Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_E CONF9 water EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3533,-1.7539,2.3518;5.5265,.4266,-.2046;-1.7588,1.6714,1.3167;-2.5978,-.8387,-.0372;-3.537,-.4728,.8464;-4.3321,-2.0522,-.5269;-1.9023,2.0526,-1.1199;-1.2655,1.2648,.0568;-1.5735,3.533,-.902;-3.4227,1.9121,-1.2262;-1.2698,1.6046,-2.4358;-1.3109,-.2447,-.0471;-.2665,-1.0716,-.0659;1.1489,-.673,-.1133;-3.0924,-1.7777,-.8503;1.9959,-.9653,.9552;1.7113,-.0514,-1.2242;-4.5529,-1.2255,.5123;3.3397,-.6337,.9435;3.0515,.2954,-1.2658;3.8524,.0021,-.1755;-.2047,1.5315,.058;-1.9112,4.1248,-1.7545;-2.0594,3.9338,-.0124;-.4982,3.695,-.798;-3.7913,2.6081,-1.9823;-3.9341,2.1601,-.2955;-3.7438,.9195,-1.5424;-1.4348,.5447,-2.6423;-.1944,1.7888,-2.4479;-1.6976,2.1651,-3.2687;-.4552,-2.1397,-.0106;-2.6371,1.2835,1.4409;-2.5269,-2.2123,-1.6586;1.0923,.1487,-2.0867;-5.4897,-1.1779,1.044;3.971,-.8641,1.7903;3.4596,.7803,-2.1412; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508837/Gau-25432.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508837/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF9/opt-b #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 diniconazole_E CONF9 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7278 1.7274 1.4128 0.9681 1.3404 1.4174 1.337 1.3078 1.3102 1.3461 1.5527 1.532 1.5306 1.5272 1.5137 1.0939 1.0914 1.09 1.0923 1.0917 1.0905 1.0902 1.0924 1.0911 1.0912 1.3322 1.4712 1.086 1.3945 1.3917 1.078 1.3841 1.3849 1.0803 1.0782 1.3854 1.081 1.3843 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.4106 121.7658 109.4738 128.7497 102.6393 102.54 107.1242 114.4194 109.5304 108.1678 108.4887 108.9463 112.7451 109.7414 105.5125 116.2107 105.9491 105.8009 110.2702 112.0675 111.6002 107.4633 107.3736 107.8557 108.9618 112.6872 113.3464 106.7269 106.2722 108.4465 112.6375 111.6088 110.1563 108.0947 107.1461 106.9339 116.3935 116.8581 126.6167 125.9052 118.2619 115.8034 120.189 122.3809 117.3741 110.3056 123.0323 126.6537 119.2817 118.5081 122.2075 121.7969 119.2359 118.9552 115.04 121.5713 123.3881 118.4256 120.6137 120.9605 118.8905 120.1422 120.9659 119.0145 119.6957 121.2892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 77.2165 -54.0277 -167.596 179.1196 0.2125 -45.8447 130.2622 132.8341 -51.059 -0.3735 178.6299 -179.182 -0.1787 0.0106 179.7311 0.3504 -178.6081 -0.2261 -179.941 59.761 -172.3148 -55.1634 -60.1205 67.8038 -175.0448 177.2368 -54.839 62.3124 174.3006 -66.0351 55.0532 -61.8925 57.7717 178.86 56.1446 175.8089 -63.1029 171.8544 53.594 -70.0464 52.5577 -65.7027 170.6568 -65.1865 176.5531 52.9126 61.4436 -60.3687 -178.9966 178.061 56.2487 -62.3793 -64.3978 173.7899 55.162 65.2607 -110.4114 -64.1237 120.2042 178.6428 2.9707 178.3478 -3.7136 -5.9977 171.9409 115.4204 -67.3729 -62.5629 114.6439 -1.9262 178.6798 -179.27 1.3361 -178.7255 -0.0012 -1.4442 177.2801 -179.8155 0.0013 -0.4171 179.3998 0.6381 -179.7928 -178.0896 1.4794 179.8366 -0.4511 0.0204 179.7328 -179.9456 0.344 0.4891 -179.2214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1964.6389889117 38 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= 580 RedAO= T EigKep= 1.14D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.23D-07 NBFU= 577 Berny optimization. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00315 0.00390 0.00442 0.00661 0.00930 0.01307 0.01580 0.01883 0.01948 0.02201 0.02255 0.02267 0.02273 0.02288 0.02290 0.02292 0.02298 0.02550 0.02647 0.02701 0.02961 0.03849 0.04324 0.04731 0.04820 0.05253 0.05324 0.05404 0.05454 0.05617 0.05714 0.05753 0.06114 0.06489 0.07705 0.08934 0.14218 0.15395 0.15630 0.15898 0.15935 0.15977 0.15991 0.15994 0.16000 0.16002 0.16018 0.16026 0.16051 0.16104 0.16121 0.16280 0.16447 0.16922 0.19455 0.20703 0.22292 0.22722 0.23458 0.23888 0.24574 0.24806 0.25019 0.25638 0.26623 0.28144 0.28164 0.29229 0.29364 0.29587 0.30585 0.32380 0.32737 0.34163 0.34415 0.34507 0.34555 0.34627 0.34650 0.34672 0.34720 0.34830 0.34992 0.35096 0.35375 0.35863 0.35895 0.35942 0.36238 0.36295 0.39988 0.43013 0.43588 0.43972 0.46219 0.47085 0.47572 0.47968 0.48286 0.48713 0.50290 0.52795 0.53993 0.55582 0.61018 0.65029 0.65785 -2.27293564e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33277 3.32862 2.72728 1.83540 2.58379 2.70717 2.54432 2.49599 2.50615 2.57356 2.95678 2.91106 2.90967 2.90490 2.86621 2.05907 2.06698 2.06468 2.06847 2.06707 2.06395 2.06190 2.06682 2.06455 2.06694 2.52947 2.78287 2.05250 2.65294 2.64807 2.03707 2.62625 2.62689 2.04134 2.03867 2.62712 2.04368 2.62593 2.04481 1.88341 2.12606 1.90866 2.24732 1.79234 1.79777 1.86538 1.97970 1.91805 1.89419 1.90149 1.90335 1.95303 1.90503 1.82849 2.03758 1.86359 1.86152 1.92037 1.94305 1.93823 1.88536 1.88560 1.88940 1.89951 1.95255 1.96434 1.87703 1.87109 1.89561 1.95339 1.94416 1.91184 1.89324 1.88244 1.87613 2.02088 2.03344 2.22677 2.22049 2.04424 2.01787 2.10504 2.13712 2.04034 1.92405 2.14042 2.21864 2.09182 2.05214 2.13902 2.13000 2.07257 2.08040 2.00191 2.12454 2.15671 2.06187 2.10758 2.11373 2.07186 2.10344 2.10786 2.07379 2.08623 2.12316 1.39940 -0.88298 -2.87110 3.09851 0.00438 -0.89080 2.18678 2.19335 -1.01225 -0.00875 3.12076 -3.09862 0.03089 0.00132 3.13615 0.00888 -3.11995 -0.00640 -3.14108 1.11633 -2.95443 -0.87480 -0.97046 1.24196 -2.96160 -3.10601 -0.89359 1.18604 3.09203 -1.10151 1.00518 -1.05003 1.03961 -3.13688 1.02038 3.11002 -1.06647 2.98742 0.91579 -1.22429 0.91715 -1.15448 2.98863 -1.15209 3.05947 0.91939 1.04215 -1.08079 3.12910 3.08050 0.95757 -1.11573 -1.13802 3.02223 0.94894 1.16756 -1.90174 -1.06834 2.14555 3.13410 0.06481 3.11105 -0.06917 -0.10329 2.99967 2.23896 -0.94366 -0.86450 2.23607 -0.04401 3.11988 3.13640 0.01711 -3.11759 0.00168 -0.01559 3.10368 -3.12793 0.00801 -0.00816 3.12779 0.00533 3.13816 -3.11384 0.01898 -3.14063 -0.00303 0.00663 -3.13895 -3.14121 0.00440 0.00917 -3.12840 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00005 -0.00006 0.00004 0.00003 -0.00014 -0.00012 -0.00012 -0.00011 -0.00006 0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00015 0.00014 0.00016 0.00015 0.00013 0.00016 0.00015 0.00014 0.00016 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00008 0.00009 0.00008 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00013 0.00011 0.00015 0.00013 0.00013 0.00011 -0.00003 -0.00002 -0.00001 0.00000 -0.00017 -0.00015 -0.00018 -0.00016 0.00004 0.00006 0.00002 0.00004 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 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0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 -0.00006 -0.00000 0.00001 -0.00002 0.00006 0.00002 0.00006 0.00008 0.00004 0.00008 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00006 -0.00007 -0.00007 -0.00007 -0.00000 -0.00005 0.00001 -0.00004 -0.00003 -0.00006 0.00002 -0.00002 -0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00006 -0.00005 -0.00010 0.00002 0.00003 0.00003 0.00004 0.00004 0.00002 0.00008 0.00006 -0.00000 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00003 0.00002 -0.00000 -0.00005 0.00001 -0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00022 -0.00024 -0.00024 0.00007 0.00016 -0.00011 -0.00008 -0.00023 -0.00020 -0.00015 -0.00001 -0.00005 0.00009 -0.00012 -0.00004 0.00007 -0.00008 0.00004 -0.00005 0.00012 0.00014 0.00017 0.00009 0.00011 0.00014 0.00012 0.00014 0.00017 0.00004 0.00005 0.00003 0.00009 0.00010 0.00008 0.00005 0.00006 0.00004 0.00004 0.00005 0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00007 0.00005 0.00006 0.00009 0.00006 0.00008 0.00006 0.00004 0.00005 0.00012 0.00009 0.00008 0.00006 0.00007 0.00004 -0.00003 -0.00006 0.00000 -0.00003 -0.00019 -0.00021 -0.00016 -0.00017 0.00004 0.00005 0.00005 0.00006 -0.00007 -0.00007 -0.00008 -0.00009 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00003 0.00005 0.00004 -0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 3.33272 3.32860 2.72732 1.83540 2.58380 2.70717 2.54430 2.49598 2.50615 2.57354 2.95674 2.91106 2.90965 2.90488 2.86623 2.05905 2.06697 2.06468 2.06847 2.06707 2.06395 2.06190 2.06682 2.06455 2.06695 2.52948 2.78289 2.05250 2.65293 2.64806 2.03707 2.62627 2.62688 2.04134 2.03867 2.62711 2.04368 2.62593 2.04481 1.88339 2.12607 1.90862 2.24734 1.79236 1.79775 1.86540 1.97973 1.91804 1.89419 1.90149 1.90332 1.95305 1.90503 1.82844 2.03759 1.86359 1.86154 1.92040 1.94304 1.93823 1.88536 1.88559 1.88938 1.89951 1.95256 1.96437 1.87701 1.87107 1.89560 1.95342 1.94418 1.91182 1.89324 1.88243 1.87611 2.02090 2.03342 2.22679 2.22047 2.04423 2.01789 2.10504 2.13711 2.04035 1.92409 2.14041 2.21862 2.09182 2.05214 2.13902 2.12999 2.07259 2.08039 2.00192 2.12454 2.15671 2.06187 2.10757 2.11373 2.07186 2.10344 2.10785 2.07379 2.08623 2.12315 1.39919 -0.88322 -2.87134 3.09857 0.00454 -0.89091 2.18669 2.19313 -1.01245 -0.00890 3.12074 -3.09867 0.03098 0.00120 3.13611 0.00895 -3.12002 -0.00636 -3.14113 1.11645 -2.95430 -0.87463 -0.97038 1.24206 -2.96146 -3.10590 -0.89345 1.18621 3.09208 -1.10146 1.00521 -1.04994 1.03971 -3.13680 1.02043 3.11008 -1.06643 2.98746 0.91584 -1.22426 0.91715 -1.15447 2.98862 -1.15206 3.05950 0.91941 1.04222 -1.08074 3.12917 3.08059 0.95763 -1.11565 -1.13796 3.02227 0.94899 1.16767 -1.90165 -1.06826 2.14561 3.13416 0.06484 3.11102 -0.06924 -0.10329 2.99964 2.23877 -0.94387 -0.86466 2.23589 -0.04398 3.11992 3.13646 0.01717 -3.11766 0.00161 -0.01567 3.10359 -3.12793 0.00801 -0.00816 3.12777 0.00537 3.13819 -3.11379 0.01903 -3.14063 -0.00307 0.00664 -3.13898 -3.14123 0.00442 0.00916 -3.12838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000757 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.117554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7636 1.7614 1.4432 0.9713 1.3673 1.4326 1.3464 1.3208 1.3262 1.3619 1.5647 1.5405 1.5397 1.5372 1.5167 1.0896 1.0938 1.0926 1.0946 1.0938 1.0922 1.0911 1.0937 1.0925 1.0938 1.3385 1.4726 1.0861 1.4039 1.4013 1.078 1.3898 1.3901 1.0802 1.0788 1.3902 1.0815 1.3896 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 107.9115 121.814 109.3579 128.7617 102.6935 103.0047 106.8783 113.4282 109.8964 108.5291 108.9474 109.054 111.9001 109.1503 104.7647 116.7449 106.7757 106.6571 110.0293 111.3285 111.0522 108.0233 108.037 108.2547 108.834 111.8727 112.5481 107.5457 107.2056 108.6104 111.9212 111.3922 109.5402 108.4748 107.856 107.4944 115.788 116.5077 127.5848 127.2247 117.1265 115.6152 120.6097 122.4479 116.9031 110.2402 122.6368 127.1189 119.8525 117.5788 122.557 122.0398 118.7497 119.1983 114.7012 121.727 123.5706 118.1363 120.7553 121.1076 118.7086 120.5181 120.7714 118.8193 119.5323 121.648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 80.18 -50.5908 -164.5019 177.5314 0.2507 -51.0392 125.2931 125.67 -57.9977 -0.5015 178.8061 -177.5378 1.7698 0.0757 179.6881 0.509 -178.7598 -0.3664 -179.9708 63.961 -169.2766 -50.1224 -55.6035 71.1589 -169.6869 -177.9614 -51.199 67.9552 177.1605 -63.1119 57.5927 -60.1624 59.5652 -179.7302 58.4637 178.1912 -61.1041 171.1663 52.4707 -70.1468 52.549 -66.1466 171.2359 -66.0098 175.2946 52.6772 59.7105 -61.9244 179.2845 176.4996 54.8646 -63.9264 -65.2038 173.1612 54.3702 66.896 -108.9615 -61.2114 122.9311 179.5706 3.7131 178.2503 -3.9633 -5.9179 171.8685 128.2832 -54.0676 -49.532 128.1172 -2.5217 178.7559 179.7027 0.9804 -178.6247 0.0963 -0.8934 177.8276 -179.2174 0.4591 -0.4676 179.2089 0.3055 179.8031 -178.41 1.0876 -179.945 -0.1734 0.3798 -179.8487 -179.9781 0.252 0.