Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization fenarimol CONF1 water EM64L-G16RevC.01 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 85 85 572 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12Cl2N2O)] C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1006999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1344,2.7735,1.2415;-5.091,-.4693,-.7127;.9694,-.0178,2.0595;1.5736,-3.2858,-1.2618;2.7493,-3.3589,.7851;.7753,-.1366,.6683;-.712,-.1638,.3169;1.5069,1.0045,-.0524;1.3599,-1.4895,.2909;-1.6104,-.7448,1.2064;-1.1888,.3152,-.8977;1.1621,2.3417,.1638;2.568,.7697,-.9224;1.0619,-2.1145,-.9133;2.2361,-2.1777,1.1164;-2.9579,-.8377,.8989;-2.5333,.2219,-1.2235;1.8211,3.3863,-.4616;3.2417,1.8034,-1.5574;-3.4091,-.3527,-.3182;2.867,3.1155,-1.3301;2.3927,-3.8517,-.3876;-1.2705,-1.1354,2.1562;-.5182,.7726,-1.6139;2.892,-.2419,-1.1192;.4535,.7275,2.3893;.3907,-1.6577,-1.6315;2.5431,-1.7797,2.0738;-3.6441,-1.2876,1.6032;-2.8874,.5995,-2.1727;1.5216,4.4074,-.2694;4.0589,1.5738,-2.2271;3.382,3.931,-1.8189;2.8103,-4.8119,-.663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860947/Gau-12189.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860947/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF1/opt-b3lyp- #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 fenarimol CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7403 1.7315 1.4096 0.9645 1.3249 1.3249 1.3299 1.321 1.5285 1.5352 1.5214 1.3914 1.39 1.3977 1.3921 1.3891 1.3866 1.3853 1.0818 1.3865 1.0826 1.3845 1.3876 1.0802 1.0839 1.0813 1.3857 1.0813 1.3844 1.0812 1.3862 1.0813 1.3833 1.0813 1.0813 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 109.2054 116.2865 116.636 111.2472 109.5763 105.4777 111.6571 107.5168 111.1849 119.2568 121.9077 118.7555 121.3875 122.093 116.4954 122.1888 122.4432 115.3649 120.9426 120.6106 118.4468 120.9808 120.7424 118.2768 121.131 116.5598 122.3091 122.0295 120.0239 117.9465 122.8819 115.9432 121.174 122.4371 115.972 121.5909 119.2203 120.0423 120.7371 119.1877 120.0218 120.7899 119.6526 120.0195 120.3277 119.9927 119.4876 120.5197 119.5242 119.5653 120.9104 119.5154 119.6805 120.8039 126.3899 116.7069 116.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 -51.5546 72.3998 -167.8345 0.4825 -179.8534 -0.3891 179.6527 0.5779 -179.3908 -0.1316 179.8266 -32.7373 150.5562 -155.5025 27.7909 82.2849 -94.4216 -62.3024 115.8475 61.4117 -120.4384 -178.5078 -0.358 163.2137 -17.46 44.4164 -136.2573 -78.0885 101.2378 -177.3293 2.6398 -0.5183 179.4509 176.8367 -3.2463 0.1142 -179.9689 -1.0904 179.0877 -179.339 0.8391 -178.992 0.8597 -0.7568 179.095 179.2906 -0.3564 -0.0802 -179.7271 -179.8457 0.1214 -0.4767 179.4904 0.5076 -179.6951 -179.4622 0.3351 0.2912 -179.9926 -179.6277 0.0884 179.7924 -0.0104 -0.378 179.8192 0.2185 -179.8537 -179.6362 0.2917 179.8121 -0.0899 0.0163 -179.8858 179.7936 -0.3044 0.0797 179.9817 -0.2025 179.9929 179.5997 -0.205 0.2806 -179.917 -179.6466 0.