Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization etaconazole_RS CONF63 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,.3798,-2.1522;4.241,-3.6179,-.4182;-1.2631,.191,-.5325;-1.1563,-.304,1.6445;-.8903,2.5255,.9474;-1.6189,2.7555,2.0428;-2.3674,3.9924,.3242;-.3969,.1393,.5619;-2.4485,-.5542,-.2483;-2.1437,-1.1715,1.1136;.1471,1.533,.895;.7744,-.8032,.283;-3.6676,.3489,-.2523;-3.9072,1.035,-1.5869;1.5159,-.7647,-.897;1.1607,-1.7297,1.2462;2.5815,-1.6233,-1.1206;2.218,-2.6021,1.0494;-1.3581,3.2542,-.066;2.9183,-2.5415,-.1417;-2.4843,3.6391,1.6185;-2.5627,-1.3303,-1.0109;-2.9986,-1.1794,1.7889;-1.765,-2.1946,1.0212;.8744,1.8492,.1501;.6629,1.5041,1.8536;-3.5811,1.0881,.55;-4.5325,-.2728,-.0044;-3.067,1.6646,-1.8782;-4.0685,.3052,-2.3826;-4.7915,1.671,-1.5419;.6247,-1.7788,2.1835;3.1372,-1.5734,-2.0465;2.4856,-3.3134,1.8179;-.9208,3.2343,-1.0514;-3.2296,4.0577,2.2764; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615298/Gau-28719.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615298/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF63 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7324 1.7275 1.3967 1.4287 1.3947 1.4176 1.3356 1.4367 1.333 1.3075 1.3099 1.3467 1.5327 1.5291 1.526 1.5171 1.094 1.0895 1.0948 1.088 1.0888 1.3942 1.3912 1.5197 1.0943 1.0936 1.0896 1.0917 1.0901 1.3866 1.3848 1.0809 1.3838 1.081 1.3831 1.0808 1.0782 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.8366 106.4401 122.8753 109.7483 127.1139 102.2004 101.8501 106.4021 110.9012 110.7917 108.2718 111.2687 109.1608 102.8747 110.8386 108.5431 113.8029 110.8483 109.6665 103.0513 108.5965 111.2552 113.5401 111.827 108.477 112.3222 107.8645 109.1614 110.6557 109.5974 107.0826 123.009 119.7972 117.1748 113.4378 109.6739 107.2519 110.5665 109.3263 106.2829 111.9651 111.1951 110.798 107.7783 107.4276 107.4735 121.7931 116.3196 121.8773 122.2184 119.5312 118.2503 118.9394 120.2999 120.7607 118.7768 120.17 121.0531 110.6118 122.8431 126.5212 119.1175 119.8801 121.0015 115.574 121.4408 122.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -15.9263 -133.4592 105.1538 -4.8147 117.1892 -122.3136 31.711 150.9746 -89.063 -33.7927 -154.4941 86.187 -175.3829 -0.8883 85.2041 -152.5889 -36.5662 -88.2941 33.9128 149.9356 1.3333 179.6627 175.5342 -6.1365 0.1921 -179.0968 -1.1103 -179.3638 0.5679 179.8448 47.8137 -72.7957 169.3352 -68.5716 170.819 52.9499 170.1545 49.545 -68.324 47.6851 -133.9465 165.8442 -15.7874 -74.7215 103.6469 23.1927 140.4547 -96.3926 -96.7847 20.4773 143.6299 139.0492 -103.6888 19.4639 60.6073 -63.5608 -178.5736 175.9786 51.8105 -63.2023 -59.2203 176.6117 61.5988 0.6253 179.4288 -177.7831 1.0204 -179.6605 0.3255 -1.1985 178.7875 -60.1238 60.5079 179.966 63.5581 -175.8102 -56.3521 -179.7663 -59.1346 60.3235 178.7114 -1.3265 -0.1541 179.808 0.5 -179.5892 -179.4861 0.4247 179.7507 -0.5939 -0.2113 179.4442 -179.9203 0.4268 0.1697 -179.4831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2041.6153049343 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.36D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.29D-07 NBFU= 565 Berny optimization. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00507 0.00521 0.00803 0.01038 0.01268 0.01539 0.01543 0.02203 0.02204 0.02256 0.02277 0.02288 0.02301 0.02303 0.02319 0.02589 0.02664 0.02706 0.03670 0.03727 0.03898 0.04460 0.04912 0.04942 0.05048 0.05320 0.05587 0.05630 0.05710 0.05878 0.07267 0.07799 0.08459 0.09617 0.10059 0.10998 0.11101 0.11474 0.12261 0.13150 0.15623 0.15834 0.15896 0.15996 0.16000 0.16001 0.16007 0.16024 0.16061 0.17201 0.19002 0.20232 0.22106 0.22318 0.22438 0.23375 0.24367 0.24759 0.25003 0.25181 0.25658 0.26990 0.28491 0.29298 0.30424 0.30600 0.31708 0.32473 0.34198 0.34265 0.34337 0.34417 0.34620 0.34787 0.34845 0.34937 0.34994 0.35095 0.35662 0.35814 0.35904 0.36012 0.36160 0.36198 0.37344 0.39735 0.40584 0.40683 0.43586 0.44869 0.45429 0.47930 0.48408 0.48866 0.49788 0.51071 0.53472 0.55014 0.57092 0.60597 0.62829 -1.80646136e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33896 3.32907 2.68484 2.75376 2.66936 2.71971 2.57541 2.74180 2.53990 2.49630 2.50668 2.57540 2.91037 2.91103 2.88960 2.87671 2.06490 2.05721 2.06701 2.05483 2.05738 2.64790 2.64226 2.88805 2.06901 2.07049 2.06462 2.06905 2.06592 2.63204 2.62751 2.04386 2.62394 2.04371 2.62359 2.04477 2.03687 2.03876 1.91381 1.85765 2.14041 1.91091 2.22906 1.79029 1.79076 1.85097 1.93746 1.93415 1.88257 1.94394 1.91357 1.79228 1.92514 1.87111 1.99642 1.94279 1.92788 1.79872 1.88188 1.92248 1.98207 1.95283 1.92070 1.96994 1.88146 1.89919 1.91918 1.89507 1.89782 2.16320 2.07668 2.04304 1.97188 1.89841 1.87069 1.93212 1.91839 1.86853 1.94131 1.93507 1.93562 1.88419 1.88132 1.88406 2.13413 2.01925 2.12976 2.13517 2.07075 2.07725 2.07020 2.10286 2.11013 2.06821 2.10458 2.11039 1.92742 2.14089 2.21467 2.07481 2.08853 2.11984 2.00525 2.12442 2.15346 -0.24034 -2.28062 1.87175 -0.13463 2.00016 -2.18315 0.54428 2.62108 -1.56148 -0.61733 -2.71827 1.46873 -3.07698 -0.01019 1.53389 -2.62632 -0.57097 -1.51852 0.60446 2.65980 0.01708 3.13841 3.07903 -0.08283 0.00029 -3.13049 -0.01563 -3.13589 0.00952 3.14009 0.89566 -1.20586 3.00287 -1.12515 3.05651 0.98206 3.03842 0.93690 -1.13755 0.87860 -2.28836 2.93479 -0.23218 -1.26612 1.85010 0.44910 2.47992 -1.61586 -1.63675 0.39406 2.58147 2.44602 -1.80635 0.38106 1.05908 -1.09370 -3.10832 3.06871 0.91594 -1.09868 -1.00631 3.12410 1.10948 0.00348 3.13403 -3.11319 0.01736 -3.13580 0.01157 -0.01784 3.12953 -1.05144 1.04535 3.13821 1.08257 -3.10383 -1.01097 -3.14000 -1.04321 1.04965 3.12570 -0.01386 -0.00554 3.13809 0.00642 -3.13508 -3.14097 0.00071 3.13845 -0.00677 -0.00518 3.13278 -3.13889 0.00636 0.00261 -3.13533 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 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0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00022 0.00022 0.00009 -0.00027 -0.00014 -0.00026 -0.00007 0.00013 0.00007 -0.00012 -0.00024 -0.00018 -0.00003 0.00015 -0.00017 0.00007 -0.00008 -0.00038 -0.00014 -0.00030 -0.00011 -0.00004 0.00007 0.00014 -0.00015 -0.00006 0.00002 -0.00005 0.00008 -0.00001 0.00019 0.00003 0.00011 0.00012 -0.00004 0.00005 0.00024 0.00008 0.00017 -0.00021 -0.00012 -0.00030 -0.00021 -0.00044 -0.00035 0.00022 0.00035 0.00024 0.00011 0.00023 0.00013 0.00020 0.00032 0.00022 0.00011 0.00005 0.00005 0.00017 0.00011 0.00010 0.00016 0.00009 0.00009 -0.00007 -0.00006 -0.00016 -0.00015 -0.00000 -0.00000 0.00008 0.00009 0.00006 0.00007 0.00005 0.00017 0.00018 0.00017 0.00010 0.00011 0.00009 0.00014 0.00010 0.00012 0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00006 0.00008 -0.00011 0.00014 -0.00006 0.00006 0.00004 0.00011 0.00014 0.00006 0.00008 -0.00022 -0.00003 0.00009 0.00006 -0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00004 0.00007 0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00017 0.00004 -0.00019 -0.00000 0.00006 0.00002 -0.00012 0.00008 0.00012 0.00003 -0.00012 0.00005 0.00007 -0.00000 -0.00019 -0.00009 0.00017 0.00003 -0.00015 -0.00008 -0.00015 0.00011 0.00021 0.00001 0.00002 0.00001 -0.00030 0.00006 0.00021 -0.00011 0.00004 0.00007 0.00009 -0.00011 -0.00014 0.00005 0.00001 0.00009 -0.00009 -0.00004 0.00002 0.00004 0.00005 0.00004 -0.00003 0.00011 -0.00008 -0.00001 -0.00009 0.00010 0.00006 -0.00003 -0.00003 -0.00004 0.00006 -0.00002 -0.00005 -0.00005 0.00009 -0.00002 0.00002 -0.00000 -0.00005 0.00002 0.00002 0.00017 0.00008 0.00026 -0.00006 -0.00023 0.00002 -0.00019 -0.00026 -0.00031 0.00016 0.00038 0.00026 0.00008 0.00029 0.00014 -0.00021 0.00005 -0.00012 -0.00047 -0.00021 0.00006 -0.00017 0.00030 0.00007 -0.00056 0.00010 -0.00038 -0.00013 0.00060 -0.00008 -0.00003 0.00014 0.00003 -0.00006 0.00012 0.00000 -0.00010 0.00007 -0.00004 -0.00009 -0.00006 -0.00000 0.00003 0.00009 0.00012 -0.00003 -0.00026 -0.00000 -0.00004 -0.00028 -0.00001 -0.00005 -0.00028 -0.00002 0.00033 0.00028 0.00030 0.00032 0.00026 0.00029 0.00019 0.00013 0.00016 0.00018 0.00027 0.00015 0.00024 -0.00008 -0.00007 -0.00005 -0.00004 0.00015 0.00011 0.00013 0.00011 0.00007 0.00010 0.00026 0.00021 0.00024 -0.00019 -0.00012 -0.00027 -0.00021 -0.00010 -0.00001 -0.00011 -0.00002 0.00004 0.00012 -0.00002 0.00005 0.00014 0.00007 0.00005 -0.00002 -0.00003 -0.00003 0.00008 -0.00010 0.00007 -0.00007 -0.00001 0.00001 0.00007 0.00009 0.00003 0.00004 -0.00012 -0.00003 0.00003 0.00005 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00005 0.00005 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00011 0.00004 -0.00012 0.00000 0.00005 0.00002 0.00009 -0.00001 0.00003 -0.00003 -0.00009 0.00000 0.00014 -0.00001 -0.00008 -0.00008 0.00004 0.00001 -0.00007 -0.00007 -0.00006 0.00005 0.00012 0.00007 0.00003 -0.00004 -0.00014 -0.00001 0.00010 -0.00003 -0.00003 0.00006 0.00004 0.00000 -0.00013 0.00007 -0.00003 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00003 0.00007 -0.00009 -0.00000 -0.00006 0.00006 0.00008 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00008 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00038 0.00030 0.00036 -0.00034 -0.00037 -0.00024 -0.00026 -0.00013 -0.00024 0.00004 0.00014 0.00008 0.00005 0.00044 -0.00003 -0.00014 -0.00003 -0.00050 -0.00062 -0.00050 -0.00005 -0.00021 0.00037 0.00022 -0.00071 0.00005 -0.00035 -0.00018 0.00068 -0.00009 0.00015 0.00017 0.00014 0.00007 0.00008 0.00005 0.00014 0.00016 0.00013 -0.00031 -0.00018 -0.00031 -0.00018 -0.00036 -0.00023 0.00019 0.00008 0.00024 0.00006 -0.00005 0.00011 0.00015 0.00004 0.00020 0.00045 0.00033 0.00035 0.00049 0.00037 0.00039 0.00034 0.00023 0.00025 0.00011 0.00021 -0.00002 0.00009 -0.00008 -0.00007 0.00004 0.00005 0.00021 0.00017 0.00018 0.00029 0.00025 0.00027 0.00036 0.00032 0.00034 -0.00005 -0.00003 -0.00015 -0.00013 -0.00010 -0.00002 -0.00011 -0.00003 -0.00000 0.00009 -0.00003 0.00006 0.00013 0.00003 0.00004 -0.00005 3.33893 3.32904 2.68493 2.75366 2.66943 2.71963 2.57541 2.74180 2.53997 2.49639 2.50671 2.57544 2.91025 2.91100 2.88963 2.87676 2.06490 2.05721 2.06703 2.05486 2.05737 2.64792 2.64221 2.88809 2.06902 2.07047 2.06459 2.06905 2.06592 2.63200 2.62753 2.04385 2.62395 2.04371 2.62359 