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486834975 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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0.4234884 0.1497938 0.1239216 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 3.57067797e-01 9.86430391e-01 -1.60802371e+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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004862673 -0.007125114 0.013587996 0.015307540 0.003882921 -0.000302585 -0.003373694 0.006715839 0.014046400 0.009984940 0.000135295 -0.004990430 -0.003518676 0.011057431 0.014856663 -0.011643679 -0.009606030 -0.005104006 -0.000874980 0.001788369 -0.001970268 0.009474097 -0.003680437 -0.011156764 0.001451035 0.005356073 0.000602002 -0.005990764 -0.000457533 -0.000714709 0.002987130 -0.001940064 -0.005562950 0.004688994 0.001314810 -0.000247552 0.001257942 -0.002308865 -0.001295029 -0.003095907 -0.001237191 -0.000940638 0.009634337 -0.005835178 -0.012304590 0.003342510 0.003269022 -0.005884661 -0.001981115 0.001626547 -0.005371128 -0.015783941 -0.000267602 0.007301500 0.003418927 -0.001034991 0.004116408 0.000475166 0.001942100 -0.004489462 -0.007673801 -0.001922413 0.000398323 -0.001533777 -0.000094250 0.000565257 -0.001016165 0.000382179 -0.001656614 -0.000937406 -0.000333221 0.001784711 0.001881833 -0.000621853 0.000311840 0.000113094 0.001591285 -0.001324847 0.000513196 -0.000250353 0.002106106 0.000880881 -0.002134122 0.000658666 -0.000485612 -0.001393205 0.001098210 0.001052749 0.000238642 0.000990444 -0.001562884 0.001470106 -0.000748424 -0.000480844 -0.000344056 0.000357222 -0.002388524 -0.001552569 0.000612456 0.000870745 0.000712142 0.000194617 -0.000897777 0.000099100 0.000238435 -0.000596814 0.000138721 0.000395870 0.000345212 0.000015007 0.000457055 0.001018706 0.000403461 -0.000615521 0.015783941 0.004894326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.01352670212 -1742.01352900392 -0.000002301796 -1742.01352901660 -0.000000012678 -1742.01352902702 -0.000000010426 -1742.01352902847 -0.000000001453 -1742.01352902858 -0.000000000110 -1742.01352902858 0.000000000002 -1742.01352902856 0.000000000026 -1742.01352903 8 1.736277796655e+03 -7.982639136565e+03 2.561504152783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT257281.700S Mon Jul 5 22:59:42 2021 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 Cl Cl O N N N C 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 0.321866 0.365726 -0.295331 0.259052 -0.167764 -0.241346 0.740347 -0.549348 -0.589537 -0.730237 -0.634925 -0.799619 -0.592879 0.970043 0.009541 0.179977 -0.566795 -0.042034 -0.682646 -0.664877 0.653593 0.185851 0.156637 0.156942 0.149769 0.163313 0.171629 0.156126 0.158642 0.151313 0.161590 0.209595 0.288685 0.198706 0.182003 0.179725 0.200678 0.185987 -0.00000 -101.56613 -101.56485 -19.12818 -14.41630 -14.35517 -14.32184 -10.25552 -10.25270 -10.25023 -10.23794 -10.23444 -10.23260 -10.21337 -10.20246 -10.20101 -10.19615 -10.19499 -10.18486 -10.15132 -10.14913 -10.14888 -9.48080 -9.47941 -7.24530 -7.24393 -7.23575 -7.23525 -7.23433 -7.23390 -1.09824 -1.02930 -0.92621 -0.91899 -0.88505 -0.86832 -0.84115 -0.81835 -0.79941 -0.76169 -0.74696 -0.69223 -0.68204 -0.68062 -0.66167 -0.64085 -0.63216 -0.60804 -0.58712 -0.55533 -0.53693 -0.53590 -0.50479 -0.49561 -0.48697 -0.47893 -0.46534 -0.46105 -0.45030 -0.44701 -0.44206 -0.43389 -0.42937 -0.42070 -0.41224 -0.39148 -0.39059 -0.38276 -0.37456 -0.37323 -0.37085 -0.36256 -0.35961 -0.34885 -0.33574 -0.33162 -0.32799 -0.32574 -0.32327 -0.31310 -0.30386 -0.29454 -0.28587 -0.28109 -0.26949 -0.24832 -0.05803 -0.03736 -0.01756 -0.01079 -0.00244 0.00491 0.01225 0.01387 0.02210 0.02379 0.02409 0.03392 0.03583 0.04202 0.04543 0.04809 0.04924 0.05220 0.05836 0.06085 0.06744 0.07086 0.07380 0.07633 0.08038 0.08469 0.09027 0.09268 0.09571 0.09940 0.10096 0.10675 0.11185 0.11265 0.11717 0.11946 0.12146 0.12525 0.12744 0.13235 0.13368 0.13502 0.13985 0.14437 0.14799 0.14992 0.15378 0.15449 0.15964 0.16233 0.17135 0.17614 0.17631 0.17961 0.18201 0.18274 0.18730 0.18899 0.19106 0.19576 0.19861 0.20454 0.20636 0.20774 0.20870 0.21121 0.21280 0.21603 0.22268 0.22318 0.22387 0.22890 0.23129 0.23351 0.23459 0.23773 0.24225 0.24541 0.24632 0.24985 0.25181 0.25551 0.26096 0.26418 0.26701 0.26955 0.27225 0.27495 0.27780 0.28042 0.28290 0.28628 0.29205 0.29557 0.29902 0.30343 0.30694 0.31177 0.31560 0.31742 0.32007 0.32224 0.32386 0.33093 0.33415 0.34291 0.34681 0.35399 0.35683 0.36120 0.36985 0.37524 0.38109 0.38869 0.39571 0.40054 0.40415 0.41764 0.42301 0.42669 0.43393 0.44280 0.44307 0.45163 0.45706 0.46112 0.46816 0.47392 0.48072 0.48500 0.49192 0.49978 0.50684 0.51930 0.52557 0.53181 0.54090 0.55056 0.55795 0.56212 0.56959 0.57987 0.58349 0.58471 0.59239 0.59641 0.59955 0.60460 0.60761 0.61118 0.61381 0.62668 0.63094 0.63521 0.65408 0.65552 0.65694 0.66004 0.66485 0.66983 0.67689 0.68795 0.69110 0.69318 0.70009 0.70684 0.71141 0.71450 0.72126 0.72381 0.73036 0.73268 0.74120 0.74624 0.75049 0.75588 0.76164 0.77214 0.78627 0.78708 0.79420 0.80520 0.80759 0.81334 0.82450 0.83405 0.84205 0.84531 0.85394 0.85636 0.85816 0.85956 0.86522 0.87572 0.88234 0.89067 0.89327 0.90104 0.90639 0.90921 0.91600 0.92380 0.92584 0.93344 0.93467 0.94699 0.95326 0.96078 0.96389 0.97009 0.97152 0.98784 0.99949 1.00386 1.01299 1.01991 1.02985 1.03593 1.04473 1.06779 1.07580 1.08320 1.09307 1.10694 1.11065 1.12022 1.13333 1.14835 1.16112 1.16973 1.17551 1.18492 1.19097 1.20205 1.20910 1.22859 1.23624 1.24835 1.25270 1.26023 1.27622 1.29119 1.31362 1.31850 1.33043 1.33711 1.34664 1.35331 1.36955 1.38351 1.40884 1.42188 1.43588 1.46293 1.46902 1.48264 1.48900 1.50009 1.50264 1.51681 1.52406 1.52975 1.54829 1.55398 1.55640 1.56798 1.57616 1.57786 1.58681 1.59609 1.60519 1.60998 1.61295 1.61751 1.63055 1.64270 1.66417 1.66954 1.67079 1.68473 1.68685 1.69766 1.70379 1.70941 1.72255 1.72736 1.74718 1.75753 1.76042 1.77148 1.78294 1.78929 1.79101 1.80353 1.82739 1.83507 1.83689 1.84166 1.85090 1.85811 1.86333 1.87811 1.89042 1.89877 1.91052 1.91231 1.92271 1.93655 1.94153 1.95261 1.96712 1.98204 2.00595 2.00859 2.01546 2.02919 2.03368 2.03776 2.05718 2.06846 2.07940 2.08391 2.10885 2.12538 2.13085 2.14228 2.16087 2.17467 2.18358 2.20960 2.21496 2.23503 2.24738 2.25651 2.26383 2.27202 2.27612 2.29863 2.31403 2.33684 2.34419 2.35577 2.36721 2.36993 2.39678 2.41669 2.42772 2.43464 2.45375 2.46244 2.47101 2.47510 2.48481 2.50134 2.52020 2.52574 2.54410 2.54567 2.55288 2.55377 2.55982 2.56470 2.57836 2.58600 2.59872 2.60406 2.60778 2.61265 2.63939 2.65026 2.66316 2.66803 2.68697 2.68863 2.69872 2.71457 2.72556 2.74020 2.75260 2.75878 2.76574 2.77166 2.77840 2.78209 2.78768 2.80834 2.82218 2.82634 2.83141 2.84924 2.85111 2.85923 2.86270 2.87235 2.88764 2.90989 2.92247 2.94259 2.94799 2.96846 2.98875 3.01584 3.02244 3.04595 3.07416 3.08199 3.09649 3.11165 3.12211 3.12490 3.13999 3.15714 3.17693 3.18911 3.22344 3.23104 3.25106 3.27708 3.28949 3.30823 3.34440 3.35208 3.45918 3.48031 3.53778 3.55355 3.55754 3.60729 3.64096 3.67330 3.70008 3.73772 3.79019 3.79483 3.80324 3.81261 3.83407 3.84094 3.84687 3.86520 3.87047 3.91565 3.93023 3.93673 4.02180 4.05319 4.05946 4.13710 4.15461 4.19557 4.26268 4.30359 4.31598 4.43782 4.47471 4.67435 4.81396 4.82306 5.13415 5.18512 5.41137 5.42924 5.66317 9.76626 9.80327 23.49028 23.73190 23.81120 23.83681 23.87437 23.93287 23.93673 23.95736 23.99019 24.00566 24.01281 24.02068 24.06689 24.14892 24.23757 25.82484 25.87122 26.10974 26.25096 26.57398 26.70292 35.49766 35.53344 35.69148 49.96354 215.75686 215.80123 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 Cl Cl O N N N C 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 0.402853 0.380139 -0.311531 0.258008 -0.181741 -0.235704 0.733790 -0.451180 -0.612005 -0.716268 -0.625809 -0.955565 -0.707048 1.053719 -0.028617 0.235359 -0.798188 -0.036440 -0.512293 -0.620915 0.645551 0.184544 0.157195 0.157372 0.151494 0.163978 0.170218 0.152739 0.158933 0.151332 0.163993 0.212315 0.285068 0.205040 0.191538 0.187091 0.203418 0.187617 -0.00000 3.36467322e-01 1.04641926e+00 -1.60078941e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8552 2.6597 -4.0688 4.9357 -154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287 -7.0702 7.5941 -0.5239 -6.0894 -3.0556 -6.1287 -2.2363 18.7073 -14.6652 15.1745 10.3783 54.6643 18.7933 -2.2207 0.9745 19.1242 -8365.4746 -2666.5518 -847.4437 -158.5153 -243.0363 -24.5690 -65.6651 3.7104 -24.6925 -1797.2178 -1563.4470 -603.2371 -158.9951 -58.3157 -19.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.013529 6.214E-9 6.639E-6 -5.9205403,0.6832292,5.2373111,-4.1146249,-0.9990494,-5.1814223 C01 [X(C15H17Cl2N3O1)] 0.5175613 0.0279074 -1.871385 0.000009589 0.000011595 -0.000009324 -0.000005854 0.000001552 -0.000005811 0.000005713 0.000005197 0.000017086 0.000020312 -0.000015286 0.000007038 -0.000012483 0.000000665 -0.000011733 -0.000004166 -0.000001477 0.000013219 0.000000137 -0.000006973 0.000009962 0.000000220 0.000003038 -0.000020617 -0.000004020 0.000000342 -0.000008753 0.000008576 -0.000001734 -0.000002422 -0.000008216 -0.000005930 0.000008390 0.000002048 0.000002056 -0.000000496 0.000010638 -0.000006328 -0.000002876 0.000001808 0.000001461 0.000003985 -0.000008284 0.000020363 0.000006893 -0.000010503 -0.000012126 0.000008694 -0.000001680 0.000001369 -0.000003735 0.000006198 -0.000012529 0.000002913 0.000005742 0.000008389 -0.000007412 -0.000006653 0.000001438 -0.000004354 0.000014401 0.000003666 0.000002296 -0.000007280 0.000005221 0.000000892 -0.000001408 0.000000112 -0.000000475 -0.000000647 0.000000853 -0.000001143 -0.000002077 0.000001006 -0.000002914 -0.000003668 -0.000002404 -0.000000200 -0.000001883 -0.000000856 0.000000397 -0.000003812 -0.000002019 0.000001086 -0.000001556 -0.000001261 -0.000000005 -0.000002315 0.000000101 -0.000003248 -0.000003659 -0.000001383 -0.000000593 -0.000001223 0.000003436 0.000005320 -0.000002280 0.000003434 -0.000002410 -0.000000490 -0.000003657 0.000005411 0.000006355 -0.000005249 -0.000003460 0.000001309 -0.000001289 0.000005362 0.000002669 0.000003666 -0.000002994 -0.000001561 0.000001541 -0.000003968 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.483,-2.1692,2.2467;5.6465,.3458,-.1218;-1.7701,1.7601,1.277;-2.5744,-.8135,-.0276;-3.5211,-.4826,.9017;-4.346,-1.987,-.5676;-1.9505,2.0542,-1.1921;-1.2628,1.313,.002;-1.5716,3.5425,-1.0725;-3.4858,1.9377,-1.1824;-1.4142,1.5082,-2.5253;-1.2784,-.2032,-.0358;-.2277,-1.0316,.0011;1.198,-.6644,-.0338;-3.0919,-1.7049,-.8939;2.0867,-1.1559,.9355;1.7428,.1396,-1.0439;-4.5587,-1.2111,.5312;3.4437,-.8561,.9266;3.0954,.4581,-1.084;3.9291,-.0445,-.0924;-.2158,1.6147,-.0016;-1.9863,4.1035,-1.9149;-1.9625,3.9792,-.1504;-.4849,3.6735,-1.0802;-3.8954,2.605,-1.9462;-3.9104,2.237,-.2217;-3.8304,.9293,-1.4164;-1.6033,.4364,-2.6333;-.3401,1.6819,-2.6239;-1.9078,2.0212,-3.3557;-.4369,-2.0927,.1008;-2.6148,1.3083,1.4374;-2.5326,-2.0974,-1.7277;1.0921,.5046,-1.8251;-5.4917,-1.1861,1.0723;4.1,-1.2405,1.6954;3.4905,1.0786,-1.8775; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_E