3.80409 3.81547 3.82594 3.85238 3.87287 3.90419 3.93388 3.94366 3.96801 4.00265 4.02394 4.10676 4.12532 4.15412 4.18470 4.19977 4.25288 4.34476 4.46344 4.65359 4.80940 4.84949 4.86748 5.07768 5.19534 5.42768 5.47640 5.69428 5.88536 6.34789 6.44006 6.71901 11.57084 11.59137 11.63460 23.62843 23.79220 23.88908 23.91727 23.93882 23.95488 23.97024 23.97756 23.98429 23.99648 24.01000 24.08128 24.10608 24.19282 35.48119 35.53328 35.67049 49.98498 66.79960 141.33121 1-A. Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.460186 -0.205275 -0.328523 0.206528 -0.267809 -0.249788 -1.083174 1.224345 -0.623218 -0.907647 -0.835088 -0.911168 0.921836 -0.926835 -0.864250 0.159359 0.018647 -0.126407 -0.486974 -0.025509 0.210836 0.203822 0.220670 0.210603 0.176115 0.176674 0.186784 0.172241 0.175159 0.175580 0.175972 0.186881 0.186855 0.312402 0.176047 0.172249 0.173461 0.174296 0.201285 0.182832 -0.00000 -8.97014875e-01 -6.75352167e-01 1.68709697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2800 -1.7166 4.2882 5.1511 -147.7094 -142.5643 -114.1722 -3.4894 -1.5816 -5.4572 -12.8941 -7.7490 20.6431 -3.4894 -1.5816 -5.4572 -84.4004 -42.8951 15.0028 -8.9954 2.2865 -20.3772 36.1272 17.4341 15.0049 5.1364 -5462.5060 -2905.9090 -825.4882 -41.8080 -80.8249 -12.1132 -18.0381 -19.3515 -8.4694 -1292.3471 -908.0249 -536.3335 32.1584 9.3632 -11.5957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1174.709172 3.287E-9 3.489E-6 -10.6667169,-5.4286038,16.0953207,1.800919,0.2708864,0.6515919 C01 [X(C14H20F1N3O1Si1)] -0.9308832 0.1030795 -1.7971821 0.000000903 -0.000000982 -0.000000191 0.000001048 0.000000202 -0.000009180 0.000006199 -0.000003045 0.000002354 -0.000002483 -0.000003689 0.000001878 -0.000001936 -0.000004458 -0.000003461 -0.000001887 -0.000001817 0.000001158 -0.000004556 -0.000000044 0.000004621 0.000000382 0.000000114 -0.000001001 0.000000684 0.000003509 0.000003246 -0.000001830 -0.000000280 -0.000000037 -0.000000062 0.000002659 0.000004902 0.000002794 -0.000003236 0.000006057 -0.000002309 0.000000706 -0.000000268 0.000000545 0.000000956 -0.000004328 0.000003504 -0.000002538 -0.000001421 -0.000001872 0.000002019 -0.000006993 0.000001370 -0.000003276 -0.000005060 -0.000003352 0.000010104 -0.000002328 0.000002270 -0.000003565 -0.000004016 0.000004247 0.000001562 -0.000009917 -0.000003438 0.000001468 0.000004133 -0.000001321 0.000003253 0.000002201 -0.000001784 0.000002063 0.000002869 -0.000005026 0.000002727 -0.000000868 0.000000880 -0.000000237 0.000000521 0.000002805 0.000000837 -0.000000300 -0.000000917 0.000001149 0.000000723 -0.000001191 0.000002055 0.000008968 -0.000006279 0.000002185 0.000006323 0.000000308 0.000002223 0.000008345 0.000003005 -0.000002034 0.000005236 0.000002479 -0.000001541 0.000006042 0.000003302 -0.000003169 0.000003575 0.000001260 -0.000000733 -0.000000231 -0.000002622 0.000002189 -0.000002582 0.000002881 -0.000002520 -0.000002039 -0.000002393 0.000001243 -0.000006781 0.000004604 -0.000004314 -0.000005619 -0.000003086 0.000000731 -0.000003905 0.000002876 -0.000002478 -0.000002628 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization simeconazole CONF1 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; Optimization simeconazole CONF1 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/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.9086 1.8863 1.8864 1.8838 1.3678 1.4365 0.9717 1.3648 1.4589 1.3416 1.3234 1.3293 1.3597 1.5376 1.0965 1.0957 1.5514 1.5334 1.0901 1.0879 1.0958 1.0933 1.0945 1.0952 1.0953 1.0951 1.0957 1.0943 1.0935 1.4011 1.3955 1.3914 1.0833 1.396 1.0815 1.3851 1.0829 1.3819 1.083 1.0781 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 111.1638 105.3595 112.5696 108.9407 109.1131 109.5828 108.2145 121.2555 109.2762 128.5897 102.7927 102.7611 119.5843 107.927 105.9956 107.7084 108.6483 106.2561 106.7086 108.2687 111.3285 108.7028 111.4751 110.2224 112.0306 108.893 107.0025 108.8778 110.973 108.9964 109.8322 111.8722 111.2294 107.9946 107.8294 107.9373 110.8899 111.0879 111.1729 107.8028 107.8968 107.8415 109.979 111.5409 111.237 107.9178 107.993 108.0399 119.9634 121.3379 118.6831 121.1667 120.2407 118.5874 121.0679 119.9231 119.0045 118.1493 121.6263 120.2238 118.2403 121.528 120.2316 110.5062 122.7363 126.7537 118.5626 118.7472 122.6902 114.6445 121.7655 123.5892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -72.9489 163.596 50.0925 169.1918 45.7367 -67.7667 49.813 -73.6421 172.8545 -171.2205 68.8682 -51.9268 -55.553 -175.4643 63.7407 64.0476 -55.8637 -176.6587 178.1991 58.3367 -61.7634 58.8517 -61.0108 178.8892 -60.4568 179.6807 59.5806 173.988 54.2891 -66.414 -62.1067 178.1944 57.4913 57.0957 -62.6032 176.6937 -164.765 -47.9149 73.3953 171.271 1.1281 -63.2062 57.2844 174.957 104.8625 -134.6468 -16.9742 -1.4958 179.1684 -170.7047 9.9595 -0.4255 179.2702 1.1482 -179.5492 -0.4312 179.8794 -66.8376 176.6008 54.9095 56.7237 -59.8379 178.4707 171.4254 54.8638 -66.8276 68.9242 -51.5752 -171.5419 -175.5194 63.9811 -55.9855 -53.0667 -173.5662 66.4672 -178.0386 3.4148 62.9307 -115.6158 -57.8756 123.5779 -178.0958 1.0729 0.4892 179.6578 178.0368 -1.1808 -0.5279 -179.7455 -0.0993 179.6257 -179.2813 0.4436 0.1763 -179.6694 179.401 -0.4447 179.7899 -0.2721 0.0609 179.9989 -179.8275 0.2346 0.0202 -179.9176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00146 0.00170 0.00257 0.00339 0.00577 0.00601 0.00727 0.00872 0.01041 0.01640 0.01723 0.01764 0.02114 0.02230 0.02302 0.02356 0.02422 0.02538 0.02568 0.02643 0.02828 0.02934 0.03238 0.03266 0.03391 0.03505 0.03651 0.03667 0.03891 0.03911 0.03986 0.04282 0.05238 0.05702 0.06096 0.06107 0.07001 0.07216 0.07440 0.07612 0.08079 0.08351 0.09557 0.09936 0.09969 0.10033 0.10067 0.10338 0.10376 0.10902 0.11106 0.11145 0.11209 0.11826 0.11908 0.12331 0.12403 0.12645 0.12939 0.15758 0.16563 0.17262 0.17753 0.17903 0.18080 0.18170 0.18658 0.19141 0.19498 0.20493 0.21422 0.22129 0.23008 0.24156 0.25327 0.25652 0.27645 0.28796 0.31249 0.31571 0.32684 0.32969 0.33005 0.33042 0.33081 0.33161 0.33297 0.33442 0.33762 0.33925 0.34001 0.34279 0.34448 0.34651 0.35246 0.35849 0.36042 0.36312 0.36527 0.36951 0.37200 0.37533 0.38824 0.40411 0.41295 0.42697 0.43518 0.46768 0.47281 0.48515 0.49768 0.51237 0.55494 Angle between quadratic step and forces= 71.66 degrees. 1 2 0.00043088 0.00000012 0.00000011 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 3.60672 3.56456 3.56469 3.55982 2.58480 2.71468 1.83618 2.57909 2.75688 2.53520 2.50080 2.51201 2.56938 2.90560 2.07206 2.07059 2.93170 2.89763 2.05999 2.05586 2.07072 2.06601 2.06838 2.06954 2.06975 2.06935 2.07055 2.06795 2.06649 2.64773 2.63715 2.62945 2.04709 2.63799 2.04371 2.61742 2.04642 2.61144 2.04666 2.03728 2.03871 1.94017 1.83887 1.96471 1.90137 1.90438 1.91258 1.88870 2.11631 1.90723 2.24431 1.79407 1.79352 2.08714 1.88368 1.84997 1.87987 1.89627 1.85452 1.86242 1.88965 1.94305 1.89722 1.94561 1.92374 1.95530 1.90054 1.86755 1.90028 1.93684 1.90235 1.91693 1.95254 1.94132 1.88486 1.88198 1.88386 1.93539 1.93885 1.94033 1.88151 1.88316 1.88219 1.91949 1.94676 1.94145 1.88352 1.88483 1.88565 2.09376 2.11775 2.07141 2.11476 2.09860 2.06974 2.11303 2.09305 2.07702 2.06209 2.12278 2.09830 2.06368 2.12106 2.09844 1.92870 2.14215 2.21227 2.06931 2.07253 2.14135 2.00092 2.12521 2.15704 -1.27320 2.85529 0.87428 2.95295 0.79826 -1.18275 0.86940 -1.28530 3.01688 -2.98836 1.20198 -0.90629 -0.96958 -3.06243 1.11249 1.11784 -0.97501 -3.08328 3.11016 1.01817 -1.07797 1.02716 -1.06484 3.12220 -1.05517 3.13602 1.03988 3.03666 0.94752 -1.15914 -1.08397 3.11008 1.00341 0.99651 -1.09263 3.08389 -2.87569 -0.83627 1.28099 2.98924 0.01969 -1.10316 0.99980 3.05358 1.83020 -2.35003 -0.29626 -0.02611 3.12708 -2.97936 0.17383 -0.00743 3.12886 0.02004 -3.13373 -0.00753 3.13949 -1.16654 3.08227 0.95835 0.99001 -1.04437 3.11490 2.99194 0.95755 -1.16636 1.20295 -0.90016 -2.99397 -3.06339 1.11668 -0.97713 -0.92619 -3.02930 1.16007 -3.10736 0.05960 1.09835 -2.01788 -1.01012 2.15684 -3.10836 0.01872 0.00854 3.13562 3.10733 -0.02061 -0.00921 -3.13715 -0.00173 3.13506 -3.12905 0.00774 0.00308 -3.13582 3.13114 -0.00776 3.13793 -0.00475 0.00106 3.14157 -3.13858 0.00410 0.00035 -3.14016 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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0.00093 0.00089 0.00094 0.00089 0.00085 0.00095 0.00090 0.00087 -0.00002 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00001 0.00002 -0.00000 0.00022 0.00023 0.00025 0.00017 -0.00000 -0.00033 -0.00035 -0.00035 -0.00012 -0.00014 -0.00015 0.00003 -0.00004 -0.00015 -0.00022 -0.00003 0.00002 -0.00005 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00018 -0.00015 -0.00014 -0.00018 -0.00014 -0.00013 -0.00018 -0.00015 -0.00014 0.00010 0.00017 0.00011 0.00018 0.00010 0.00017 0.00007 0.00005 0.00001 -0.00001 -0.00008 -0.00006 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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1.90723 2.24436 1.79407 1.79352 2.08712 1.88368 1.85001 1.87988 1.89625 1.85452 1.86243 1.88963 1.94304 1.89722 1.94559 1.92378 1.95531 1.90051 1.86758 1.90028 1.93685 1.90234 1.91698 1.95247 1.94134 1.88487 1.88198 1.88385 1.93535 1.93896 1.94026 1.88152 1.88315 1.88220 1.91947 1.94675 1.94148 1.88351 1.88484 1.88566 2.09376 2.11774 2.07141 2.11476 2.09860 2.06974 2.11304 2.09303 2.07704 2.06210 2.12278 2.09830 2.06368 2.12107 2.09843 1.92870 2.14216 2.21226 2.06931 2.07253 2.14134 2.00092 2.12521 2.15704 -1.27339 2.85510 0.87407 2.95263 0.79794 -1.18309 0.86917 -1.28553 3.01663 -2.98828 1.20207 -0.90616 -0.96940 -3.06224 1.11272 1.11796 -0.97488 -3.08311 3.11114 1.01909 -1.07708 1.02809 -1.06395 3.12306 -1.05422 3.13692 1.04074 3.03665 0.94754 -1.15915 -1.08404 3.11004 1.00335 0.99649 -1.09261 3.08388 -2.87547 -0.83605 1.28124 2.98942 0.01969 -1.10348 0.99946 3.05322 1.83008 -2.35017 -0.29640 -0.02608 3.12704 -2.97951 0.17360 -0.00746 3.12887 0.01999 -3.13370 -0.00748 3.13949 -1.16655 3.08226 0.95832 0.98999 -1.04439 3.11486 2.99191 0.95753 -1.16641 1.20277 -0.90031 -2.99411 -3.06357 1.11654 -0.97726 -0.92637 -3.02945 1.15993 -3.10726 0.05977 1.09846 -2.01770 -1.01002 2.15701 -3.10828 0.01878 0.00855 3.13561 3.10725 -0.02067 -0.00923 -3.13715 -0.00174 3.13504 -3.12903 0.00775 0.00309 -3.13582 3.13113 -0.00777 3.13793 -0.00475 0.00107 3.14158 -3.13859 0.00409 0.00036 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002296 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.059930e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1774.4549795382 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 -0.0456796154 