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 594 A 572 A 922 594 2007.9081382236 34 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= 572 RedAO= T EigKep= 1.60D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.37D-07 NBFU= 567 Berny optimization. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00474 0.01279 0.01464 0.01511 0.01570 0.01681 0.02088 0.02215 0.02234 0.02239 0.02248 0.02261 0.02268 0.02272 0.02277 0.02279 0.02283 0.02285 0.02288 0.02292 0.02295 0.02349 0.02390 0.02499 0.02564 0.02689 0.03294 0.04504 0.07595 0.08824 0.10099 0.15227 0.15774 0.15967 0.15984 0.16000 0.16001 0.16004 0.16017 0.16022 0.16062 0.16200 0.16602 0.18909 0.20350 0.20976 0.22002 0.22011 0.22700 0.23101 0.23304 0.23467 0.24083 0.24540 0.24876 0.25251 0.27520 0.28028 0.29446 0.30290 0.31034 0.31461 0.33457 0.35638 0.35730 0.35740 0.35760 0.35832 0.35838 0.35840 0.35847 0.35856 0.35901 0.36079 0.37435 0.41847 0.43342 0.43459 0.44474 0.45408 0.45728 0.46285 0.47461 0.47833 0.47896 0.48008 0.48291 0.48524 0.51858 0.54154 0.54575 0.56440 0.59067 0.59443 0.60870 -5.40349485e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.35872 3.33963 2.72606 1.82699 2.53460 2.52003 2.52863 2.52522 2.90623 2.92087 2.89465 2.64026 2.63833 2.65320 2.64582 2.62767 2.63608 2.63075 2.04540 2.63317 2.04632 2.62689 2.63285 2.04334 2.04676 2.04602 2.62865 2.04583 2.62576 2.04549 2.63150 2.04584 2.62751 2.04736 2.04742 2.04877 1.89734 2.02915 2.02734 1.93212 1.91873 1.81074 1.94024 1.91772 1.94046 2.08475 2.12055 2.07660 2.13700 2.11630 2.02962 2.15543 2.10527 2.02234 2.11026 2.09331 2.07960 2.11021 2.10054 2.07243 2.12063 2.02343 2.13901 2.13057 2.08335 2.06923 2.13866 2.02951 2.11501 2.14010 2.03744 2.10564 2.07423 2.10357 2.10538 2.07429 2.10235 2.10654 2.08636 2.09178 2.10504 2.09473 2.08649 2.10197 2.08118 2.08134 2.12066 2.08595 2.08756 2.10967 2.20871 2.03822 2.03626 -0.96232 1.18809 -3.01862 0.00057 3.13949 -0.00554 3.13740 0.00743 -3.13137 0.00161 -3.14132 -0.58079 2.61574 -2.71871 0.47783 1.40893 -1.67772 -1.01918 2.14786 1.12645 -1.98969 -3.01424 0.15280 2.50313 -0.65709 0.43686 -2.72336 -1.71856 1.40440 -3.10484 0.04250 -0.01680 3.13054 3.09962 -0.04332 0.01273 -3.13022 -0.01125 -3.13587 3.10608 -0.01854 3.13093 -0.00197 0.01329 -3.11961 3.13115 -0.00764 0.00738 -3.13141 -3.13594 0.00276 -0.01161 3.12709 0.00974 -3.13441 -3.13755 0.00148 -0.00173 3.13712 3.14119 -0.00314 -3.11429 0.02145 0.01121 -3.13624 -0.00087 -3.14068 3.13209 -0.00771 -3.14055 0.00161 0.00360 -3.13741 3.13660 -0.00557 -0.00225 3.13877 0.00218 3.13928 -3.13351 0.00359 -0.00719 3.13895 3.13260 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00006 -0.00004 0.00000 -0.00006 0.00006 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 3.35872 3.33964 2.72605 1.82699 2.53460 2.52002 2.52861 2.52522 2.90622 2.92086 2.89463 2.64026 2.63833 2.65320 2.64582 2.62767 2.63609 2.63076 2.04540 2.63317 2.04632 2.62689 2.63285 2.04334 2.04677 2.04602 2.62864 2.04583 2.62576 2.04549 2.63150 2.04583 2.62751 2.04736 2.04742 2.04877 1.89732 2.02915 2.02734 1.93211 1.91875 1.81073 1.94026 1.91771 1.94046 2.08473 2.12057 2.07661 2.13700 2.11631 2.02961 2.15542 