CONF9 water EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.483,-2.1692,2.2467;5.6465,.3458,-.1218;-1.7701,1.7601,1.277;-2.5744,-.8135,-.0276;-3.5211,-.4826,.9017;-4.346,-1.987,-.5676;-1.9505,2.0542,-1.1921;-1.2628,1.313,.002;-1.5716,3.5425,-1.0725;-3.4858,1.9377,-1.1824;-1.4142,1.5082,-2.5253;-1.2784,-.2032,-.0358;-.2277,-1.0316,.0011;1.198,-.6644,-.0338;-3.0919,-1.7049,-.8939;2.0867,-1.1559,.9355;1.7428,.1396,-1.0439;-4.5587,-1.2111,.5312;3.4437,-.8561,.9266;3.0954,.4581,-1.084;3.9291,-.0445,-.0924;-.2158,1.6147,-.0016;-1.9863,4.1035,-1.9149;-1.9625,3.9792,-.1504;-.4849,3.6735,-1.0802;-3.8954,2.605,-1.9462;-3.9104,2.237,-.2217;-3.8304,.9293,-1.4164;-1.6033,.4364,-2.6333;-.3401,1.6819,-2.6239;-1.9078,2.0212,-3.3557;-.4369,-2.0927,.1008;-2.6148,1.3083,1.4374;-2.5326,-2.0974,-1.7277;1.0921,.5046,-1.8251;-5.4917,-1.1861,1.0723;4.1,-1.2405,1.6954;3.4905,1.0786,-1.8775; Optimization diniconazole_E CONF9 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7636 1.7614 1.4432 0.9713 1.3673 1.4326 1.3464 1.3208 1.3262 1.3619 1.5647 1.5405 1.5397 1.5372 1.5167 1.0896 1.0938 1.0926 1.0946 1.0938 1.0922 1.0911 1.0937 1.0925 1.0938 1.3385 1.4726 1.0861 1.4039 1.4013 1.078 1.3898 1.3901 1.0802 1.0788 1.3902 1.0815 1.3896 1.0821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 107.9115 121.814 109.3579 128.7617 102.6935 103.0047 106.8783 113.4282 109.8964 108.5291 108.9474 109.054 111.9001 109.1503 104.7647 116.7449 106.7757 106.6571 110.0293 111.3285 111.0522 108.0233 108.037 108.2547 108.834 111.8727 112.5481 107.5457 107.2056 108.6104 111.9212 111.3922 109.5402 108.4748 107.856 107.4944 115.788 116.5077 127.5848 127.2247 117.1265 115.6152 120.6097 122.4479 116.9031 110.2402 122.6368 127.1189 119.8525 117.5788 122.557 122.0398 118.7497 119.1983 114.7012 121.727 123.5706 118.1363 120.7553 121.1076 118.7086 120.5181 120.7714 118.8193 119.5323 121.648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 80.18 -50.5908 -164.5019 177.5314 0.2507 -51.0392 125.2931 125.67 -57.9977 -0.5015 178.8061 -177.5378 1.7698 0.0757 179.6881 0.509 -178.7598 -0.3664 -179.9708 63.961 -169.2766 -50.1224 -55.6035 71.1589 -169.6869 -177.9614 -51.199 67.9552 177.1605 -63.1119 57.5927 -60.1624 59.5652 -179.7302 58.4637 178.1912 -61.1041 171.1663 52.4707 -70.1468 52.549 -66.1466 171.2359 -66.0098 175.2946 52.6772 59.7105 -61.9244 179.2845 176.4996 54.8646 -63.9264 -65.2038 173.1612 54.3702 66.896 -108.9615 -61.2114 122.9311 179.5706 3.7131 178.2503 -3.9633 -5.9179 171.8685 128.2832 -54.0676 -49.532 128.1172 -2.5217 178.7559 179.7027 0.9804 -178.6247 0.0963 -0.8934 177.8276 -179.2174 0.4591 -0.4676 179.2089 0.3055 179.8031 -178.41 1.0876 -179.945 -0.1734 0.3798 -179.8487 -179.9781 0.252 0.5256 -179.2443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00378 0.00428 0.00435 0.00594 0.00689 0.00746 0.01120 0.01489 0.01675 0.01707 0.01746 0.02144 0.02231 0.02474 0.02481 0.02664 0.02789 0.02914 0.03051 0.03232 0.03684 0.03828 0.04442 0.04497 0.04518 0.04528 0.04632 0.04682 0.04704 0.04880 0.05365 0.05848 0.06363 0.07201 0.07603 0.08262 0.11119 0.11301 0.11761 0.11806 0.11843 0.11940 0.12272 0.12327 0.12710 0.13222 0.14226 0.14255 0.14393 0.14760 0.15125 0.15340 0.15387 0.15748 0.16992 0.17240 0.17989 0.18217 0.18503 0.18879 0.19620 0.20159 0.22423 0.22525 0.22728 0.24837 0.25184 0.25339 0.25717 0.27168 0.27543 0.28307 0.30371 0.31789 0.32270 0.32830 0.33008 0.33082 0.33148 0.33239 0.33348 0.33439 0.33630 0.34058 0.34129 0.34244 0.35295 0.35481 0.36024 0.36286 0.36448 0.37213 0.37612 0.38306 0.40423 0.41458 0.43030 0.43343 0.45864 0.46154 0.46567 0.48643 0.49140 0.50332 0.51849 0.56217 0.65481 Angle between quadratic step and forces= 69.13 degrees. 1 2 0.00020030 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33277 3.32862 2.72728 1.83540 2.58379 2.70717 2.54432 2.49599 2.50615 2.57356 2.95678 2.91106 2.90967 2.90490 2.86621 2.05907 2.06698 2.06468 2.06847 2.06707 2.06395 2.06190 2.06682 2.06455 2.06694 2.52947 2.78287 2.05250 2.65294 2.64807 2.03707 2.62625 2.62689 2.04134 2.03867 2.62712 2.04368 2.62593 2.04481 1.88341 2.12606 1.90866 2.24732 1.79234 1.79777 1.86538 1.97970 1.91805 1.89419 1.90149 1.90335 1.95303 1.90503 1.82849 2.03758 1.86359 1.86152 1.92037 1.94305 1.93823 1.88536 1.88560 1.88940 1.89951 1.95255 1.96434 1.87703 1.87109 1.89561 1.95339 1.94416 1.91184 1.89324 1.88244 1.87613 2.02088 2.03344 2.22677 2.22049 2.04424 2.01787 2.10504 2.13712 2.04034 1.92405 2.14042 2.21864 2.09182 2.05214 2.13902 2.13000 2.07257 2.08040 2.00191 2.12454 2.15671 2.06187 2.10758 2.11373 2.07186 2.10344 2.10786 2.07379 2.08623 2.12316 1.39940 -0.88298 -2.87110 3.09851 0.00438 -0.89080 2.18678 2.19335 -1.01225 -0.00875 3.12076 -3.09862 0.03089 0.00132 3.13615 0.00888 -3.11995 -0.00640 -3.14108 1.11633 -2.95443 -0.87480 -0.97046 1.24196 -2.96160 -3.10601 -0.89359 1.18604 3.09203 -1.10151 1.00518 -1.05003 1.03961 -3.13688 1.02038 3.11002 -1.06647 2.98742 0.91579 -1.22429 0.91715 -1.15448 2.98863 -1.15209 3.05947 0.91939 1.04215 -1.08079 3.12910 3.08050 0.95757 -1.11573 -1.13802 3.02223 0.94894 1.16756 -1.90174 -1.06834 2.14555 3.13410 0.06481 3.11105 -0.06917 -0.10329 2.99967 2.23896 -0.94366 -0.86450 2.23607 -0.04401 3.11988 3.13640 0.01711 -3.11759 0.00168 -0.01559 3.10368 -3.12793 0.00801 -0.00816 3.12779 0.00533 3.13816 -3.11384 0.01898 -3.14063 -0.00303 0.00663 -3.13895 -3.14121 0.00440 0.00917 -3.12840 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 -0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00048 -0.00052 -0.00050 -0.00003 0.00014 -0.00002 -0.00004 -0.00023 -0.00025 -0.00014 0.00000 0.00004 0.00018 -0.00010 -0.00005 0.00007 -0.00008 0.00002 -0.00003 0.00004 0.00006 0.00010 -0.00000 0.00002 0.00006 0.00003 0.00005 0.00009 0.00002 0.00003 0.00001 0.00010 0.00011 0.00009 0.00005 0.00006 0.00004 0.00007 0.00008 0.00005 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00002 0.00006 0.00004 0.00006 0.00007 0.00005 0.00007 0.00004 0.00001 0.00003 0.00015 0.00017 0.00009 0.00012 0.00007 0.00010 -0.00007 -0.00011 -0.00010 -0.00014 -0.00013 -0.00016 -0.00009 -0.00012 0.00001 0.00004 0.00005 0.00007 -0.00006 -0.00011 -0.00009 -0.00014 0.00002 0.00002 -0.00001 0.00000 0.00005 0.00004 0.00009 0.00008 -0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00003 3.33270 3.32858 2.72734 1.83540 2.58381 2.70719 2.54431 2.49598 2.50615 2.57354 2.95672 2.91107 2.90966 2.90489 2.86623 2.05906 2.06697 2.06468 2.06847 2.06708 2.06396 2.06190 2.06682 2.06455 2.06695 2.52949 2.78287 2.05250 2.65294 2.64807 2.03707 2.62628 2.62688 2.04134 2.03867 2.62711 2.04368 2.62594 2.04481 1.88339 2.12611 1.90862 2.24729 1.79235 1.79776 1.86541 1.97976 1.91802 1.89418 1.90148 1.90332 1.95307 1.90500 1.82843 2.03761 1.86358 1.86154 1.92040 1.94305 1.93823 1.88536 1.88559 1.88938 1.89951 1.95257 1.96437 1.87700 1.87107 1.89560 1.95341 1.94417 1.91182 1.89324 1.88244 1.87612 2.02089 2.03341 2.22680 2.22049 2.04421 2.01790 2.10506 2.13709 2.04035 1.92409 2.14041 2.21862 2.09184 2.05214 2.13900 2.13000 2.07260 2.08038 2.00192 2.12453 2.15671 2.06189 2.10756 2.11372 2.07187 2.10343 2.10785 2.07380 2.08624 2.12313 1.39893 -0.88350 -2.87160 3.09848 0.00452 -0.89082 2.18673 2.19313 -1.01250 -0.00889 3.12076 -3.09858 0.03107 0.00122 3.13610 0.00896 -3.12002 -0.00637 -3.14112 1.11637 -2.95437 -0.87470 -0.97047 1.24198 -2.96154 -3.10598 -0.89354 1.18613 3.09206 -1.10148 1.00519 -1.04993 1.03972 -3.13679 1.02044 3.11009 -1.06643 2.98748 0.91587 -1.22424 0.91715 -1.15446 2.98862 -1.15205 3.05952 0.91941 1.04221 -1.08075 3.12916 3.08057 0.95762 -1.11566 -1.13798 3.02225 0.94897 1.16770 -1.90156 -1.06825 2.14567 3.13417 0.06490 3.11098 -0.06929 -0.10339 2.99953 2.23884 -0.94382 -0.86459 2.23594 -0.04400 3.11992 3.13645 0.01718 -3.11765 0.00158 -0.01568 3.10354 -3.12792 0.00804 -0.00817 3.12779 0.00538 3.13819 -3.11375 0.01907 -3.14063 -0.00307 0.00662 -3.13900 -3.14123 0.00442 0.00917 -3.12837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001012 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.302939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7636 1.7614 1.4432 0.9713 1.3673 1.4326 1.3464 1.3208 1.3262 1.3619 1.5647 1.5405 1.5397 1.5372 1.5167 1.0896 1.0938 1.0926 1.0946 1.0938 1.0922 1.0911 1.0937 1.0925 1.0938 1.3385 1.4726 1.0861 1.4039 1.4013 1.078 1.3898 1.3901 1.0802 1.0788 1.3902 1.0815 1.3896 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 107.9115 121.814 109.3579 128.7617 102.6935 103.0047 106.8783 113.4282 109.8964 108.5291 108.9474 109.054 111.9001 109.1503 104.7647 116.7449 106.7757 106.6571 110.0293 111.3285 111.0522 108.0233 108.037 108.2547 108.834 111.8727 112.5481 107.5457 107.2056 108.6104 111.9212 111.3922 109.5402 108.4748 107.856 107.4944 115.788 116.5077 127.5848 127.2247 117.1265 115.6152 120.6097 122.4479 116.9031 110.2402 122.6368 127.1189 119.8525 117.5788 122.557 122.0398 118.7497 119.1983 114.7012 121.727 123.5706 118.1363 120.7553 121.1076 118.7086 120.5181 120.7714 118.8193 119.5323 121.648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 80.18 -50.5908 -164.5019 177.5314 0.2507 -51.0392 125.2931 125.67 -57.9977 -0.5015 178.8061 -177.5378 1.7698 0.0757 179.6881 0.509 -178.7598 -0.3664 -179.9708 63.961 -169.2766 -50.1224 -55.6035 71.1589 -169.6869 -177.9614 -51.199 67.9552 177.1605 -63.1119 57.5927 -60.1624 59.5652 -179.7302 58.4637 178.1912 -61.1041 171.1663 52.4707 -70.1468 52.549 -66.1466 171.2359 -66.0098 175.2946 52.6772 59.7105 -61.9244 179.2845 176.4996 54.8646 -63.9264 -65.2038 173.1612 54.3702 66.896 -108.9615 -61.2114 122.9311 179.5706 3.7131 178.2503 -3.9633 -5.9179 171.8685 128.2832 -54.0676 -49.532 128.1172 -2.5217 178.7559 179.7027 0.9804 -178.6247 0.0963 -0.8934 177.8276 -179.2174 0.4591 -0.4676 179.2089 0.3055 179.8031 -178.41 1.0876 -179.945 -0.1734 0.3798 -179.8487 -179.9781 0.252 0.