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.369348 0.000000 3.349647 6.348588 0.000000 5.471974 6.207697 2.976581 0.000000 5.976144 6.674583 2.900277 1.364794 0.000000 7.312525 6.083474 4.754844 2.194607 2.258442 0.000000 1.908594 6.365825 2.387030 3.820167 4.509010 5.838800 0.000000 2.984048 5.670692 1.436549 2.496609 3.077880 4.414522 1.537579 0.000000 4.318334 6.391766 2.422338 1.458879 2.461127 3.610525 2.510127 1.551387 0.000000 1.886285 5.109624 4.503070 6.105001 6.742453 7.593087 3.130553 3.836239 5.151692 0.000000 1.886352 8.019575 4.830230 6.834975 7.425230 8.835669 3.017997 4.461703 5.494351 3.070228 0.000000 1.883775 6.846513 3.235829 6.009671 6.095749 7.712927 3.154549 3.648134 5.112558 3.071424 3.080415 0.000000 3.364066 4.137907 2.453001 2.910408 3.520641 4.196094 2.538033 1.533361 2.530328 3.418561 5.086395 4.023499 0.000000 3.931228 3.627936 3.755585 3.441717 4.379853 4.448147 3.123759 2.541727 3.063162 3.480004 5.443187 5.008451 1.401120 0.000000 3.916407 3.632046 2.786501 3.661919 3.826174 4.475481 3.592581 2.554303 3.643294 3.783581 5.784829 3.995092 1.395520 2.405735 0.000000 4.846905 2.366641 4.884541 4.487809 5.311096 4.949594 4.404840 3.831307 4.375467 3.892540 6.382854 5.800489 2.432527 1.391444 2.791258 0.000000 4.836217 2.366174 4.181427 4.662928 4.862991 4.975887 4.754223 3.842260 4.806036 4.168263 6.680898 4.944923 2.430398 2.788625 1.395963 2.428102 0.000000 6.367367 5.824100 4.156245 1.341572 2.207117 1.329300 4.781929 3.495990 2.523826 6.673859 7.776904 7.023752 3.399736 3.498751 4.063650 4.234693 4.718138 0.000000 5.208866 1.367817 5.017929 4.979077 5.487230 5.174562 5.047725 4.302991 5.066577 4.192535 6.917365 5.741269 2.770098 2.381808 2.384111 1.385079 1.381914 4.766270 0.000000 7.038540 6.566393 4.065287 2.100904 1.323366 1.359658 5.628739 4.138390 3.497645 7.568290 8.579605 7.148546 4.185683 4.840600 4.284682 5.500156 5.015258 2.100992 5.553104 0.000000 2.476555 7.427778 2.573759 4.084167 4.662531 6.237601 1.096485 2.142909 2.705192 4.033797 3.047492 3.450741 3.467536 4.124386 4.465703 5.450201 5.718034 5.197036 6.093493 5.897045 0.000000 2.448646 6.311062 3.330203 4.024907 4.976408 5.965265 1.095710 2.154564 2.677931 3.191775 3.211431 4.046832 2.819061 2.884811 4.072869 4.147790 5.056354 4.772655 5.051147 5.993485 1.753709 0.000000 4.597417 7.446274 2.592125 2.084836 2.733965 4.237890 2.759214 2.165519 1.090099 5.746211 5.518231 5.281584 3.465350 4.095549 4.493600 5.436820 5.748575 3.270883 6.106704 3.914913 2.498594 3.043700 0.000000 4.544200 6.350064 3.369205 2.059147 3.322297 3.913065 2.724197 2.190563 1.087915 5.152150 5.554188 5.670628 2.835475 2.847535 4.131611 4.137420 5.117352 2.631924 5.085069 4.145816 3.017499 2.431844 1.773115 0.000000 2.482195 5.657270 5.363568 7.166823 7.740495 8.633555 4.067217 4.850103 6.208830 1.095778 3.225550 3.299945 4.445962 4.522986 4.626115 4.771998 4.870028 7.749707 4.919621 8.569079 4.859045 4.166334 6.750900 6.230539 0.000000 2.507961 4.126214 4.297820 5.761975 6.312766 7.011581 3.433862 3.686761 5.040164 1.093284 4.033113 3.262068 2.890031 3.002775 2.957701 3.183594 3.139401 6.221174 3.223229 7.003150 4.440019 3.591481 5.768625 5.121301 1.770928 0.000000 2.500257 5.130212 5.020761 6.158094 6.986928 7.621393 3.286357 4.077806 5.159043 1.094539 3.315732 4.030088 3.627982 3.281974 4.261493 3.655671 4.562609 6.596145 4.266980 7.770426 4.206306 2.968997 5.799118 4.928371 1.770085 1.769282 0.000000 2.496187 8.365879 5.629998 7.792637 8.330034 9.733497 3.992496 5.355973 6.497418 3.269346 1.095156 3.296043 5.819728 6.162140 6.351398 6.950647 7.121765 8.712261 7.368799 9.459816 4.092498 4.201909 6.561525 6.574714 3.044473 4.263559 3.615790 0.000000 2.498932 8.109490 5.348177 6.932787 7.696867 8.923607 3.196648 4.711455 5.540458 3.290583 1.095265 4.037361 5.288062 5.383328 6.169858 6.312936 7.003279 7.770046 7.036598 8.816131 3.264679 3.010315 5.597806 5.387599 3.528477 4.314261 3.163604 1.769869 0.000000 2.499927 8.823212 4.807644 6.907053 7.401051 9.004169 3.228196 4.643097 5.542387 4.030504 1.095055 3.293094 5.542279 6.051864 6.257111 7.117955 7.297050 7.967777 7.649269 8.633075 2.875833 3.571610 5.352159 5.702658 4.237076 4.905005 4.321761 1.770758 1.770224 0.000000 2.481852 7.273842 4.321052 7.077604 7.162193 8.730100 4.089054 4.694036 6.173945 3.284791 3.253454 1.095687 4.923728 5.796686 4.783468 6.441435 5.539294 8.051399 6.298488 8.180417 4.384519 4.871668 6.353275 6.675305 3.138478 3.559850 4.299337 3.092258 4.265409 3.547789 0.000000 2.501981 7.725225 3.121255 6.033721 5.992781 7.838525 3.340195 3.817137 5.121502 4.033338 3.323173 1.094314 4.532732 5.628719 4.580970 6.564349 5.684977 7.178730 6.555310 7.136482 3.292477 4.337409 5.069800 5.787844 4.307418 4.273012 4.902347 3.639706 4.324047 3.164032 1.770824 0.000000 2.497360 6.148039 2.910331 5.632092 5.586995 7.115835 3.432511 3.462537 4.971165 3.264735 4.036709 1.093542 3.565407 4.674766 3.208878 5.342412 4.109450 6.569269 5.072579 6.520020 3.892327 4.349614 5.275061 5.616492 3.594435 3.078287 4.264335 4.287813 4.902341 4.310942 1.771045 1.770459 0.000000 4.288941 6.390853 0.971665 2.532375 2.090723 4.065656 3.225850 1.969878 2.481373 5.293809 5.798061 4.078903 2.723832 4.020312 2.862589 5.062876 4.197025 3.686340 5.098667 3.215244 3.390585 4.056329 2.673956 3.525857 6.176265 4.951177 5.782213 6.599345 6.286040 5.758241 5.138002 3.936564 3.591308 0.000000 4.073083 4.496121 4.136018 3.510272 4.669695 4.709250 3.004085 2.740864 2.891233 3.770575 5.292472 5.438816 2.159965 1.083274 3.392960 2.133565 3.871777 3.556674 3.359994 5.207678 3.899535 2.419692 3.845684 2.315936 4.829007 3.583813 3.316785 6.099870 5.037652 5.866598 6.242120 5.977017 5.294832 4.464766 0.000000 4.045981 4.502373 2.401326 3.884065 3.696659 4.752344 3.824327 2.757829 3.908601 4.260225 5.902879 3.644409 2.150072 3.390094 1.081484 3.872685 2.140648 4.499895 3.362483 4.246713 4.518357 4.537791 4.567333 4.618969 5.000378 3.515884 4.918031 6.436330 6.448635 6.237639 4.451937 4.075813 2.719325 2.384232 4.294286 0.000000 5.562884 2.597793 5.865039 5.203334 6.146363 5.523383 5.124071 4.706112 5.076506 4.439384 6.921570 6.690366 3.421202 2.165434 3.874016 1.082917 3.401276 4.773570 2.145044 6.256520 6.153493 4.667973 6.130244 4.636647 5.245554 3.856235 3.969064 7.465051 6.701625 7.714302 7.276398 7.480168 6.311897 6.056927 2.477828 4.955376 0.000000 5.546617 2.598462 4.811291 5.466990 5.451818 5.563591 5.647640 4.721170 5.721222 4.861593 7.401197 5.343078 3.418140 3.871512 2.168611 3.401947 1.083044 5.514323 2.142384 5.489590 6.567666 6.044453 6.611846 6.122369 5.403086 3.792718 5.376445 7.744670 7.818406 8.003952 5.821388 6.078954 4.391807 4.747190 4.954566 2.486804 4.282403 0.000000 6.493936 5.683622 4.784825 2.127520 3.234120 2.155077 4.909324 3.842705 2.849601 6.615983 7.802638 7.402200 3.608000 3.280616 4.455107 3.924035 4.957914 1.078081 4.703222 3.157492 5.399033 4.657449 3.667561 2.520693 7.700166 6.217686 6.364847 8.739952 7.651966 8.078057 8.393256 7.646717 7.024572 4.482702 3.108929 5.085161 4.240623 5.845261 0.000000 7.799407 7.105007 4.683566 3.140939 2.101997 2.153041 6.499031 4.995101 4.483172 8.349880 9.379649 7.692701 5.015459 5.760429 4.876081 6.319035 5.518894 3.143540 6.187447 1.078838 6.730623 6.954707 4.803904 5.198061 9.306012 7.727767 8.637593 10.221983 9.694776 9.396716 8.693918 7.630303 6.986162 3.749295 6.214760 4.669158 7.103295 5.808105 4.171454 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0244,-.484,.0194;1.0526,4.4067,-.1472;-.1556,-1.7419,-1.1669;2.3019,-1.6384,.5095;2.6973,-2.0353,-.735;4.281,-.7366,.2166;-1.4989,-1.3532,.7676;-.1147,-1.1354,.1347;.945,-1.8828,.9864;-3.0137,1.3624,.4054;-4.5145,-1.2769,.8617;-3.1513,-.7236,-1.8447;.2332,.3553,.0447;.3619,1.1157,1.2144;.3977,.9891,-1.1877;.6381,2.4784,1.1608;.6744,2.3552,-1.2639;3.2487,-.8539,1.0458;.7853,3.0667,-.0845;3.8889,-1.4728,-.8571;-1.6956,-2.4319,.7764;-1.4575,-1.0404,1.8169;.7425,-2.953,.9416;.9094,-1.5588,2.0243;-3.9675,1.8105,.105;-2.2131,1.8847,-.1251;-2.8816,1.5425,1.4769;-5.4474,-.8177,.518;-4.4627,-1.1567,1.9491;-4.5672,-2.349,.6448;-4.0928,-.3013,-2.2133;-3.1288,-1.7835,-2.116;-2.33,-.2233,-2.3652;.757,-1.835,-1.4874;.2337,.6506,2.1844;.2986,.4222,-2.1034;.7333,3.0743,2.0599;.7983,2.8557,-2.2164;3.1523,-.4085,2.0229;4.4903,-1.6029,-1.7433; 0.3919377 0.2558866 0.1835355 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= 1.10D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.55D-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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70917201113 -1174.70917201 1 1.170481438644e+03 -6.303305322584e+03 2.183694673415e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 12376 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= 850000000 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= 2.02D+02 5.80D+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= 3.04D+01 1.52D+00. 120 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 2.11D-01 3.58D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 9.03D-04 2.39D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 2.19D-06 8.61D-05. 102 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 3.99D-09 3.72D-06. 