2.04477 2.03685 2.03875 1.91381 1.85767 2.14052 1.91094 2.22894 1.79029 1.79080 1.85099 1.93755 1.93415 1.88260 1.94391 1.91348 1.79228 1.92528 1.87110 1.99633 1.94271 1.92792 1.79873 1.88180 1.92241 1.98201 1.95288 1.92082 1.97001 1.88149 1.89914 1.91904 1.89506 1.89792 2.16317 2.07665 2.04310 1.97192 1.89841 1.87057 1.93219 1.91835 1.86857 1.94127 1.93505 1.93564 1.88420 1.88135 1.88408 2.13415 2.01932 2.12967 2.13516 2.07069 2.07732 2.07028 2.10282 2.11008 2.06820 2.10462 2.11037 1.92738 2.14085 2.21475 2.07481 2.08856 2.11981 2.00521 2.12444 2.15348 -0.23995 -2.28032 1.87210 -0.13497 1.99980 -2.18340 0.54402 2.62095 -1.56172 -0.61729 -2.71813 1.46881 -3.07692 -0.00975 1.53386 -2.62646 -0.57100 -1.51903 0.60384 2.65930 0.01703 3.13820 3.07940 -0.08261 -0.00042 -3.13044 -0.01598 -3.13607 0.01020 3.14001 0.89582 -1.20569 3.00301 -1.12508 3.05659 0.98211 3.03857 0.93706 -1.13742 0.87829 -2.28854 2.93448 -0.23236 -1.26648 1.84987 0.44929 2.48000 -1.61562 -1.63669 0.39402 2.58159 2.44617 -1.80631 0.38126 1.05952 -1.09337 -3.10797 3.06920 0.91631 -1.09829 -1.00597 3.12432 1.10972 0.00358 3.13424 -3.11321 0.01744 -3.13587 0.01150 -0.01780 3.12958 -1.05124 1.04552 3.13839 1.08286 -3.10357 -1.01070 -3.13964 -1.04289 1.04999 3.12564 -0.01389 -0.00569 3.13796 0.00632 -3.13510 -3.14108 0.00069 3.13845 -0.00668 -0.00521 3.13285 -3.13877 0.00639 0.00265 -3.13538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001799 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.947041e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7617 1.4208 1.4572 1.4126 1.4392 1.3628 1.4509 1.3441 1.321 1.3265 1.3628 1.5401 1.5405 1.5291 1.5223 1.0927 1.0886 1.0938 1.0874 1.0887 1.4012 1.3982 1.5283 1.0949 1.0957 1.0925 1.0949 1.0932 1.3928 1.3904 1.0816 1.3885 1.0815 1.3883 1.082 1.0779 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.653 106.4357 122.6365 109.4869 127.7156 102.5759 102.6029 106.0525 111.0085 110.8188 107.8635 111.3794 109.6396 102.69 110.3026 107.2065 114.3863 111.3137 110.4597 103.059 107.8236 110.1502 113.5642 111.8888 110.0479 112.869 107.7995 108.8154 109.9611 108.5795 108.7369 123.9421 118.9853 117.0576 112.9802 108.7707 107.1828 110.7024 109.9154 107.0586 111.229 110.8716 110.9029 107.9559 107.7917 107.9489 122.2764 115.6948 122.0261 122.336 118.6454 119.0178 118.6138 120.4848 120.9013 118.4998 120.5838 120.9164 110.4333 122.6638 126.8913 118.8777 119.6641 121.4578 114.8921 121.7206 123.3842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -13.7703 -130.6698 107.2431 -7.7137 114.6009 -125.0855 31.1849 150.1766 -89.4661 -35.3706 -155.7456 84.1521 -176.2979 -0.5838 87.8854 -150.4768 -32.7142 -87.005 34.6328 152.3955 0.9786 179.8175 176.4155 -4.7456 0.0165 -179.3638 -0.8953 -179.6732 0.5454 179.9141 51.3178 -69.0907 172.052 -64.4663 175.1252 56.2679 174.0888 53.6804 -65.1769 50.3401 -131.1136 168.1508 -13.3029 -72.5434 106.0029 25.7316 142.0887 -92.5818 -93.7791 22.578 147.9076 140.1464 -103.4965 21.833 60.6808 -62.6642 -178.0934 175.8243 52.4794 -62.9498 -57.6574 178.9976 63.5684 0.1992 179.5665 -178.3729 0.9944 -179.6678 0.6631 -1.022 179.3089 -60.2432 59.8939 179.806 62.0266 -177.8363 -57.9242 -179.9088 -59.7718 60.1404 179.0891 -0.7943 -0.3172 179.7993 0.3678 -179.6269 -179.9643 0.041 179.8202 -0.3878 -0.2968 179.4952 -179.8453 0.3643 0.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456296895 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 0 313.0746999999998 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C14H15Cl2N3O2 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 0 313.0746999999998 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0.5397993 0.1458395 0.1438121 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.48D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.75D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 1.24696139e+00 1.15660737e+00 2.02668845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000849097 0.009567810 -0.012805768 0.011801717 -0.009649300 -0.002458420 -0.001507781 0.006879050 -0.013366164 -0.000881892 0.002179389 0.015515061 0.009768895 -0.004848334 -0.006503348 -0.001110277 -0.004391200 0.018305056 -0.009888369 0.010196211 -0.005256681 0.015425404 0.002164634 0.001639612 -0.011397955 -0.007615761 0.000230421 -0.009385267 -0.010539898 0.000345489 0.008927806 0.000889708 0.000787120 0.000426951 -0.001047568 0.000798974 -0.003474762 0.001334122 0.002064006 -0.000861546 0.001744804 -0.003093447 0.001834681 -0.003994690 0.004536262 -0.001627192 -0.001002737 0.005004473 0.002740837 -0.000549377 -0.004408151 0.000140741 -0.002611729 0.004242967 0.007576579 -0.000496055 -0.015247095 -0.005939654 0.005039820 0.000974501 -0.013872652 0.008380379 0.009425973 0.001099414 0.000405157 -0.000638473 0.000039490 0.001426640 0.000081318 0.002223379 0.000498789 -0.000318431 -0.001233042 -0.000690373 -0.001184218 -0.001277279 -0.001868775 0.000852098 0.002182462 0.000699572 0.000473466 -0.000843385 -0.001526468 0.000445904 0.002280647 0.000928277 0.000150290 0.000108973 -0.001916441 -0.001379840 -0.001857933 0.001419577 0.000227745 -0.001705769 0.000932704 -0.000059456 0.000379410 -0.000014860 -0.000395994 0.000732702 -0.000924727 0.000439232 0.000388372 -0.001000119 0.000170292 -0.000364609 0.000001767 0.000405225 0.018305056 0.005559319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93933919341 -1777.93935381573 -0.000014622321 -1777.93935369944 0.000000116298 -1777.93935399933 -0.000000299898 -1777.93935400254 -0.000000003207 -1777.93935400422 -0.000000001677 -1777.93935400440 -0.000000000185 -1777.93935400441 -0.000000000013 -1777.93935400442 -0.000000000003 -1777.93935400 9 1.772213420165e+03 -8.224818336082e+03 2.654826085046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT83035.600S 2021-08-27T13:27:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.443167 0.374754 0.116031 -0.079275 0.294812 -0.206066 -0.237912 -0.246071 0.376306 -0.341080 -0.904291 0.290188 -0.335263 -0.669173 -0.571651 -0.517383 -0.151928 -0.831990 -0.023646 0.528401 -0.073537 0.175445 0.198463 0.195834 0.243625 0.222104 0.168104 0.161340 0.158888 0.151413 0.159268 0.177791 0.194357 0.185526 0.203050 0.170399 -0.00000 -101.56469 -101.56308 -19.15042 -19.14108 -14.40704 -14.34649 -14.31489 -10.30502 -10.25674 -10.25207 -10.24192 -10.22651 -10.22451 -10.22411 -10.22144 -10.20839 -10.20167 -10.19506 -10.19434 -10.16220 -10.15112 -9.47925 -9.47799 -7.24377 -7.24258 -7.23417 -7.23375 -7.23293 -7.23229 -1.11044 -1.08735 -1.01041 -0.91848 -0.91406 -0.88302 -0.85594 -0.83975 -0.81268 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0.93212 0.93788 0.94454 0.95857 0.96537 0.97033 0.98103 0.99030 1.00008 1.00215 1.01126 1.01512 1.02295 1.03143 1.05214 1.05927 1.06381 1.07733 1.08003 1.09231 1.10464 1.12118 1.13501 1.14916 1.16129 1.16697 1.17620 1.18807 1.19609 1.20974 1.22891 1.24048 1.24533 1.25551 1.27128 1.27876 1.28508 1.29730 1.31386 1.32080 1.32814 1.33771 1.35727 1.36541 1.37196 1.39146 1.40488 1.41293 1.43246 1.44273 1.44980 1.47525 1.48301 1.49641 1.50620 1.51898 1.52829 1.54245 1.54993 1.55209 1.56303 1.57380 1.58073 1.59185 1.60148 1.60669 1.61570 1.61781 1.62591 1.64835 1.65556 1.66696 1.67218 1.68368 1.69051 1.69329 1.70044 1.70714 1.71481 1.72355 1.73010 1.74213 1.75295 1.75977 1.76844 1.77495 1.78547 1.79142 1.79569 1.80079 1.82046 1.82370 1.83155 1.85810 1.86397 1.87256 1.88160 1.88755 1.90669 1.91346 1.92194 1.92480 1.94172 1.95222 1.95806 1.97843 1.98665 1.99316 2.01405 2.01508 2.02345 2.03927 2.06236 2.07408 2.08009 2.09341 2.11357 2.11925 2.14588 2.15631 2.19635 2.20156 2.21822 2.22855 2.23432 2.25141 2.26007 2.26912 2.27836 2.28704 2.30632 2.31092 2.31723 2.32896 2.34520 2.36292 2.36941 2.38067 2.39929 2.40401 2.41324 2.43500 2.45307 2.46034 2.47168 2.50337 2.51091 2.52554 2.52926 2.55213 2.55300 2.56262 2.57539 2.58810 2.59659 2.61049 2.61887 2.62966 2.63814 2.64452 2.65783 2.66149 2.67367 2.68666 2.70220 2.70716 2.72128 2.73025 2.73874 2.74706 2.75024 2.76813 2.77875 2.79622 2.80104 2.80883 2.81193 2.82308 2.83076 2.84492 2.85094 2.86859 2.88488 2.89103 2.90474 2.91024 2.91311 2.94230 2.94650 2.95293 2.96820 2.98387 3.00673 3.02526 3.04835 3.06578 3.09280 3.10108 3.10749 3.13286 3.13852 3.16433 3.17843 3.19153 3.20697 3.21669 3.22930 3.24644 3.28779 3.31715 3.36060 3.41851 3.43070 3.46066 3.51703 3.53072 3.55951 3.58204 3.66719 3.67805 3.68017 3.78659 3.80735 3.81052 3.82507 3.83723 3.84045 3.85665 3.86161 3.89868 3.95304 4.00307 4.01072 4.04639 4.07880 4.11321 4.15120 4.16044 4.19132 4.23641 4.27453 4.30564 4.39534 4.46884 4.65357 4.81255 4.82832 5.10267 5.21290 5.28426 5.43679 5.43745 5.53064 5.55339 5.77628 9.76900 9.83628 23.48171 23.74327 23.84020 23.87027 23.88776 23.90649 23.91821 23.94044 23.94708 23.97283 24.01225 24.03697 24.06773 24.15507 25.82680 25.93129 26.10871 26.36826 26.58355 26.75630 35.49339 35.54184 35.68069 49.97232 50.00935 215.75980 215.84068 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.463509 0.387848 0.056070 -0.081663 0.313225 -0.232846 -0.239213 -0.219142 0.380154 -0.328403 -0.907644 0.316606 -0.331459 -0.644925 -0.590530 -0.496394 -0.174935 -0.839411 -0.070507 0.492521 -0.050050 0.177664 0.202527 0.199953 0.238805 0.222116 0.164401 0.162720 0.157189 0.151745 0.160058 0.183527 0.198102 0.188827 0.211451 0.178104 -0.00000 1.15049163e+00 1.23049376e+00 3.50679052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9243 3.1276 0.8913 4.3735 -162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033 -19.3566 17.4242 1.9324 -7.5500 -6.4106 2.2033 41.9824 27.6931 17.0903 5.2508 54.3678 -1.8017 13.0721 4.4277 7.9197 -14.1618 -8455.2301 -1328.8217 -1384.3597 -297.6944 124.4541 -52.5568 -22.6108 -35.5412 -4.1791 -1561.0497 -1482.1316 -438.3645 -55.4059 -37.3489 7.1062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.939354 3.332E-9 1.824E-5 3.8925933,-5.3212262,1.4286329,13.9595078,0.4564471,-5.2507676 C01 [X(C14H15Cl2N3O2)] 0.055603 -1.7192091 0.0441604 -0.000011468 -0.000011607 0.000001296 -0.000002839 -0.000006264 -0.000001525 -0.000035627 -0.000036286 -0.000009470 -0.000021058 -0.000033322 0.000011027 -0.000019506 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-0.000003126 0.000012192 -0.000003883 -0.000008712 -0.000013699 -0.000001599 0.000004061 0.000004983 0.000002356 0.000002612 -0.000007552 -0.000003695 0.000010159 0.000009568 -0.000009596 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3079,.368,-2.2147;4.3076,-3.6798,-.3196;-1.265,.1499,-.6039;-1.1501,-.2872,1.6141;-.9183,2.5344,.9301;-1.5589,2.787,2.1062;-2.4793,3.9905,.4263;-.3807,.1372,.508;-2.4866,-.5695,-.2668;-2.1521,-1.1801,1.0946;.1437,1.5529,.8127;.8063,-.8109,.2527;-3.674,.383,-.2538;-3.9173,1.0519,-1.6062;1.5951,-.7827,-.905;1.152,-1.7436,1.2354;2.6658,-1.654,-1.0906;2.214,-2.6276,1.0809;-1.4893,3.2497,-.0541;2.9578,-2.5713,-.09;-2.4813,3.6625,1.7491;-2.626,-1.3432,-1.0257;-2.9903,-1.1806,1.7891;-1.7436,-2.1903,.9991;.8122,1.8797,.0197;.6994,1.523,1.7484;-3.5145,1.1343,.5265;-4.5542,-.2009,.0375;-3.0508,1.6395,-1.9185;-4.1151,.3043,-2.3812;-4.7778,1.7246,-1.5595;.5672,-1.7798,2.1445;3.2562,-1.6126,-1.9958;2.4529,-3.3422,1.8575;-1.1458,3.2122,-1.0751;-3.1699,4.0847,2.4643; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization etaconazole_RS CONF63 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3079,.368,-2.2147;4.3076,-3.6798,-.3196;-1.265,.1499,-.6039;-1.1501,-.2872,1.6141;-.9183,2.5344,.9301;-1.5589,2.787,2.1062;-2.4793,3.9905,.4263;-.3807,.1372,.508;-2.4866,-.5695,-.2668;-2.1521,-1.1801,1.0946;.1437,1.5529,.8127;.8063,-.8109,.2527;-3.674,.383,-.2538;-3.9173,1.0519,-1.6062;1.5951,-.7827,-.905;1.152,-1.7436,1.2354;2.6658,-1.654,-1.0906;2.214,-2.6276,1.0809;-1.4893,3.2497,-.0541;2.9578,-2.5713,-.09;-2.4813,3.6625,1.7491;-2.626,-1.3432,-1.0257;-2.9903,-1.1806,1.7891;-1.7436,-2.1903,.9991;.8122,1.8797,.0197;.6994,1.523,1.7484;-3.5145,1.1343,.5265;-4.5542,-.2009,.0375;-3.0508,1.6395,-1.9185;-4.1151,.3043,-2.3812;-4.7778,1.7246,-1.5595;.5672,-1.7798,2.1445;3.2562,-1.6126,-1.9958;2.4529,-3.3422,1.8575;-1.1458,3.2122,-1.0751;-3.1699,4.0847,2.4643; Optimization etaconazole_RS CONF63 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF63/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7617 1.4208 1.4572 1.4126 1.4392 1.3628 1.4509 1.3441 1.321 1.3265 1.3628 1.5401 1.5405 1.5291 1.5223 1.0927 1.0886 1.0938 1.0874 1.0887 1.4012 1.3982 1.5283 1.0949 1.0957 1.0925 1.0949 1.0932 1.3928 1.3904 1.0816 1.3885 1.0815 1.3883 1.082 1.0779 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.653 106.4357 122.6365 109.4869 127.7156 102.5759 102.6029 106.0525 111.0085 110.8188 107.8635 111.3794 109.6396 102.69 110.3026 107.2065 114.3863 111.3137 110.4597 103.059 107.8236 110.1502 113.5642 111.8888 110.0479 112.869 107.7995 108.8154 109.9611 108.5795 108.7369 123.9421 118.9853 117.0576 112.9802 108.7707 107.1828 110.7024 109.9154 107.0586 111.229 110.8716 110.9029 107.9559 107.7917 107.9489 122.2764 115.6948 122.0261 122.336 118.6454 119.0178 118.6138 120.4848 120.9013 118.4998 120.5838 120.9164 110.4333 122.6638 126.8913 118.8777 119.6641 121.4578 114.8921 121.7206 123.3842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -13.7703 -130.6698 107.2431 -7.7137 114.6009 -125.0855 31.1849 150.1766 -89.4661 -35.3706 -155.7456 84.1521 -176.2979 -0.5838 87.8854 -150.4768 -32.7142 -87.005 34.6328 152.3955 0.9786 179.8175 176.4155 -4.7456 0.0165 -179.3638 -0.8953 -179.6732 0.5454 179.9141 51.3178 -69.0907 172.052 -64.4663 175.1252 56.2679 174.0888 53.6804 -65.1769 50.3401 -131.1136 168.1508 -13.3029 -72.5434 106.0029 25.7316 142.0887 -92.5818 -93.7791 22.578 147.9076 140.1464 -103.4965 21.833 60.6808 -62.6642 -178.0934 175.8243 52.4794 -62.9498 -57.6574 178.9976 63.5684 0.1992 179.5665 -178.3729 0.9944 -179.6678 0.6631 -1.022 179.3089 -60.2432 59.8939 179.806 62.0266 -177.8363 -57.9242 -179.9088 -59.7718 60.1404 179.0891 -0.7943 -0.3172 179.7993 0.3678 -179.6269 -179.9643 0.041 179.8202 -0.3878 -0.2968 179.4952 -179.8453 0.3643 0.1495 -179.6409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00246 0.00322 0.00471 0.00712 0.00826 0.00965 0.01046 0.01301 0.01534 0.01708 0.01799 0.02094 0.02458 0.02462 0.02551 0.02711 0.02990 0.03576 0.03646 0.03699 0.03841 0.03997 0.04264 0.04464 0.04489 0.04499 0.05021 0.05451 0.05635 0.05946 0.06600 0.06845 0.07140 0.07281 0.08554 0.09259 0.09718 0.10445 0.10748 0.11068 0.11184 0.11304 0.11761 0.11995 0.12002 0.12224 0.12253 0.13785 0.13893 0.15047 0.15387 0.15622 0.16603 0.18130 0.18716 0.19249 0.19924 0.20215 0.20756 0.22094 0.22680 0.23610 0.24038 0.24932 0.25071 0.25306 0.25592 0.26339 0.28294 0.28743 0.29892 0.31049 0.31380 0.32473 0.32784 0.32978 0.33269 0.33441 0.33581 0.33905 0.34231 0.34720 0.34917 0.35160 0.36087 0.36314 0.36399 0.36534 0.37059 0.37266 0.37562 0.37944 0.39933 0.41994 0.42350 0.45271 0.46363 0.48650 0.50163 0.52380 0.52993 0.55218 Angle between quadratic step and forces= 66.65 degrees. 1 2 0.00042288 0.00000012 0.00000007 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33896 3.32907 2.68484 2.75376 2.66936 2.71971 2.57541 2.74180 2.53990 2.49630 2.50668 2.57540 2.91037 2.91103 2.88960 2.87671 2.06490 2.05721 2.06701 2.05483 2.05738 2.64790 2.64226 2.88805 2.06901 2.07049 2.06462 2.06905 2.06592 2.63204 2.62751 2.04386 2.62394 2.04371 2.62359 2.04477 2.03687 2.03876 1.91381 1.85765 2.14041 1.91091 2.22906 1.79029 1.79076 1.85097 1.93746 1.93415 1.88257 1.94394 1.91357 1.79228 1.92514 1.87111 1.99642 1.94279 1.92788 1.79872 1.88188 1.92248 1.98207 1.95283 1.92070 1.96994 1.88146 1.89919 1.91918 1.89507 1.89782 2.16320 2.07668 2.04304 1.97188 1.89841 1.87069 1.93212 1.91839 1.86853 1.94131 1.93507 1.93562 1.88419 1.88132 1.88406 2.13413 2.01925 2.12976 2.13517 2.07075 2.07725 2.07020 2.10286 2.11013 2.06821 2.10458 2.11039 1.92742 2.14089 2.21467 2.07481 2.08853 2.11984 2.00525 2.12442 2.15346 -0.24034 -2.28062 1.87175 -0.13463 2.00016 -2.18315 0.54428 2.62108 -1.56148 -0.61733 -2.71827 1.46873 -3.07698 -0.01019 1.53389 -2.62632 -0.57097 -1.51852 0.60446 2.65980 0.01708 3.13841 3.07903 -0.08283 0.00029 -3.13049 -0.01563 -3.13589 0.00952 3.14009 0.89566 -1.20586 3.00287 -1.12515 3.05651 0.98206 3.03842 0.93690 -1.13755 0.87860 -2.28836 2.93479 -0.23218 -1.26612 1.85010 0.44910 2.47992 -1.61586 -1.63675 0.39406 2.58147 2.44602 -1.80635 0.38106 1.05908 -1.09370 -3.10832 3.06871 0.91594 -1.09868 -1.00631 3.12410 1.10948 0.00348 3.13403 -3.11319 0.01736 -3.13580 0.01157 -0.01784 3.12953 -1.05144 1.04535 3.13821 1.08257 -3.10383 -1.01097 -3.14000 -1.04321 1.04965 3.12570 -0.01386 -0.00554 3.13809 0.00642 -3.13508 -3.14097 0.00071 3.13845 -0.00677 -0.00518 3.13278 -3.13889 0.00636 0.00261 -3.13533 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 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-2.28848 2.93441 -0.23237 -1.26641 1.85000 0.44923 2.47991 -1.61568 -1.63674 0.39394 2.58153 2.44615 -1.80635 0.38124 1.05948 -1.09338 -3.10798 3.06915 0.91628 -1.09831 -1.00606 3.12427 1.10967 0.00367 3.13430 -3.11319 0.01745 -3.13589 0.01149 -0.01776 3.12962 -1.05108 1.04568 3.13854 1.08296 -3.10346 -1.01060 -3.13952 -1.04276 1.05010 3.12560 -0.01399 -0.00572 3.13789 0.00626 -3.13515 -3.14114 0.00063 3.13845 -0.00667 -0.00516 3.13291 -3.13872 0.00642 0.00269 -3.13535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001845 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.069879e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.8792019734 36 36 36 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 -0.0455285566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382835 0.000000 3.043344 6.767733 0.000000 4.596756 6.710856 2.263578 0.000000 4.420264 8.215159 2.856449 2.912557 0.000000 5.721862 9.062028 3.792776 3.140034 1.362849 0.000000 5.868524 10.269025 4.157627 4.634281 2.193372 2.262274 0.000000 3.212131 6.102075 1.420758 1.412563 2.492750 3.311133 4.388482 0.000000 4.367071 7.472544 1.457225 2.324653 3.677869 4.214017 4.612387 2.352591 0.000000 5.031811 7.069392 2.332526 1.439207 3.917544 4.136812 5.223907 2.284089 1.529111 0.000000 3.453073 6.782417 2.441182 2.387868 1.450896 2.468858 3.601622 1.540102 3.548009 3.580412 0.000000 2.780199 4.562667 2.438701 2.440246 3.824122 4.687637 5.820519 1.540452 3.342383 3.097898 2.517872 0.000000 5.353953 8.956449 2.445463 3.210701 3.691129 3.977748 3.860567 3.389208 1.522291 2.564712 4.132925 4.664250 0.000000 5.304731 9.575683 2.975346 4.452086 4.198204 4.728065 3.851520 4.220663 2.543545 3.923268 4.753267 5.407191 1.528288 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8.646978 5.967718 7.316541 5.856715 4.715052 5.512591 7.729788 8.193279 7.096520 7.626249 8.710505 4.939705 0.000000 5.626668 2.879886 5.663609 4.730092 6.838090 7.329610 8.952304 4.685799 6.049786 5.144199 5.512309 3.419685 7.474916 8.478498 3.862405 2.152916 3.403943 1.082047 7.915098 2.154529 8.568803 6.172849 5.857145 4.435596 5.773833 5.172727 7.577625 7.891774 8.328634 8.625688 9.467400 2.465647 4.299346 0.000000 3.925393 8.821065 3.100617 4.413326 2.128858 3.236057 2.153579 3.542227 4.092955 5.001247 2.824874 4.664658 3.882106 3.553865 4.847797 5.931108 6.181308 7.073902 1.077863 7.159578 3.156259 4.790105 5.559061 5.817785 2.609236 3.772297 3.534545 4.950160 2.610252 4.356495 3.954618 6.182245 6.595820 8.031885 0.000000 7.467036 11.133335 5.340840 4.890367 3.134773 2.099428 2.153923 5.214307 5.439394 5.534441 4.485325 6.683362 4.619979 5.130802 7.599275 7.359174 8.923286 8.715200 3.140668 9.400838 1.078865 6.475948 5.311449 6.599716 5.166722 4.695313 3.546584 5.115824 5.020108 6.218039 4.934202 6.961313 9.677115 9.335018 4.169559 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.03,-1.9279,1.5239;5.73,.0336,-.2191;-.9327,.3217,.9334;-.7822,1.4364,-1.031;-2.3658,-1.0051,-1.1511;-3.1298,-.3654,-2.0809;-4.4383,-1.3671,-.531;-.366,.2605,-.3681;-1.4236,1.6693,1.1912;-.9102,2.4511,-.0184;-.9161,-.9446,-1.1536;1.17,.1719,-.2928;-2.9389,1.6606,1.3369;-3.422,.7881,2.495;1.8625,-.7482,.5054;1.9378,1.0332,-1.0826;3.254,-.799,.5362;3.328,1.0086,-1.0745;-3.1631,-1.5812,-.2352;3.9696,.0886,-.2563;-4.3583,-.6134,-1.6636;-.953,2.0134,2.1154;-1.6121,3.1991,-.3831;.0619,2.9129,.1772;-.5441,-1.8705,-.7216;-.5694,-.8749,-2.1833;-3.3818,1.3295,.3919;-3.255,2.6978,1.494;-3.1165,-.2523,2.3607;-3.0109,1.1404,3.4467;-4.5124,.809,2.5706;1.4294,1.7462,-1.7173;3.763,-1.5175,1.1642;3.8943,1.6925,-1.693;-2.7782,-2.1471,.5975;-5.2228,-.2486,-2.1962; 0.5397993 0.1458395 0.1438121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.48D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.75D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93935400440 -1777.93935400 1 1.772213419253e+03 -8.224818333853e+03 2.654826083729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D+02 6.