2.10528 2.02235 2.11026 2.09331 2.07960 2.11021 2.10054 2.07243 2.12062 2.02343 2.13902 2.13057 2.08336 2.06922 2.13866 2.02952 2.11501 2.14010 2.03744 2.10564 2.07423 2.10356 2.10539 2.07428 2.10235 2.10654 2.08635 2.09178 2.10503 2.09473 2.08649 2.10196 2.08118 2.08134 2.12067 2.08595 2.08756 2.10967 2.20871 2.03822 2.03625 -0.96233 1.18810 -3.01861 0.00054 3.13944 -0.00540 3.13716 0.00747 -3.13128 0.00147 -3.14109 -0.58077 2.61576 -2.71871 0.47782 1.40893 -1.67772 -1.01914 2.14786 1.12650 -1.98968 -3.01419 0.15281 2.50305 -0.65711 0.43680 -2.72336 -1.71863 1.40440 -3.10484 0.04250 -0.01680 3.13055 3.09962 -0.04332 0.01272 -3.13022 -0.01126 -3.13589 3.10611 -0.01852 3.13092 -0.00197 0.01325 -3.11964 3.13115 -0.00762 0.00732 -3.13146 -3.13594 0.00270 -0.01155 3.12709 0.00975 -3.13441 -3.13755 0.00148 -0.00173 3.13712 3.14119 -0.00315 -3.11429 0.02144 0.01122 -3.13624 -0.00085 -3.14066 3.13211 -0.00770 -3.14055 0.00161 0.00361 -3.13742 3.13659 -0.00557 -0.00225 3.13877 0.00216 3.13929 -3.13353 0.00360 -0.00718 3.13893 3.13261 -0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000235 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.118450e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7774 1.7673 1.4426 0.9668 1.3413 1.3335 1.3381 1.3363 1.5379 1.5457 1.5318 1.3972 1.3961 1.404 1.4001 1.3905 1.395 1.3921 1.0824 1.3934 1.0829 1.3901 1.3932 1.0813 1.0831 1.0827 1.391 1.0826 1.3895 1.0824 1.3925 1.0826 1.3904 1.0834 1.0834 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.7093 116.2619 116.1582 110.7023 109.9351 103.7478 111.1678 109.8773 111.1803 119.4472 121.4987 118.9806 122.4413 121.2553 116.2885 123.497 120.6232 115.8718 120.9089 119.9379 119.1524 120.9063 120.352 118.7416 121.5029 115.9341 122.5564 122.0727 119.3674 118.5581 122.5363 116.2826 121.1809 122.619 116.7367 120.6441 118.8449 120.5256 120.6294 118.8479 120.4558 120.6961 119.5395 119.85 120.6097 120.0189 119.5472 120.4338 119.2427 119.2523 121.5051 119.516 119.6083 120.8752 126.5497 116.7812 116.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 -55.1366 68.0725 -172.9541 0.0325 179.8794 -0.3173 179.7596 0.4257 -179.4146 0.0923 -179.9846 -33.2771 149.871 -155.7705 27.3776 80.7257 -96.1262 -58.3948 123.0632 64.5409 -114.0011 -172.703 8.755 143.4189 -37.6485 25.0302 -156.0372 -98.4662 80.4664 -177.894 2.4352 -0.9624 179.3668 177.5953 -2.4823 0.7291 -179.3485 -0.6448 -179.6721 177.965 -1.0622 179.3889 -0.1131 0.7612 -178.7407 179.4019 -0.4377 0.4227 -179.4168 -179.6759 0.1583 -0.6651 179.1691 0.5583 -179.5885 -179.7685 0.0848 -0.0994 179.7435 179.977 -0.1801 -178.4356 1.2288 0.6421 -179.6934 -0.0501 -179.9476 179.4557 -0.4418 -179.9404 0.0925 0.2066 -179.7606 179.7137 -0.3192 -0.1288 179.8384 0.1248 179.8677 -179.5371 0.2059 -0.4118 179.8486 179.