32 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 5.51D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 6.39D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 737 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.905 24.287 305.508 -9.460 8.272 308.705 279.821 29.790 318.977 -9.028 11.041 329.095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84044.900S 2021-07-29T12:49:42.000 -66.07104 -24.69432 -19.12584 -14.40835 -14.35055 -14.31756 -10.26124 -10.24876 -10.24465 -10.22868 -10.21785 -10.18643 -10.18374 -10.18318 -10.18302 -10.18162 -10.14946 -10.13464 -10.13388 -10.13306 -5.24395 -3.60221 -3.60192 -3.60184 -1.22940 -1.09229 -1.03260 -0.91541 -0.87341 -0.85473 -0.79429 -0.76214 -0.74424 -0.71827 -0.69562 -0.67020 -0.66936 -0.63850 -0.63435 -0.62880 -0.60815 -0.58354 -0.55223 -0.54232 -0.53147 -0.49742 -0.49438 -0.47880 -0.47465 -0.45725 -0.44929 -0.44618 -0.43501 -0.43113 -0.42696 -0.41354 -0.41079 -0.40641 -0.40519 -0.39752 -0.39252 -0.38319 -0.37751 -0.37534 -0.37330 -0.36309 -0.35886 -0.35059 -0.33532 -0.31002 -0.30217 -0.29711 -0.29235 -0.29133 -0.28808 -0.27162 -0.26695 -0.25090 -0.02566 -0.01603 -0.01439 -0.00110 0.01264 0.01569 0.01877 0.02579 0.02720 0.03300 0.03625 0.03669 0.04319 0.05114 0.05562 0.05598 0.05932 0.06384 0.06941 0.07072 0.07595 0.07921 0.08196 0.08579 0.09160 0.09468 0.09998 0.10067 0.10390 0.10491 0.11060 0.11369 0.11484 0.11961 0.12107 0.12287 0.12704 0.13304 0.13621 0.13838 0.14332 0.14397 0.15082 0.15288 0.15336 0.15567 0.15712 0.16251 0.16494 0.16785 0.16817 0.17351 0.17545 0.17770 0.18011 0.18218 0.18298 0.18792 0.19019 0.19376 0.19898 0.20145 0.20272 0.20923 0.21030 0.21300 0.21645 0.21903 0.22010 0.22387 0.22859 0.23187 0.23590 0.23663 0.23721 0.24064 0.24189 0.24474 0.24831 0.25021 0.25460 0.25883 0.25944 0.26408 0.26739 0.27303 0.27663 0.27733 0.28114 0.28375 0.29119 0.30345 0.30453 0.31043 0.31323 0.31538 0.32395 0.32485 0.33297 0.33472 0.33819 0.34329 0.34751 0.35092 0.35237 0.35735 0.35982 0.36308 0.36670 0.36896 0.37933 0.38245 0.38751 0.39120 0.39909 0.40755 0.41019 0.41543 0.42245 0.42594 0.43387 0.44253 0.44932 0.45581 0.46927 0.47479 0.48122 0.49695 0.51058 0.52141 0.52973 0.53689 0.54252 0.55430 0.55641 0.55766 0.57055 0.57456 0.57929 0.58331 0.58880 0.59707 0.60026 0.60848 0.61373 0.61733 0.62513 0.62915 0.63773 0.64129 0.64285 0.64684 0.65118 0.66116 0.66883 0.67433 0.67581 0.67616 0.68117 0.69104 0.69837 0.70144 0.70656 0.71510 0.72269 0.72603 0.73288 0.73735 0.74397 0.74747 0.75095 0.75711 0.75854 0.76414 0.77046 0.77660 0.78266 0.78983 0.79729 0.80224 0.80878 0.81143 0.81383 0.83155 0.84285 0.84876 0.84944 0.85755 0.86472 0.86948 0.87458 0.87900 0.88860 0.89196 0.89756 0.90850 0.91497 0.92407 0.93003 0.93486 0.95316 0.96445 0.97615 0.98369 0.98889 0.99881 1.00441 1.01722 1.02138 1.04399 1.04852 1.05980 1.06910 1.07921 1.08581 1.10287 1.10414 1.11579 1.12755 1.12969 1.13559 1.14277 1.15824 1.17402 1.18106 1.19524 1.20661 1.20761 1.22871 1.25019 1.26162 1.26639 1.28369 1.29213 1.29891 1.31090 1.32180 1.33490 1.34276 1.35085 1.39295 1.41166 1.41915 1.42776 1.45461 1.45790 1.46597 1.47146 1.47845 1.48689 1.49777 1.51355 1.52003 1.52047 1.53000 1.53298 1.54307 1.55615 1.56628 1.57237 1.57828 1.58665 1.59318 1.60644 1.61089 1.61961 1.62147 1.62810 1.63752 1.64076 1.65003 1.65397 1.66258 1.67080 1.67210 1.67820 1.68720 1.69916 1.71334 1.73199 1.73630 1.74115 1.74664 1.75019 1.75568 1.76302 1.77600 1.77955 1.78285 1.79453 1.80078 1.81321 1.81589 1.82470 1.83692 1.84665 1.84938 1.85195 1.86139 1.86917 1.88696 1.89836 1.91499 1.92161 1.92956 1.93985 1.95902 1.96479 1.97505 1.98537 1.99565 2.00490 2.01356 2.02865 2.05035 2.06206 2.08305 2.08566 2.09055 2.09901 2.10820 2.11559 2.13687 2.15833 2.16900 2.18769 2.19581 2.20069 2.21752 2.22294 2.23377 2.24501 2.26708 2.28634 2.29147 2.30915 2.31063 2.32358 2.33549 2.34657 2.35614 2.36466 2.40034 2.42046 2.43851 2.44432 2.45352 2.46045 2.47022 2.48319 2.48967 2.51009 2.53409 2.53482 2.54489 2.54685 2.56442 2.57053 2.57346 2.58806 2.59406 2.59758 2.61494 2.62267 2.62800 2.63257 2.64325 2.65122 2.67980 2.68428 2.69520 2.71040 2.71668 2.71808 2.73882 2.74781 2.75084 2.75728 2.77733 2.78222 2.78941 2.81075 2.82034 2.83891 2.84536 2.85985 2.87278 2.87716 2.89057 2.90834 2.91450 2.92573 2.93721 2.93928 2.95216 2.96275 2.99043 2.99427 3.03063 3.04780 3.05473 3.06285 3.08820 3.11668 3.12576 3.14075 3.14847 3.16679 3.17221 3.20824 3.22129 3.25051 3.26487 3.32340 3.33764 3.35149 3.35608 3.42992 3.43795 3.52204 3.54271 3.56336 3.57122 3.62984 3.66999 3.68776 3.70613 3.75008 3.76183 3.76743 3.77773 3.78344 3.78972 3.79975 3.80409 3.81547 3.82594 3.85238 3.87287 3.90419 3.93388 3.94366 3.96801 4.00265 4.02394 4.10676 4.12532 4.15412 4.18470 4.19977 4.25288 4.34476 4.46344 4.65359 4.80940 4.84949 4.86748 5.07768 5.19534 5.42768 5.47640 5.69428 5.88536 6.34789 6.44006 6.71901 11.57084 11.59137 11.63460 23.62843 23.79220 23.88908 23.91727 23.93882 23.95488 23.97024 23.97756 23.98429 23.99648 24.01000 24.08128 24.10608 24.19282 35.48119 35.53328 35.67049 49.98498 66.79960 141.33121 1-A. Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.460186 -0.205275 -0.328523 0.206528 -0.267809 -0.249788 -1.083174 1.224345 -0.623218 -0.907647 -0.835088 -0.911168 0.921836 -0.926835 -0.864250 0.159359 0.018647 -0.126407 -0.486974 -0.025509 0.210836 0.203822 0.220670 0.210603 0.176115 0.176674 0.186784 0.172241 0.175159 0.175580 0.175972 0.186881 0.186855 0.312402 0.176047 0.172249 0.173461 0.174297 0.201285 0.182832 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Si F O N N N C C C C C C C C C C C C C C 1.460186 -0.205275 -0.016121 0.206528 -0.267809 -0.249788 -0.668516 1.224345 -0.191944 -0.368073 -0.312108 -0.361460 0.921836 -0.750788 -0.692001 0.332819 0.192944 0.074878 -0.486974 0.157323 -0.00000 -8.97015244e-01 -6.75352505e-01 1.68709749e+00 2.81904631e+02 2.42867108e+01 3.05508029e+02 -9.46032286e+00 8.27170206e+00 3.08705207e+02 -4.6634 -0.0006 0.0005 0.0009 6.3975 8.3640 28.7626 35.4044 41.3162 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 28.6700 35.3156 41.2319 55.6978 69.2255 76.7015 120.0391 143.0004 152.0827 158.9345 167.3521 182.6963 189.3827 197.1396 209.0826 211.9875 224.8298 240.1176 289.2350 316.2007 332.7471 361.3806 395.9768 412.1863 426.4485 471.7546 505.1708 512.3650 532.8789 588.2987 616.3564 645.2299 648.6455 662.8599 679.6791 690.9637 693.0127 695.0807 698.8199 712.7542 743.6778 780.0724 791.9185 823.7949 827.3142 828.9137 853.7358 854.3568 859.0883 871.9579 878.2000 904.0415 908.1105 926.0596 965.3247 989.0836 1013.4588 1029.0093 1031.4983 1045.7559 1080.7686 1128.2156 1132.4333 1172.1383 1176.2058 1183.6712 1217.6127 1234.8609 1252.2454 1272.3447 1275.6811 1277.6594 1282.0185 1293.9884 1326.0583 1328.5685 1334.7102 1362.3432 1377.6903 1401.4643 1430.3775 1440.7966 1442.4147 1443.3804 1444.2190 1447.8073 1451.3825 1453.9105 1475.8557 1486.2273 1530.5645 1535.6760 1635.9096 1637.3571 3011.7908 3014.8300 3016.2242 3021.0712 3065.8704 3081.8373 3083.6725 3083.8929 3085.4235 3094.3609 3098.2723 3100.0291 3162.1572 3187.4843 3195.8314 3203.6866 3211.3793 3262.3289 3273.1883 3657.9983 4.8447 5.0222 4.5101 5.3488 3.8127 4.4687 4.7707 2.5316 1.2916 2.2362 3.6166 1.9277 1.1076 3.1880 2.9293 1.5850 3.0175 3.3388 3.5480 6.3263 4.2715 4.4627 4.8857 2.6033 2.9510 2.2262 1.3861 2.8456 3.0998 3.6897 3.3182 7.0227 4.0799 3.5591 3.2507 2.5349 3.2746 2.0708 1.2325 1.9611 2.9672 1.7243 2.9888 1.6641 4.2944 1.3421 1.6597 1.5590 1.7705 1.6818 1.4849 2.4243 1.4718 7.0419 1.3852 1.3479 3.9144 2.9665 2.6430 2.6944 4.4561 1.3412 1.9973 1.5413 1.5184 2.4870 1.9340 1.9740 1.5234 2.2579 1.2607 1.2725 1.2385 2.5468 1.7701 2.5661 3.4039 1.3134 2.1758 1.4629 3.0824 1.0543 1.0537 1.0634 1.0755 1.0572 1.0496 1.0497 1.3231 2.5194 2.3985 3.4298 7.0819 5.8989 1.0350 1.0360 1.0359 1.0597 1.1003 1.1003 1.1008 1.1005 1.1008 1.0626 1.1012 1.1005 1.1051 1.0889 1.0903 1.0956 1.0938 1.0962 1.0992 1.0673 0.0023 0.0037 0.0045 0.0098 0.0108 0.0155 0.0405 0.0305 0.0176 0.0333 0.0597 0.0379 0.0234 0.0730 0.0754 0.0420 0.0899 0.1134 0.1749 0.3727 0.2786 0.3434 0.4514 0.2606 0.3162 0.2919 0.2084 0.4401 0.5186 0.7524 0.7427 1.7226 1.0114 0.9214 0.8848 0.7130 0.9266 0.5895 0.3546 0.5870 0.9669 0.6182 1.1043 0.6654 1.7318 0.5433 0.7127 0.6704 0.7699 0.7534 0.6747 1.1674 0.7151 3.5581 0.7605 0.7769 2.3688 1.8507 1.6569 1.7361 3.0667 1.0058 1.5091 1.2476 1.2376 2.0530 1.6893 1.7735 1.4075 2.1536 1.2088 1.2239 1.1994 2.5125 1.8339 2.6687 3.5728 1.4362 2.4331 1.6929 3.7157 1.2894 1.2917 1.3053 1.3217 1.3056 1.3027 1.3073 1.6979 3.2789 3.3105 4.7656 11.1665 9.3176 5.5314 5.5480 5.5526 5.6986 6.0937 6.1570 6.1671 6.1663 6.1742 5.9945 6.2281 6.2312 6.5103 6.5185 6.5612 6.6250 6.6459 6.8738 6.9384 8.4146 0.1328 0.3511 1.1204 0.4371 1.9894 2.7097 0.5989 1.7251 0.4673 0.6625 0.5694 1.0446 0.0900 1.5994 2.9095 0.7775 3.8097 6.6315 19.0760 3.1797 8.2484 5.4016 8.5763 9.4444 3.9285 35.1742 132.7042 11.0890 76.8297 19.5977 50.8490 2.3252 34.5930 14.5975 50.0508 32.6574 23.4419 5.2311 2.2899 25.1852 23.7239 62.6343 1.1036 14.8761 39.6507 2.5896 75.7026 197.7588 92.8468 286.4413 40.5022 115.6101 22.5490 8.0194 0.6804 0.2555 20.7733 37.7503 1.1793 65.7944 157.8900 5.2557 108.3742 82.8537 30.8820 42.2979 101.9967 44.5078 21.4400 66.0119 74.6592 41.3667 25.7589 58.5545 19.9511 11.8094 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1174.709172 3.685E-9 3.49E-6 0.3216654 0.3428308 -1174.3663412 -1174.365397 -1174.4379632 -10.6667195,-5.4286038,16.0953233,1.800919,0.2708842,0.6515922 C01 [X(C14H20F1N3O1Si1)] -0.9308836 0.1030797 -1.7971827 2.1365769 -0.0805819 0.0353031 0.0844175 1.9498369 0.029787 -0.0912866 0.0034709 1.9064823 -0.4761886 0.6245501 -0.1666535 0.6233348 -1.5442884 0.3463241 -0.1705415 0.3542147 -0.4089797 -0.7880671 -0.0031748 0.0124498 0.0252177 -1.136574 -0.2218996 0.0859586 -0.2765402 -1.0531294 -0.8075029 -0.0522753 -0.1655642 -0.0893119 -0.1334115 0.1058504 -0.3982195 0.1574038 -0.2361716 -0.6880564 0.1301871 0.1480963 0.2503344 -0.4157712 -0.0617954 0.4311329 -0.0763339 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF1/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 CONF1 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 1774.4549795382 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 -0.0456796154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.369348 0.000000 3.349647 6.348588 0.000000 5.471974 6.207697 2.976581 0.000000 5.976144 6.674583 2.900277 1.364794 0.000000 7.312525 6.083474 4.754844 2.194607 2.258442 0.000000 1.908594 6.365825 2.387030 3.820167 4.509010 5.838800 0.000000 2.984048 5.670692 1.436549 2.496609 3.077880 4.414522 1.537579 0.000000 4.318334 6.391766 2.422338 1.458879 2.461127 3.610525 2.510127 1.551387 0.000000 1.886285 5.109624 4.503070 6.105001 6.742453 7.593087 3.130553 3.836239 5.151692 0.000000 1.886352 8.019575 4.830230 6.834975 7.425230 8.835669 3.017997 4.461703 5.494351 3.070228 0.000000 1.883775 6.846513 3.235829 6.009671 6.095749 7.712927 3.154549 3.648134 5.112558 3.071424 3.080415 0.000000 3.364066 4.137907 2.453001 2.910408 3.520641 4.196094 2.538033 1.533361 2.530328 3.418561 5.086395 4.023499 0.000000 3.931228 3.627936 3.755585 3.441717 4.379853 4.448147 3.123759 2.541727 3.063162 3.480004 5.443187 5.008451 1.401120 0.000000 3.916407 3.632046 2.786501 3.661919 3.826174 4.475481 3.592581 2.554303 3.643294 3.783581 5.784829 3.995092 1.395520 2.405735 0.000000 4.846905 2.366641 4.884541 4.487809 5.311096 4.949594 4.404840 3.831307 4.375467 3.892540 6.382854 5.800489 2.432527 1.391444 2.791258 0.000000 4.836217 2.366174 4.181427 4.662928 4.862991 4.975887 4.754223 3.842260 4.806036 4.168263 6.680898 4.944923 2.430398 2.788625 1.395963 2.428102 0.000000 6.367367 5.824100 4.156245 1.341572 2.207117 1.329300 4.781929 3.495990 2.523826 6.673859 7.776904 7.023752 3.399736 3.498751 4.063650 4.234693 4.718138 0.000000 5.208866 1.367817 5.017929 4.979077 5.487230 5.174562 5.047725 4.302991 5.066577 