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1942.8845253237 38 38 38 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 -0.0486171940 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.410189 0.000000 5.192491 7.678664 0.000000 4.844854 8.302771 2.995381 0.000000 5.449289 9.261691 2.869917 1.367284 0.000000 6.475324 10.270817 4.906962 2.192496 2.258899 0.000000 6.438243 7.859867 2.493101 3.157391 3.645027 4.739145 0.000000 4.970274 6.977719 1.443214 2.498657 3.022195 4.551957 1.564659 0.000000 7.278174 7.951340 2.955786 4.590492 4.888712 6.207054 1.540464 2.494153 0.000000 7.301641 9.330417 3.003953 3.119861 3.194161 4.064658 1.539732 2.595128 2.500264 0.000000 6.684999 7.548598 3.827206 3.602098 4.488527 4.964302 1.537206 2.539339 2.504758 2.505824 0.000000 4.086551 6.947120 2.412366 1.432573 2.446810 3.588156 2.623847 1.516731 3.897602 3.281899 3.024105 0.000000 3.043535 6.034737 3.435204 2.357038 3.458266 4.265735 3.730150 2.562955 4.886910 4.564316 3.773782 1.338538 0.000000 2.747019 4.562576 4.050373 3.775379 4.814407 5.724509 4.318021 3.157020 5.142771 5.479792 4.213294 2.518973 1.472633 0.000000 5.568469 9.008899 4.297199 1.346395 2.214191 1.326195 3.939851 3.640852 5.466134 3.675217 3.974951 2.506040 3.075371 4.497289 0.000000 1.763627 4.005662 4.847093 4.771873 5.648211 6.658015 5.579457 4.264511 6.284198 6.716294 5.597454 3.629718 2.498980 1.403876 5.519567 0.000000 4.028172 4.016365 4.511412 4.536511 5.646402 6.467052 4.162685 3.391808 4.750404 5.530873 3.746284 3.203367 2.519256 1.401297 5.176783 2.390563 0.000000 6.353110 10.343870 4.142522 2.099449 1.320820 1.361870 4.520509 4.184995 5.838817 3.742075 5.159946 3.478182 4.367027 5.810127 2.103887 6.657879 6.634345 0.000000 2.703936 2.719588 5.843802 6.093428 6.974863 8.011893 6.485021 5.264081 6.964023 7.763408 6.411326 4.863163 3.790292 2.449928 6.837275 1.389754 2.786994 8.019977 0.000000 4.538247 2.728831 5.562529 5.905859 6.971780 7.849729 5.293357 4.572043 5.594185 6.746127 4.849392 4.545942 3.799870 2.441877 6.557160 2.775021 1.390089 7.998708 2.427110 0.000000 3.996149 1.761427 6.132868 6.549137 7.529010 8.513268 6.339013 5.367237 6.639686 7.752252 6.072981 5.210199 4.273385 2.801159 7.259014 2.384598 2.391449 8.590232 1.390212 1.389580 0.000000 4.717942 5.999233 2.017833 3.385299 4.017453 5.509195 2.149315 1.089613 2.588732 3.491604 2.795841 2.105985 2.646414 2.682220 4.481973 3.722405 2.664323 5.208656 4.512012 3.670585 4.465581 0.000000 8.288704 8.694545 3.965733 5.299562 5.596566 6.669166 2.173389 3.461976 1.093797 2.734158 2.726798 4.751881 5.756212 6.034223 6.000227 7.237167 5.511613 6.391132 7.883977 6.308992 7.451172 3.604130 0.000000 7.444504 8.432010 2.645577 4.833201 4.841872 6.438213 2.188854 2.760724 1.092580 2.748261 3.470811 4.239540 5.304833 5.618311 5.842724 6.629099 5.410203 5.843326 7.332576 6.233135 7.134737 2.943439 1.769077 0.000000 7.005579 7.041739 3.296811 5.060364 5.515368 6.871070 2.186908 2.710749 1.094589 3.468184 2.764144 4.092575 4.834637 4.769132 5.979813 5.830936 4.177641 6.561381 6.322842 4.812239 5.855166 2.339716 1.770857 1.772310 0.000000 8.324688 9.973912 3.952211 4.136734 4.217129 4.815641 2.157477 3.520705 2.653672 1.093847 2.773862 4.287722 5.519903 6.347364 4.508723 7.631139 6.219452 4.597943 8.607789 7.363627 8.466329 4.278021 2.427114 2.974775 3.677318 0.000000 7.388969 9.742755 2.656073 3.335946 2.968133 4.260488 2.194692 2.813182 2.810379 1.092196 3.474036 3.594026 4.929168 5.877911 4.081763 6.986917 6.085611 3.588453 8.060335 7.279388 8.165806 3.753146 3.170677 2.614333 3.812416 1.763438 0.000000 7.158943 9.582634 3.491346 2.558038 2.731794 3.080736 2.202212 2.958307 3.471208 1.091112 2.720767 3.114689 4.339804 5.453080 2.785192 6.700096 5.641173 2.984156 7.847874 6.949691 7.931613 3.941667 3.704723 3.793923 4.340026 1.758724 1.773143 0.000000 6.334674 7.672996 4.131569 3.048730 4.125359 4.202604 2.194209 2.797999 3.476345 2.811153 1.093716 2.694728 3.314694 3.977000 3.134704 5.374737 3.716287 4.632773 6.309953 4.947549 6.106946 3.199895 3.756391 4.341085 3.760550 3.229301 3.792194 2.585219 0.000000 6.471283 6.624563 4.155439 4.237933 5.218603 5.808280 2.186714 2.807598 2.717577 3.469633 1.092511 3.336524 3.777108 3.818358 4.694218 5.158714 3.035425 6.010066 5.776238 3.958754 5.255026 2.626102 3.012750 3.745355 2.523974 3.735099 4.338877 3.769121 1.774004 0.000000 7.774563 8.386441 4.642109 4.422241 5.195893 5.457424 2.164274 3.491676 2.764175 2.687037 1.093779 4.045503 4.838458 5.281472 4.620195 6.668208 4.712972 5.708180 7.433430 5.712798 6.999005 3.778675 2.533420 3.756458 3.151677 2.505552 3.725482 2.940966 1.768103 1.763059 0.000000 2.880328 6.557733 4.243206 2.494361 3.570226 3.967207 4.599960 3.505832 5.866923 5.214118 4.562775 2.072957 1.086137 2.175163 2.861599 2.818309 3.323432 4.236906 4.155760 4.515241 4.826456 3.715495 6.697613 6.265722 5.886160 6.182278 5.560257 4.790643 3.902877 4.656378 5.570987 0.000000 5.435064 8.462032 0.971254 2.578801 2.077440 4.228045 2.812842 1.971902 3.518452 2.831641 4.145420 2.498197 3.638258 4.537991 3.839565 5.331829 5.148942 3.308717 6.453712 6.299686 6.855123 2.814207 4.409813 3.174937 4.058137 3.843231 2.300840 3.125020 4.284121 4.669887 4.897156 4.254044 0.000000 5.650249 8.685919 4.948674 2.130796 3.240159 2.155521 4.226240 4.029233 5.758586 4.181869 3.858415 2.832582 3.071979 4.340539 1.077973 5.414493 4.873494 3.161198 6.655990 6.214377 6.974374 4.703913 6.227742 6.303789 6.157546 4.900772 4.790992 3.307825 2.846696 4.460196 4.472506 2.781266 4.650109 0.000000 4.886874 4.865010 4.403558 4.290932 5.449070 6.112479 3.472640 3.088256 4.109867 4.839838 2.789151 3.053204 2.727061 2.141655 4.822351 3.371585 1.080230 6.358288 3.866953 2.136427 3.369294 2.503646 4.736784 4.920183 3.617180 5.413084 5.531544 4.957660 2.814822 2.018790 3.693584 3.576818 5.003121 4.463022 0.000000 7.140793 11.306228 4.751013 3.139896 2.099300 2.154847 5.307282 5.027376 6.505921 4.343486 6.068600 4.466058 5.374107 6.800533 3.145488 7.579642 7.653347 1.078815 8.942614 9.004983 9.560873 6.069006 7.013672 6.374218 7.301810 5.102229 3.986564 3.664506 5.610976 6.958878 6.537438 5.226483 3.825185 4.174498 7.389179 0.000000 2.831175 2.865342 6.605789 6.906474 7.699778 8.775737 7.470017 6.176381 7.918734 8.713616 7.468393 5.744592 4.652250 3.426901 7.657920 2.153635 3.868450 8.736668 1.081467 3.408722 2.157727 5.445959 8.867737 8.210145 7.271382 9.590399 8.940698 8.791051 7.353737 6.849222 8.499811 4.883945 7.186914 7.512899 4.948414 9.612062 0.000000 5.620257 2.875342 6.171580 6.617041 7.702208 8.516086 5.570040 5.116719 5.687165 7.063226 4.965921 5.270389 4.669773 3.419474 7.214072 3.857048 2.151947 8.708262 3.407100 1.082066 2.154145 4.188419 6.256740 6.413361 4.813846 7.542228 7.671845 7.336872 5.189451 3.949007 5.675862 5.421794 6.950936 6.810792 2.466634 9.721582 4.302940 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9082,-2.8692,.753;5.6233,.9662,-.1178;-1.7174,.5936,2.1042;-2.4373,-1.0143,-.3183;-3.3159,-1.3204,.6836;-4.1548,-1.9374,-1.3209;-2.1504,2.0934,.1603;-1.2983,.9284,.7644;-1.8791,3.3401,1.0237;-3.6643,1.8126,.1684;-1.7003,2.3774,-1.2818;-1.1993,-.3422,-.058;-.0884,-.944,-.5001;1.2948,-.4498,-.3944;-2.9626,-1.3854,-1.5012;2.3059,-1.2639,.1403;1.6785,.8159,-.8574;-4.3236,-1.8682,.0288;3.6286,-.8483,.2357;2.9924,1.2629,-.7788;3.9518,.4216,-.2286;-.283,1.3072,.8775;-2.4132,4.2025,.6146;-2.2148,3.1915,2.0527;-.8114,3.5804,1.0427;-4.1942,2.7255,-.1184;-4.0192,1.5236,1.16;-3.9496,1.0366,-.5435;-1.8146,1.5006,-1.9254;-.6569,2.6995,-1.3175;-2.3079,3.1838,-1.7026;-.2041,-1.921,-.9603;-2.5056,.0299,2.0386;-2.4549,-1.2253,-2.4386;.9311,1.4531,-1.3072;-5.201,-2.2329,.5397;4.3819,-1.4949,.6645;3.262,2.244,-1.147; 0.4234884 0.1497938 0.1239216 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01352902853 -1742.01352903 1 1.736277797214e+03 -7.982639133120e+03 2.561504148779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.17D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 3.72D+01 1.05D+00. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 4.06D-01 6.59D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.95D-03 4.20D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 9.12D-06 2.85D-04. 107 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 2.07D-08 1.34D-05. 48 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.30D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 4.45D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.357 31.623 312.960 2.661 -16.694 262.715 420.065 31.890 329.997 3.927 -20.996 283.674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120133.500S Tue Jul 6 01:05:10 2021 -101.56613 -101.56485 -19.12818 -14.41630 -14.35517 -14.32184 -10.25552 -10.25270 -10.25023 -10.23794 -10.23444 -10.23260 -10.21337 -10.20246 -10.20101 -10.19615 -10.19499 -10.18486 -10.15132 -10.14913 -10.14888 -9.48080 -9.47941 -7.24530 -7.24393 -7.23575 -7.23525 -7.23433 -7.23390 -1.09824 -1.02930 -0.92621 -0.91899 -0.88505 -0.86832 -0.84115 -0.81835 -0.79941 -0.76169 -0.74696 -0.69223 -0.68204 -0.68062 -0.66167 -0.64085 -0.63216 -0.60804 -0.58712 -0.55533 -0.53693 -0.53590 -0.50479 -0.49561 -0.48697 -0.47893 -0.46534 -0.46105 -0.45030 -0.44701 -0.44206 -0.43389 -0.42937 -0.42070 -0.41224 -0.39148 -0.39059 -0.38276 -0.37456 -0.37323 -0.37085 -0.36256 -0.35961 -0.34885 -0.33574 -0.33162 -0.32799 -0.32574 -0.32327 -0.31310 -0.30386 -0.29454 -0.28587 -0.28109 -0.26949 -0.24832 -0.05803 -0.03736 -0.01756 -0.01079 -0.00244 0.00491 0.01225 0.01387 0.02210 0.02379 0.02409 0.03392 0.03583 0.04202 0.04543 0.04809 0.04924 0.05220 0.05836 0.06085 0.06744 0.07086 0.07380 0.07633 0.08038 0.08469 0.09027 0.09268 0.09571 0.09940 0.10096 0.10675 0.11185 0.11265 0.11717 0.11946 0.12146 0.12525 0.12744 0.13235 0.13368 0.13502 0.13985 0.14437 0.14799 0.14992 0.15378 0.15449 0.15964 0.16233 0.17135 0.17614 0.17631 0.17961 0.18201 0.18274 0.18730 0.18899 0.19106 0.19576 0.19861 0.20454 0.20636 0.20774 0.20870 0.21121 0.21280 0.21603 0.22268 0.22318 0.22387 0.22890 0.23129 0.23351 0.23459 0.23773 0.24225 0.24541 0.24632 0.24985 0.25181 0.25551 0.26096 0.26418 0.26701 0.26955 0.27225 0.27495 0.27780 0.28042 0.28290 0.28628 0.29205 0.29557 0.29902 0.30343 0.30694 0.31177 0.31560 0.31742 0.32007 0.32224 0.32386 0.33093 0.33415 0.34291 0.34681 0.35399 0.35683 0.36120 0.36985 0.37524 0.38109 0.38869 0.39571 0.40054 0.40415 0.41764 0.42301 0.42669 0.43393 0.44280 0.44307 0.45163 0.45706 0.46112 0.46816 0.47392 0.48072 0.48500 0.49192 0.49978 0.50684 0.51930 0.52557 0.53181 0.54090 0.55056 0.55795 0.56212 0.56959 0.57987 0.58349 0.58471 0.59239 0.59641 0.59955 0.60460 0.60761 0.61118 0.61381 0.62668 0.63094 0.63521 0.65408 0.65552 0.65694 0.66004 0.66485 0.66983 0.67689 0.68795 0.69110 0.69318 0.70009 0.70684 0.71141 0.71450 0.72126 0.72381 0.73036 0.73268 0.74120 0.74624 0.75049 0.75588 0.76164 0.77214 0.78627 0.78708 0.79420 0.80520 0.80759 0.81334 0.82450 0.83405 0.84205 0.84531 0.85394 0.85636 0.85816 0.85956 0.86522 0.87572 0.88234 0.89067 0.89327 0.90104 0.90639 0.90921 0.91600 0.92380 0.92584 0.93344 0.93467 0.94699 0.95326 0.96078 0.96389 0.97009 0.97152 0.98784 0.99949 1.00386 1.01299 1.01991 1.02985 1.03593 1.04473 1.06779 1.07580 1.08320 1.09307 1.10694 1.11065 1.12022 1.13333 1.14835 1.16112 1.16973 1.17551 1.18492 1.19097 1.20205 1.20910 1.22859 1.23624 1.24835 1.25270 1.26023 1.27622 1.29119 1.31362 1.31850 1.33043 1.33711 1.34664 1.35331 1.36955 1.38351 1.40884 1.42188 1.43588 1.46293 1.46902 1.48264 1.48900 1.50009 1.50264 1.51681 1.52406 1.52975 1.54829 1.55398 1.55640 1.56798 1.57616 1.57786 1.58681 1.59609 1.60519 1.60998 1.61295 1.61751 1.63055 1.64270 1.66417 1.66954 1.67079 1.68473 1.68685 1.69766 1.70379 1.70941 1.72255 1.72736 1.74718 1.75753 1.76042 1.77148 1.78294 1.78929 1.79101 1.80353 1.82739 1.83507 1.83689 1.84166 1.85090 1.85811 1.86333 1.87811 1.89042 1.89877 1.91052 1.91231 1.92271 1.93655 1.94153 1.95261 1.96712 1.98204 2.00595 2.00859 2.01546 2.02919 2.03368 2.03776 2.05718 2.06846 2.07940 2.08391 2.10885 2.12538 2.13085 2.14228 2.16087 2.17467 2.18358 2.20960 2.21496 2.23503 2.24738 2.25651 2.26383 2.27202 2.27612 2.29863 2.31403 2.33684 