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.24D+01 9.23D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.03D-01 4.25D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.66D-03 2.26D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.57D-06 2.81D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.35D-08 1.19D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.03D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.22D-14 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.041 4.754 265.237 -9.079 -47.330 262.484 373.484 5.295 283.799 -9.542 -59.011 284.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82440.700S 2021-08-27T14:25:00.000 -101.56469 -101.56308 -19.15042 -19.14108 -14.40704 -14.34649 -14.31489 -10.30502 -10.25674 -10.25207 -10.24192 -10.22651 -10.22451 -10.22411 -10.22144 -10.20839 -10.20167 -10.19506 -10.19434 -10.16220 -10.15112 -9.47925 -9.47799 -7.24377 -7.24258 -7.23417 -7.23375 -7.23292 -7.23229 -1.11044 -1.08735 -1.01041 -0.91848 -0.91406 -0.88302 -0.85594 -0.83975 -0.81268 -0.77054 -0.75873 -0.74244 -0.71871 -0.65311 -0.64933 -0.63394 -0.62776 -0.60685 -0.60053 -0.58654 -0.55022 -0.53769 -0.51332 -0.50604 -0.49850 -0.48106 -0.47645 -0.47263 -0.46098 -0.44684 -0.44578 -0.43869 -0.42852 -0.42528 -0.41774 -0.41098 -0.40824 -0.39805 -0.38289 -0.37720 -0.37134 -0.36207 -0.35777 -0.34595 -0.34048 -0.33493 -0.33201 -0.32856 -0.32102 -0.30476 -0.29807 -0.29234 -0.27921 -0.27457 -0.26954 -0.25832 -0.03996 -0.03688 -0.01314 -0.00795 0.00406 0.01114 0.01723 0.02019 0.02423 0.02773 0.03312 0.03527 0.04083 0.04156 0.04450 0.05237 0.05555 0.05782 0.06051 0.06784 0.06975 0.07419 0.07617 0.08082 0.08207 0.08720 0.09381 0.09479 0.10120 0.10268 0.10860 0.11003 0.11186 0.11342 0.11965 0.12095 0.12400 0.12796 0.13442 0.13653 0.13895 0.14020 0.14208 0.14606 0.15426 0.15806 0.15837 0.16555 0.16922 0.17083 0.17352 0.17791 0.18313 0.18446 0.18558 0.18927 0.19107 0.19317 0.19558 0.19858 0.19994 0.20458 0.21022 0.21224 0.21478 0.21570 0.22041 0.22177 0.22445 0.22772 0.22968 0.23108 0.23206 0.23647 0.23923 0.24347 0.24646 0.24709 0.25262 0.25384 0.25608 0.26141 0.26282 0.26379 0.26910 0.26986 0.27321 0.27627 0.28278 0.28727 0.28934 0.29316 0.29463 0.29815 0.30744 0.30795 0.31119 0.31419 0.32179 0.32845 0.33173 0.33782 0.34459 0.34885 0.35749 0.36882 0.36950 0.37117 0.37810 0.38201 0.38598 0.39805 0.40555 0.41472 0.42313 0.42564 0.42920 0.43553 0.44543 0.45155 0.45300 0.45792 0.46097 0.46865 0.47156 0.47895 0.48193 0.49103 0.50294 0.50816 0.51156 0.52265 0.52737 0.53826 0.54287 0.55359 0.56264 0.56721 0.57243 0.58689 0.59228 0.59758 0.59962 0.60350 0.61421 0.61862 0.61934 0.63059 0.63738 0.64184 0.65024 0.65877 0.66424 0.66489 0.66899 0.67689 0.68053 0.68955 0.69225 0.69501 0.70297 0.70636 0.70975 0.71418 0.71801 0.72862 0.73166 0.73680 0.74437 0.75412 0.76048 0.76566 0.76948 0.77575 0.78576 0.79498 0.80806 0.81563 0.81904 0.83192 0.83583 0.84303 0.84704 0.85523 0.85813 0.86042 0.86824 0.87825 0.88741 0.89621 0.90090 0.90454 0.90658 0.91081 0.91551 0.92704 0.93212 0.93788 0.94454 0.95857 0.96537 0.97033 0.98103 0.99030 1.00008 1.00215 1.01126 1.01512 1.02295 1.03143 1.05214 1.05927 1.06381 1.07733 1.08003 1.09231 1.10464 1.12118 1.13501 1.14916 1.16129 1.16697 1.17620 1.18807 1.19609 1.20974 1.22891 1.24048 1.24533 1.25551 1.27128 1.27876 1.28508 1.29730 1.31386 1.32080 1.32814 1.33771 1.35727 1.36541 1.37196 1.39146 1.40488 1.41293 1.43246 1.44273 1.44980 1.47525 1.48301 1.49641 1.50620 1.51898 1.52829 1.54245 1.54993 1.55209 1.56303 1.57380 1.58073 1.59185 1.60148 1.60669 1.61570 1.61781 1.62591 1.64835 1.65556 1.66696 1.67218 1.68368 1.69051 1.69329 1.70044 1.70714 1.71481 1.72355 1.73010 1.74213 1.75295 1.75977 1.76844 1.77495 1.78547 1.79142 1.79569 1.80079 1.82046 1.82370 1.83155 1.85810 1.86397 1.87256 1.88160 1.88755 1.90669 1.91346 1.92194 1.92480 1.94172 1.95222 1.95806 1.97843 1.98665 1.99316 2.01406 2.01508 2.02345 2.03927 2.06236 2.07408 2.08009 2.09341 2.11357 2.11925 2.14588 2.15631 2.19635 2.20156 2.21822 2.22855 2.23432 2.25141 2.26007 2.26912 2.27836 2.28704 2.30632 2.31092 2.31723 2.32896 2.34520 2.36292 2.36941 2.38067 2.39929 2.40401 2.41324 2.43500 2.45307 2.46034 2.47168 2.50337 2.51091 2.52554 2.52926 2.55213 2.55300 2.56262 2.57539 2.58810 2.59659 2.61049 2.61887 2.62966 2.63814 2.64452 2.65783 2.66149 2.67367 2.68666 2.70220 2.70716 2.72128 2.73025 2.73874 2.74706 2.75024 2.76813 2.77875 2.79622 2.80104 2.80883 2.81193 2.82308 2.83076 2.84493 2.85094 2.86859 2.88488 2.89103 2.90474 2.91024 2.91311 2.94230 2.94650 2.95293 2.96820 2.98387 3.00673 3.02526 3.04835 3.06578 3.09280 3.10108 3.10749 3.13286 3.13852 3.16433 3.17843 3.19153 3.20697 3.21669 3.22930 3.24644 3.28779 3.31715 3.36060 3.41851 3.43070 3.46066 3.51703 3.53072 3.55951 3.58204 3.66719 3.67805 3.68017 3.78659 3.80735 3.81052 3.82507 3.83723 3.84045 3.85665 3.86161 3.89868 3.95304 4.00307 4.01072 4.04639 4.07880 4.11321 4.15120 4.16044 4.19132 4.23641 4.27453 4.30564 4.39534 4.46884 4.65357 4.81255 4.82832 5.10267 5.21290 5.28426 5.43679 5.43745 5.53064 5.55339 5.77628 9.76900 9.83628 23.48171 23.74327 23.84020 23.87027 23.88776 23.90649 23.91821 23.94044 23.94708 23.97283 24.01225 24.03697 24.06773 24.15507 25.82680 25.93129 26.10871 26.36826 26.58355 26.75630 35.49339 35.54184 35.68069 49.97232 50.00935 215.75980 215.84068 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.463509 0.387848 0.056070 -0.081663 0.313225 -0.232846 -0.239214 -0.219142 0.380154 -0.328403 -0.907644 0.316606 -0.331459 -0.644925 -0.590530 -0.496394 -0.174935 -0.839411 -0.070507 0.492522 -0.050050 0.177664 0.202527 0.199953 0.238805 0.222116 0.164401 0.162720 0.157189 0.151745 0.160058 0.183527 0.198102 0.188827 0.211451 0.178103 -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 O N N N C C C C C C C C C C C C C C 0.463509 0.387848 0.056070 -0.081663 0.313225 -0.232846 -0.239214 -0.219142 0.557818 0.074077 -0.446723 0.316606 -0.004338 -0.175933 -0.590530 -0.312867 0.023167 -0.650584 0.140945 0.492522 0.128053 0.00000 1.15049181e+00 1.23049348e+00 3.50679236e-01 3.66041232e+02 4.75429737e+00 2.65236703e+02 -9.07858208e+00 -4.73296476e+01 2.62484288e+02 -7.4851 -4.4725 -0.0025 -0.0021 -0.0013 11.9629 31.0272 43.1261 66.7389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9265 42.9824 66.6971 70.3939 90.4109 104.0370 106.2076 143.3558 158.5461 170.6590 182.0075 194.1155 209.6207 250.0510 268.5121 274.9897 306.8602 351.7872 357.9520 391.3520 400.7682 412.6637 450.9768 464.9301 510.4618 532.1346 576.5934 640.5615 670.0109 676.1835 689.0693 712.3310 744.1057 748.4696 790.2106 795.8683 824.1519 841.7347 849.0011 884.3166 886.2044 892.4044 903.3423 913.8859 943.7118 980.8954 986.8902 988.9968 1011.9266 1023.5321 1035.7694 1066.8308 1072.6788 1082.6737 1114.3343 1115.0880 1127.7855 1163.8742 1171.7784 1192.8269 1208.3089 1232.7984 1243.8943 1260.1211 1285.3053 1287.0556 1292.0070 1306.4205 1315.6741 1338.7877 1352.6676 1381.5993 1390.5769 1403.6062 1404.3272 1409.4769 1411.2497 1465.7800 1476.0852 1480.5214 1481.7556 1490.1525 1494.8629 1508.0516 1538.9123 1590.9363 1617.6579 3022.9547 3029.4439 3044.9955 3058.7696 3073.0006 3086.6820 3098.8724 3114.7296 3135.5001 3171.2785 3203.5397 3211.8871 3215.8236 3260.0721 3274.6051 9.7421 6.4693 5.0981 4.5009 4.4104 5.9875 4.3385 4.1263 6.6304 6.4274 5.0649 2.3903 3.8576 1.7180 3.2901 7.7530 6.0201 7.9234 4.3064 2.2606 6.8643 2.5931 3.0569 4.1250 5.7831 5.8037 4.1455 4.2674 5.0220 4.3018 3.7471 5.7390 4.1286 2.9062 4.7784 2.9327 4.0656 1.5565 1.6271 1.4621 2.1291 1.4730 1.4155 7.1793 3.5034 2.6300 2.2020 1.8854 1.8372 4.7471 4.8560 3.9295 2.3108 3.1701 1.9404 2.4965 2.0907 1.5988 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF63/o #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 etaconazole_RS CONF63 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.8792019734 36 36 36 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 -0.0455285566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382835 0.000000 3.043344 6.767733 0.000000 4.596756 6.710856 2.263578 0.000000 4.420264 8.215159 2.856449 2.912557 0.000000 5.721862 9.062028 3.792776 3.140034 1.362849 0.000000 5.868524 10.269025 4.157627 4.634281 2.193372 2.262274 0.000000 3.212131 6.102075 1.420758 1.412563 2.492750 3.311133 4.388482 0.000000 4.367071 7.472544 1.457225 2.324653 3.677869 4.214017 4.612387 2.352591 0.000000 5.031811 7.069392 2.332526 1.439207 3.917544 4.136812 5.223907 2.284089 1.529111 0.000000 3.453073 6.782417 2.441182 2.387868 1.450896 2.468858 3.601622 1.540102 3.548009 3.580412 0.000000 2.780199 4.562667 2.438701 2.440246 3.824122 4.687637 5.820519 1.540452 3.342383 3.097898 2.517872 0.000000 5.353953 8.956449 2.445463 3.210701 3.691129 3.977748 3.860567 3.389208 1.522291 2.564712 4.132925 4.664250 0.000000 5.304731 9.575683 2.975346 4.452086 4.198204 4.728065 3.851520 4.220663 2.543545 3.923268 4.753267 5.407191 1.528288 0.000000 1.766901 4.011702 3.023359 3.758626 4.548432 5.635418 6.415355 2.597460 4.136800 4.265850 3.242193 1.401210 5.435688 5.851812 0.000000 4.047965 4.015619 3.579123 2.750246 4.762401 5.351001 6.835256 2.532885 4.107856 3.354708 3.473015 1.398223 5.479991 6.448769 2.387644 0.000000 2.682520 2.719222 4.352261 4.872816 5.871265 6.913030 7.786736 3.878826 5.329360 5.311443 4.501910 2.444022 6.711405 7.136126 1.392815 2.776685 0.000000 4.544847 2.729815 4.759921 4.132645 6.039890 6.678593 8.139718 3.834693 5.305494 4.599805 4.672705 2.442955 6.746429 7.638854 2.780368 1.390416 2.422312 