4.192535 6.917365 5.741269 2.770098 2.381808 2.384111 1.385079 1.381914 4.766270 0.000000 7.038540 6.566393 4.065287 2.100904 1.323366 1.359658 5.628739 4.138390 3.497645 7.568290 8.579605 7.148546 4.185683 4.840600 4.284682 5.500156 5.015258 2.100992 5.553104 0.000000 2.476555 7.427778 2.573759 4.084167 4.662531 6.237601 1.096485 2.142909 2.705192 4.033797 3.047492 3.450741 3.467536 4.124386 4.465703 5.450201 5.718034 5.197036 6.093493 5.897045 0.000000 2.448646 6.311062 3.330203 4.024907 4.976408 5.965265 1.095710 2.154564 2.677931 3.191775 3.211431 4.046832 2.819061 2.884811 4.072869 4.147790 5.056354 4.772655 5.051147 5.993485 1.753709 0.000000 4.597417 7.446274 2.592125 2.084836 2.733965 4.237890 2.759214 2.165519 1.090099 5.746211 5.518231 5.281584 3.465350 4.095549 4.493600 5.436820 5.748575 3.270883 6.106704 3.914913 2.498594 3.043700 0.000000 4.544200 6.350064 3.369205 2.059147 3.322297 3.913065 2.724197 2.190563 1.087915 5.152150 5.554188 5.670628 2.835475 2.847535 4.131611 4.137420 5.117352 2.631924 5.085069 4.145816 3.017499 2.431844 1.773115 0.000000 2.482195 5.657270 5.363568 7.166823 7.740495 8.633555 4.067217 4.850103 6.208830 1.095778 3.225550 3.299945 4.445962 4.522986 4.626115 4.771998 4.870028 7.749707 4.919621 8.569079 4.859045 4.166334 6.750900 6.230539 0.000000 2.507961 4.126214 4.297820 5.761975 6.312766 7.011581 3.433862 3.686761 5.040164 1.093284 4.033113 3.262068 2.890031 3.002775 2.957701 3.183594 3.139401 6.221174 3.223229 7.003150 4.440019 3.591481 5.768625 5.121301 1.770928 0.000000 2.500257 5.130212 5.020761 6.158094 6.986928 7.621393 3.286357 4.077806 5.159043 1.094539 3.315732 4.030088 3.627982 3.281974 4.261493 3.655671 4.562609 6.596145 4.266980 7.770426 4.206306 2.968997 5.799118 4.928371 1.770085 1.769282 0.000000 2.496187 8.365879 5.629998 7.792637 8.330034 9.733497 3.992496 5.355973 6.497418 3.269346 1.095156 3.296043 5.819728 6.162140 6.351398 6.950647 7.121765 8.712261 7.368799 9.459816 4.092498 4.201909 6.561525 6.574714 3.044473 4.263559 3.615790 0.000000 2.498932 8.109490 5.348177 6.932787 7.696867 8.923607 3.196648 4.711455 5.540458 3.290583 1.095265 4.037361 5.288062 5.383328 6.169858 6.312936 7.003279 7.770046 7.036598 8.816131 3.264679 3.010315 5.597806 5.387599 3.528477 4.314261 3.163604 1.769869 0.000000 2.499927 8.823212 4.807644 6.907053 7.401051 9.004169 3.228196 4.643097 5.542387 4.030504 1.095055 3.293094 5.542279 6.051864 6.257111 7.117955 7.297050 7.967777 7.649269 8.633075 2.875833 3.571610 5.352159 5.702658 4.237076 4.905005 4.321761 1.770758 1.770224 0.000000 2.481852 7.273842 4.321052 7.077604 7.162193 8.730100 4.089054 4.694036 6.173945 3.284791 3.253454 1.095687 4.923728 5.796686 4.783468 6.441435 5.539294 8.051399 6.298488 8.180417 4.384519 4.871668 6.353275 6.675305 3.138478 3.559850 4.299337 3.092258 4.265409 3.547789 0.000000 2.501981 7.725225 3.121255 6.033721 5.992781 7.838525 3.340195 3.817137 5.121502 4.033338 3.323173 1.094314 4.532732 5.628719 4.580970 6.564349 5.684977 7.178730 6.555310 7.136482 3.292477 4.337409 5.069800 5.787844 4.307418 4.273012 4.902347 3.639706 4.324047 3.164032 1.770824 0.000000 2.497360 6.148039 2.910331 5.632092 5.586995 7.115835 3.432511 3.462537 4.971165 3.264735 4.036709 1.093542 3.565407 4.674766 3.208878 5.342412 4.109450 6.569269 5.072579 6.520020 3.892327 4.349614 5.275061 5.616492 3.594435 3.078287 4.264335 4.287813 4.902341 4.310942 1.771045 1.770459 0.000000 4.288941 6.390853 0.971665 2.532375 2.090723 4.065656 3.225850 1.969878 2.481373 5.293809 5.798061 4.078903 2.723832 4.020312 2.862589 5.062876 4.197025 3.686340 5.098667 3.215244 3.390585 4.056329 2.673956 3.525857 6.176265 4.951177 5.782213 6.599345 6.286040 5.758241 5.138002 3.936564 3.591308 0.000000 4.073083 4.496121 4.136018 3.510272 4.669695 4.709250 3.004085 2.740864 2.891233 3.770575 5.292472 5.438816 2.159965 1.083274 3.392960 2.133565 3.871777 3.556674 3.359994 5.207678 3.899535 2.419692 3.845684 2.315936 4.829007 3.583813 3.316785 6.099870 5.037652 5.866598 6.242120 5.977017 5.294832 4.464766 0.000000 4.045981 4.502373 2.401326 3.884065 3.696659 4.752344 3.824327 2.757829 3.908601 4.260225 5.902879 3.644409 2.150072 3.390094 1.081484 3.872685 2.140648 4.499895 3.362483 4.246713 4.518357 4.537791 4.567333 4.618969 5.000378 3.515884 4.918031 6.436330 6.448635 6.237639 4.451937 4.075813 2.719325 2.384232 4.294286 0.000000 5.562884 2.597793 5.865039 5.203334 6.146363 5.523383 5.124071 4.706112 5.076506 4.439384 6.921570 6.690366 3.421202 2.165434 3.874016 1.082917 3.401276 4.773570 2.145044 6.256520 6.153493 4.667973 6.130244 4.636647 5.245554 3.856235 3.969064 7.465051 6.701625 7.714302 7.276398 7.480168 6.311897 6.056927 2.477828 4.955376 0.000000 5.546617 2.598462 4.811291 5.466990 5.451818 5.563591 5.647640 4.721170 5.721222 4.861593 7.401197 5.343078 3.418140 3.871512 2.168611 3.401947 1.083044 5.514323 2.142384 5.489590 6.567666 6.044453 6.611846 6.122369 5.403086 3.792718 5.376445 7.744670 7.818406 8.003952 5.821388 6.078954 4.391807 4.747190 4.954566 2.486804 4.282403 0.000000 6.493936 5.683622 4.784825 2.127520 3.234120 2.155077 4.909324 3.842705 2.849601 6.615983 7.802638 7.402200 3.608000 3.280616 4.455107 3.924035 4.957914 1.078081 4.703222 3.157492 5.399033 4.657449 3.667561 2.520693 7.700166 6.217686 6.364847 8.739952 7.651966 8.078057 8.393256 7.646717 7.024572 4.482702 3.108929 5.085161 4.240623 5.845261 0.000000 7.799407 7.105007 4.683566 3.140939 2.101997 2.153041 6.499031 4.995101 4.483172 8.349880 9.379649 7.692701 5.015459 5.760429 4.876081 6.319035 5.518894 3.143540 6.187447 1.078838 6.730623 6.954707 4.803904 5.198061 9.306012 7.727767 8.637593 10.221983 9.694776 9.396716 8.693918 7.630303 6.986162 3.749295 6.214760 4.669158 7.103295 5.808105 4.171454 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0244,-.484,.0194;1.0526,4.4067,-.1472;-.1556,-1.7419,-1.1669;2.3019,-1.6384,.5095;2.6973,-2.0353,-.735;4.281,-.7366,.2166;-1.4989,-1.3532,.7676;-.1147,-1.1354,.1347;.945,-1.8828,.9864;-3.0137,1.3624,.4054;-4.5145,-1.2769,.8617;-3.1513,-.7236,-1.8447;.2332,.3553,.0447;.3619,1.1157,1.2144;.3977,.9891,-1.1877;.6381,2.4784,1.1608;.6744,2.3552,-1.2639;3.2487,-.8539,1.0458;.7853,3.0667,-.0845;3.8889,-1.4728,-.8571;-1.6956,-2.4319,.7764;-1.4575,-1.0404,1.8169;.7425,-2.953,.9416;.9094,-1.5588,2.0243;-3.9675,1.8105,.105;-2.2131,1.8847,-.1251;-2.8816,1.5425,1.4769;-5.4474,-.8177,.518;-4.4627,-1.1567,1.9491;-4.5672,-2.349,.6448;-4.0928,-.3013,-2.2133;-3.1288,-1.7835,-2.116;-2.33,-.2233,-2.3652;.757,-1.835,-1.4874;.2337,.6506,2.1844;.2986,.4222,-2.1034;.7333,3.0743,2.0599;.7983,2.8557,-2.2164;3.1523,-.4085,2.0229;4.4903,-1.6029,-1.7433; 0.3919377 0.2558866 0.1835355 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= 1.10D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.55D-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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70917201103 -1174.70917201 1 1.170481438858e+03 -6.303305321612e+03 2.183694672228e+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. PT885.800S 2021-07-29T12:50:43.000 -66.07104 -24.69432 -19.12584 -14.40835 -14.35055 -14.31756 -10.26124 -10.24876 -10.24465 -10.22868 -10.21785 -10.18643 -10.18374 -10.18318 -10.18302 -10.18162 -10.14946 -10.13464 -10.13388 -10.13306 -5.24395 -3.60221 -3.60192 -3.60184 -1.22940 -1.09229 -1.03260 -0.91541 -0.87341 -0.85473 -0.79429 -0.76214 -0.74424 -0.71827 -0.69562 -0.67020 -0.66936 -0.63850 -0.63435 -0.62880 -0.60815 -0.58354 -0.55223 -0.54232 -0.53147 -0.49742 -0.49438 -0.47880 -0.47465 -0.45725 -0.44929 -0.44618 -0.43501 -0.43113 -0.42696 -0.41354 -0.41079 -0.40641 -0.40519 -0.39752 -0.39252 -0.38319 -0.37751 -0.37534 -0.37330 -0.36309 -0.35886 -0.35059 -0.33532 -0.31002 -0.30217 -0.29711 -0.29235 -0.29133 -0.28808 -0.27162 -0.26695 -0.25090 -0.02566 -0.01603 -0.01439 -0.00110 0.01264 0.01569 0.01877 0.02579 0.02720 0.03300 0.03625 0.03669 0.04319 0.05114 0.05562 0.05598 0.05932 0.06384 0.06941 0.07072 0.07595 0.07921 0.08196 0.08579 0.09160 0.09468 0.09998 0.10067 0.10390 0.10491 0.11060 0.11369 0.11484 0.11961 0.12107 0.12287 0.12704 0.13304 0.13621 0.13838 0.14332 0.14397 0.15082 0.15288 0.15336 0.15567 0.15712 0.16251 0.16494 0.16785 0.16817 0.17351 0.17545 0.17770 0.18011 0.18218 0.18298 0.18792 0.19019 0.19376 0.19898 0.20145 0.20272 0.20923 0.21030 0.21300 0.21645 0.21903 0.22010 0.22387 0.22859 0.23187 0.23590 0.23663 0.23721 0.24064 0.24189 0.24474 0.24831 0.25021 0.25460 0.25883 0.25944 0.26408 0.26739 0.27303 0.27663 0.27733 0.28114 0.28375 0.29119 0.30345 0.30453 0.31043 0.31323 0.31538 0.32395 0.32485 0.33297 0.33472 0.33819 0.34329 0.34751 0.35092 0.35237 0.35735 0.35982 0.36308 0.36670 0.36896 0.37933 0.38245 0.38751 0.39120 0.39909 0.40755 0.41019 0.41543 0.42245 0.42594 0.43387 0.44253 0.44932 0.45581 0.46927 0.47479 0.48122 0.49695 0.51058 0.52141 0.52973 0.53689 0.54252 0.55430 0.55641 0.55766 0.57055 0.57456 0.57929 0.58331 0.58880 0.59707 0.60026 0.60848 0.61373 0.61733 0.62513 0.62915 0.63773 0.64129 0.64285 0.64684 0.65118 0.66116 0.66883 0.67433 0.67581 0.67616 0.68117 0.69104 0.69837 0.70144 0.70656 0.71510 0.72269 0.72603 0.73288 0.73735 0.74397 0.74747 0.75095 0.75711 0.75854 0.76414 0.77046 0.77660 0.78266 0.78983 0.79729 0.80224 0.80878 0.81143 0.81383 0.83155 0.84285 0.84876 0.84944 0.85755 0.86472 0.86948 0.87458 0.87900 0.88860 0.89196 0.89756 0.90850 0.91497 0.92407 0.93003 0.93486 0.95316 0.96445 0.97615 0.98369 0.98889 0.99881 1.00441 1.01722 1.02138 1.04399 1.04852 1.05980 1.06910 1.07921 1.08581 1.10287 1.10414 1.11579 1.12755 1.12969 1.13559 1.14277 1.15824 1.17402 1.18106 1.19524 1.20661 1.20761 1.22871 1.25019 1.26162 1.26639 1.28369 1.29213 1.29891 1.31090 1.32180 1.33490 1.34276 1.35085 1.39295 1.41166 1.41915 1.42776 1.45461 1.45790 1.46597 1.47146 1.47845 1.48689 1.49777 1.51355 1.52003 1.52047 1.53000 1.53298 1.54307 1.55615 1.56628 1.57237 1.57828 1.58665 1.59318 1.60644 1.61089 1.61961 1.62147 1.62810 1.63752 1.64076 1.65003 1.65397 1.66258 1.67080 1.67210 1.67820 1.68720 1.69916 1.71334 1.73199 1.73630 1.74115 1.74664 1.75019 1.75568 1.76302 1.77600 1.77955 1.78285 1.79453 1.80078 1.81321 1.81589 1.82470 1.83692 1.84665 1.84938 1.85195 1.86139 1.86917 1.88696 1.89836 1.91499 1.92161 1.92956 1.93985 1.95902 1.96479 1.97505 1.98537 1.99565 2.00490 2.01356 2.02865 2.05035 2.06206 2.08305 2.08566 2.09055 2.09901 2.10820 2.11559 2.13687 2.15833 2.16900 2.18769 2.19581 2.20069 2.21752 2.22294 2.23377 2.24501 2.26708 2.28634 2.29147 2.30915 2.31063 2.32358 2.33549 2.34657 2.35614 2.36466 2.40034 2.42046 2.43851 2.44432 2.45352 2.46045 2.47022 2.48319 2.48967 2.51009 2.53409 2.53482 2.54489 2.54685 2.56442 2.57053 2.57346 2.58806 2.59406 2.59758 2.61494 2.62267 2.62800 2.63257 2.64325 2.65122 2.67980 2.68428 2.69520 2.71040 2.71668 2.71808 2.73882 2.74781 2.75084 2.75728 2.77733 2.78222 2.78941 2.81075 2.82034 2.83891 2.84536 2.85985 2.87278 2.87716 2.89057 2.90834 2.91450 2.92573 2.93721 2.93928 2.95216 2.96275 2.99043 2.99427 3.03063 3.04780 3.05473 3.06285 3.08820 3.11668 3.12576 3.14075 3.14847 3.16679 3.17221 3.20824 3.22129 3.25051 3.26487 3.32340 3.33764 3.35149 3.35608 3.42992 3.43795 3.52204 3.54271 3.56336 3.57122 3.62984 3.66999 3.68776 3.70613 3.75008 3.76183 3.76743 3.77773 3.78344 3.78972 3.79975 3.80409 3.81547 3.82594 3.85238 3.87287 3.90419 3.93388 3.94366 3.96801 4.00265 4.02394 4.10676 4.12532 4.15412 4.18470 4.19977 4.25288 4.34476 4.46344 4.65359 4.80940 4.84949 4.86748 5.07768 5.19534 5.42768 5.47640 5.69428 5.88536 6.34789 6.44006 6.71901 11.57084 11.59137 11.63460 23.62843 23.79220 23.88908 23.91727 23.93882 23.95488 23.97024 23.97756 23.98429 23.99648 24.01000 24.08128 24.10608 24.19282 35.48119 35.53328 35.67049 49.98498 66.79960 141.33121 1-A. Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.460186 -0.205275 -0.328523 0.206528 -0.267809 -0.249788 -1.083174 1.224345 -0.623218 -0.907647 -0.835088 -0.911168 0.921836 -0.926835 -0.864250 0.159359 0.018647 -0.126407 -0.486974 -0.025509 0.210836 0.203822 0.220670 0.210603 0.176115 0.176674 0.186784 0.172241 0.175159 0.175580 0.175972 0.186881 0.186855 0.312402 0.176047 0.172249 0.173461 0.174296 0.201285 0.182832 -0.00000 -2.2800 -1.7166 4.2882 5.1511 -147.7094 -142.5643 -114.1722 -3.4894 -1.5816 -5.4572 -12.8941 -7.7490 20.6431 -3.4894 -1.5816 -5.4572 -84.4004 -42.8951 15.0028 -8.9954 2.2865 -20.3772 36.1272 17.4341 15.0049 5.1364 -5462.5059 -2905.9090 -825.4882 -41.8081 -80.8249 -12.1132 -18.0381 -19.3515 -8.4694 -1292.3471 -908.0249 -536.3335 32.1584 9.3632 -11.5957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS14 PAULAPLA 2021-07-29T00:00:00.000 0 Wavefunction simeconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.709172 RMSD=4.986e-09 Dipole=-0.9308828,0.1030794,-1.7971816 Quadrupole=-10.6667139,-5.4286046,16.0953185,1.8009197,0.270888,0.6515918 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1610758908 -0.1670714294 -0.1127324016 0 1.8828579317 -3.8652564252 1.0917379247 0 -0.7113490772 1.9223079199 0.8111012867 0 1.7956917375 2.0502290308 -0.7884039997 0 2.0248437422 2.7665195992 0.3504901453 0 3.9064936834 1.7003775174 -0.3001205172 0 -1.8275144514 0.8602719994 -1.0121279141 0 -0.4660817669 1.0943837996 -0.3369665662 0 0.4464748298 1.878737917 -1.3161661248 0 -2.7204997926 -2.0011791863 -0.1093328026 0 -4.741489615 0.0811487812 -1.1122345244 0 -3.4394425684 0.4037077674 1.6607762155 0 0.1979044365 -0.2290876382 0.0614567369 0 0.5556104845 -1.157404736 -0.925159504 0 0.4312966094 -0.5501236148 1.3993436251 0 1.1234778702 -2.382478098 -0.5892443678 0 0.9991232932 -1.7738910362 1.7580602863 0 2.9206987827 1.4116023392 -1.1438358952 0 1.329158934 -2.6616221781 0.7517315735 0 3.3030013294 2.5264870313 0.5954294522 0 -2.2575241595 1.8416964643 -1.2448852042 0 -1.6606516803 0.362596933 -1.9739267222 0 0.0097744908 2.8614393924 -1.4947877837 0 0.5402586069 1.3550953432 -2.2651452208 0 -3.566191974 -2.5859598086 0.2695677658 0 -1.8542406775 -2.210795605 0.523853901 0 -2.493433146 -2.3561173221 -1.1195186859 0 -5.5668812961 -0.5008003333 -0.6886426822 0 -4.6050783761 -0.238234133 -2.150980135 0 -5.0422123908 1.1340595535 -1.1217011132 0 -4.2826170339 -0.1400841721 2.101089852 0 -3.6671184613 1.473047765 1.707663486 0 -2.5573435251 0.2178206598 2.2797918171 0 0.1389861271 2.2830340236 1.1126619409 0 0.3806962793 -0.9365569606 -1.971158531 0 0.159208368 0.1499013742 2.1775092343 0 1.3972471656 -3.1078539051 -1.3452793203 0 1.1786443419 -2.0328909847 2.7942430101 0 2.9787711139 0.7704999933 -2.0086330031 0 3.8112999718 2.9641409239 1.4404044787 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF1/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 CONF1 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 1774.4549795382 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 -0.0456796154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.369348 0.000000 3.349647 6.348588 0.000000 5.471974 6.207697 2.976581 0.000000 5.976144 6.674583 2.900277 1.364794 0.000000 7.312525 6.083474 4.754844 2.194607 2.258442 0.000000 1.908594 6.365825 2.387030 3.820167 4.509010 5.838800 0.000000 2.984048 5.670692 1.436549 2.496609 3.077880 4.414522 1.537579 0.000000 4.318334 6.391766 2.422338 1.458879 2.461127 3.610525 2.510127 1.551387 0.000000 1.886285 5.109624 4.503070 6.105001 6.742453 7.593087 3.130553 3.836239 5.151692 0.000000 1.886352 8.019575 4.830230 6.834975 7.425230 8.835669 3.017997 4.461703 5.494351 3.070228 0.000000 1.883775 6.846513 3.235829 6.009671 6.095749 7.712927 3.154549 3.648134 5.112558 3.071424 3.080415 0.000000 3.364066 4.137907 2.453001 2.910408 3.520641 4.196094 2.538033 1.533361 2.530328 3.418561 5.086395 4.023499 0.000000 3.931228 3.627936 3.755585 3.441717 4.379853 4.448147 3.123759 2.541727 3.063162 3.480004 5.443187 5.008451 1.401120 0.000000 3.916407 3.632046 2.786501 3.661919 3.826174 4.475481 3.592581 2.554303 3.643294 3.783581 5.784829 3.995092 1.395520 2.405735 0.000000 4.846905 2.366641 4.884541 4.487809 5.311096 4.949594 4.404840 3.831307 4.375467 3.892540 6.382854 5.800489 2.432527 1.391444 2.791258 0.000000 4.836217 2.366174 4.181427 4.662928 4.862991 4.975887 4.754223 3.842260 4.806036 4.168263 6.680898 4.944923 2.430398 2.788625 1.395963 2.428102 0.000000 6.367367 5.824100 4.156245 1.341572 2.207117 1.329300 4.781929 3.495990 2.523826 6.673859 7.776904 7.023752 3.399736 3.498751 4.063650 4.234693 4.718138 0.000000 5.208866 1.367817 5.017929 4.979077 5.487230 5.174562 5.047725 4.302991 5.066577 4.192535 6.917365 5.741269 2.770098 2.381808 2.384111 1.385079 1.381914 4.766270 0.000000 7.038540 6.566393 4.065287 2.100904 1.323366 1.359658 5.628739 4.138390 3.497645 7.568290 8.579605 7.148546 4.185683 4.840600 4.284682 5.500156 5.015258 2.100992 5.553104 0.000000 2.476555 7.427778 2.573759 4.084167 4.662531 6.237601 1.096485 2.142909 2.705192 4.033797 3.047492 3.450741 3.467536 4.124386 4.465703 5.450201 5.718034 5.197036 6.093493 5.897045 0.000000 2.448646 6.311062 3.330203 4.024907 4.976408 5.965265 1.095710 2.154564 2.677931 3.191775 3.211431 4.046832 2.819061 2.884811 4.072869 4.147790 5.056354 4.772655 5.051147 5.993485 1.753709 0.000000 4.597417 7.446274 2.592125 2.084836 2.733965 4.237890 2.759214 2.165519 1.090099 5.746211 5.518231 5.281584 3.465350 4.095549 4.493600 5.436820 5.748575 3.270883 6.106704 3.914913 2.498594 3.043700 0.000000 4.544200 6.350064 3.369205 2.059147 3.322297 3.913065 2.724197 2.190563 1.087915 5.152150 5.554188 5.670628 2.835475 2.847535 4.131611 4.137420 5.117352 2.631924 5.085069 4.145816 3.017499 2.431844 1.773115 0.000000 2.482195 5.657270 5.363568 7.166823 7.740495 8.633555 4.067217 4.850103 6.208830 1.095778 3.225550 3.299945 4.445962 4.522986 4.626115 4.771998 4.870028 7.749707 4.919621 8.569079 4.859045 4.166334 6.750900 6.230539 0.000000 2.507961 4.126214 4.297820 5.761975 6.312766 7.011581 3.433862 3.686761 5.040164 1.093284 4.033113 3.262068 2.890031 3.002775 2.957701 3.183594 3.139401 6.221174 3.223229 7.003150 4.440019 3.591481 5.768625 5.121301 1.770928 0.000000 2.500257 5.130212 5.020761 6.158094 6.986928 7.621393 3.286357 4.077806 5.159043 1.094539 3.315732 4.030088 3.627982 3.281974 4.261493 3.655671 4.562609 6.596145 4.266980 7.770426 4.206306 2.968997 5.799118 4.928371 1.770085 1.769282 0.000000 2.496187 8.365879 5.629998 7.792637 8.330034 9.733497 3.992496 5.355973 6.497418 3.269346 1.095156 3.296043 5.819728 6.162140 6.351398 6.950647 7.121765 8.712261 7.368799 9.459816 4.092498 4.201909 6.561525 6.574714 3.044473 4.263559 3.615790 0.000000 2.498932 8.109490 5.348177 6.932787 7.696867 8.923607 3.196648 4.711455 5.540458 3.290583 1.095265 4.037361 5.288062 5.383328 6.169858 6.312936 7.003279 7.770046 7.036598 8.816131 3.264679 3.010315 5.597806 5.387599 3.528477 4.314261 3.163604 1.769869 0.000000 2.499927 8.823212 4.807644 6.907053 7.401051 9.004169 3.228196 4.643097 5.542387 4.030504 1.095055 3.293094 5.542279 6.051864 6.257111 7.117955 7.297050 7.967777 7.649269 8.633075 2.875833 3.571610 5.352159 5.702658 4.237076 4.905005 4.321761 1.770758 1.770224 0.000000 2.481852 7.273842 4.321052 7.077604 7.162193 8.730100 4.089054 4.694036 6.173945 3.284791 3.253454 1.095687 4.923728 5.796686 4.783468 6.441435 5.539294 8.051399 6.298488 8.180417 4.384519 4.871668 6.353275 6.675305 3.138478 3.559850 4.299337 3.092258 4.265409 3.547789 0.000000 2.501981 7.725225 3.121255 6.033721 5.992781 7.838525 3.340195 3.817137 5.121502 4.033338 3.323173 1.094314 4.532732 5.628719 4.580970 6.564349 5.684977 7.178730 6.555310 7.136482 3.292477 4.337409 5.069800 5.787844 4.307418 4.273012 4.902347 3.639706 4.324047 3.164032 1.770824 0.000000 2.497360 6.148039 2.910331 5.632092 5.586995 7.115835 3.432511 3.462537 4.971165 3.264735 4.036709 1.093542 3.565407 4.674766 3.208878 5.342412 4.109450 6.569269 5.072579 6.520020 3.892327 4.349614 5.275061 5.616492 3.594435 3.078287 4.264335 4.287813 4.902341 4.310942 1.771045 1.770459 0.000000 4.288941 6.390853 0.971665 2.532375 2.090723 4.065656 3.225850 1.969878 2.481373 5.293809 5.798061 4.078903 2.723832 4.020312 2.862589 5.062876 4.197025 3.686340 5.098667 3.215244 3.390585 4.056329 2.673956 3.525857 6.176265 4.951177 5.782213 6.599345 6.286040 5.758241 5.138002 3.936564 3.591308 0.000000 4.073083 4.496121 4.136018 3.510272 4.669695 4.709250 3.004085 2.740864 2.891233 3.770575 5.292472 5.438816 2.159965 1.083274 3.392960 2.133565 3.871777 3.556674 3.359994 5.207678 3.899535 2.419692 3.845684 2.315936 4.829007 3.583813 3.316785 6.099870 5.037652 5.866598 6.242120 5.977017 5.294832 4.464766 0.000000 4.045981 4.502373 2.401326 3.884065 3.696659 4.752344 3.824327 2.757829 3.908601 4.260225 5.902879 3.644409 2.150072 3.390094 1.081484 3.872685 2.140648 4.499895 3.362483 4.246713 4.518357 4.537791 4.567333 4.618969 5.000378 3.515884 4.918031 6.436330 6.448635 6.237639 4.451937 4.075813 2.719325 2.384232 4.294286 0.000000 5.562884 2.597793 5.865039 5.203334 6.146363 5.523383 5.124071 4.706112 5.076506 4.439384 6.921570 6.690366 3.421202 2.165434 3.874016 1.082917 3.401276 4.773570 2.145044 6.256520 6.153493 4.667973 6.130244 4.636647 5.245554 3.856235 3.969064 7.465051 6.701625 7.714302 7.276398 