2.34419 2.35577 2.36721 2.36993 2.39678 2.41669 2.42772 2.43464 2.45375 2.46244 2.47101 2.47510 2.48481 2.50134 2.52020 2.52574 2.54410 2.54567 2.55288 2.55377 2.55982 2.56470 2.57836 2.58600 2.59872 2.60406 2.60778 2.61265 2.63939 2.65026 2.66316 2.66803 2.68697 2.68863 2.69872 2.71457 2.72556 2.74020 2.75260 2.75878 2.76574 2.77166 2.77840 2.78209 2.78768 2.80834 2.82218 2.82634 2.83141 2.84924 2.85111 2.85923 2.86270 2.87235 2.88764 2.90989 2.92247 2.94259 2.94799 2.96846 2.98875 3.01584 3.02244 3.04595 3.07416 3.08199 3.09649 3.11165 3.12211 3.12490 3.13999 3.15714 3.17693 3.18911 3.22344 3.23104 3.25106 3.27708 3.28949 3.30823 3.34440 3.35208 3.45918 3.48031 3.53778 3.55355 3.55754 3.60729 3.64096 3.67330 3.70008 3.73772 3.79019 3.79483 3.80324 3.81261 3.83407 3.84094 3.84687 3.86520 3.87047 3.91565 3.93023 3.93673 4.02180 4.05319 4.05946 4.13710 4.15461 4.19557 4.26268 4.30359 4.31598 4.43782 4.47471 4.67435 4.81396 4.82306 5.13415 5.18512 5.41137 5.42924 5.66317 9.76626 9.80327 23.49028 23.73190 23.81120 23.83681 23.87437 23.93287 23.93673 23.95736 23.99019 24.00566 24.01281 24.02068 24.06689 24.14892 24.23757 25.82484 25.87122 26.10974 26.25096 26.57398 26.70292 35.49766 35.53344 35.69148 49.96354 215.75686 215.80123 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 Cl Cl O N N N C 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 0.402853 0.380139 -0.311531 0.258008 -0.181741 -0.235704 0.733790 -0.451180 -0.612005 -0.716268 -0.625809 -0.955565 -0.707048 1.053719 -0.028617 0.235359 -0.798188 -0.036440 -0.512293 -0.620914 0.645551 0.184544 0.157195 0.157372 0.151494 0.163978 0.170218 0.152739 0.158933 0.151332 0.163993 0.212315 0.285068 0.205040 0.191538 0.187091 0.203418 0.187617 -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 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.402853 0.380139 -0.026463 0.258008 -0.181741 -0.235704 0.733790 -0.266636 -0.145944 -0.229333 -0.151551 -0.955565 -0.494733 1.053719 0.176423 0.235359 -0.606651 0.150651 -0.308875 -0.433298 0.645551 0.00000 3.36467692e-01 1.04641916e+00 -1.60078936e+00 4.18357155e+02 3.16228280e+01 3.12960462e+02 2.66121804e+00 -1.66941229e+01 2.62714619e+02 -11.8500 -4.2620 -3.4809 0.0010 0.0011 0.0012 24.2664 34.5272 53.7899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9523 34.4346 53.7888 59.2845 68.7286 106.9061 108.3931 124.3073 146.7433 170.5414 197.1935 223.1347 236.1459 251.2067 276.8937 287.3633 292.1924 314.8182 321.2421 336.4881 354.7651 383.1079 398.8461 407.0901 422.9108 444.8133 463.7886 484.1650 511.3506 539.2379 571.7238 605.5602 655.4726 659.4888 678.9669 691.2793 698.7299 730.1016 765.4265 806.0668 838.0461 861.6596 881.2161 891.1801 911.5454 911.8944 913.4944 941.0693 945.5692 949.6253 973.1545 985.1403 995.8104 1006.8084 1041.7622 1060.5475 1061.5980 1085.8638 1113.5490 1142.2303 1168.9121 1211.4760 1221.2954 1236.5271 1239.4049 1254.9906 1258.1028 1292.3480 1299.0505 1307.7074 1314.2717 1356.6741 1377.9002 1389.8575 1396.2391 1402.7337 1408.9355 1424.5982 1449.7139 1457.6629 1475.8303 1478.5438 1482.6028 1493.8568 1496.4250 1503.9272 1507.5789 1533.1857 1585.2089 1618.9544 1704.8374 3019.1993 3025.8086 3034.8929 3081.7774 3086.0398 3090.5638 3096.3668 3100.4456 3105.9154 3113.4245 3152.1405 3207.7759 3214.6403 3237.6393 3263.3267 3277.5512 3665.0823 8.3604 6.5237 8.3574 3.4286 4.6503 5.5957 4.5917 6.0535 6.1465 5.8882 8.6251 7.3050 2.9063 1.2837 1.9832 3.9288 1.9566 3.8003 1.5354 1.7921 4.3689 2.8711 10.0590 2.3866 2.7703 3.9772 5.0114 2.7844 1.4984 2.4855 3.9086 3.6145 5.9362 4.0335 3.7683 4.2677 5.4052 4.9362 5.8258 2.9438 1.5492 4.3712 1.4402 1.4568 1.5211 1.8340 1.9487 6.1996 1.7655 1.6326 1.2050 1.3398 4.9654 4.6728 1.8864 2.1547 2.0505 2.6276 2.6454 2.3076 1.4384 2.0679 3.0834 1.8404 1.9552 2.6977 2.6964 2.8377 2.2661 2.1651 1.7514 2.0207 1.7742 1.7465 1.2241 1.2274 2.8533 1.2211 1.2820 4.4011 1.0445 1.0490 1.0686 1.0833 2.2168 1.0741 1.0561 3.6167 7.0576 6.5125 8.0961 1.0355 1.0357 1.0378 1.1022 1.1019 1.0999 1.1012 1.1007 1.0862 1.1018 1.0891 1.0921 1.0938 1.0914 1.0970 1.1001 1.0674 0.0028 0.0046 0.0142 0.0071 0.0129 0.0377 0.0318 0.0551 0.0780 0.1009 0.1976 0.2143 0.0955 0.0477 0.0896 0.1911 0.0984 0.2219 0.0934 0.1195 0.3240 0.2483 0.9428 0.2330 0.2919 0.4636 0.6351 0.3846 0.2308 0.4258 0.7527 0.7809 1.5027 1.0336 1.0235 1.2016 1.5548 1.5503 2.0110 1.1269 0.6411 1.9121 0.6589 0.6817 0.7447 0.8985 0.9581 3.2349 0.9300 0.8674 0.6723 0.7661 2.9010 2.7907 1.2062 1.4279 1.3616 1.8254 1.9327 1.7739 1.1579 1.7882 2.7097 1.6580 1.7696 2.5033 2.5146 2.7924 2.2531 2.1815 1.7824 2.1913 1.9847 1.9877 1.4059 1.4229 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.483,-2.1692,2.2467;5.6465,.3458,-.1218;-1.7701,1.7601,1.277;-2.5744,-.8135,-.0276;-3.5211,-.4826,.9017;-4.346,-1.987,-.5676;-1.9505,2.0542,-1.1921;-1.2628,1.313,.002;-1.5716,3.5425,-1.0725;-3.4858,1.9377,-1.1824;-1.4142,1.5082,-2.5253;-1.2784,-.2032,-.0358;-.2277,-1.0316,.0011;1.198,-.6644,-.0338;-3.0919,-1.7049,-.8939;2.0867,-1.1559,.9355;1.7428,.1396,-1.0439;-4.5587,-1.2111,.5312;3.4437,-.8561,.9266;3.0954,.4581,-1.084;3.9291,-.0445,-.0924;-.2158,1.6147,-.0016;-1.9863,4.1035,-1.9149;-1.9625,3.9792,-.1504;-.4849,3.6735,-1.0802;-3.8954,2.605,-1.9462;-3.9104,2.237,-.2217;-3.8304,.9293,-1.4164;-1.6033,.4364,-2.6333;-.3401,1.6819,-2.6239;-1.9078,2.0212,-3.3557;-.4369,-2.0927,.1008;-2.6148,1.3083,1.4374;-2.5326,-2.0974,-1.7277;1.0921,.5046,-1.8251;-5.4917,-1.1861,1.0723;4.1,-1.2405,1.6954;3.4905,1.0786,-1.8775; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF9/op #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 diniconazole_E CONF9 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1942.8845253237 38 38 38 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 -0.0486171940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410189 0.000000 5.192491 7.678664 0.000000 4.844854 8.302771 2.995381 0.000000 5.449289 9.261691 2.869917 1.367284 0.000000 6.475324 10.270817 4.906962 2.192496 2.258899 0.000000 6.438243 7.859867 2.493101 3.157391 3.645027 4.739145 0.000000 4.970274 6.977719 1.443214 2.498657 3.022195 4.551957 1.564659 0.000000 7.278174 7.951340 2.955786 4.590492 4.888712 6.207054 1.540464 2.494153 0.000000 7.301641 9.330417 3.003953 3.119861 3.194161 4.064658 1.539732 2.595128 2.500264 0.000000 6.684999 7.548598 3.827206 3.602098 4.488527 4.964302 1.537206 2.539339 2.504758 2.505824 0.000000 4.086551 6.947120 2.412366 1.432573 2.446810 3.588156 2.623847 1.516731 3.897602 3.281899 3.024105 0.000000 3.043535 6.034737 3.435204 2.357038 3.458266 4.265735 3.730150 2.562955 4.886910 4.564316 3.773782 1.338538 0.000000 2.747019 4.562576 4.050373 3.775379 4.814407 5.724509 4.318021 3.157020 5.142771 5.479792 4.213294 2.518973 1.472633 0.000000 5.568469 9.008899 4.297199 1.346395 2.214191 1.326195 3.939851 3.640852 5.466134 3.675217 3.974951 2.506040 3.075371 4.497289 0.000000 1.763627 4.005662 4.847093 4.771873 5.648211 6.658015 5.579457 4.264511 6.284198 6.716294 5.597454 3.629718 2.498980 1.403876 5.519567 0.000000 4.028172 4.016365 4.511412 4.536511 5.646402 6.467052 4.162685 3.391808 4.750404 5.530873 3.746284 3.203367 2.519256 1.401297 5.176783 2.390563 0.000000 6.353110 10.343870 4.142522 2.099449 1.320820 1.361870 4.520509 4.184995 5.838817 3.742075 5.159946 3.478182 4.367027 5.810127 2.103887 6.657879 6.634345 0.000000 2.703936 2.719588 5.843802 6.093428 6.974863 8.011893 6.485021 5.264081 6.964023 7.763408 6.411326 4.863163 3.790292 2.449928 6.837275 1.389754 2.786994 8.019977 0.000000 4.538247 2.728831 5.562529 5.905859 6.971780 7.849729 5.293357 4.572043 5.594185 6.746127 4.849392 4.545942 3.799870 2.441877 6.557160 2.775021 1.390089 7.998708 2.427110 0.000000 3.996149 1.761427 6.132868 6.549137 7.529010 8.513268 6.339013 5.367237 6.639686 7.752252 6.072981 5.210199 4.273385 2.801159 7.259014 2.384598 2.391449 8.590232 1.390212 1.389580 0.000000 4.717942 5.999233 2.017833 3.385299 4.017453 5.509195 2.149315 1.089613 2.588732 3.491604 2.795841 2.105985 2.646414 2.682220 4.481973 3.722405 2.664323 5.208656 4.512012 3.670585 4.465581 0.000000 8.288704 8.694545 3.965733 5.299562 5.596566 6.669166 2.173389 3.461976 1.093797 2.734158 2.726798 4.751881 5.756212 6.034223 6.000227 7.237167 5.511613 6.391132 7.883977 6.308992 7.451172 3.604130 0.000000 7.444504 8.432010 2.645577 4.833201 4.841872 6.438213 2.188854 2.760724 1.092580 2.748261 3.470811 4.239540 5.304833 5.618311 5.842724 6.629099 5.410203 5.843326 7.332576 6.233135 7.134737 2.943439 1.769077 0.000000 7.005579 7.041739 3.296811 5.060364 5.515368 6.871070 2.186908 2.710749 1.094589 3.468184 2.764144 4.092575 4.834637 4.769132 5.979813 5.830936 4.177641 6.561381 6.322842 4.812239 5.855166 2.339716 1.770857 1.772310 0.000000 8.324688 9.973912 3.952211 4.136734 4.217129 4.815641 2.157477 3.520705 2.653672 1.093847 2.773862 4.287722 5.519903 6.347364 4.508723 7.631139 6.219452 4.597943 8.607789 7.363627 8.466329 4.278021 2.427114 2.974775 3.677318 0.000000 7.388969 9.742755 2.656073 3.335946 2.968133 4.260488 2.194692 2.813182 2.810379 1.092196 3.474036 3.594026 4.929168 5.877911 4.081763 6.986917 6.085611 3.588453 8.060335 7.279388 8.165806 3.753146 3.170677 2.614333 3.812416 1.763438 0.000000 7.158943 9.582634 3.491346 2.558038 2.731794 3.080736 2.202212 2.958307 3.471208 1.091112 2.720767 3.114689 4.339804 5.453080 2.785192 6.700096 5.641173 2.984156 7.847874 6.949691 7.931613 3.941667 3.704723 3.793923 4.340026 1.758724 1.773143 0.000000 6.334674 7.672996 4.131569 3.048730 4.125359 4.202604 2.194209 2.797999 3.476345 2.811153 1.093716 2.694728 3.314694 3.977000 3.134704 5.374737 3.716287 4.632773 6.309953 4.947549 6.106946 3.199895 3.756391 4.341085 3.760550 3.229301 3.792194 2.585219 0.000000 6.471283 6.624563 4.155439 4.237933 5.218603 5.808280 2.186714 2.807598 2.717577 3.469633 1.092511 3.336524 3.777108 3.818358 4.694218 5.158714 3.035425 6.010066 5.776238 3.958754 5.255026 2.626102 3.012750 3.745355 2.523974 3.735099 4.338877 3.769121 1.774004 0.000000 7.774563 8.386441 4.642109 4.422241 5.195893 5.457424 2.164274 3.491676 2.764175 2.687037 1.093779 4.045503 4.838458 5.281472 4.620195 6.668208 4.712972 5.708180 7.433430 5.712798 6.999005 3.778675 2.533420 3.756458 3.151677 2.505552 3.725482 2.940966 1.768103 1.763059 0.000000 2.880328 6.557733 4.243206 2.494361 3.570226 3.967207 4.599960 3.505832 5.866923 5.214118 4.562775 2.072957 1.086137 2.175163 2.861599 2.818309 3.323432 4.236906 4.155760 4.515241 4.826456 3.715495 6.697613 6.265722 5.886160 6.182278 5.560257 4.790643 3.902877 4.656378 5.570987 0.000000 5.435064 8.462032 0.971254 2.578801 2.077440 4.228045 2.812842 1.971902 3.518452 2.831641 4.145420 2.498197 3.638258 4.537991 3.839565 5.331829 5.148942 3.308717 6.453712 6.299686 6.855123 2.814207 4.409813 3.174937 4.058137 3.843231 2.300840 3.125020 4.284121 4.669887 4.897156 4.254044 0.000000 5.650249 8.685919 4.948674 2.130796 3.240159 2.155521 4.226240 4.029233 5.758586 4.181869 3.858415 2.832582 3.071979 4.340539 1.077973 5.414493 4.873494 3.161198 6.655990 6.214377 6.974374 4.703913 6.227742 6.303789 6.157546 4.900772 