0.000000 4.560321 9.038468 3.156138 3.925250 1.344056 2.210419 1.326478 3.351530 3.952976 4.624064 2.509479 4.674648 3.609793 3.624104 5.147653 5.794162 6.510434 7.038872 0.000000 3.984500 1.761667 5.049921 4.999599 6.491024 7.344080 8.537358 4.340466 5.803513 5.426779 5.073736 2.801036 7.261997 7.917939 2.391719 2.388081 1.388532 1.388343 7.325500 0.000000 6.397083 10.211721 4.399326 4.170208 2.094358 1.320987 1.362843 4.287249 4.687613 4.897747 3.495473 5.749648 4.023565 4.487212 6.589489 6.533809 7.926016 7.877689 2.098995 8.475090 0.000000 4.451629 7.350711 2.063868 3.203461 4.666648 5.292088 5.529781 3.095989 1.092696 2.178712 4.408850 3.701107 2.161997 2.782275 4.259798 4.421036 5.301246 5.432581 4.830191 5.793320 5.725178 0.000000 6.074830 7.997067 3.236324 2.053184 4.339709 4.229851 5.372108 3.191871 2.203237 1.088629 4.271755 4.112376 2.661950 4.167963 5.333188 4.216901 6.364655 5.447990 5.027771 6.391086 4.870008 2.843008 0.000000 5.117108 6.369844 2.876677 2.086226 4.796755 5.102264 6.250750 2.741491 2.186710 1.093817 4.196175 2.993618 3.452282 4.693021 4.093116 2.939318 4.908881 3.982535 5.546841 4.840945 5.946607 2.365599 1.788281 0.000000 2.742864 6.575814 2.774118 3.329813 2.062042 3.286128 3.931258 2.167416 4.118581 4.393689 1.087371 2.700615 4.737196 5.069197 2.925148 3.836830 4.141923 4.838033 2.679466 4.942375 4.125075 4.827092 5.191875 4.904670 0.000000 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5.020108 6.218039 4.934202 6.961313 9.677115 9.335018 4.169559 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 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0.5397993 0.1458395 0.1438121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.48D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.75D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93935400450 -1777.93935400 1 1.772213419843e+03 -8.224818333027e+03 2.654826082313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.463508 0.387848 0.056070 -0.081663 0.313225 -0.232846 -0.239213 -0.219142 0.380154 -0.328403 -0.907644 0.316606 -0.331459 -0.644925 -0.590529 -0.496394 -0.174935 -0.839411 -0.070507 0.492521 -0.050050 0.177664 0.202527 0.199953 0.238805 0.222116 0.164401 0.162720 0.157189 0.151745 0.160058 0.183527 0.198102 0.188827 0.211451 0.178103 -0.00000 2.9243 3.1276 0.8913 4.3735 -162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033 -19.3566 17.4242 1.9324 -7.5500 -6.4106 2.2033 41.9824 27.6931 17.0903 5.2508 54.3678 -1.8017 13.0721 4.4277 7.9197 -14.1618 -8455.2301 -1328.8217 -1384.3597 -297.6944 124.4541 -52.5568 -22.6108 -35.5412 -4.1791 -1561.0497 -1482.1316 -438.3645 -55.4059 -37.3489 7.1062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 PAULAPLA 2021-08-27T00:00:00.000 0 Wavefunction etaconazole_RS CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.939354 RMSD=3.548e-09 Dipole=0.0556027,-1.7192089,0.0441604 Quadrupole=3.8925927,-5.321226,1.4286333,13.9595082,0.4564477,-5.2507673 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3078880603 0.368047652 -2.2146580878 0 4.3076244935 -3.6798301018 -0.3196182696 0 -1.2650135315 0.14993511 -0.6038985896 0 -1.150056011 -0.2871824706 1.6140954237 0 -0.9182694893 2.5344248837 0.9301411272 0 -1.5588903929 2.7869803651 2.1062266679 0 -2.4792859293 3.9905263364 0.4262770562 0 -0.3807187685 0.1372025603 0.5080430573 0 -2.4866260893 -0.5694795706 -0.2668357245 0 -2.1520851431 -1.1801164707 1.0945548969 0 0.1437220517 1.5528595358 0.8126599733 0 0.8062895774 -0.8108614027 0.2527449581 0 -3.6740338728 0.3830237675 -0.2537810866 0 -3.9172703661 1.0519227146 -1.6062138941 0 1.5950861166 -0.7827270794 -0.905011062 0 1.1519623368 -1.743593247 1.2353679536 0 2.6657772345 -1.6539888912 -1.0906402348 0 2.2140189505 -2.6275814949 1.0809093646 0 -1.4893490392 3.2497086462 -0.0540968268 0 2.9578386957 -2.5713034312 -0.0900134353 0 -2.4813122441 3.6625236624 1.7490590474 0 -2.6259531898 -1.343198098 -1.0257377798 0 -2.9903425186 -1.1806425179 1.7891318364 0 -1.7435903283 -2.1902915687 0.9990901073 0 0.8121936503 1.8796771644 0.0197465712 0 0.6993906916 1.5230337209 1.7484196255 0 -3.5144504884 1.1343316224 0.5264878155 0 -4.5541964133 -0.2008871917 0.0374665948 0 -3.0507528287 1.6395490374 -1.91847308 0 -4.115111687 0.304253314 -2.3812274563 0 -4.7777974075 1.7245921095 -1.5595219361 0 0.56723392 -1.7797523685 2.1445262655 0 3.256232583 -1.6126133372 -1.995767943 0 2.4529319996 -3.3421790247 1.8575018128 0 -1.1458211741 3.2122252561 -1.0750628602 0 -3.1699187874 4.0846576121 2.464303358 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3079,.368,-2.2147;4.3076,-3.6798,-.3196;-1.265,.1499,-.6039;-1.1501,-.2872,1.6141;-.9183,2.5344,.9301;-1.5589,2.787,2.1062;-2.4793,3.9905,.4263;-.3807,.1372,.508;-2.4866,-.5695,-.2668;-2.1521,-1.1801,1.0946;.1437,1.5529,.8127;.8063,-.8109,.2527;-3.674,.383,-.2538;-3.9173,1.0519,-1.6062;1.5951,-.7827,-.905;1.152,-1.7436,1.2354;2.6658,-1.654,-1.0906;2.214,-2.6276,1.0809;-1.4893,3.2497,-.0541;2.9578,-2.5713,-.09;-2.4813,3.6625,1.7491;-2.626,-1.3432,-1.0257;-2.9903,-1.1806,1.7891;-1.7436,-2.1903,.9991;.8122,1.8797,.0197;.6994,1.523,1.7484;-3.5145,1.1343,.5265;-4.5542,-.2009,.0375;-3.0508,1.6395,-1.9185;-4.1151,.3043,-2.3812;-4.7778,1.7246,-1.5595;.5672,-1.7798,2.1445;3.2562,-1.6126,-1.9958;2.4529,-3.3422,1.8575;-1.1458,3.2122,-1.0751;-3.1699,4.0847,2.4643; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF63/o #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 etaconazole_RS CONF63 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.8792019734 36 36 36 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 -0.0455285566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382835 0.000000 3.043344 6.767733 0.000000 4.596756 6.710856 2.263578 0.000000 4.420264 8.215159 2.856449 2.912557 0.000000 5.721862 9.062028 3.792776 3.140034 1.362849 0.000000 5.868524 10.269025 4.157627 4.634281 2.193372 2.262274 0.000000 3.212131 6.102075 1.420758 1.412563 2.492750 3.311133 4.388482 0.000000 4.367071 7.472544 1.457225 2.324653 3.677869 4.214017 4.612387 2.352591 0.000000 5.031811 7.069392 2.332526 1.439207 3.917544 4.136812 5.223907 2.284089 1.529111 0.000000 3.453073 6.782417 2.441182 2.387868 1.450896 2.468858 3.601622 1.540102 3.548009 3.580412 0.000000 2.780199 4.562667 2.438701 2.440246 3.824122 4.687637 5.820519 1.540452 3.342383 3.097898 2.517872 0.000000 5.353953 8.956449 2.445463 3.210701 3.691129 3.977748 3.860567 3.389208 1.522291 2.564712 4.132925 4.664250 0.000000 5.304731 9.575683 2.975346 4.452086 4.198204 4.728065 3.851520 4.220663 2.543545 3.923268 4.753267 5.407191 1.528288 0.000000 1.766901 4.011702 3.023359 3.758626 4.548432 5.635418 6.415355 2.597460 4.136800 4.265850 3.242193 1.401210 5.435688 5.851812 0.000000 4.047965 4.015619 3.579123 2.750246 4.762401 5.351001 6.835256 2.532885 4.107856 3.354708 3.473015 1.398223 5.479991 6.448769 2.387644 0.000000 2.682520 2.719222 4.352261 4.872816 5.871265 6.913030 7.786736 3.878826 5.329360 5.311443 4.501910 2.444022 6.711405 7.136126 1.392815 2.776685 0.000000 4.544847 2.729815 4.759921 4.132645 6.039890 6.678593 8.139718 3.834693 5.305494 4.599805 4.672705 2.442955 6.746429 7.638854 2.780368 1.390416 2.422312 0.000000 4.560321 9.038468 3.156138 3.925250 1.344056 2.210419 1.326478 3.351530 3.952976 4.624064 2.509479 4.674648 3.609793 3.624104 5.147653 5.794162 6.510434 7.038872 0.000000 3.984500 1.761667 5.049921 4.999599 6.491024 7.344080 8.537358 4.340466 5.803513 5.426779 5.073736 2.801036 7.261997 7.917939 2.391719 2.388081 1.388532 1.388343 7.325500 0.000000 6.397083 10.211721 4.399326 4.170208 2.094358 1.320987 1.362843 4.287249 4.687613 4.897747 3.495473 5.749648 4.023565 4.487212 6.589489 6.533809 7.926016 7.877689 2.098995 8.475090 0.000000 4.451629 7.350711 2.063868 3.203461 4.666648 5.292088 5.529781 3.095989 1.092696 2.178712 4.408850 3.701107 2.161997 2.782275 4.259798 4.421036 5.301246 5.432581 4.830191 5.793320 5.725178 0.000000 6.074830 7.997067 3.236324 2.053184 4.339709 4.229851 5.372108 3.191871 2.203237 1.088629 4.271755 4.112376 2.661950 4.167963 5.333188 4.216901 6.364655 5.447990 5.027771 6.391086 4.870008 2.843008 0.000000 5.117108 6.369844 2.876677 2.086226 4.796755 5.102264 6.250750 2.741491 2.186710 1.093817 4.196175 2.993618 3.452282 4.693021 4.093116 2.939318 4.908881 3.982535 5.546841 4.840945 5.946607 2.365599 1.788281 0.000000 2.742864 6.575814 2.774118 3.329813 2.062042 3.286128 3.931258 2.167416 4.118581 4.393689 1.087371 2.700615 4.737196 5.069197 2.925148 3.836830 4.141923 4.838033 2.679466 4.942375 4.125075 4.827092 5.191875 4.904670 0.000000 4.172559 6.660775 3.358226 2.591405 2.075889 2.612551 4.235631 2.150744 4.311678 3.983149 1.088716 2.774083 4.943205 5.726174 3.627602 3.337498 4.692591 4.468476 3.319797 5.024343 3.833313 5.193183 4.574457 4.507598 1.768680 0.000000 5.599645 9.223714 2.703105 2.965460 2.977138 3.008494 3.039647 3.288599 2.142139 2.745070 3.693140 4.746315 1.094874 2.171974 5.641956 5.528144 6.970298 6.875663 2.985454 7.483471 2.992292 3.055648 2.688506 3.796369 4.419522 4.404619 0.000000 6.305536 9.526931 3.369444 3.752516 4.636676 4.709456 4.693013 4.213510 2.122100 2.801154 5.074149 5.399372 1.095657 2.162613 6.248238 6.031182 7.450648 7.265422 4.616090 7.878185 4.706627 2.480605 2.544384 3.575186 5.755624 5.787870 1.761540 0.000000 4.549966 9.219428 2.671314 4.450167 3.669181 4.443024 3.369202 3.908210 2.815307 4.223323 4.203721 5.059197 2.176818 1.092549 5.336511 6.249414 6.649167 7.410973 2.916590 7.561595 4.226994 3.142326 4.658698 4.988840 4.328592 5.246261 2.539310 3.077864 0.000000 5.425932 9.542832 3.362406 5.010385 5.114551 5.730222 4.913921 4.724561 2.808207 4.258860 5.467870 5.692230 2.174116 1.094896 5.997258 6.709360 7.175011 7.787165 4.581034 7.971519 5.568352 2.601738 4.567485 4.824253 5.703067 6.459013 3.082958 2.509590 1.769185 0.000000 6.269369 10.643779 3.966410 5.222987 4.663712 4.992769 3.789592 5.111647 3.490454 4.730309 5.466086 6.394909 2.173260 1.093239 6.879584 7.416318 8.187885 8.648629 3.925070 8.969629 4.469467 3.785062 4.780049 5.574874 5.810864 6.401773 