7.480168 6.311897 6.056927 2.477828 4.955376 0.000000 5.546617 2.598462 4.811291 5.466990 5.451818 5.563591 5.647640 4.721170 5.721222 4.861593 7.401197 5.343078 3.418140 3.871512 2.168611 3.401947 1.083044 5.514323 2.142384 5.489590 6.567666 6.044453 6.611846 6.122369 5.403086 3.792718 5.376445 7.744670 7.818406 8.003952 5.821388 6.078954 4.391807 4.747190 4.954566 2.486804 4.282403 0.000000 6.493936 5.683622 4.784825 2.127520 3.234120 2.155077 4.909324 3.842705 2.849601 6.615983 7.802638 7.402200 3.608000 3.280616 4.455107 3.924035 4.957914 1.078081 4.703222 3.157492 5.399033 4.657449 3.667561 2.520693 7.700166 6.217686 6.364847 8.739952 7.651966 8.078057 8.393256 7.646717 7.024572 4.482702 3.108929 5.085161 4.240623 5.845261 0.000000 7.799407 7.105007 4.683566 3.140939 2.101997 2.153041 6.499031 4.995101 4.483172 8.349880 9.379649 7.692701 5.015459 5.760429 4.876081 6.319035 5.518894 3.143540 6.187447 1.078838 6.730623 6.954707 4.803904 5.198061 9.306012 7.727767 8.637593 10.221983 9.694776 9.396716 8.693918 7.630303 6.986162 3.749295 6.214760 4.669158 7.103295 5.808105 4.171454 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0244,-.484,.0194;1.0526,4.4067,-.1472;-.1556,-1.7419,-1.1669;2.3019,-1.6384,.5095;2.6973,-2.0353,-.735;4.281,-.7366,.2166;-1.4989,-1.3532,.7676;-.1147,-1.1354,.1347;.945,-1.8828,.9864;-3.0137,1.3624,.4054;-4.5145,-1.2769,.8617;-3.1513,-.7236,-1.8447;.2332,.3553,.0447;.3619,1.1157,1.2144;.3977,.9891,-1.1877;.6381,2.4784,1.1608;.6744,2.3552,-1.2639;3.2487,-.8539,1.0458;.7853,3.0667,-.0845;3.8889,-1.4728,-.8571;-1.6956,-2.4319,.7764;-1.4575,-1.0404,1.8169;.7425,-2.953,.9416;.9094,-1.5588,2.0243;-3.9675,1.8105,.105;-2.2131,1.8847,-.1251;-2.8816,1.5425,1.4769;-5.4474,-.8177,.518;-4.4627,-1.1567,1.9491;-4.5672,-2.349,.6448;-4.0928,-.3013,-2.2133;-3.1288,-1.7835,-2.116;-2.33,-.2233,-2.3652;.757,-1.835,-1.4874;.2337,.6506,2.1844;.2986,.4222,-2.1034;.7333,3.0743,2.0599;.7983,2.8557,-2.2164;3.1523,-.4085,2.0229;4.4903,-1.6029,-1.7433; 0.3919377 0.2558866 0.1835355 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= 1.10D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.55D-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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.70917201103 -1174.70917201 1 1.170481438858e+03 -6.303305321612e+03 2.183694672228e+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 5.2295 237.09 0.0104 0.000 76 80 0.10933 77 80 -0.33098 78 79 0.58851 78 80 0.10879 -1174.51699150 2 Singlet-A 5.7327 216.27 0.0197 0.000 78 80 0.12125 78 81 0.69250 3 Singlet-A 5.8586 211.63 0.0204 0.000 76 79 -0.13214 77 79 0.35857 78 79 -0.14476 78 80 0.55097 78 81 -0.11115 4 Singlet-A 5.9208 209.40 0.0060 0.000 76 79 0.63296 77 79 0.28151 5 Singlet-A 6.1583 201.33 0.0161 0.000 76 80 0.59167 77 79 -0.16252 77 80 0.29011 6 Singlet-A 6.1628 201.18 0.0002 0.000 78 82 0.67036 78 83 -0.17565 7 Singlet-A 6.2151 199.49 0.0049 0.000 76 80 -0.11695 77 80 0.16048 77 81 0.66370 8 Singlet-A 6.3177 196.25 0.0963 0.000 71 81 0.17391 72 81 0.28457 75 81 0.11857 76 81 0.57659 9 Singlet-A 6.3962 193.84 0.0664 0.000 71 81 -0.20134 72 79 0.10166 72 81 -0.17760 75 79 0.57261 77 79 -0.18424 78 80 0.13983 10 Singlet-A 6.4046 193.59 0.0217 0.000 71 81 0.39991 72 81 0.35020 75 79 0.24858 76 81 -0.28535 77 79 -0.11724 PT43508.500S 2021-07-29T13:36:12.000 -66.07104 -24.69432 -19.12584 -14.40835 -14.35055 -14.31756 -10.26124 -10.24876 -10.24465 -10.22868 -10.21785 -10.18643 -10.18374 -10.18318 -10.18302 -10.18162 -10.14946 -10.13464 -10.13388 -10.13306 -5.24395 -3.60221 -3.60192 -3.60184 -1.22940 -1.09229 -1.03260 -0.91541 -0.87341 -0.85473 -0.79429 -0.76214 -0.74424 -0.71827 -0.69562 -0.67020 -0.66936 -0.63850 -0.63435 -0.62880 -0.60815 -0.58354 -0.55223 -0.54232 -0.53147 -0.49742 -0.49438 -0.47880 -0.47465 -0.45725 -0.44929 -0.44618 -0.43501 -0.43113 -0.42696 -0.41354 -0.41079 -0.40641 -0.40519 -0.39752 -0.39252 -0.38319 -0.37751 -0.37534 -0.37330 -0.36309 -0.35886 -0.35059 -0.33532 -0.31002 -0.30217 -0.29711 -0.29235 -0.29133 -0.28808 -0.27162 -0.26695 -0.25090 -0.02566 -0.01603 -0.01439 -0.00110 0.01264 0.01569 0.01877 0.02579 0.02720 0.03300 0.03625 0.03669 0.04319 0.05114 0.05562 0.05598 0.05932 0.06384 0.06941 0.07072 0.07595 0.07921 0.08196 0.08579 0.09160 0.09468 0.09998 0.10067 0.10390 0.10491 0.11060 0.11369 0.11484 0.11961 0.12107 0.12287 0.12704 0.13304 0.13621 0.13838 0.14332 0.14397 0.15082 0.15288 0.15336 0.15567 0.15712 0.16251 0.16494 0.16785 0.16817 0.17351 0.17545 0.17770 0.18011 0.18218 0.18298 0.18792 0.19019 0.19376 0.19898 0.20145 0.20272 0.20923 0.21030 0.21300 0.21645 0.21903 0.22010 0.22387 0.22859 0.23187 0.23590 0.23663 0.23721 0.24064 0.24189 0.24474 0.24831 0.25021 0.25460 0.25883 0.25944 0.26408 0.26739 0.27303 0.27663 0.27733 0.28114 0.28375 0.29119 0.30345 0.30453 0.31043 0.31323 0.31538 0.32395 0.32485 0.33297 0.33472 0.33819 0.34329 0.34751 0.35092 0.35237 0.35735 0.35982 0.36308 0.36670 0.36896 0.37933 0.38245 0.38751 0.39120 0.39909 0.40755 0.41019 0.41543 0.42245 0.42594 0.43387 0.44253 0.44932 0.45581 0.46927 0.47479 0.48122 0.49695 0.51058 0.52141 0.52973 0.53689 0.54252 0.55430 0.55641 0.55766 0.57055 0.57456 0.57929 0.58331 0.58880 0.59707 0.60026 0.60848 0.61373 0.61733 0.62513 0.62915 0.63773 0.64129 0.64285 0.64684 0.65118 0.66116 0.66883 0.67433 0.67581 0.67616 0.68117 0.69104 0.69837 0.70144 0.70656 0.71510 0.72269 0.72603 0.73288 0.73735 0.74397 0.74747 0.75095 0.75711 0.75854 0.76414 0.77046 0.77660 0.78266 0.78983 0.79729 0.80224 0.80878 0.81143 0.81383 0.83155 0.84285 0.84876 0.84944 0.85755 0.86472 0.86948 0.87458 0.87900 0.88860 0.89196 0.89756 0.90850 0.91497 0.92407 0.93003 0.93486 0.95316 0.96445 0.97615 0.98369 0.98889 0.99881 1.00441 1.01722 1.02138 1.04399 1.04852 1.05980 1.06910 1.07921 1.08581 1.10287 1.10414 1.11579 1.12755 1.12969 1.13559 1.14277 1.15824 1.17402 1.18106 1.19524 1.20661 1.20761 1.22871 1.25019 1.26162 1.26639 1.28369 1.29213 1.29891 1.31090 1.32180 1.33490 1.34276 1.35085 1.39295 1.41166 1.41915 1.42776 1.45461 1.45790 1.46597 1.47146 1.47845 1.48689 1.49777 1.51355 1.52003 1.52047 1.53000 1.53298 1.54307 1.55615 1.56628 1.57237 1.57828 1.58665 1.59318 1.60644 1.61089 1.61961 1.62147 1.62810 1.63752 1.64076 1.65003 1.65397 1.66258 1.67080 1.67210 1.67820 1.68720 1.69916 1.71334 1.73199 1.73630 1.74115 1.74664 1.75019 1.75568 1.76302 1.77600 1.77955 1.78285 1.79453 1.80078 1.81321 1.81589 1.82470 1.83692 1.84665 1.84938 1.85195 1.86139 1.86917 1.88696 1.89836 1.91499 1.92161 1.92956 1.93985 1.95902 1.96479 1.97505 1.98537 1.99565 2.00490 2.01356 2.02865 2.05035 2.06206 2.08305 2.08566 2.09055 2.09901 2.10820 2.11559 2.13687 2.15833 2.16900 2.18769 2.19581 2.20069 2.21752 2.22294 2.23377 2.24501 2.26708 2.28634 2.29147 2.30915 2.31063 2.32358 2.33549 2.34657 2.35614 2.36466 2.40034 2.42046 2.43851 2.44432 2.45352 2.46045 2.47022 2.48319 2.48967 2.51009 2.53409 2.53482 2.54489 2.54685 2.56442 2.57053 2.57346 2.58806 2.59406 2.59758 2.61494 2.62267 2.62800 2.63257 2.64325 2.65122 2.67980 2.68428 2.69520 2.71040 2.71668 2.71808 2.73882 2.74781 2.75084 2.75728 2.77733 2.78222 2.78941 2.81075 2.82034 2.83891 2.84536 2.85985 2.87278 2.87716 2.89057 2.90834 2.91450 2.92573 2.93721 2.93928 2.95216 2.96275 2.99043 2.99427 3.03063 3.04780 3.05473 3.06285 3.08820 3.11668 3.12576 3.14075 3.14847 3.16679 3.17221 3.20824 3.22129 3.25051 3.26487 3.32340 3.33764 3.35149 3.35608 3.42992 3.43795 3.52204 3.54271 3.56336 3.57122 3.62984 3.66999 3.68776 3.70613 3.75008 3.76183 3.76743 3.77773 3.78344 3.78972 3.79975 3.80409 3.81547 3.82594 3.85238 3.87287 3.90419 3.93388 3.94366 3.96801 4.00265 4.02394 4.10676 4.12532 4.15412 4.18470 4.19977 4.25288 4.34476 4.46344 4.65359 4.80940 4.84949 4.86748 5.07768 5.19534 5.42768 5.47640 5.69428 5.88536 6.34789 6.44006 6.71901 11.57084 11.59137 11.63460 23.62843 23.79220 23.88908 23.91727 23.93882 23.95488 23.97024 23.97756 23.98429 23.99648 24.01000 24.08128 24.10608 24.19282 35.48119 35.53328 35.67049 49.98498 66.79960 141.33121 1-A. Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.460186 -0.205275 -0.328523 0.206528 -0.267809 -0.249788 -1.083174 1.224345 -0.623218 -0.907647 -0.835088 -0.911168 0.921836 -0.926835 -0.864250 0.159359 0.018647 -0.126407 -0.486974 -0.025509 0.210836 0.203822 0.220670 0.210603 0.176115 0.176674 0.186784 0.172241 0.175159 0.175580 0.175972 0.186881 0.186855 0.312402 0.176047 0.172249 0.173461 0.174296 0.201285 0.182832 -0.00000 -2.2800 -1.7166 4.2882 5.1511 -147.7094 -142.5643 -114.1722 -3.4894 -1.5816 -5.4572 -12.8941 -7.7490 20.6431 -3.4894 -1.5816 -5.4572 -84.4004 -42.8951 15.0028 -8.9954 2.2865 -20.3772 36.1272 17.4341 15.0049 5.1364 -5462.5059 -2905.9090 -825.4882 -41.8081 -80.8249 -12.1132 -18.0381 -19.3515 -8.4694 -1292.3471 -908.0249 -536.3335 32.1584 9.3632 -11.5957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS14 PAULAPLA 2021-07-29T00:00:00.000 0 Electronic spectrum simeconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.709172 RMSD=4.436e-09 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1610758908 -0.1670714294 -0.1127324016 0 1.8828579317 -3.8652564252 1.0917379247 0 -0.7113490772 1.9223079199 0.8111012867 0 1.7956917375 2.0502290308 -0.7884039997 0 2.0248437422 2.7665195992 0.3504901453 0 3.9064936834 1.7003775174 -0.3001205172 0 -1.8275144514 0.8602719994 -1.0121279141 0 -0.4660817669 1.0943837996 -0.3369665662 0 0.4464748298 1.878737917 -1.3161661248 0 -2.7204997926 -2.0011791863 -0.1093328026 0 -4.741489615 0.0811487812 -1.1122345244 0 -3.4394425684 0.4037077674 1.6607762155 0 0.1979044365 -0.2290876382 0.0614567369 0 0.5556104845 -1.157404736 -0.925159504 0 0.4312966094 -0.5501236148 1.3993436251 0 1.1234778702 -2.382478098 -0.5892443678 0 0.9991232932 -1.7738910362 1.7580602863 0 2.9206987827 1.4116023392 -1.1438358952 0 1.329158934 -2.6616221781 0.7517315735 0 3.3030013294 2.5264870313 0.5954294522 0 -2.2575241595 1.8416964643 -1.2448852042 0 -1.6606516803 0.362596933 -1.9739267222 0 0.0097744908 2.8614393924 -1.4947877837 0 0.5402586069 1.3550953432 -2.2651452208 0 -3.566191974 -2.5859598086 0.2695677658 0 -1.8542406775 -2.210795605 0.523853901 0 -2.493433146 -2.3561173221 -1.1195186859 0 -5.5668812961 -0.5008003333 -0.6886426822 0 -4.6050783761 -0.238234133 -2.150980135 0 -5.0422123908 1.1340595535 -1.1217011132 0 -4.2826170339 -0.1400841721 2.101089852 0 -3.6671184613 1.473047765 1.707663486 0 -2.5573435251 0.2178206598 2.2797918171 0 0.1389861271 2.2830340236 1.1126619409 0 0.3806962793 -0.9365569606 -1.971158531 0 0.159208368 0.1499013742 2.1775092343 0 1.3972471656 -3.1078539051 -1.3452793203 0 1.1786443419 -2.0328909847 2.7942430101 0 2.9787711139 0.7704999933 -2.0086330031 0 3.8112999718 2.9641409239 1.4404044787 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1611,-.1671,-.1127;1.8829,-3.8653,1.0917;-.7113,1.9223,.8111;1.7957,2.0502,-.7884;2.0248,2.7665,.3505;3.9065,1.7004,-.3001;-1.8275,.8603,-1.0121;-.4661,1.0944,-.337;.4465,1.8787,-1.3162;-2.7205,-2.0012,-.1093;-4.7415,.0811,-1.1122;-3.4394,.4037,1.6608;.1979,-.2291,.0615;.5556,-1.1574,-.9252;.4313,-.5501,1.3993;1.1235,-2.3825,-.5892;.9991,-1.7739,1.7581;2.9207,1.4116,-1.1438;1.3292,-2.6616,.7517;3.303,2.5265,.5954;-2.2575,1.8417,-1.2449;-1.6607,.3626,-1.9739;.0098,2.8614,-1.4948;.5403,1.3551,-2.2651;-3.5662,-2.586,.2696;-1.8542,-2.2108,.5239;-2.4934,-2.3561,-1.1195;-5.5669,-.5008,-.6886;-4.6051,-.2382,-2.151;-5.0422,1.1341,-1.1217;-4.2826,-.1401,2.1011;-3.6671,1.473,1.7077;-2.5573,.2178,2.2798;.139,2.283,1.1127;.3807,-.9366,-1.9712;.1592,.1499,2.1775;1.3972,-3.1079,-1.3453;1.1786,-2.0329,2.7942;2.9788,.7705,-2.0086;3.8113,2.9641,1.4404; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/water/CONF1/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 CONF1 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 1774.4549795382 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 -0.0456796154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.369348 0.000000 3.349647 6.348588 0.000000 5.471974 6.207697 2.976581 0.000000 5.976144 6.674583 2.900277 1.364794 0.000000 7.312525 6.083474 4.754844 2.194607 2.258442 0.000000 1.908594 6.365825 2.387030 3.820167 4.509010 5.838800 0.000000 2.984048 5.670692 1.436549 2.496609 3.077880 4.414522 1.537579 0.000000 4.318334 6.391766 2.422338 1.458879 2.461127 3.610525 2.510127 1.551387 0.000000 1.886285 5.109624 4.503070 6.105001 6.742453 7.593087 3.130553 3.836239 5.151692 0.000000 1.886352 8.019575 4.830230 6.834975 7.425230 8.835669 3.017997 4.461703 5.494351 3.070228 0.000000 1.883775 6.846513 3.235829 6.009671 6.095749 7.712927 3.154549 3.648134 5.112558 3.071424 3.080415 0.000000 3.364066 4.137907 2.453001 2.910408 3.520641 4.196094 2.538033 1.533361 2.530328 3.418561 5.086395 4.023499 0.000000 3.931228 3.627936 3.755585 3.441717 4.379853 4.448147 3.123759 2.541727 3.063162 3.480004 5.443187 5.008451 1.401120 0.000000 3.916407 3.632046 2.786501 3.661919 3.826174 4.475481 3.592581 2.554303 3.643294 3.783581 5.784829 3.995092 1.395520 2.405735 0.000000 4.846905 2.366641 4.884541 4.487809 5.311096 4.949594 4.404840 3.831307 4.375467 3.892540 6.382854 5.800489 2.432527 1.391444 2.791258 0.000000 4.836217 2.366174 4.181427 4.662928 4.862991 4.975887 4.754223 3.842260 4.806036 4.168263 6.680898 4.944923 2.430398 2.788625 1.395963 2.428102 0.000000 6.367367 5.824100 4.156245 1.341572 2.207117 1.329300 4.781929 3.495990 2.523826 6.673859 7.776904 7.023752 3.399736 3.498751 4.063650 4.234693 4.718138 0.000000 5.208866 1.367817 5.017929 4.979077 5.487230 5.174562 5.047725 4.302991 5.066577 4.192535 6.917365 5.741269 2.770098 2.381808 2.384111 1.385079 1.381914 4.766270 0.000000 7.038540 6.566393 4.065287 2.100904 1.323366 1.359658 5.628739 4.138390 3.497645 7.568290 8.579605 7.148546 4.185683 4.840600 4.284682 5.500156 5.015258 2.100992 5.553104 0.000000 2.476555 7.427778 2.573759 4.084167 4.662531 6.237601 1.096485 2.142909 2.705192 4.033797 3.047492 3.450741 3.467536 4.124386 4.465703 5.450201 5.718034 5.197036 6.093493 5.897045 0.000000 2.448646 6.311062 3.330203 4.024907 4.976408 5.965265 1.095710 2.154564 2.677931 3.191775 3.211431 4.046832 2.819061 2.884811 4.072869 4.147790 5.056354 4.772655 5.051147 5.993485 1.753709 0.000000 4.597417 7.446274 2.592125 2.084836 2.733965 4.237890 2.759214 2.165519 1.090099 5.746211 5.518231 5.281584 3.465350 4.095549 4.493600 5.436820 5.748575 3.270883 6.106704 3.914913 2.498594 3.043700 0.000000 4.544200 6.350064 3.369205 2.059147 3.322297 3.913065 2.724197 2.190563 1.087915 5.152150 5.554188 5.670628 2.835475 2.847535 4.131611 4.137420 5.117352 2.631924 5.085069 4.145816 3.017499 2.431844 1.773115 0.000000 2.482195 5.657270 5.363568 7.166823 7.740495 8.633555 4.067217 4.850103 6.208830 1.095778 3.225550 3.299945 4.445962 4.522986 4.626115 4.771998 4.870028 7.749707 4.919621 8.569079 4.859045 4.166334 6.750900 6.230539 0.000000 2.507961 4.126214 4.297820 5.761975 6.312766 7.011581 3.433862 3.686761 5.040164 1.093284 4.033113 3.262068 2.890031 3.002775 2.957701 3.183594 3.139401 6.221174 3.223229 7.003150 4.440019 3.591481 5.768625 5.121301 1.770928 0.000000 2.500257 5.130212 5.020761 6.158094 6.986928 7.621393 3.286357 4.077806 5.159043 1.094539 3.315732 4.030088 3.627982 3.281974 4.261493 3.655671 4.562609 6.596145 4.266980 7.770426 4.206306 2.968997 5.799118 4.928371 1.770085 1.769282 0.000000 2.496187 8.365879 5.629998 7.792637 8.330034 9.733497 3.992496 5.355973 6.497418 3.269346 1.095156 3.296043 5.819728 6.162140 6.351398 6.950647 7.121765 8.712261 7.368799 9.459816 4.092498 4.201909 6.561525 6.574714 3.044473 4.263559 3.615790 0.000000 2.498932 8.109490 5.348177 6.932787 7.696867 8.923607 3.196648 4.711455 5.540458 3.290583 1.095265 4.037361 5.288062 5.383328 6.169858 6.312936 7.003279 7.770046 7.036598 8.816131 3.264679 3.010315 5.597806 5.387599 3.528477 4.314261 3.163604 1.769869 0.000000 2.499927 8.823212 4.807644 6.907053 7.401051 9.004169 3.228196 4.643097 5.542387 4.030504 1.095055 3.293094 5.542279 6.051864 6.257111 7.117955 7.297050 7.967777 7.649269 8.633075 2.875833 3.571610 5.352159 5.702658 4.237076 4.905005 4.321761 1.770758 1.770224 0.000000 2.481852 7.273842 4.321052 7.077604 7.162193 8.730100 4.089054 4.694036 6.173945 3.284791 3.253454 1.095687 4.923728 5.796686 4.783468 6.441435 5.539294 8.051399 6.298488 8.180417 4.384519 4.871668 6.353275 6.675305 3.138478 3.559850 4.299337 3.092258 4.265409 3.547789 0.000000 2.501981 7.725225 3.121255 6.033721 5.992781 7.838525 3.340195 3.817137 5.121502 4.033338 3.323173 1.094314 4.532732 5.628719 4.580970 6.564349 5.684977 7.178730 6.555310 7.136482 3.292477 4.337409 5.069800 5.787844 4.307418 4.273012 4.902347 3.639706 4.324047 3.164032 1.770824 0.000000 2.497360 6.148039 2.910331 5.632092 5.586995 7.115835 3.432511 3.462537 4.971165 3.264735 4.036709 1.093542 3.565407 4.674766 3.208878 5.342412 4.109450 6.569269 5.072579 6.520020 3.892327 4.349614 5.275061 5.616492 3.594435 3.078287 4.264335 4.287813 4.902341 4.310942 1.771045 1.770459 0.000000 4.288941 6.390853 0.971665 2.532375 2.090723 4.065656 3.225850 1.969878 2.481373 5.293809 5.798061 4.078903 2.723832 4.020312 2.862589 5.062876 4.197025 3.686340 5.098667 3.215244 3.390585 4.056329 2.673956 3.525857 6.176265 4.951177 5.782213 6.599345 6.286040 5.758241 5.138002 3.936564 3.591308 0.000000 4.073083 4.496121 4.136018 3.510272 4.669695 4.709250 3.004085 2.740864 2.891233 3.770575 5.292472 5.438816 2.159965 1.083274 3.392960 2.133565 3.871777 3.556674 3.359994 5.207678 3.899535 2.419692 3.845684 2.315936 4.829007 3.583813 3.316785 6.099870 5.037652 5.866598 6.242120 5.977017 5.294832 4.464766 0.000000 4.045981 4.502373 2.401326 3.884065 3.696659 4.752344 3.824327 2.757829 3.908601 4.260225 5.902879 3.644409 2.150072 3.390094 1.081484 3.872685 2.140648 4.499895 3.362483 4.246713 4.518357 4.537791 4.567333 4.618969 5.000378 3.515884 4.918031 6.436330 6.448635 6.237639 4.451937 4.075813 2.719325 2.384232 4.294286 0.000000 5.562884 2.597793 5.865039 5.203334 6.146363 5.523383 5.124071 4.706112 5.076506 4.439384 6.921570 6.690366 3.421202 2.165434 3.874016 1.082917 3.401276 4.773570 2.145044 6.256520 6.153493 4.667973 6.130244 4.636647 5.245554 3.856235 3.969064 7.465051 6.701625 7.714302 7.276398 7.480168 6.311897 6.056927 2.477828 4.955376 0.000000 5.546617 2.598462 4.811291 5.466990 5.451818 5.563591 5.647640 4.721170 5.721222 4.861593 7.401197 5.343078 3.418140 3.871512 2.168611 3.401947 1.083044 5.514323 2.142384 5.489590 6.567666 6.044453 6.611846 6.122369 5.403086 3.792718 5.376445 7.744670 7.818406 8.003952 5.821388 6.078954 4.391807 4.747190 4.954566 2.486804 4.282403 0.000000 6.493936 5.683622 4.784825 2.127520 3.234120 2.155077 4.909324 3.842705 2.849601 6.615983 7.802638 7.402200 3.608000 3.280616 4.455107 3.924035 4.957914 1.078081 4.703222 3.157492 5.399033 4.657449 3.667561 2.520693 7.700166 6.217686 6.364847 8.739952 7.651966 8.078057 8.393256 7.646717 7.024572 4.482702 3.108929 5.085161 4.240623 5.845261 0.000000 7.799407 7.105007 4.683566 3.140939 2.101997 2.153041 6.499031 4.995101 4.483172 8.349880 9.379649 7.692701 5.015459 5.760429 4.876081 6.319035 5.518894 3.143540 6.187447 1.078838 6.730623 6.954707 4.803904 5.198061 9.306012 7.727767 8.637593 10.221983 9.694776 9.396716 8.693918 7.630303 6.986162 3.749295 6.214760 4.669158 7.103295 5.808105 4.171454 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0244,-.484,.0194;1.0526,4.4067,-.1472;-.1556,-1.7419,-1.1669;2.3019,-1.6384,.5095;2.6973,-2.0353,-.735;4.281,-.7366,.2166;-1.4989,-1.3532,.7676;-.1147,-1.1354,.1347;.945,-1.8828,.9864;-3.0137,1.3624,.4054;-4.5145,-1.2769,.8617;-3.1513,-.7236,-1.8447;.2332,.3553,.0447;.3619,1.1157,1.2144;.3977,.9891,-1.1877;.6381,2.4784,1.1608;.6744,2.3552,-1.2639;3.2487,-.8539,1.0458;.7853,3.0667,-.0845;3.8889,-1.4728,-.8571;-1.6956,-2.4319,.7764;-1.4575,-1.0404,1.8169;.7425,-2.953,.9416;.9094,-1.5588,2.0243;-3.9675,1.8105,.105;-2.2131,1.8847,-.1251;-2.8816,1.5425,1.4769;-5.4474,-.8177,.518;-4.4627,-1.1567,1.9491;-4.5672,-2.349,.6448;-4.0928,-.3013,-2.2133;-3.1288,-1.7835,-2.116;-2.33,-.2233,-2.3652;.757,-1.835,-1.4874;.2337,.6506,2.1844;.2986,.4222,-2.1034;.7333,3.0743,2.0599;.7983,2.8557,-2.2164;3.1523,-.4085,2.0229;4.4903,-1.6029,-1.7433; 0.3919377 0.2558866 0.1835355 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= 1.07D-06 NBF= 968 NBsUse= 965 1.00D-06 EigRej= 8.68D-07 NBFU= 965 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= 1077 1074 1077 1077 1077 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.71484523327 -1174.77257358610 -0.057728352826 -1174.77262158608 -0.000047999981 -1174.77285667768 -0.000235091605 -1174.77287524375 -0.000018566070 -1174.77287886774 -0.000003623983 -1174.77287918005 -0.000000312315 -1174.77287921416 -0.000000034106 -1174.77287921603 -0.000000001872 -1174.77287921623 -0.000000000202 -1174.77287921637 -0.000000000137 -1174.77287922 11 1.170209588251e+03 -6.303475394436e+03 2.184072888455e+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. PT31195.400S 2021-07-29T14:08:47.000 -66.06803 -24.69418 -19.12519 -14.40662 -14.34887 -14.31610 -10.25879 -10.24657 -10.24205 -10.22637 -10.21553 -10.18434 -10.18173 -10.18116 -10.18086 -10.17968 -10.14779 -10.13300 -10.13234 -10.13149 -5.23971 -3.59806 -3.59775 -3.59770 -1.22650 -1.08789 -1.02966 -0.91207 -0.87094 -0.85163 -0.79204 -0.76008 -0.74200 -0.71648 -0.69409 -0.66954 -0.66874 -0.63587 -0.63250 -0.62683 -0.60616 -0.58146 -0.55050 -0.54029 -0.52955 -0.49554 -0.49283 -0.47691 -0.47420 -0.45573 -0.44764 -0.44437 -0.43334 -0.42932 -0.42555 -0.41247 -0.40951 -0.40563 -0.40450 -0.39703 -0.39174 -0.38246 -0.37709 -0.37481 -0.37299 -0.36228 -0.35809 -0.34895 -0.33419 -0.30902 -0.30123 -0.29619 -0.29158 -0.29068 -0.28708 -0.27052 -0.26619 -0.24990 -0.02551 -0.01547 -0.01355 -0.00203 0.01167 0.01494 0.01752 0.02555 0.02627 0.03222 0.03495 0.03558 0.04148 0.04967 0.05463 0.05501 0.05820 0.06222 0.06818 0.06927 0.07314 0.07767 0.08065 0.08387 0.09007 0.09360 0.09845 0.09875 0.10193 0.10276 0.10690 0.10988 0.11298 0.11930 0.12016 0.12185 0.12528 0.13073 0.13416 0.13594 0.14047 0.14099 0.14580 0.14846 0.15064 0.15309 0.15409 0.15835 0.16215 0.16515 0.16542 0.16948 0.17114 0.17426 0.17670 0.17705 0.17853 0.18275 0.18650 0.19053 0.19432 0.19621 0.19846 0.20358 0.20530 0.20730 0.21100 0.21321 0.21543 0.21768 0.22297 0.22580 0.22875 0.23064 0.23130 0.23309 0.23782 0.23928 0.24139 0.24488 0.24780 0.25171 0.25527 0.25820 0.26215 0.26576 0.26900 0.27341 0.27528 0.28124 0.28179 0.28803 0.29607 0.29631 0.29876 0.30072 0.30669 0.30837 0.31355 0.31675 0.32523 0.32782 0.32953 0.33268 0.33502 0.33801 0.34023 0.34426 0.34962 0.35303 0.35953 0.36341 0.36769 0.37059 0.37279 0.37714 0.38376 0.38411 0.39012 0.39226 0.39667 0.40393 0.40741 0.41060 0.41250 0.41746 0.42307 0.42636 0.43153 0.43492 0.43923 0.44770 0.45278 0.45770 0.45968 0.46219 0.47089 0.47750 0.47876 0.48425 0.48710 0.49089 0.49462 0.49585 0.50433 0.50538 0.50693 0.51053 0.51421 0.51842 0.52428 0.52941 0.53411 0.53775 0.53999 0.54503 0.55216 0.55838 0.56060 0.56178 0.56530 0.56887 0.57047 0.57106 0.57699 0.57925 0.58144 0.58978 0.59350 0.59837 0.60220 0.60538 0.60704 0.60772 0.61710 0.62100 0.62267 0.63122 0.63615 0.63801 0.64100 0.64826 0.65226 0.65660 0.65869 0.66392 0.66614 0.67473 0.68394 0.68983 0.69299 0.69565 0.69974 0.70186 0.70500 0.70751 0.71387 0.71882 0.72654 0.73210 0.73355 0.73817 0.73909 0.74997 0.75210 0.75805 0.75958 0.76493 0.77065 0.77416 0.78127 0.78440 0.78999 0.79744 0.80353 0.80569 0.80819 0.81078 0.81873 0.81993 0.82417 0.83244 0.83834 0.84271 0.84751 0.85535 0.86332 0.87236 0.88005 0.88065 0.88544 0.88840 0.89816 0.90525 0.90811 0.90846 0.91556 0.92037 0.92874 0.93248 0.93572 0.94452 0.94830 0.95070 0.95417 0.96758 0.96988 0.97122 0.98118 0.98690 0.99445 1.00021 1.00252 1.01421 1.01905 1.02029 1.02408 1.03173 1.03353 1.04195 1.04688 1.05285 1.05541 1.05782 1.06600 1.07549 1.07749 1.08714 1.09294 1.09642 1.10247 1.11039 1.11773 1.12642 1.13080 1.13513 1.14371 1.14392 1.16275 1.16544 1.17114 1.17325 1.17812 1.18156 1.18556 1.18560 1.19653 1.20001 1.20110 1.20625 1.21143 1.21303 1.22068 1.22710 1.23286 1.23525 1.23955 1.24189 1.24516 1.24960 1.24980 1.25654 1.26209 1.27481 1.27893 1.28190 1.28696 1.28950 1.29582 1.29830 1.30162 1.30522 1.30919 1.31289 1.31981 1.32406 1.32744 1.33341 1.33729 1.33893 1.34349 1.35154 1.35583 1.35985 1.36613 1.36921 1.37703 1.38098 1.38653 1.39085 1.39381 1.39739 1.40434 1.40777 1.41417 1.42319 1.43341 1.43767 1.44189 1.44817 1.45741 1.46248 1.46400 1.47486 1.47548 1.47824 1.48776 1.49231 1.49458 1.50311 1.50965 1.51489 1.52610 1.53325 1.54152 1.54918 1.55042 1.55620 1.56295 1.56632 1.57420 1.57963 1.58377 1.58953 1.59597 1.60110 1.60943 1.61709 1.61895 1.62709 1.62856 1.64063 1.64587 1.65888 1.66689 1.67075 1.67840 1.68462 1.69505 1.70186 1.70487 1.71741 1.71973 1.73242 1.74402 1.75133 1.75190 1.76647 1.77371 1.77607 1.78995 1.79876 1.80395 1.80939 1.81219 1.82998 1.84250 1.85328 1.85425 1.88705 1.89276 1.89470 1.91212 1.91370 1.92370 1.93070 1.94927 1.95877 1.96644 1.97556 1.98141 1.98843 2.01688 2.01969 2.03024 2.03732 2.04217 2.04647 2.05464 2.06553 2.07609 2.08254 2.08557 2.09186 2.09697 2.10817 2.11544 2.12889 2.13402 2.14625 2.15246 2.15613 2.16520 2.18092 2.18974 2.19859 2.21348 2.22508 2.22971 2.23174 2.24207 2.24822 2.26106 2.26920 2.28008 2.28928 2.30154 2.32018 2.32177 2.33548 2.36192 2.37374 2.38004 2.38843 2.40631 2.40969 2.41954 2.43366 2.43803 2.47411 2.47649 2.49634 2.49833 2.53840 2.54532 2.55964 2.57392 2.58114 2.59880 2.61771 2.62922 2.64993 2.66555 2.67846 2.71279 2.74449 2.75056 2.76291 2.77819 2.78425 2.79111 2.79996 2.81785 2.82722 2.83109 2.84219 2.84943 2.85134 2.86604 2.87052 2.87687 2.88763 2.89314 2.89790 2.90192 2.90289 2.92124 2.92815 2.94439 2.95001 2.95633 2.95727 2.96333 2.98599 2.99003 2.99859 3.00231 3.00999 3.02213 3.02896 3.03142 3.03913 3.04663 3.06089 3.06660 3.07535 3.10046 3.10596 3.11483 3.11965 3.12748 3.13545 3.13763 3.14828 3.15188 3.16016 3.16186 3.16535 3.17608 3.17869 3.18546 3.19564 3.20272 3.20613 3.21213 3.21728 3.22640 3.22922 3.24346 3.25847 3.26204 3.27090 3.27371 3.28031 3.28713 3.29254 3.30041 3.30560 3.30957 3.32138 3.33198 3.35026 3.35788 3.36551 3.37059 3.38903 3.39264 3.39806 3.40249 3.41514 3.42007 3.42731 3.43564 3.43902 3.44829 3.45222 3.45933 3.47862 3.48058 3.49083 3.49719 3.50091 3.50500 3.52027 3.53280 3.54252 3.55200 3.56807 3.56984 3.57596 3.58355 3.59103 3.60959 3.61900 3.63854 3.65961 3.66797 3.67140 3.68319 3.68855 3.70697 3.72667 3.73065 3.74198 3.74639 3.75462 3.75761 3.76801 3.78079 3.78725 3.81457 3.82261 3.83395 3.84690 3.84954 3.85585 3.85729 3.87894 3.91097 3.91818 3.93272 3.93828 3.94348 3.95522 3.96006 3.96567 3.97672 3.98638 4.01324 4.02591 4.03309 4.03808 4.05312 4.06045 4.07142 4.09177 4.10295 4.11518 4.13329 4.16375 4.18115 4.19005 4.20248 4.22188 4.22876 4.23955 4.24468 4.24897 4.27463 4.29748 4.30641 4.31330 4.32023 4.33184 4.33538 4.34122 4.35155 4.35685 4.35968 4.36552 4.37366 4.38671 4.39462 4.40216 4.41053 4.41326 4.42747 4.43551 4.43741 4.43812 4.44877 4.45591 4.46255 4.46862 4.48080 4.48642 4.49096 4.50340 4.50404 4.51173 4.51710 4.52218 4.52738 4.53532 4.54443 4.56417 4.57236 4.58615 4.59253 4.61398 4.62453 4.63483 4.64179 4.65762 4.66785 4.67845 4.68636 4.70811 4.71657 4.72159 4.73014 4.73244 4.75033 4.76000 4.76980 4.78553 4.79529 4.84293 4.85791 4.86943 4.87795 4.89071 4.90862 4.93747 4.94653 4.96056 4.99224 5.01307 5.03210 5.04199 5.05594 5.09509 5.11602 5.13079 5.14167 5.17425 5.20301 5.22755 5.23520 5.26820 5.28779 5.33163 5.37978 5.40122 5.43047 5.45535 5.51199 5.55488 5.58000 5.60299 5.65031 5.68200 5.71721 5.72648 5.73777 5.73967 5.74499 5.76911 5.77863 5.78953 5.80276 5.85202 5.85703 5.86832 5.90276 5.92741 5.98521 6.01245 6.02347 6.09086 6.16600 6.18914 6.22772 6.34087 6.39563 6.45778 6.46135 6.54233 6.62905 6.66067 6.67435 6.74408 6.74667 6.84646 6.86278 6.92082 7.11762 7.15264 7.17419 7.18763 7.19655 7.22050 7.22608 7.23704 7.25221 7.26406 7.27384 7.27456 7.28212 7.29407 7.30633 7.31985 7.32911 7.34436 7.35944 7.37289 7.38934 7.40593 7.41973 7.43404 7.45851 7.46356 7.47441 7.48996 7.51941 7.53174 7.54449 7.55172 7.57560 7.58495 7.61446 7.63562 7.64280 7.65551 7.71434 7.71590 7.73760 7.78796 7.82522 7.86192 7.86395 7.88944 7.91601 7.92935 7.93402 7.93611 7.95010 7.95810 7.96081 7.97752 7.99500 8.02295 8.03146 8.07169 8.09912 8.13910 8.15670 8.27055 8.28725 8.29800 8.34142 8.38965 8.44185 8.49689 8.65029 8.75497 8.81605 8.95654 9.39001 10.18613 10.44654 10.49486 10.54472 10.54836 10.58122 10.67141 10.70468 10.78327 10.90852 10.98313 11.08583 11.27915 11.48432 11.98455 12.00779 12.06016 12.29366 14.51520 14.56651 14.58799 14.89103 15.13712 19.33155 19.35280 19.38816 19.48065 19.73363 24.12278 24.19635 24.20336 24.24224 24.36453 24.46865 24.48349 24.98995 24.99287 24.99982 25.15107 25.40291 25.42565 25.81895 36.18389 36.20854 36.31809 50.32099 67.03121 141.94915 1-A. Mulliken charges: 1 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.042446 -0.578418 -0.876305 -0.210387 -0.747790 -0.927093 -0.618493 1.008955 0.137490 -0.892485 -0.802940 -0.872323 1.682217 -0.451483 -0.617705 -0.387707 -0.634844 0.400455 0.077769 0.502196 0.173112 0.180061 0.165448 0.187837 0.169011 0.213776 0.179996 0.161652 0.172187 0.172334 0.170797 0.175940 0.203481 0.330017 0.161526 0.169292 0.170789 0.170617 0.237886 0.200690 -0.00000 -2.2700 -1.6410 4.1987 5.0472 -146.9912 -141.4269 -114.1093 -3.2841 -1.4670 -5.3262 -12.8154 -7.2511 20.0665 -3.2841 -1.4670 -5.3262 -82.4764 -39.1619 14.4716 -8.1745 2.3203 -19.9740 35.5056 16.7878 14.5485 4.8948 -5441.9515 -2876.6035 -826.5365 -39.3415 -80.3092 -8.8603 -18.2630 -18.0175 -8.2737 -1286.6471 -905.9478 -536.1887 31.8379 9.2562 -11.3756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS14 PAULAPLA 2021-07-29T00:00:00.000 0 Single Point simeconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7728792 RMSD=6.390e-09 Dipole=-0.9223825,0.0826583,-1.7565683 Quadrupole=-10.5171401,-5.1433898,15.6605299,1.5816618,0.2409506,0.5691015 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1610758908 -0.1670714294 -0.1127324016 0 1.8828579317 -3.8652564252 1.0917379247 0 -0.7113490772 1.9223079199 0.8111012867 0 1.7956917375 2.0502290308 -0.7884039997 0 2.0248437422 2.7665195992 0.3504901453 0 3.9064936834 1.7003775174 -0.3001205172 0 -1.8275144514 0.8602719994 -1.0121279141 0 -0.4660817669 1.0943837996 -0.3369665662 0 0.4464748298 1.878737917 -1.3161661248 0 -2.7204997926 -2.0011791863 -0.1093328026 0 -4.741489615 0.0811487812 -1.1122345244 0 -3.4394425684 0.4037077674 1.6607762155 0 0.1979044365 -0.2290876382 0.0614567369 0 0.5556104845 -1.157404736 -0.925159504 0 0.4312966094 -0.5501236148 1.3993436251 0 1.1234778702 -2.382478098 -0.5892443678 0 0.9991232932 -1.7738910362 1.7580602863 0 2.9206987827 1.4116023392 -1.1438358952 0 1.329158934 -2.6616221781 0.7517315735 0 3.3030013294 2.5264870313 0.5954294522 0 -2.2575241595 1.8416964643 -1.2448852042 0 -1.6606516803 0.362596933 -1.9739267222 0 0.0097744908 2.8614393924 -1.4947877837 0 0.5402586069 1.3550953432 -2.2651452208 0 -3.566191974 -2.5859598086 0.2695677658 0 -1.8542406775 -2.210795605 0.523853901 0 -2.493433146 -2.3561173221 -1.1195186859 0 -5.5668812961 -0.5008003333 -0.6886426822 0 -4.6050783761 -0.238234133 -2.150980135 0 -5.0422123908 1.1340595535 -1.1217011132 0 -4.2826170339 -0.1400841721 2.101089852 0 -3.6671184613 1.473047765 1.707663486 0 -2.5573435251 0.2178206598 2.2797918171 0 0.1389861271 2.2830340236 1.1126619409 0 0.3806962793 -0.9365569606 -1.971158531 0 0.159208368 0.1499013742 2.1775092343 0 1.3972471656 -3.1078539051 -1.3452793203 0 1.1786443419 -2.0328909847 2.7942430101 0 2.9787711139 0.7704999933 -2.0086330031 0 3.8112999718 2.9641409239 1.4404044787