4.790992 3.307825 2.846696 4.460196 4.472506 2.781266 4.650109 0.000000 4.886874 4.865010 4.403558 4.290932 5.449070 6.112479 3.472640 3.088256 4.109867 4.839838 2.789151 3.053204 2.727061 2.141655 4.822351 3.371585 1.080230 6.358288 3.866953 2.136427 3.369294 2.503646 4.736784 4.920183 3.617180 5.413084 5.531544 4.957660 2.814822 2.018790 3.693584 3.576818 5.003121 4.463022 0.000000 7.140793 11.306228 4.751013 3.139896 2.099300 2.154847 5.307282 5.027376 6.505921 4.343486 6.068600 4.466058 5.374107 6.800533 3.145488 7.579642 7.653347 1.078815 8.942614 9.004983 9.560873 6.069006 7.013672 6.374218 7.301810 5.102229 3.986564 3.664506 5.610976 6.958878 6.537438 5.226483 3.825185 4.174498 7.389179 0.000000 2.831175 2.865342 6.605789 6.906474 7.699778 8.775737 7.470017 6.176381 7.918734 8.713616 7.468393 5.744592 4.652250 3.426901 7.657920 2.153635 3.868450 8.736668 1.081467 3.408722 2.157727 5.445959 8.867737 8.210145 7.271382 9.590399 8.940698 8.791051 7.353737 6.849222 8.499811 4.883945 7.186914 7.512899 4.948414 9.612062 0.000000 5.620257 2.875342 6.171580 6.617041 7.702208 8.516086 5.570040 5.116719 5.687165 7.063226 4.965921 5.270389 4.669773 3.419474 7.214072 3.857048 2.151947 8.708262 3.407100 1.082066 2.154145 4.188419 6.256740 6.413361 4.813846 7.542228 7.671845 7.336872 5.189451 3.949007 5.675862 5.421794 6.950936 6.810792 2.466634 9.721582 4.302940 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9082,-2.8692,.753;5.6233,.9662,-.1178;-1.7174,.5936,2.1042;-2.4373,-1.0143,-.3183;-3.3159,-1.3204,.6836;-4.1548,-1.9374,-1.3209;-2.1504,2.0934,.1603;-1.2983,.9284,.7644;-1.8791,3.3401,1.0237;-3.6643,1.8126,.1684;-1.7003,2.3774,-1.2818;-1.1993,-.3422,-.058;-.0884,-.944,-.5001;1.2948,-.4498,-.3944;-2.9626,-1.3854,-1.5012;2.3059,-1.2639,.1403;1.6785,.8159,-.8574;-4.3236,-1.8682,.0288;3.6286,-.8483,.2357;2.9924,1.2629,-.7788;3.9518,.4216,-.2286;-.283,1.3072,.8775;-2.4132,4.2025,.6146;-2.2148,3.1915,2.0527;-.8114,3.5804,1.0427;-4.1942,2.7255,-.1184;-4.0192,1.5236,1.16;-3.9496,1.0366,-.5435;-1.8146,1.5006,-1.9254;-.6569,2.6995,-1.3175;-2.3079,3.1838,-1.7026;-.2041,-1.921,-.9603;-2.5056,.0299,2.0386;-2.4549,-1.2253,-2.4386;.9311,1.4531,-1.3072;-5.201,-2.2329,.5397;4.3819,-1.4949,.6645;3.262,2.244,-1.147; 0.4234884 0.1497938 0.1239216 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01352902852 -1742.01352902846 0.000000000058 -1742.01352903 2 1.736277796889e+03 -7.982639132920e+03 2.561504148905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. 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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 Cl Cl O N N N C 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 0.402853 0.380139 -0.311531 0.258008 -0.181741 -0.235704 0.733790 -0.451180 -0.612005 -0.716268 -0.625809 -0.955565 -0.707048 1.053719 -0.028617 0.235359 -0.798188 -0.036440 -0.512293 -0.620915 0.645551 0.184544 0.157195 0.157372 0.151494 0.163978 0.170218 0.152739 0.158933 0.151332 0.163993 0.212315 0.285068 0.205040 0.191538 0.187091 0.203418 0.187617 -0.00000 0.8552 2.6597 -4.0688 4.9357 -154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287 -7.0702 7.5941 -0.5239 -6.0894 -3.0556 -6.1287 -2.2363 18.7073 -14.6652 15.1745 10.3783 54.6643 18.7933 -2.2207 0.9745 19.1242 -8365.4745 -2666.5518 -847.4437 -158.5153 -243.0363 -24.5690 -65.6651 3.7104 -24.6925 -1797.2178 -1563.4470 -603.2371 -158.9951 -58.3157 -19.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_ECONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.013529 RMSD=6.852e-09 Dipole=0.5175614,0.0279073,-1.8713849 Quadrupole=-5.9205411,0.6832302,5.2373109,-4.1146252,-0.9990506,-5.1814216 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4829636671 -2.1692445597 2.2466517823 0 5.6464727139 0.3458179019 -0.1218484432 0 -1.7700643984 1.7600712498 1.2769877552 0 -2.5744191753 -0.8135163918 -0.0276067762 0 -3.5211338147 -0.4825523191 0.9017261359 0 -4.3459751868 -1.9869822393 -0.5676114015 0 -1.9504677783 2.0541842693 -1.1921220714 0 -1.2627825526 1.3129881937 0.0019785773 0 -1.5716317167 3.5425404132 -1.0725019719 0 -3.4857600153 1.9377491094 -1.182392939 0 -1.4142269638 1.5082375412 -2.5253098289 0 -1.2783851965 -0.2031924695 -0.0357786288 0 -0.2276703319 -1.0316399126 0.0010582185 0 1.1980081772 -0.6643846701 -0.0337674524 0 -3.091878653 -1.7048943276 -0.8938972911 0 2.0866902739 -1.1559430086 0.9355017407 0 1.7428248704 0.1396158631 -1.0439109257 0 -4.5586752523 -1.2111252674 0.5312486014 0 3.4436767646 -0.85606689 0.9266362931 0 3.0953537648 0.45805909 -1.0839871797 0 3.9290893169 -0.044506348 -0.0923998615 0 -0.2157932612 1.6147461047 -0.0015947513 0 -1.9863147106 4.1035406822 -1.914944097 0 -1.9624943993 3.9792176979 -0.1504013268 0 -0.4849339265 3.6735172027 -1.0801565892 0 -3.8953528316 2.605048364 -1.9462304711 0 -3.9104391888 2.2370444571 -0.2216843416 0 -3.8303691829 0.9292840879 -1.4164179273 0 -1.6033207442 0.4364138944 -2.6332540654 0 -0.3401279902 1.6819447422 -2.6238904213 0 -1.907837151 2.0211832691 -3.3557241206 0 -0.4369202141 -2.0927478427 0.1008450942 0 -2.6147750341 1.308341571 1.4374204513 0 -2.5326047973 -2.0973686941 -1.7276857036 0 1.0921326439 0.5046219718 -1.8251074987 0 -5.4916568377 -1.186110603 1.0723232845 0 4.100035621 -1.2404804875 1.6953945629 0 3.4904781203 1.0786225626 -1.8774889866 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.483,-2.1692,2.2467;5.6465,.3458,-.1218;-1.7701,1.7601,1.277;-2.5744,-.8135,-.0276;-3.5211,-.4826,.9017;-4.346,-1.987,-.5676;-1.9505,2.0542,-1.1921;-1.2628,1.313,.002;-1.5716,3.5425,-1.0725;-3.4858,1.9377,-1.1824;-1.4142,1.5082,-2.5253;-1.2784,-.2032,-.0358;-.2277,-1.0316,.0011;1.198,-.6644,-.0338;-3.0919,-1.7049,-.8939;2.0867,-1.1559,.9355;1.7428,.1396,-1.0439;-4.5587,-1.2111,.5312;3.4437,-.8561,.9266;3.0954,.4581,-1.084;3.9291,-.0445,-.0924;-.2158,1.6147,-.0016;-1.9863,4.1035,-1.9149;-1.9625,3.9792,-.1504;-.4849,3.6735,-1.0802;-3.8954,2.605,-1.9462;-3.9104,2.237,-.2217;-3.8304,.9293,-1.4164;-1.6033,.4364,-2.6333;-.3401,1.6819,-2.6239;-1.9078,2.0212,-3.3557;-.4369,-2.0927,.1008;-2.6148,1.3083,1.4374;-2.5326,-2.0974,-1.7277;1.0921,.5046,-1.8251;-5.4917,-1.1861,1.0723;4.1,-1.2405,1.6954;3.4905,1.0786,-1.8775; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF9/op #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 diniconazole_E CONF9 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1942.8845253237 38 38 38 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 -0.0486171940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410189 0.000000 5.192491 7.678664 0.000000 4.844854 8.302771 2.995381 0.000000 5.449289 9.261691 2.869917 1.367284 0.000000 6.475324 10.270817 4.906962 2.192496 2.258899 0.000000 6.438243 7.859867 2.493101 3.157391 3.645027 4.739145 0.000000 4.970274 6.977719 1.443214 2.498657 3.022195 4.551957 1.564659 0.000000 7.278174 7.951340 2.955786 4.590492 4.888712 6.207054 1.540464 2.494153 0.000000 7.301641 9.330417 3.003953 3.119861 3.194161 4.064658 1.539732 2.595128 2.500264 0.000000 6.684999 7.548598 3.827206 3.602098 4.488527 4.964302 1.537206 2.539339 2.504758 2.505824 0.000000 4.086551 6.947120 2.412366 1.432573 2.446810 3.588156 2.623847 1.516731 3.897602 3.281899 3.024105 0.000000 3.043535 6.034737 3.435204 2.357038 3.458266 4.265735 3.730150 2.562955 4.886910 4.564316 3.773782 1.338538 0.000000 2.747019 4.562576 4.050373 3.775379 4.814407 5.724509 4.318021 3.157020 5.142771 5.479792 4.213294 2.518973 1.472633 0.000000 5.568469 9.008899 4.297199 1.346395 2.214191 1.326195 3.939851 3.640852 5.466134 3.675217 3.974951 2.506040 3.075371 4.497289 0.000000 1.763627 4.005662 4.847093 4.771873 5.648211 6.658015 5.579457 4.264511 6.284198 6.716294 5.597454 3.629718 2.498980 1.403876 5.519567 0.000000 4.028172 4.016365 4.511412 4.536511 5.646402 6.467052 4.162685 3.391808 4.750404 5.530873 3.746284 3.203367 2.519256 1.401297 5.176783 2.390563 0.000000 6.353110 10.343870 4.142522 2.099449 1.320820 1.361870 4.520509 4.184995 5.838817 3.742075 5.159946 3.478182 4.367027 5.810127 2.103887 6.657879 6.634345 0.000000 2.703936 2.719588 5.843802 6.093428 6.974863 8.011893 6.485021 5.264081 6.964023 7.763408 6.411326 4.863163 3.790292 2.449928 6.837275 1.389754 2.786994 8.019977 0.000000 4.538247 2.728831 5.562529 5.905859 6.971780 7.849729 5.293357 4.572043 5.594185 6.746127 4.849392 4.545942 3.799870 2.441877 6.557160 2.775021 1.390089 7.998708 2.427110 0.000000 3.996149 1.761427 6.132868 6.549137 7.529010 8.513268 6.339013 5.367237 6.639686 7.752252 6.072981 5.210199 4.273385 2.801159 7.259014 2.384598 2.391449 8.590232 1.390212 1.389580 0.000000 4.717942 5.999233 2.017833 3.385299 4.017453 5.509195 2.149315 1.089613 2.588732 3.491604 2.795841 2.105985 2.646414 2.682220 4.481973 3.722405 2.664323 5.208656 4.512012 3.670585 4.465581 0.000000 8.288704 8.694545 3.965733 5.299562 5.596566 6.669166 2.173389 3.461976 1.093797 2.734158 2.726798 4.751881 5.756212 6.034223 6.000227 7.237167 5.511613 6.391132 7.883977 6.308992 7.451172 3.604130 0.000000 7.444504 8.432010 2.645577 4.833201 4.841872 6.438213 2.188854 2.760724 1.092580 2.748261 3.470811 4.239540 5.304833 5.618311 5.842724 6.629099 5.410203 5.843326 7.332576 6.233135 7.134737 2.943439 1.769077 0.000000 7.005579 7.041739 3.296811 5.060364 5.515368 6.871070 2.186908 2.710749 1.094589 3.468184 2.764144 4.092575 4.834637 4.769132 5.979813 5.830936 4.177641 6.561381 6.322842 4.812239 5.855166 2.339716 1.770857 1.772310 0.000000 8.324688 9.973912 3.952211 4.136734 4.217129 4.815641 2.157477 3.520705 2.653672 1.093847 2.773862 4.287722 5.519903 6.347364 4.508723 7.631139 6.219452 4.597943 8.607789 7.363627 8.466329 4.278021 2.427114 2.974775 3.677318 0.000000 7.388969 9.742755 2.656073 3.335946 2.968133 4.260488 2.194692 2.813182 2.810379 1.092196 3.474036 3.594026 4.929168 5.877911 4.081763 6.986917 6.085611 3.588453 8.060335 7.279388 8.165806 3.753146 3.170677 2.614333 3.812416 1.763438 0.000000 7.158943 9.582634 3.491346 2.558038 2.731794 3.080736 2.202212 2.958307 3.471208 1.091112 2.720767 3.114689 4.339804 5.453080 2.785192 6.700096 5.641173 2.984156 7.847874 6.949691 7.931613 3.941667 3.704723 3.793923 4.340026 1.758724 1.773143 0.000000 6.334674 7.672996 4.131569 3.048730 4.125359 4.202604 2.194209 2.797999 3.476345 2.811153 1.093716 2.694728 3.314694 3.977000 3.134704 5.374737 3.716287 4.632773 6.309953 4.947549 6.106946 3.199895 3.756391 4.341085 3.760550 3.229301 3.792194 2.585219 0.000000 6.471283 6.624563 4.155439 4.237933 5.218603 5.808280 2.186714 2.807598 2.717577 3.469633 1.092511 3.336524 3.777108 3.818358 4.694218 5.158714 3.035425 6.010066 5.776238 3.958754 5.255026 2.626102 3.012750 3.745355 2.523974 3.735099 4.338877 3.769121 1.774004 0.000000 7.774563 8.386441 4.642109 4.422241 5.195893 5.457424 2.164274 3.491676 2.764175 2.687037 1.093779 4.045503 4.838458 5.281472 4.620195 6.668208 4.712972 5.708180 7.433430 5.712798 6.999005 3.778675 2.533420 3.756458 3.151677 2.505552 3.725482 2.940966 1.768103 1.763059 0.000000 2.880328 6.557733 4.243206 2.494361 3.570226 3.967207 4.599960 3.505832 5.866923 5.214118 4.562775 2.072957 1.086137 2.175163 