2.509161 2.511541 1.766001 1.769665 0.000000 4.915700 4.865473 3.825528 2.336280 4.721607 5.037551 6.747576 2.692844 4.074983 2.976021 3.613797 2.138863 5.330838 6.495938 3.369008 1.081565 3.858238 2.135883 5.861651 3.366706 6.250472 4.520796 3.625133 2.611604 4.238646 3.329078 5.269733 5.758608 6.425684 6.837389 7.387135 0.000000 2.786930 2.861518 5.048321 5.848355 6.571555 7.705076 8.376016 4.749562 6.087509 6.243961 5.253114 3.420649 7.419278 7.662287 2.153571 3.858153 1.081483 3.403280 7.066315 2.154072 8.646978 5.967718 7.316541 5.856715 4.715052 5.512591 7.729788 8.193279 7.096520 7.626249 8.710505 4.939705 0.000000 5.626668 2.879886 5.663609 4.730092 6.838090 7.329610 8.952304 4.685799 6.049786 5.144199 5.512309 3.419685 7.474916 8.478498 3.862405 2.152916 3.403943 1.082047 7.915098 2.154529 8.568803 6.172849 5.857145 4.435596 5.773833 5.172727 7.577625 7.891774 8.328634 8.625688 9.467400 2.465647 4.299346 0.000000 3.925393 8.821065 3.100617 4.413326 2.128858 3.236057 2.153579 3.542227 4.092955 5.001247 2.824874 4.664658 3.882106 3.553865 4.847797 5.931108 6.181308 7.073902 1.077863 7.159578 3.156259 4.790105 5.559061 5.817785 2.609236 3.772297 3.534545 4.950160 2.610252 4.356495 3.954618 6.182245 6.595820 8.031885 0.000000 7.467036 11.133335 5.340840 4.890367 3.134773 2.099428 2.153923 5.214307 5.439394 5.534441 4.485325 6.683362 4.619979 5.130802 7.599275 7.359174 8.923286 8.715200 3.140668 9.400838 1.078865 6.475948 5.311449 6.599716 5.166722 4.695313 3.546584 5.115824 5.020108 6.218039 4.934202 6.961313 9.677115 9.335018 4.169559 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.03,-1.9279,1.5239;5.73,.0336,-.2191;-.9327,.3217,.9334;-.7822,1.4364,-1.031;-2.3658,-1.0051,-1.1511;-3.1298,-.3654,-2.0809;-4.4383,-1.3671,-.531;-.366,.2605,-.3681;-1.4236,1.6693,1.1912;-.9102,2.4511,-.0184;-.9161,-.9446,-1.1536;1.17,.1719,-.2928;-2.9389,1.6606,1.3369;-3.422,.7881,2.495;1.8625,-.7482,.5054;1.9378,1.0332,-1.0826;3.254,-.799,.5362;3.328,1.0086,-1.0745;-3.1631,-1.5812,-.2352;3.9696,.0886,-.2563;-4.3583,-.6134,-1.6636;-.953,2.0134,2.1154;-1.6121,3.1991,-.3831;.0619,2.9129,.1772;-.5441,-1.8705,-.7216;-.5694,-.8749,-2.1833;-3.3818,1.3295,.3919;-3.255,2.6978,1.494;-3.1165,-.2523,2.3607;-3.0109,1.1404,3.4467;-4.5124,.809,2.5706;1.4294,1.7462,-1.7173;3.763,-1.5175,1.1642;3.8943,1.6925,-1.693;-2.7782,-2.1471,.5975;-5.2228,-.2486,-2.1962; 0.5397993 0.1458395 0.1438121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.48D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.75D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93935400450 -1777.93935400 1 1.772213419843e+03 -8.224818333027e+03 2.654826082313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0140 247.28 0.0026 0.000 84 86 0.42172 85 86 0.11913 85 87 0.53433 -1777.75509411 2 Singlet-A 5.4652 226.86 0.1788 0.000 84 86 -0.12385 84 87 -0.25907 85 86 0.62826 3 Singlet-A 5.5861 221.95 0.0103 0.000 82 86 0.31519 83 86 0.60609 84 86 -0.11129 4 Singlet-A 5.7232 216.63 0.0033 0.000 82 87 0.29182 83 87 0.59959 84 87 -0.18269 5 Singlet-A 5.7485 215.68 0.0027 0.000 85 88 0.53494 85 89 0.42458 6 Singlet-A 5.8476 212.02 0.1083 0.000 81 86 -0.19211 82 86 0.44411 82 87 0.13042 83 86 -0.27511 84 86 -0.28930 84 87 0.18960 85 87 0.19613 7 Singlet-A 5.9159 209.58 0.0542 0.000 81 87 -0.16462 82 86 -0.16531 82 87 0.37849 83 87 -0.28189 84 86 -0.19208 84 87 -0.32744 85 87 0.23695 8 Singlet-A 6.0191 205.98 0.0062 0.000 82 88 0.10218 82 89 0.10843 84 88 0.51724 84 89 0.41527 9 Singlet-A 6.1126 202.83 0.6268 0.000 82 86 0.33549 83 86 -0.12844 84 86 0.20545 84 87 -0.33443 85 86 -0.15702 85 87 -0.21529 85 88 0.19174 85 89 -0.25446 10 Singlet-A 6.1385 201.98 0.0631 0.000 80 86 0.11810 81 86 0.47745 82 86 0.13251 82 87 0.33051 83 86 -0.10776 84 86 0.16143 84 87 0.17497 85 86 0.12332 PT34918S 2021-08-27T14:50:00.000 -101.56469 -101.56308 -19.15042 -19.14108 -14.40704 -14.34649 -14.31489 -10.30502 -10.25674 -10.25207 -10.24192 -10.22651 -10.22451 -10.22411 -10.22144 -10.20839 -10.20167 -10.19506 -10.19434 -10.16220 -10.15112 -9.47925 -9.47799 -7.24377 -7.24258 -7.23417 -7.23375 -7.23293 -7.23229 -1.11044 -1.08735 -1.01041 -0.91848 -0.91406 -0.88302 -0.85594 -0.83975 -0.81268 -0.77054 -0.75873 -0.74244 -0.71871 -0.65311 -0.64933 -0.63394 -0.62776 -0.60685 -0.60053 -0.58654 -0.55022 -0.53769 -0.51332 -0.50604 -0.49850 -0.48106 -0.47645 -0.47263 -0.46098 -0.44684 -0.44578 -0.43869 -0.42852 -0.42528 -0.41774 -0.41098 -0.40824 -0.39805 -0.38289 -0.37720 -0.37134 -0.36207 -0.35777 -0.34595 -0.34048 -0.33493 -0.33201 -0.32856 -0.32102 -0.30476 -0.29807 -0.29234 -0.27921 -0.27457 -0.26954 -0.25832 -0.03996 -0.03688 -0.01314 -0.00795 0.00406 0.01114 0.01723 0.02019 0.02423 0.02773 0.03312 0.03527 0.04083 0.04156 0.04450 0.05237 0.05555 0.05782 0.06051 0.06784 0.06975 0.07419 0.07617 0.08082 0.08207 0.08720 0.09381 0.09479 0.10120 0.10268 0.10860 0.11003 0.11186 0.11342 0.11965 0.12095 0.12400 0.12796 0.13442 0.13653 0.13895 0.14020 0.14208 0.14606 0.15426 0.15806 0.15837 0.16555 0.16922 0.17083 0.17352 0.17791 0.18313 0.18446 0.18558 0.18927 0.19107 0.19317 0.19558 0.19858 0.19994 0.20458 0.21022 0.21224 0.21478 0.21570 0.22041 0.22177 0.22445 0.22772 0.22968 0.23108 0.23206 0.23647 0.23923 0.24347 0.24646 0.24709 0.25262 0.25384 0.25608 0.26141 0.26282 0.26379 0.26910 0.26986 0.27321 0.27627 0.28278 0.28727 0.28934 0.29316 0.29463 0.29815 0.30744 0.30795 0.31119 0.31419 0.32179 0.32845 0.33173 0.33782 0.34459 0.34885 0.35749 0.36882 0.36950 0.37117 0.37810 0.38201 0.38598 0.39805 0.40555 0.41472 0.42313 0.42564 0.42920 0.43553 0.44543 0.45155 0.45300 0.45792 0.46097 0.46865 0.47156 0.47895 0.48193 0.49103 0.50294 0.50816 0.51156 0.52265 0.52737 0.53826 0.54287 0.55359 0.56264 0.56721 0.57243 0.58689 0.59228 0.59758 0.59962 0.60350 0.61421 0.61862 0.61934 0.63059 0.63738 0.64184 0.65024 0.65877 0.66424 0.66489 0.66899 0.67689 0.68053 0.68955 0.69225 0.69501 0.70297 0.70636 0.70975 0.71418 0.71801 0.72862 0.73166 0.73680 0.74437 0.75412 0.76048 0.76566 0.76948 0.77575 0.78576 0.79498 0.80806 0.81563 0.81904 0.83192 0.83583 0.84303 0.84704 0.85523 0.85813 0.86042 0.86824 0.87825 0.88741 0.89621 0.90090 0.90454 0.90658 0.91081 0.91551 0.92704 0.93212 0.93788 0.94454 0.95857 0.96537 0.97033 0.98103 0.99030 1.00008 1.00215 1.01126 1.01512 1.02295 1.03143 1.05214 1.05927 1.06381 1.07733 1.08003 1.09231 1.10464 1.12118 1.13501 1.14916 1.16129 1.16697 1.17620 1.18807 1.19609 1.20974 1.22891 1.24048 1.24533 1.25551 1.27128 1.27876 1.28508 1.29730 1.31386 1.32080 1.32814 1.33771 1.35727 1.36541 1.37196 1.39146 1.40488 1.41293 1.43246 1.44273 1.44980 1.47525 1.48301 1.49641 1.50620 1.51898 1.52829 1.54245 1.54993 1.55209 1.56303 1.57380 1.58073 1.59185 1.60148 1.60669 1.61570 1.61781 1.62591 1.64835 1.65556 1.66696 1.67218 1.68368 1.69051 1.69329 1.70044 1.70714 1.71481 1.72355 1.73010 1.74213 1.75295 1.75977 1.76844 1.77495 1.78547 1.79142 1.79569 1.80079 1.82046 1.82370 1.83155 1.85810 1.86397 1.87256 1.88160 1.88755 1.90669 1.91346 1.92194 1.92480 1.94172 1.95222 1.95806 1.97843 1.98665 1.99316 2.01405 2.01508 2.02345 2.03927 2.06236 2.07408 2.08009 2.09341 2.11357 2.11925 2.14588 2.15631 2.19635 2.20156 2.21822 2.22855 2.23432 2.25141 2.26007 2.26912 2.27836 2.28704 2.30632 2.31092 2.31723 2.32896 2.34520 2.36292 2.36941 2.38067 2.39929 2.40401 2.41324 2.43500 2.45307 2.46034 2.47168 2.50337 2.51091 2.52554 2.52926 2.55213 2.55300 2.56262 2.57539 2.58810 2.59659 2.61049 2.61887 2.62966 2.63814 2.64452 2.65783 2.66149 2.67367 2.68666 2.70220 2.70716 2.72128 2.73025 2.73874 2.74706 2.75024 2.76813 2.77875 2.79622 2.80104 2.80883 2.81193 2.82308 2.83076 2.84493 2.85094 2.86859 2.88488 2.89103 2.90474 2.91024 2.91311 2.94230 2.94650 2.95293 2.96820 2.98387 3.00673 3.02526 3.04835 3.06578 3.09280 3.10108 3.10749 3.13286 3.13852 3.16433 3.17843 3.19153 3.20697 3.21669 3.22930 3.24644 3.28779 3.31715 3.36060 3.41851 3.43070 3.46066 3.51703 3.53072 3.55951 3.58204 3.66719 3.67805 3.68017 3.78659 3.80735 3.81052 3.82507 3.83723 3.84045 3.85665 3.86161 3.89868 3.95304 4.00307 4.01072 4.04639 4.07880 4.11321 4.15120 4.16044 4.19132 4.23641 4.27453 4.30564 4.39534 4.46884 4.65357 4.81255 4.82832 5.10267 5.21290 5.28426 5.43679 5.43745 5.53064 5.55339 5.77628 9.76900 9.83628 23.48171 23.74327 23.84020 23.87027 23.88776 23.90649 23.91821 23.94044 23.94708 23.97283 24.01225 24.03697 24.06773 24.15507 25.82680 25.93129 26.10871 26.36826 26.58355 26.75630 35.49339 35.54184 35.68069 49.97232 50.00935 215.75980 215.84068 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.463508 0.387848 0.056070 -0.081663 0.313225 -0.232846 -0.239213 -0.219142 0.380154 -0.328403 -0.907644 0.316606 -0.331459 -0.644925 -0.590529 -0.496394 -0.174935 -0.839411 -0.070507 0.492521 -0.050050 0.177664 0.202527 0.199953 0.238805 0.222116 0.164401 0.162720 0.157189 0.151745 0.160058 0.183527 0.198102 0.188827 0.211451 0.178103 -0.00000 2.9243 3.1276 0.8913 4.3735 -162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033 -19.3566 17.4242 1.9324 -7.5500 -6.4106 2.2033 41.9824 27.6931 17.0903 5.2508 54.3678 -1.8017 13.0721 4.4277 7.9197 -14.1618 -8455.2301 -1328.8217 -1384.3597 -297.6944 124.4541 -52.5568 -22.6108 -35.5412 -4.1791 -1561.0497 -1482.1316 -438.3645 -55.4059 -37.3489 7.1062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 PAULAPLA 2021-08-27T00:00:00.000 0 Electronic spectrum etaconazole_RS CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.939354 RMSD=3.211e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3078880603 0.368047652 -2.2146580878 0 4.3076244935 -3.6798301018 -0.3196182696 0 -1.2650135315 0.14993511 -0.6038985896 0 -1.150056011 -0.2871824706 1.6140954237 0 -0.9182694893 2.5344248837 0.9301411272 0 -1.5588903929 2.7869803651 2.1062266679 0 -2.4792859293 3.9905263364 0.4262770562 0 -0.3807187685 0.1372025603 0.5080430573 0 -2.4866260893 -0.5694795706 -0.2668357245 0 -2.1520851431 -1.1801164707 1.0945548969 0 0.1437220517 1.5528595358 0.8126599733 0 0.8062895774 -0.8108614027 0.2527449581 0 -3.6740338728 0.3830237675 -0.2537810866 0 -3.9172703661 1.0519227146 -1.6062138941 0 