2.861599 2.818309 3.323432 4.236906 4.155760 4.515241 4.826456 3.715495 6.697613 6.265722 5.886160 6.182278 5.560257 4.790643 3.902877 4.656378 5.570987 0.000000 5.435064 8.462032 0.971254 2.578801 2.077440 4.228045 2.812842 1.971902 3.518452 2.831641 4.145420 2.498197 3.638258 4.537991 3.839565 5.331829 5.148942 3.308717 6.453712 6.299686 6.855123 2.814207 4.409813 3.174937 4.058137 3.843231 2.300840 3.125020 4.284121 4.669887 4.897156 4.254044 0.000000 5.650249 8.685919 4.948674 2.130796 3.240159 2.155521 4.226240 4.029233 5.758586 4.181869 3.858415 2.832582 3.071979 4.340539 1.077973 5.414493 4.873494 3.161198 6.655990 6.214377 6.974374 4.703913 6.227742 6.303789 6.157546 4.900772 4.790992 3.307825 2.846696 4.460196 4.472506 2.781266 4.650109 0.000000 4.886874 4.865010 4.403558 4.290932 5.449070 6.112479 3.472640 3.088256 4.109867 4.839838 2.789151 3.053204 2.727061 2.141655 4.822351 3.371585 1.080230 6.358288 3.866953 2.136427 3.369294 2.503646 4.736784 4.920183 3.617180 5.413084 5.531544 4.957660 2.814822 2.018790 3.693584 3.576818 5.003121 4.463022 0.000000 7.140793 11.306228 4.751013 3.139896 2.099300 2.154847 5.307282 5.027376 6.505921 4.343486 6.068600 4.466058 5.374107 6.800533 3.145488 7.579642 7.653347 1.078815 8.942614 9.004983 9.560873 6.069006 7.013672 6.374218 7.301810 5.102229 3.986564 3.664506 5.610976 6.958878 6.537438 5.226483 3.825185 4.174498 7.389179 0.000000 2.831175 2.865342 6.605789 6.906474 7.699778 8.775737 7.470017 6.176381 7.918734 8.713616 7.468393 5.744592 4.652250 3.426901 7.657920 2.153635 3.868450 8.736668 1.081467 3.408722 2.157727 5.445959 8.867737 8.210145 7.271382 9.590399 8.940698 8.791051 7.353737 6.849222 8.499811 4.883945 7.186914 7.512899 4.948414 9.612062 0.000000 5.620257 2.875342 6.171580 6.617041 7.702208 8.516086 5.570040 5.116719 5.687165 7.063226 4.965921 5.270389 4.669773 3.419474 7.214072 3.857048 2.151947 8.708262 3.407100 1.082066 2.154145 4.188419 6.256740 6.413361 4.813846 7.542228 7.671845 7.336872 5.189451 3.949007 5.675862 5.421794 6.950936 6.810792 2.466634 9.721582 4.302940 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9082,-2.8692,.753;5.6233,.9662,-.1178;-1.7174,.5936,2.1042;-2.4373,-1.0143,-.3183;-3.3159,-1.3204,.6836;-4.1548,-1.9374,-1.3209;-2.1504,2.0934,.1603;-1.2983,.9284,.7644;-1.8791,3.3401,1.0237;-3.6643,1.8126,.1684;-1.7003,2.3774,-1.2818;-1.1993,-.3422,-.058;-.0884,-.944,-.5001;1.2948,-.4498,-.3944;-2.9626,-1.3854,-1.5012;2.3059,-1.2639,.1403;1.6785,.8159,-.8574;-4.3236,-1.8682,.0288;3.6286,-.8483,.2357;2.9924,1.2629,-.7788;3.9518,.4216,-.2286;-.283,1.3072,.8775;-2.4132,4.2025,.6146;-2.2148,3.1915,2.0527;-.8114,3.5804,1.0427;-4.1942,2.7255,-.1184;-4.0192,1.5236,1.16;-3.9496,1.0366,-.5435;-1.8146,1.5006,-1.9254;-.6569,2.6995,-1.3175;-2.3079,3.1838,-1.7026;-.2041,-1.921,-.9603;-2.5056,.0299,2.0386;-2.4549,-1.2253,-2.4386;.9311,1.4531,-1.3072;-5.201,-2.2329,.5397;4.3819,-1.4949,.6645;3.262,2.244,-1.147; 0.4234884 0.1497938 0.1239216 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01352902852 -1742.01352902851 0.000000000009 -1742.01352903 2 1.736277796889e+03 -7.982639132920e+03 2.561504148905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6389 267.27 0.6228 0.000 85 86 0.68661 -1741.84305355 2 Singlet-A 4.7608 260.43 0.0362 0.000 84 86 -0.47365 85 86 -0.11111 85 87 0.49409 3 Singlet-A 5.3113 233.44 0.0132 0.000 82 86 0.24737 83 86 0.59425 84 86 0.18898 85 87 0.14204 85 88 -0.10958 4 Singlet-A 5.3619 231.23 0.1248 0.000 82 86 -0.38234 84 86 0.41082 85 87 0.36733 5 Singlet-A 5.5017 225.36 0.0465 0.000 82 86 0.47319 83 86 -0.26881 84 86 0.18190 85 87 0.22958 85 88 0.22396 85 89 -0.18679 6 Singlet-A 5.5744 222.42 0.0025 0.000 82 86 0.16552 83 86 -0.11846 85 88 -0.12263 85 89 0.61878 7 Singlet-A 5.6624 218.96 0.0399 0.000 81 86 -0.17987 82 86 -0.11356 83 86 0.10028 84 87 -0.26559 85 88 0.55262 85 89 0.20679 8 Singlet-A 5.7296 216.39 0.0383 0.000 81 86 0.56678 84 87 -0.15339 85 88 0.13835 85 90 0.30545 85 91 -0.11415 9 Singlet-A 5.8852 210.67 0.0276 0.000 80 86 0.60677 80 88 0.22946 83 87 -0.10578 84 87 -0.17955 85 90 -0.11032 10 Singlet-A 5.8997 210.15 0.1078 0.000 80 86 0.25038 81 87 0.12598 82 87 -0.10749 83 87 0.30210 84 87 0.36377 84 88 -0.16518 85 88 0.16302 85 90 0.25857 PT53947.800S Tue Jul 6 02:14:57 2021 -101.56613 -101.56485 -19.12818 -14.41630 -14.35517 -14.32184 -10.25552 -10.25270 -10.25023 -10.23794 -10.23444 -10.23260 -10.21337 -10.20246 -10.20101 -10.19615 -10.19499 -10.18486 -10.15132 -10.14913 -10.14888 -9.48080 -9.47941 -7.24530 -7.24393 -7.23575 -7.23525 -7.23433 -7.23390 -1.09824 -1.02930 -0.92621 -0.91899 -0.88505 -0.86832 -0.84115 -0.81835 -0.79941 -0.76169 -0.74696 -0.69223 -0.68204 -0.68062 -0.66167 -0.64085 -0.63216 -0.60804 -0.58712 -0.55533 -0.53693 -0.53590 -0.50479 -0.49561 -0.48697 -0.47893 -0.46534 -0.46105 -0.45030 -0.44701 -0.44206 -0.43389 -0.42937 -0.42070 -0.41224 -0.39148 -0.39059 -0.38276 -0.37456 -0.37323 -0.37085 -0.36256 -0.35961 -0.34885 -0.33574 -0.33162 -0.32799 -0.32574 -0.32327 -0.31310 -0.30386 -0.29454 -0.28587 -0.28109 -0.26949 -0.24832 -0.05803 -0.03736 -0.01756 -0.01079 -0.00244 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1.48264 1.48900 1.50009 1.50264 1.51681 1.52406 1.52975 1.54829 1.55398 1.55640 1.56798 1.57616 1.57786 1.58681 1.59609 1.60519 1.60998 1.61295 1.61751 1.63055 1.64270 1.66417 1.66954 1.67079 1.68473 1.68685 1.69766 1.70379 1.70941 1.72255 1.72736 1.74718 1.75753 1.76042 1.77148 1.78294 1.78929 1.79101 1.80353 1.82739 1.83507 1.83689 1.84166 1.85090 1.85811 1.86333 1.87811 1.89042 1.89877 1.91052 1.91231 1.92271 1.93655 1.94153 1.95261 1.96712 1.98204 2.00595 2.00859 2.01546 2.02919 2.03368 2.03776 2.05718 2.06846 2.07940 2.08391 2.10885 2.12538 2.13085 2.14228 2.16087 2.17467 2.18358 2.20960 2.21496 2.23503 2.24738 2.25651 2.26383 2.27202 2.27612 2.29863 2.31403 2.33684 2.34419 2.35577 2.36721 2.36993 2.39678 2.41669 2.42772 2.43464 2.45375 2.46244 2.47101 2.47510 2.48481 2.50134 2.52020 2.52574 2.54410 2.54567 2.55288 2.55377 2.55982 2.56470 2.57836 2.58600 2.59872 2.60406 2.60778 2.61265 2.63939 2.65026 2.66316 2.66803 2.68697 2.68863 2.69872 2.71457 2.72556 2.74020 2.75260 2.75878 2.76574 2.77166 2.77840 2.78209 2.78768 2.80834 2.82218 2.82634 2.83141 2.84924 2.85111 2.85923 2.86270 2.87235 2.88764 2.90989 2.92247 2.94259 2.94799 2.96846 2.98875 3.01584 3.02244 3.04595 3.07416 3.08199 3.09649 3.11165 3.12211 3.12490 3.13999 3.15714 3.17693 3.18911 3.22344 3.23104 3.25106 3.27708 3.28949 3.30823 3.34440 3.35208 3.45918 3.48031 3.53778 3.55355 3.55754 3.60729 3.64096 3.67330 3.70008 3.73772 3.79019 3.79483 3.80324 3.81261 3.83407 3.84094 3.84687 3.86520 3.87047 3.91565 3.93023 3.93673 4.02180 4.05319 4.05946 4.13710 4.15461 4.19557 4.26268 4.30359 4.31598 4.43782 4.47471 4.67435 4.81396 4.82306 5.13415 5.18512 5.41137 5.42924 5.66317 9.76626 9.80327 23.49028 23.73190 23.81120 23.83681 23.87437 23.93287 23.93673 23.95736 23.99019 24.00566 24.01281 24.02068 24.06689 24.14892 24.23757 25.82484 25.87122 26.10974 26.25096 26.57398 26.70292 35.49766 35.53344 35.69148 49.96354 215.75686 215.80123 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 Cl Cl O N N N C 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 0.402853 0.380139 -0.311531 0.258008 -0.181741 -0.235704 0.733790 -0.451180 -0.612005 -0.716268 -0.625809 -0.955565 -0.707048 1.053719 -0.028617 0.235359 -0.798188 -0.036440 -0.512293 -0.620915 0.645551 0.184544 0.157195 0.157372 0.151494 0.163978 0.170218 0.152739 0.158933 0.151332 0.163993 0.212315 0.285068 0.205040 0.191538 0.187091 0.203418 0.187617 -0.00000 0.8552 2.6597 -4.0688 4.9357 -154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287 -7.0702 7.5941 -0.5239 -6.0894 -3.0556 -6.1287 -2.2363 18.7073 -14.6652 15.1745 10.3783 54.6643 18.7933 -2.2207 0.9745 19.1242 -8365.4745 -2666.5518 -847.4437 -158.5153 -243.0363 -24.5690 -65.6651 3.7104 -24.6925 -1797.2178 -1563.4470 -603.2371 -158.9951 -58.3157 -19.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_E CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.013529 RMSD=6.849e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4829636671 -2.1692445597 2.2466517823 0 5.6464727139 0.3458179019 -0.1218484432 0 -1.7700643984 1.7600712498 1.2769877552 0 -2.5744191753 -0.8135163918 -0.0276067762 0 -3.5211338147 -0.4825523191 0.9017261359 0 -4.3459751868 -1.9869822393 -0.5676114015 0 -1.9504677783 2.0541842693 -1.1921220714 0 -1.2627825526 1.3129881937 0.0019785773 0 -1.5716317167 3.5425404132 -1.0725019719 0 -3.4857600153 1.9377491094 -1.182392939 0 -1.4142269638 1.5082375412 -2.5253098289 0 -1.2783851965 -0.2031924695 -0.0357786288 0 -0.2276703319 -1.0316399126 0.0010582185 0 1.1980081772 -0.6643846701 -0.0337674524 0 -3.091878653 -1.7048943276 -0.8938972911 0 2.0866902739 -1.1559430086 0.9355017407 0 1.7428248704 0.1396158631 -1.0439109257 0 -4.5586752523 -1.2111252674 0.5312486014 0 3.4436767646 -0.85606689 0.9266362931 0 3.0953537648 0.45805909 -1.0839871797 0 3.9290893169 -0.044506348 -0.0923998615 0 -0.2157932612 1.6147461047 -0.0015947513 0 -1.9863147106 4.1035406822 -1.914944097 0 -1.9624943993 3.9792176979 -0.1504013268 0 -0.4849339265 3.6735172027 -1.0801565892 0 -3.8953528316 2.605048364 -1.9462304711 0 -3.9104391888 2.2370444571 -0.2216843416 0 -3.8303691829 0.9292840879 -1.4164179273 0 -1.6033207442 0.4364138944 -2.6332540654 0 -0.3401279902 1.6819447422 -2.6238904213 0 -1.907837151 2.0211832691 -3.3557241206 0 -0.4369202141 -2.0927478427 0.1008450942 0 -2.6147750341 1.308341571 1.4374204513 0 -2.5326047973 -2.0973686941 -1.7276857036 0 1.0921326439 0.5046219718 -1.8251074987 0 -5.4916568377 -1.186110603 1.0723232845 0 4.100035621 -1.2404804875 1.6953945629 0 3.4904781203 1.0786225626 -1.8774889866 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.483,-2.1692,2.2467;5.6465,.3458,-.1218;-1.7701,1.7601,1.277;-2.5744,-.8135,-.0276;-3.5211,-.4826,.9017;-4.346,-1.987,-.5676;-1.9505,2.0542,-1.1921;-1.2628,1.313,.002;-1.5716,3.5425,-1.0725;-3.4858,1.9377,-1.1824;-1.4142,1.5082,-2.5253;-1.2784,-.2032,-.0358;-.2277,-1.0316,.0011;1.198,-.6644,-.0338;-3.0919,-1.7049,-.8939;2.0867,-1.1559,.9355;1.7428,.1396,-1.0439;-4.5587,-1.2111,.5312;3.4437,-.8561,.9266;3.0954,.4581,-1.084;3.9291,-.0445,-.0924;-.2158,1.6147,-.0016;-1.9863,4.1035,-1.9149;-1.9625,3.9792,-.1504;-.4849,3.6735,-1.0802;-3.8954,2.605,-1.9462;-3.9104,2.237,-.2217;-3.8304,.9293,-1.4164;-1.6033,.4364,-2.6333;-.3401,1.6819,-2.6239;-1.9078,2.0212,-3.3557;-.4369,-2.0927,.1008;-2.6148,1.3083,1.4374;-2.5326,-2.0974,-1.7277;1.0921,.5046,-1.8251;-5.4917,-1.1861,1.0723;4.1,-1.2405,1.6954;3.4905,1.0786,-1.8775; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF9/op #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 diniconazole_E CONF9 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1942.8845253237 38 38 38 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 -0.0486171940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410189 0.000000 5.192491 7.678664 0.000000 4.844854 8.302771 2.995381 0.000000 5.449289 9.261691 2.869917 1.367284 0.000000 6.475324 10.270817 4.906962 2.192496 