1.5950861166 -0.7827270794 -0.905011062 0 1.1519623368 -1.743593247 1.2353679536 0 2.6657772345 -1.6539888912 -1.0906402348 0 2.2140189505 -2.6275814949 1.0809093646 0 -1.4893490392 3.2497086462 -0.0540968268 0 2.9578386957 -2.5713034312 -0.0900134353 0 -2.4813122441 3.6625236624 1.7490590474 0 -2.6259531898 -1.343198098 -1.0257377798 0 -2.9903425186 -1.1806425179 1.7891318364 0 -1.7435903283 -2.1902915687 0.9990901073 0 0.8121936503 1.8796771644 0.0197465712 0 0.6993906916 1.5230337209 1.7484196255 0 -3.5144504884 1.1343316224 0.5264878155 0 -4.5541964133 -0.2008871917 0.0374665948 0 -3.0507528287 1.6395490374 -1.91847308 0 -4.115111687 0.304253314 -2.3812274563 0 -4.7777974075 1.7245921095 -1.5595219361 0 0.56723392 -1.7797523685 2.1445262655 0 3.256232583 -1.6126133372 -1.995767943 0 2.4529319996 -3.3421790247 1.8575018128 0 -1.1458211741 3.2122252561 -1.0750628602 0 -3.1699187874 4.0846576121 2.464303358 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3079,.368,-2.2147;4.3076,-3.6798,-.3196;-1.265,.1499,-.6039;-1.1501,-.2872,1.6141;-.9183,2.5344,.9301;-1.5589,2.787,2.1062;-2.4793,3.9905,.4263;-.3807,.1372,.508;-2.4866,-.5695,-.2668;-2.1521,-1.1801,1.0946;.1437,1.5529,.8127;.8063,-.8109,.2527;-3.674,.383,-.2538;-3.9173,1.0519,-1.6062;1.5951,-.7827,-.905;1.152,-1.7436,1.2354;2.6658,-1.654,-1.0906;2.214,-2.6276,1.0809;-1.4893,3.2497,-.0541;2.9578,-2.5713,-.09;-2.4813,3.6625,1.7491;-2.626,-1.3432,-1.0257;-2.9903,-1.1806,1.7891;-1.7436,-2.1903,.9991;.8122,1.8797,.0197;.6994,1.523,1.7484;-3.5145,1.1343,.5265;-4.5542,-.2009,.0375;-3.0508,1.6395,-1.9185;-4.1151,.3043,-2.3812;-4.7778,1.7246,-1.5595;.5672,-1.7798,2.1445;3.2562,-1.6126,-1.9958;2.4529,-3.3422,1.8575;-1.1458,3.2122,-1.0751;-3.1699,4.0847,2.4643; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF63/o #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 etaconazole_RS CONF63 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2019.8792019734 36 36 36 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 -0.0455285566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382835 0.000000 3.043344 6.767733 0.000000 4.596756 6.710856 2.263578 0.000000 4.420264 8.215159 2.856449 2.912557 0.000000 5.721862 9.062028 3.792776 3.140034 1.362849 0.000000 5.868524 10.269025 4.157627 4.634281 2.193372 2.262274 0.000000 3.212131 6.102075 1.420758 1.412563 2.492750 3.311133 4.388482 0.000000 4.367071 7.472544 1.457225 2.324653 3.677869 4.214017 4.612387 2.352591 0.000000 5.031811 7.069392 2.332526 1.439207 3.917544 4.136812 5.223907 2.284089 1.529111 0.000000 3.453073 6.782417 2.441182 2.387868 1.450896 2.468858 3.601622 1.540102 3.548009 3.580412 0.000000 2.780199 4.562667 2.438701 2.440246 3.824122 4.687637 5.820519 1.540452 3.342383 3.097898 2.517872 0.000000 5.353953 8.956449 2.445463 3.210701 3.691129 3.977748 3.860567 3.389208 1.522291 2.564712 4.132925 4.664250 0.000000 5.304731 9.575683 2.975346 4.452086 4.198204 4.728065 3.851520 4.220663 2.543545 3.923268 4.753267 5.407191 1.528288 0.000000 1.766901 4.011702 3.023359 3.758626 4.548432 5.635418 6.415355 2.597460 4.136800 4.265850 3.242193 1.401210 5.435688 5.851812 0.000000 4.047965 4.015619 3.579123 2.750246 4.762401 5.351001 6.835256 2.532885 4.107856 3.354708 3.473015 1.398223 5.479991 6.448769 2.387644 0.000000 2.682520 2.719222 4.352261 4.872816 5.871265 6.913030 7.786736 3.878826 5.329360 5.311443 4.501910 2.444022 6.711405 7.136126 1.392815 2.776685 0.000000 4.544847 2.729815 4.759921 4.132645 6.039890 6.678593 8.139718 3.834693 5.305494 4.599805 4.672705 2.442955 6.746429 7.638854 2.780368 1.390416 2.422312 0.000000 4.560321 9.038468 3.156138 3.925250 1.344056 2.210419 1.326478 3.351530 3.952976 4.624064 2.509479 4.674648 3.609793 3.624104 5.147653 5.794162 6.510434 7.038872 0.000000 3.984500 1.761667 5.049921 4.999599 6.491024 7.344080 8.537358 4.340466 5.803513 5.426779 5.073736 2.801036 7.261997 7.917939 2.391719 2.388081 1.388532 1.388343 7.325500 0.000000 6.397083 10.211721 4.399326 4.170208 2.094358 1.320987 1.362843 4.287249 4.687613 4.897747 3.495473 5.749648 4.023565 4.487212 6.589489 6.533809 7.926016 7.877689 2.098995 8.475090 0.000000 4.451629 7.350711 2.063868 3.203461 4.666648 5.292088 5.529781 3.095989 1.092696 2.178712 4.408850 3.701107 2.161997 2.782275 4.259798 4.421036 5.301246 5.432581 4.830191 5.793320 5.725178 0.000000 6.074830 7.997067 3.236324 2.053184 4.339709 4.229851 5.372108 3.191871 2.203237 1.088629 4.271755 4.112376 2.661950 4.167963 5.333188 4.216901 6.364655 5.447990 5.027771 6.391086 4.870008 2.843008 0.000000 5.117108 6.369844 2.876677 2.086226 4.796755 5.102264 6.250750 2.741491 2.186710 1.093817 4.196175 2.993618 3.452282 4.693021 4.093116 2.939318 4.908881 3.982535 5.546841 4.840945 5.946607 2.365599 1.788281 0.000000 2.742864 6.575814 2.774118 3.329813 2.062042 3.286128 3.931258 2.167416 4.118581 4.393689 1.087371 2.700615 4.737196 5.069197 2.925148 3.836830 4.141923 4.838033 2.679466 4.942375 4.125075 4.827092 5.191875 4.904670 0.000000 4.172559 6.660775 3.358226 2.591405 2.075889 2.612551 4.235631 2.150744 4.311678 3.983149 1.088716 2.774083 4.943205 5.726174 3.627602 3.337498 4.692591 4.468476 3.319797 5.024343 3.833313 5.193183 4.574457 4.507598 1.768680 0.000000 5.599645 9.223714 2.703105 2.965460 2.977138 3.008494 3.039647 3.288599 2.142139 2.745070 3.693140 4.746315 1.094874 2.171974 5.641956 5.528144 6.970298 6.875663 2.985454 7.483471 2.992292 3.055648 2.688506 3.796369 4.419522 4.404619 0.000000 6.305536 9.526931 3.369444 3.752516 4.636676 4.709456 4.693013 4.213510 2.122100 2.801154 5.074149 5.399372 1.095657 2.162613 6.248238 6.031182 7.450648 7.265422 4.616090 7.878185 4.706627 2.480605 2.544384 3.575186 5.755624 5.787870 1.761540 0.000000 4.549966 9.219428 2.671314 4.450167 3.669181 4.443024 3.369202 3.908210 2.815307 4.223323 4.203721 5.059197 2.176818 1.092549 5.336511 6.249414 6.649167 7.410973 2.916590 7.561595 4.226994 3.142326 4.658698 4.988840 4.328592 5.246261 2.539310 3.077864 0.000000 5.425932 9.542832 3.362406 5.010385 5.114551 5.730222 4.913921 4.724561 2.808207 4.258860 5.467870 5.692230 2.174116 1.094896 5.997258 6.709360 7.175011 7.787165 4.581034 7.971519 5.568352 2.601738 4.567485 4.824253 5.703067 6.459013 3.082958 2.509590 1.769185 0.000000 6.269369 10.643779 3.966410 5.222987 4.663712 4.992769 3.789592 5.111647 3.490454 4.730309 5.466086 6.394909 2.173260 1.093239 6.879584 7.416318 8.187885 8.648629 3.925070 8.969629 4.469467 3.785062 4.780049 5.574874 5.810864 6.401773 2.509161 2.511541 1.766001 1.769665 0.000000 4.915700 4.865473 3.825528 2.336280 4.721607 5.037551 6.747576 2.692844 4.074983 2.976021 3.613797 2.138863 5.330838 6.495938 3.369008 1.081565 3.858238 2.135883 5.861651 3.366706 6.250472 4.520796 3.625133 2.611604 4.238646 3.329078 5.269733 5.758608 6.425684 6.837389 7.387135 0.000000 2.786930 2.861518 5.048321 5.848355 6.571555 7.705076 8.376016 4.749562 6.087509 6.243961 5.253114 3.420649 7.419278 7.662287 2.153571 3.858153 1.081483 3.403280 7.066315 2.154072 8.646978 5.967718 7.316541 5.856715 4.715052 5.512591 7.729788 8.193279 7.096520 7.626249 8.710505 4.939705 0.000000 5.626668 2.879886 5.663609 4.730092 6.838090 7.329610 8.952304 4.685799 6.049786 5.144199 5.512309 3.419685 7.474916 8.478498 3.862405 2.152916 3.403943 1.082047 7.915098 2.154529 8.568803 6.172849 5.857145 4.435596 5.773833 5.172727 7.577625 7.891774 8.328634 8.625688 9.467400 2.465647 4.299346 0.000000 3.925393 8.821065 3.100617 4.413326 2.128858 3.236057 2.153579 3.542227 4.092955 5.001247 2.824874 4.664658 3.882106 3.553865 4.847797 5.931108 6.181308 7.073902 1.077863 7.159578 3.156259 4.790105 5.559061 5.817785 2.609236 3.772297 3.534545 4.950160 2.610252 4.356495 3.954618 6.182245 6.595820 8.031885 0.000000 7.467036 11.133335 5.340840 4.890367 3.134773 2.099428 2.153923 5.214307 5.439394 5.534441 4.485325 6.683362 4.619979 5.130802 7.599275 7.359174 8.923286 8.715200 3.140668 9.400838 1.078865 6.475948 5.311449 6.599716 5.166722 4.695313 3.546584 5.115824 5.020108 6.218039 4.934202 6.961313 9.677115 9.335018 4.169559 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.03,-1.9279,1.5239;5.73,.0336,-.2191;-.9327,.3217,.9334;-.7822,1.4364,-1.031;-2.3658,-1.0051,-1.1511;-3.1298,-.3654,-2.0809;-4.4383,-1.3671,-.531;-.366,.2605,-.3681;-1.4236,1.6693,1.1912;-.9102,2.4511,-.0184;-.9161,-.9446,-1.1536;1.17,.1719,-.2928;-2.9389,1.6606,1.3369;-3.422,.7881,2.495;1.8625,-.7482,.5054;1.9378,1.0332,-1.0826;3.254,-.799,.5362;3.328,1.0086,-1.0745;-3.1631,-1.5812,-.2352;3.9696,.0886,-.2563;-4.3583,-.6134,-1.6636;-.953,2.0134,2.1154;-1.6121,3.1991,-.3831;.0619,2.9129,.1772;-.5441,-1.8705,-.7216;-.5694,-.8749,-2.1833;-3.3818,1.3295,.3919;-3.255,2.6978,1.494;-3.1165,-.2523,2.3607;-3.0109,1.1404,3.4467;-4.5124,.809,2.5706;1.4294,1.7462,-1.7173;3.763,-1.5175,1.1642;3.8943,1.6925,-1.693;-2.7782,-2.1471,.5975;-5.2228,-.2486,-2.1962; 0.5397993 0.1458395 0.1438121 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.22D-07 NBFU= 967 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= 1076 1076 1076 1076 1076 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94344022117 -1778.00713188295 -0.063691661779 -1778.00707267429 0.000059208656 -1778.00758511476 -0.000512440466 -1778.00761803460 -0.000032919846 -1778.00762190618 -0.000003871572 -1778.00762231840 -0.000000412221 -1778.00762234853 -0.000000030131 -1778.00762235347 -0.000000004944 -1778.00762235368 -0.000000000205 -1778.00762235363 0.000000000043 -1778.00762235352 0.000000000115 -1778.00762235 12 1.771900392164e+03 -8.224925314211e+03 2.655177822827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT34842.300S 2021-08-27T15:14:16.000 -101.56253 -101.56093 -19.14904 -19.13997 -14.40537 -14.34492 -14.31348 -10.30200 -10.25438 -10.24978 -10.23943 -10.22432 -10.22198 -10.22195 -10.21907 -10.20618 -10.19948 -10.19314 -10.19242 -10.16080 -10.14999 -9.47726 -9.47594 -7.24106 -7.23980 -7.23256 -7.23214 -7.23125 -7.23065 -1.10583 -1.08298 -1.00684 -0.91519 -0.91081 -0.87961 -0.85281 -0.83703 -0.81015 -0.76868 -0.75655 -0.74005 -0.71672 -0.65064 -0.64739 -0.63141 -0.62558 -0.60470 -0.59865 -0.58461 -0.54802 -0.53557 -0.51157 -0.50368 -0.49667 -0.47902 -0.47446 -0.47110 -0.45890 -0.44526 -0.44353 -0.43693 -0.42687 -0.42434 -0.41673 -0.40955 -0.40673 -0.39578 -0.38092 -0.37620 -0.37067 -0.36100 -0.35712 -0.34498 -0.33975 -0.33409 -0.33119 -0.32761 -0.32003 -0.30381 -0.29703 -0.29127 -0.27827 -0.27340 -0.26872 -0.25731 -0.04055 -0.03741 -0.01377 -0.00864 0.00279 0.01014 0.01572 0.01910 0.02289 0.02690 0.03147 0.03341 0.03949 0.04011 0.04300 0.05041 0.05382 0.05556 0.05858 0.06664 0.06837 0.07278 0.07452 0.07898 0.08029 0.08560 0.09149 0.09253 0.09866 0.10089 0.10698 0.10732 0.10872 0.11107 0.11705 0.11780 0.12160 0.12579 0.13128 0.13341 0.13496 0.13841 0.13936 0.14253 0.15119 0.15326 0.15504 0.16136 0.16396 0.16619 0.16861 0.17296 0.17665 0.17976 0.18059 0.18368 0.18617 0.18735 0.19108 0.19184 0.19375 0.19874 0.20251 0.20608 0.20713 0.21172 0.21314 0.21377 0.21687 0.21902 0.22016 0.22129 0.22305 0.22726 0.22869 0.23531 0.23638 0.23805 0.24178 0.24488 0.24806 0.24987 0.25226 0.25625 0.25952 0.26165 0.26261 0.26381 0.27051 0.27308 0.27857 0.28005 0.28213 0.28554 0.28874 0.29306 0.29545 0.29766 0.30113 0.30464 0.30743 0.31635 0.32229 0.32338 0.32580 0.32995 0.33381 0.34253 0.34880 0.35149 0.35631 0.35961 0.36194 0.36325 0.36566 0.37144 0.37587 0.37995 0.38647 0.38972 0.39324 0.39673 0.40068 0.40268 0.40802 0.41127 0.41189 0.41624 0.41825 0.42295 0.42907 0.43374 0.43753 0.44173 0.44516 0.44810 0.45565 0.45837 0.46484 0.46980 0.47239 0.47635 0.48079 0.48552 0.48818 0.49516 0.49982 0.50279 0.50498 0.50972 0.51513 0.52091 0.52572 0.53040 0.53337 0.53938 0.54099 0.54801 0.55232 0.55482 0.56365 0.56534 0.56678 0.56919 0.57374 0.57747 0.57971 0.58327 0.58734 0.58878 0.59374 0.59805 0.60101 0.60647 0.61141 0.61564 0.61778 0.62057 0.62765 0.63004 0.63417 0.63529 0.63923 0.64326 0.64799 0.65115 0.65614 0.65921 0.66030 0.67420 0.67658 0.68041 0.68455 0.68955 0.69444 0.69932 0.70261 0.70400 0.70981 0.71351 0.71768 0.72798 0.72961 0.73184 0.73821 0.74051 0.75411 0.76109 0.76768 0.77254 0.77615 0.77874 0.78208 0.79219 0.79499 0.79832 0.80429 0.80750 0.81216 0.82026 0.82116 0.82937 0.83283 0.84077 0.84866 0.85538 0.85863 0.86633 0.87434 0.88440 0.89207 0.89443 0.89896 0.90625 0.90865 0.91369 0.91546 0.93523 0.93964 0.94478 0.95188 0.95620 0.96398 0.96863 0.97695 0.98407 0.98836 0.99736 1.00252 1.01440 1.01582 1.01851 1.03184 1.03577 1.04341 1.04898 1.05343 1.06166 1.06628 1.07259 1.08092 1.08241 1.08404 1.08962 1.09958 1.10689 1.10890 1.11500 1.12062 1.12169 1.13126 1.13595 1.13910 1.14305 1.14908 1.15019 1.15345 1.15907 1.16204 1.16400 1.17198 1.17703 1.18086 1.18857 1.18923 1.19378 1.20074 1.20736 1.20854 1.21768 1.21882 1.22659 1.23511 1.23551 1.23864 1.24614 1.25288 1.25654 1.26038 1.26575 1.26982 1.27558 1.28130 1.28344 1.29273 1.29630 1.30416 1.30607 1.31558 1.31799 1.32478 1.32791 1.33335 1.33782 1.34021 1.34368 1.35178 1.35601 1.36213 1.36505 1.37088 1.38028 1.38261 1.38848 1.39253 1.39848 1.40082 1.40753 1.41309 1.42016 1.43036 1.43308 1.43580 1.44362 1.45404 1.45822 1.46535 1.47081 1.47818 1.48339 1.49088 1.49555 1.49928 1.51726 1.52240 1.52576 1.52794 1.53799 1.54189 1.55063 1.55892 1.55983 1.56871 1.57690 1.58221 1.59487 1.60461 1.60984 1.61722 1.62332 1.62629 1.63190 1.63787 1.64778 1.65194 1.66050 1.66693 1.67017 1.68146 1.68876 1.69891 1.70373 1.71257 1.71797 1.72561 1.73161 1.74276 1.75447 1.76845 1.77232 1.78296 1.79016 1.79949 1.80773 1.81454 1.82816 1.84543 1.85014 1.86700 1.87540 1.87835 1.88260 1.89305 1.90877 1.91588 1.92663 1.92932 1.94580 1.95124 1.95800 1.96404 1.97648 1.98525 1.99232 2.00343 2.01249 2.02645 2.03069 2.04250 2.04675 2.06374 2.06644 2.07517 2.08179 2.08733 2.09839 2.10707 2.10912 2.11692 2.11777 2.13669 2.14445 2.15564 2.15867 2.16785 2.17074 2.17930 2.19744 2.19849 2.20009 2.20618 2.21460 2.22237 2.23534 2.23791 2.24703 2.26311 2.27228 2.28078 2.28676 2.28904 2.30305 2.31902 2.32721 2.33204 2.33649 2.35011 2.35313 2.37671 2.38248 2.40993 2.41536 2.42146 2.42522 2.43024 2.43581 2.45037 2.45869 2.46166 2.48089 2.49267 2.51391 2.53112 2.53961 2.55253 2.55924 2.58337 2.59272 2.59844 2.61798 2.63533 2.65491 2.66623 2.67165 2.69289 2.70494 2.72922 2.73799 2.74890 2.76426 2.77622 2.78708 2.79239 2.79618 2.80784 2.81767 2.83046 2.83876 2.84448 2.85100 2.85885 2.86302 2.86987 2.87572 2.87917 2.88838 2.89552 2.91110 2.91472 2.92606 2.93007 2.94053 2.94632 2.95978 2.96332 2.97072 2.97794 2.98242 2.99123 3.00365 3.01300 3.02004 3.02888 3.03731 3.04897 3.05968 3.07730 3.08677 3.09257 3.09314 3.10611 3.11280 3.13815 3.14425 3.14898 3.16081 3.16368 3.16893 3.17754 3.19217 3.19934 3.20348 3.21569 3.21845 3.22814 3.23020 3.24156 3.24492 3.24925 3.25866 3.27066 3.28355 3.29392 3.29691 3.30456 3.30942 3.31735 3.32175 3.33175 3.34819 3.36054 3.36319 3.36901 3.37417 3.37644 3.38732 3.39369 3.39745 3.41120 3.41419 3.42608 3.43246 3.44661 3.45424 3.45836 3.48515 3.49044 3.50515 3.50812 3.51635 3.52271 3.53991 3.54676 3.56283 3.57775 3.58849 3.59584 3.61058 3.61679 3.63426 3.64347 3.64823 3.65542 3.66557 3.67908 3.68515 3.69365 3.70909 3.71572 3.73912 3.74358 3.76063 3.76970 3.79193 3.80143 3.80988 3.83165 3.84171 3.84650 3.86293 3.87268 3.89089 3.90433 3.91084 3.91951 3.94130 3.95280 3.95465 3.97094 3.99271 4.00603 4.02214 4.04048 4.04678 4.05305 4.06508 4.06772 4.08401 4.09530 4.11514 4.12586 4.14532 4.15580 4.15703 4.18007 4.18614 4.19360 4.20898 4.21508 4.22662 4.23179 4.25436 4.25577 4.26184 4.27814 4.28203 4.28764 4.31244 4.32310 4.32899 4.34166 4.35638 4.35838 4.36178 4.37301 4.38325 4.39631 4.39799 4.40559 4.41700 4.42228 4.43657 4.44472 4.44875 4.46146 4.47464 4.48766 4.49473 4.50585 4.51383 4.51701 4.54052 4.54347 4.55518 4.57269 4.57775 4.58571 4.60008 4.61230 4.61644 4.63359 4.64231 4.65797 4.66684 4.67982 4.69985 4.72014 4.72801 4.73427 4.75057 4.77079 4.78198 4.79735 4.81079 4.86187 4.88670 4.88915 4.89705 4.90519 4.91591 4.93649 4.95833 4.97676 5.00257 5.01510 5.06848 5.11114 5.12192 5.14713 5.15058 5.15483 5.19756 5.23028 5.23773 5.26121 5.26495 5.27672 5.28282 5.29046 5.29701 5.33756 5.38297 5.40249 5.42724 5.44860 5.46422 5.48446 5.50195 5.52495 5.53223 5.58025 5.58808 5.61305 5.63525 5.64808 5.71347 5.72310 5.75034 5.76818 5.78524 5.79514 5.80080 5.82043 5.83237 5.84362 5.85975 5.86394 5.86652 5.90717 5.91027 5.92385 5.96962 5.98327 6.02609 6.08331 6.09538 6.09999 6.15679 6.17362 6.21810 6.24303 6.41419 6.49153 6.49569 6.55492 6.57401 6.67932 6.73199 7.09520 7.11831 7.15576 7.18100 7.19163 7.20220 7.21986 7.22753 7.25445 7.26698 7.28058 7.30092 7.31054 7.34025 7.35871 7.36456 7.38899 7.39485 7.41179 7.42356 7.42696 7.43364 7.45340 7.46096 7.47423 7.48456 7.53220 7.56266 7.59348 7.61835 7.62327 7.64512 7.69221 7.72593 7.74470 7.78411 7.80103 7.82503 7.83429 7.84599 7.85316 7.87921 7.90063 7.94380 7.96347 7.96790 7.97573 7.98633 8.02093 8.03608 8.08014 8.12877 8.15611 8.18176 8.23346 8.26021 8.27922 8.29309 8.31447 8.36943 8.39679 8.42173 8.46040 8.47798 8.64893 8.68418 8.70779 8.80494 8.88691 9.35454 10.02522 10.09669 10.18777 10.44884 10.50094 10.53755 10.57031 10.58282 10.67387 10.71017 10.78834 10.91466 10.98146 11.09268 11.28635 11.48982 12.28756 14.52162 14.54150 14.55933 14.60309 14.62906 14.71496 14.91582 14.96752 15.04407 15.30583 24.00283 24.30438 24.39286 24.46523 24.49368 24.51678 24.57205 24.91764 24.94530 25.00086 25.15515 25.33736 25.39370 25.77358 26.02438 26.20870 27.07921 27.29878 28.09685 28.46337 36.18897 36.22185 36.32842 50.36089 50.38622 216.03276 216.12715 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.521689 -0.344816 -0.573823 -0.797910 -0.172883 -0.700199 -0.949027 1.160707 0.281894 -0.136060 -0.249536 0.754961 -0.210099 -0.683258 0.763867 -0.305438 -1.247581 -0.834258 0.365376 1.259740 0.463614 0.135999 0.169247 0.176279 0.205564 0.188141 0.187208 0.142571 0.180697 0.156594 0.153197 0.182777 0.167474 0.171238 0.260199 0.199233 -0.00000 2.8525 3.0411 0.8564 4.2566 -162.6289 -126.0598 -140.9694 -7.3545 -6.3091 2.1810 -19.4095 17.1595 2.2500 -7.3545 -6.3091 2.1810 39.6654 26.4784 16.6096 5.4133 53.4419 -1.7152 13.2458 4.3509 7.3839 -13.5337 -8448.3523 -1330.4003 -1381.6728 -292.1560 123.9802 -50.9918 -22.0723 -33.8695 -4.1636 -1556.9889 -1479.5506 -438.3889 -54.0129 -36.4470 6.8548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 PAULAPLA 2021-08-27T00:00:00.000 0 Single Point etaconazole_RSCONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0076224 RMSD=5.862e-09 Dipole=0.0580678,-1.6730172,0.0462968 Quadrupole=3.6629871,-5.2737537,1.6107667,13.8859629,0.5675626,-5.1355201 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3078880603 0.368047652 -2.2146580878 0 4.3076244935 -3.6798301018 -0.3196182696 0 -1.2650135315 0.14993511 -0.6038985896 0 -1.150056011 -0.2871824706 1.6140954237 0 -0.9182694893 2.5344248837 0.9301411272 0 -1.5588903929 2.7869803651 2.1062266679 0 -2.4792859293 3.9905263364 0.4262770562 0 -0.3807187685 0.1372025603 0.5080430573 0 -2.4866260893 -0.5694795706 -0.2668357245 0 -2.1520851431 -1.1801164707 1.0945548969 0 0.1437220517 1.5528595358 0.8126599733 0 0.8062895774 -0.8108614027 0.2527449581 0 -3.6740338728 0.3830237675 -0.2537810866 0 -3.9172703661 1.0519227146 -1.6062138941 0 1.5950861166 -0.7827270794 -0.905011062 0 1.1519623368 -1.743593247 1.2353679536 0 2.6657772345 -1.6539888912 -1.0906402348 0 2.2140189505 -2.6275814949 1.0809093646 0 -1.4893490392 3.2497086462 -0.0540968268 0 2.9578386957 -2.5713034312 -0.0900134353 0 -2.4813122441 3.6625236624 1.7490590474 0 -2.6259531898 -1.343198098 -1.0257377798 0 -2.9903425186 -1.1806425179 1.7891318364 0 -1.7435903283 -2.1902915687 0.9990901073 0 0.8121936503 1.8796771644 0.0197465712 0 0.6993906916 1.5230337209 1.7484196255 0 -3.5144504884 1.1343316224 0.5264878155 0 -4.5541964133 -0.2008871917 0.0374665948 0 -3.0507528287 1.6395490374 -1.91847308 0 -4.115111687 0.304253314 -2.3812274563 0 -4.7777974075 1.7245921095 -1.5595219361 0 0.56723392 -1.7797523685 2.1445262655 0 3.256232583 -1.6126133372 -1.995767943 0 2.4529319996 -3.3421790247 1.8575018128 0 -1.1458211741 3.2122252561 -1.0750628602 0 -3.1699187874 4.0846576121 2.464303358