2.258899 0.000000 6.438243 7.859867 2.493101 3.157391 3.645027 4.739145 0.000000 4.970274 6.977719 1.443214 2.498657 3.022195 4.551957 1.564659 0.000000 7.278174 7.951340 2.955786 4.590492 4.888712 6.207054 1.540464 2.494153 0.000000 7.301641 9.330417 3.003953 3.119861 3.194161 4.064658 1.539732 2.595128 2.500264 0.000000 6.684999 7.548598 3.827206 3.602098 4.488527 4.964302 1.537206 2.539339 2.504758 2.505824 0.000000 4.086551 6.947120 2.412366 1.432573 2.446810 3.588156 2.623847 1.516731 3.897602 3.281899 3.024105 0.000000 3.043535 6.034737 3.435204 2.357038 3.458266 4.265735 3.730150 2.562955 4.886910 4.564316 3.773782 1.338538 0.000000 2.747019 4.562576 4.050373 3.775379 4.814407 5.724509 4.318021 3.157020 5.142771 5.479792 4.213294 2.518973 1.472633 0.000000 5.568469 9.008899 4.297199 1.346395 2.214191 1.326195 3.939851 3.640852 5.466134 3.675217 3.974951 2.506040 3.075371 4.497289 0.000000 1.763627 4.005662 4.847093 4.771873 5.648211 6.658015 5.579457 4.264511 6.284198 6.716294 5.597454 3.629718 2.498980 1.403876 5.519567 0.000000 4.028172 4.016365 4.511412 4.536511 5.646402 6.467052 4.162685 3.391808 4.750404 5.530873 3.746284 3.203367 2.519256 1.401297 5.176783 2.390563 0.000000 6.353110 10.343870 4.142522 2.099449 1.320820 1.361870 4.520509 4.184995 5.838817 3.742075 5.159946 3.478182 4.367027 5.810127 2.103887 6.657879 6.634345 0.000000 2.703936 2.719588 5.843802 6.093428 6.974863 8.011893 6.485021 5.264081 6.964023 7.763408 6.411326 4.863163 3.790292 2.449928 6.837275 1.389754 2.786994 8.019977 0.000000 4.538247 2.728831 5.562529 5.905859 6.971780 7.849729 5.293357 4.572043 5.594185 6.746127 4.849392 4.545942 3.799870 2.441877 6.557160 2.775021 1.390089 7.998708 2.427110 0.000000 3.996149 1.761427 6.132868 6.549137 7.529010 8.513268 6.339013 5.367237 6.639686 7.752252 6.072981 5.210199 4.273385 2.801159 7.259014 2.384598 2.391449 8.590232 1.390212 1.389580 0.000000 4.717942 5.999233 2.017833 3.385299 4.017453 5.509195 2.149315 1.089613 2.588732 3.491604 2.795841 2.105985 2.646414 2.682220 4.481973 3.722405 2.664323 5.208656 4.512012 3.670585 4.465581 0.000000 8.288704 8.694545 3.965733 5.299562 5.596566 6.669166 2.173389 3.461976 1.093797 2.734158 2.726798 4.751881 5.756212 6.034223 6.000227 7.237167 5.511613 6.391132 7.883977 6.308992 7.451172 3.604130 0.000000 7.444504 8.432010 2.645577 4.833201 4.841872 6.438213 2.188854 2.760724 1.092580 2.748261 3.470811 4.239540 5.304833 5.618311 5.842724 6.629099 5.410203 5.843326 7.332576 6.233135 7.134737 2.943439 1.769077 0.000000 7.005579 7.041739 3.296811 5.060364 5.515368 6.871070 2.186908 2.710749 1.094589 3.468184 2.764144 4.092575 4.834637 4.769132 5.979813 5.830936 4.177641 6.561381 6.322842 4.812239 5.855166 2.339716 1.770857 1.772310 0.000000 8.324688 9.973912 3.952211 4.136734 4.217129 4.815641 2.157477 3.520705 2.653672 1.093847 2.773862 4.287722 5.519903 6.347364 4.508723 7.631139 6.219452 4.597943 8.607789 7.363627 8.466329 4.278021 2.427114 2.974775 3.677318 0.000000 7.388969 9.742755 2.656073 3.335946 2.968133 4.260488 2.194692 2.813182 2.810379 1.092196 3.474036 3.594026 4.929168 5.877911 4.081763 6.986917 6.085611 3.588453 8.060335 7.279388 8.165806 3.753146 3.170677 2.614333 3.812416 1.763438 0.000000 7.158943 9.582634 3.491346 2.558038 2.731794 3.080736 2.202212 2.958307 3.471208 1.091112 2.720767 3.114689 4.339804 5.453080 2.785192 6.700096 5.641173 2.984156 7.847874 6.949691 7.931613 3.941667 3.704723 3.793923 4.340026 1.758724 1.773143 0.000000 6.334674 7.672996 4.131569 3.048730 4.125359 4.202604 2.194209 2.797999 3.476345 2.811153 1.093716 2.694728 3.314694 3.977000 3.134704 5.374737 3.716287 4.632773 6.309953 4.947549 6.106946 3.199895 3.756391 4.341085 3.760550 3.229301 3.792194 2.585219 0.000000 6.471283 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6.299686 6.855123 2.814207 4.409813 3.174937 4.058137 3.843231 2.300840 3.125020 4.284121 4.669887 4.897156 4.254044 0.000000 5.650249 8.685919 4.948674 2.130796 3.240159 2.155521 4.226240 4.029233 5.758586 4.181869 3.858415 2.832582 3.071979 4.340539 1.077973 5.414493 4.873494 3.161198 6.655990 6.214377 6.974374 4.703913 6.227742 6.303789 6.157546 4.900772 4.790992 3.307825 2.846696 4.460196 4.472506 2.781266 4.650109 0.000000 4.886874 4.865010 4.403558 4.290932 5.449070 6.112479 3.472640 3.088256 4.109867 4.839838 2.789151 3.053204 2.727061 2.141655 4.822351 3.371585 1.080230 6.358288 3.866953 2.136427 3.369294 2.503646 4.736784 4.920183 3.617180 5.413084 5.531544 4.957660 2.814822 2.018790 3.693584 3.576818 5.003121 4.463022 0.000000 7.140793 11.306228 4.751013 3.139896 2.099300 2.154847 5.307282 5.027376 6.505921 4.343486 6.068600 4.466058 5.374107 6.800533 3.145488 7.579642 7.653347 1.078815 8.942614 9.004983 9.560873 6.069006 7.013672 6.374218 7.301810 5.102229 3.986564 3.664506 5.610976 6.958878 6.537438 5.226483 3.825185 4.174498 7.389179 0.000000 2.831175 2.865342 6.605789 6.906474 7.699778 8.775737 7.470017 6.176381 7.918734 8.713616 7.468393 5.744592 4.652250 3.426901 7.657920 2.153635 3.868450 8.736668 1.081467 3.408722 2.157727 5.445959 8.867737 8.210145 7.271382 9.590399 8.940698 8.791051 7.353737 6.849222 8.499811 4.883945 7.186914 7.512899 4.948414 9.612062 0.000000 5.620257 2.875342 6.171580 6.617041 7.702208 8.516086 5.570040 5.116719 5.687165 7.063226 4.965921 5.270389 4.669773 3.419474 7.214072 3.857048 2.151947 8.708262 3.407100 1.082066 2.154145 4.188419 6.256740 6.413361 4.813846 7.542228 7.671845 7.336872 5.189451 3.949007 5.675862 5.421794 6.950936 6.810792 2.466634 9.721582 4.302940 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9082,-2.8692,.753;5.6233,.9662,-.1178;-1.7174,.5936,2.1042;-2.4373,-1.0143,-.3183;-3.3159,-1.3204,.6836;-4.1548,-1.9374,-1.3209;-2.1504,2.0934,.1603;-1.2983,.9284,.7644;-1.8791,3.3401,1.0237;-3.6643,1.8126,.1684;-1.7003,2.3774,-1.2818;-1.1993,-.3422,-.058;-.0884,-.944,-.5001;1.2948,-.4498,-.3944;-2.9626,-1.3854,-1.5012;2.3059,-1.2639,.1403;1.6785,.8159,-.8574;-4.3236,-1.8682,.0288;3.6286,-.8483,.2357;2.9924,1.2629,-.7788;3.9518,.4216,-.2286;-.283,1.3072,.8775;-2.4132,4.2025,.6146;-2.2148,3.1915,2.0527;-.8114,3.5804,1.0427;-4.1942,2.7255,-.1184;-4.0192,1.5236,1.16;-3.9496,1.0366,-.5435;-1.8146,1.5006,-1.9254;-.6569,2.6995,-1.3175;-2.3079,3.1838,-1.7026;-.2041,-1.921,-.9603;-2.5056,.0299,2.0386;-2.4549,-1.2253,-2.4386;.9311,1.4531,-1.3072;-5.201,-2.2329,.5397;4.3819,-1.4949,.6645;3.262,2.244,-1.147; 0.4234884 0.1497938 0.1239216 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= 988 RedAO= T EigKep= 1.07D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 6.69D-07 NBFU= 984 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= 1094 1094 1094 1094 1094 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01837560806 -1742.07780273298 -0.059427124922 -1742.07772642825 0.000076304732 -1742.07816235520 -0.000435926950 -1742.07820496709 -0.000042611897 -1742.07820870470 -0.000003737609 -1742.07820962105 -0.000000916349 -1742.07820964785 -0.000000026801 -1742.07820965391 -0.000000006053 -1742.07820965412 -0.000000000217 -1742.07820965418 -0.000000000052 -1742.07820965391 0.000000000266 -1742.07820965 12 1.735996715160e+03 -7.982792036636e+03 2.561873453724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. 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6.52019 6.54523 6.67750 7.09522 7.11623 7.14602 7.16485 7.18319 7.18753 7.19454 7.23689 7.25072 7.26300 7.26908 7.27519 7.28490 7.29105 7.30299 7.33914 7.34367 7.36119 7.36223 7.36930 7.37737 7.39991 7.41123 7.41588 7.42904 7.43481 7.44796 7.45651 7.48118 7.51980 7.55490 7.57084 7.58161 7.61024 7.62526 7.64088 7.65476 7.67038 7.68562 7.72106 7.76120 7.79420 7.81645 7.83434 7.84660 7.86207 7.88571 7.90294 7.91020 7.93518 7.95636 7.96318 7.98648 8.01083 8.01981 8.02657 8.03848 8.04000 8.13144 8.16587 8.23249 8.24459 8.25226 8.28716 8.32898 8.37080 8.40077 8.41361 8.43787 8.50875 8.58894 8.70050 8.75346 8.82344 8.89773 9.34032 10.02379 10.07903 10.20413 10.44271 10.51793 10.55014 10.56566 10.57755 10.68531 10.70510 10.78084 10.91848 10.98300 11.09687 11.30253 11.49459 12.29028 14.46551 14.52589 14.57041 14.87351 15.08230 24.02280 24.33160 24.42805 24.43460 24.45178 24.50189 24.54094 24.91303 24.97157 24.99276 25.14679 25.33205 25.39426 25.72445 25.78525 26.01997 26.14444 27.01523 27.22156 28.10498 28.36724 36.19107 36.21850 36.32244 50.29260 216.02973 216.09986 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 Cl Cl O N N N C 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 -0.456175 -0.327766 -0.808034 -0.199016 -0.712669 -0.950880 -0.666800 0.845932 -0.280666 -0.614370 -0.424550 0.199279 -0.411219 0.801106 0.398318 0.757440 -0.292488 0.496163 -0.758354 -0.928229 1.225342 0.174257 0.154794 0.153085 0.158886 0.157524 0.159463 0.151516 0.168484 0.182707 0.151248 0.181553 0.314425 0.240128 0.213164 0.205951 0.169370 0.171082 -0.00000 0.8434 2.6250 -3.9606 4.8258 -154.3451 -139.6033 -147.0796 -6.0232 -3.1112 -5.8751 -7.3357 7.4060 -0.0703 -6.0232 -3.1112 -5.8751 -3.1580 17.8825 -13.6893 15.1968 9.3430 53.6888 18.7706 -2.3285 0.8952 18.9831 -8360.0973 -2665.9130 -842.9018 -157.4300 -241.1441 -22.4793 -63.9944 2.9280 -23.2594 -1794.2982 -1557.3436 -602.0518 -156.0504 -57.8161 -18.6581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_E CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0782097 RMSD=5.129e-09 Dipole=0.5096954,0.0388589,-1.8285131 Quadrupole=-6.103585,0.8368054,5.2667796,-4.095479,-1.0574556,-4.8763531 PG=C01[X(C15H17Cl2N3O1)] 0 1.4829636671 -2.1692445597 2.2466517823 0 5.6464727139 0.3458179019 -0.1218484432 0 -1.7700643984 1.7600712498 1.2769877552 0 -2.5744191753 -0.8135163918 -0.0276067762 0 -3.5211338147 -0.4825523191 0.9017261359 0 -4.3459751868 -1.9869822393 -0.5676114015 0 -1.9504677783 2.0541842693 -1.1921220714 0 -1.2627825526 1.3129881937 0.0019785773 0 -1.5716317167 3.5425404132 -1.0725019719 0 -3.4857600153 1.9377491094 -1.182392939 0 -1.4142269638 1.5082375412 -2.5253098289 0 -1.2783851965 -0.2031924695 -0.0357786288 0 -0.2276703319 -1.0316399126 0.0010582185 0 1.1980081772 -0.6643846701 -0.0337674524 0 -3.091878653 -1.7048943276 -0.8938972911 0 2.0866902739 -1.1559430086 0.9355017407 0 1.7428248704 0.1396158631 -1.0439109257 0 -4.5586752523 -1.2111252674 0.5312486014 0 3.4436767646 -0.85606689 0.9266362931 0 3.0953537648 0.45805909 -1.0839871797 0 3.9290893169 -0.044506348 -0.0923998615 0 -0.2157932612 1.6147461047 -0.0015947513 0 -1.9863147106 4.1035406822 -1.914944097 0 -1.9624943993 3.9792176979 -0.1504013268 0 -0.4849339265 3.6735172027 -1.0801565892 0 -3.8953528316 2.605048364 -1.9462304711 0 -3.9104391888 2.2370444571 -0.2216843416 0 -3.8303691829 0.9292840879 -1.4164179273 0 -1.6033207442 0.4364138944 -2.6332540654 0 -0.3401279902 1.6819447422 -2.6238904213 0 -1.907837151 2.0211832691 -3.3557241206 0 -0.4369202141 -2.0927478427 0.1008450942 0 -2.6147750341 1.308341571 1.4374204513 0 -2.5326047973 -2.0973686941 -1.7276857036 0 1.0921326439 0.5046219718 -1.8251074987 0 -5.4916568377 -1.186110603 1.0723232845 0 4.100035621 -1.2404804875 1.6953945629 0 3.4904781203 1.0786225626 -1.8774889866