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429666732 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1344,2.7735,1.2415;-5.0909,-.4693,-.7127;.9694,-.0178,2.0595;1.5736,-3.2858,-1.2618;2.7493,-3.3589,.7851;.7753,-.1366,.6683;-.712,-.1638,.3169;1.5069,1.0045,-.0524;1.3599,-1.4895,.2909;-1.6104,-.7448,1.2064;-1.1888,.3152,-.8977;1.1621,2.3417,.1638;2.5681,.7697,-.9224;1.0619,-2.1145,-.9133;2.2361,-2.1777,1.1164;-2.9579,-.8377,.8989;-2.5333,.2219,-1.2235;1.8211,3.3863,-.4616;3.2417,1.8034,-1.5574;-3.4091,-.3527,-.3182;2.867,3.1155,-1.3301;2.3927,-3.8517,-.3876;-1.2705,-1.1354,2.1562;-.5182,.7726,-1.6139;2.892,-.2419,-1.1192;.4534,.7275,2.3893;.3907,-1.6577,-1.6315;2.5431,-1.7797,2.0738;-3.6442,-1.2876,1.6032;-2.8874,.5995,-2.1727;1.5216,4.4074,-.2694;4.0589,1.5738,-2.2271;3.382,3.931,-1.8189;2.8103,-4.8119,-.663; 0.000000 6.237142 0.000000 3.111006 6.679521 0.000000 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1.390418 7.215217 0.000000 7.348442 8.466869 4.752052 1.333543 1.336289 4.210701 4.970487 4.972585 2.679274 5.409918 5.666081 6.364556 4.669652 2.271591 2.269959 6.423790 6.640605 7.280852 5.842900 6.962330 7.057146 0.000000 4.256264 4.870769 2.510264 4.759667 5.050015 2.723554 2.152451 4.156279 3.259479 1.082379 3.390318 4.730036 5.275876 3.727991 4.093425 2.139541 3.871323 6.116175 6.551442 3.375235 6.911437 5.264820 0.000000 3.649848 4.866786 4.063782 4.809552 5.817604 2.773001 2.156319 2.548776 3.555510 3.393654 1.082864 2.950735 3.035146 3.586523 4.844911 3.871709 2.136661 3.712225 3.773909 3.372473 4.071680 5.730630 4.293895 0.000000 4.925271 7.882832 3.816381 3.520637 3.485236 2.758511 3.795994 2.148107 2.417281 5.031038 3.974817 3.370191 1.081287 2.853090 2.806296 6.129555 5.289723 3.854533 2.133232 6.218029 3.380539 3.731082 5.341080 3.408448 0.000000 2.378846 6.544816 0.966803 5.522636 4.982931 1.977485 2.583665 2.674525 3.199570 2.865320 3.730552 2.821867 3.970958 4.373668 3.680430 4.104797 4.756648 4.131052 4.994912 4.887476 5.062182 5.698359 2.617649 4.132952 4.431881 0.000000 5.580895 5.447936 4.010621 2.063634 3.808109 2.818570 2.572130 3.648528 2.160116 3.201974 2.745245 4.842488 3.791047 1.083101 3.363551 3.865636 3.490714 5.868840 5.025266 3.971886 5.946444 3.241677 3.700911 2.978918 3.285231 4.629374 0.000000 5.163558 8.589660 2.464441 3.805557 2.065508 2.754365 4.175152 3.298444 2.158193 4.728833 5.242812 4.365300 3.490343 3.359231 1.082708 6.099095 6.509241 5.313975 4.617416 6.852885 5.419963 3.243747 4.340645 5.297333 3.202766 3.346754 4.289807 0.000000 5.509618 2.871556 4.836345 6.162866 7.130573 4.689459 3.408292 5.901461 5.246505 2.154320 3.871529 6.258370 6.992385 5.202586 6.313051 1.082607 3.405935 7.539756 8.163782 2.154406 8.408797 7.001979 2.469315 4.954294 7.087227 4.712059 4.691560 6.722372 0.000000 5.056002 2.871420 5.794614 6.193709 7.686757 4.713983 3.407678 4.898411 5.429360 3.871393 2.154589 5.046158 5.494191 5.094825 6.818519 3.406455 1.082425 5.759516 6.153982 2.153575 6.280083 7.351292 4.953739 2.462831 5.763707 5.694236 4.137943 7.371384 4.299313 0.000000 2.785542 8.318864 5.059862 7.998104 7.730579 4.731315 5.178517 3.422114 5.953037 6.274171 5.006207 2.145343 3.856001 6.840250 6.529016 7.069637 5.966988 1.082609 3.390790 6.917879 2.155563 8.324649 6.717131 4.433634 4.937074 4.649638 6.807742 6.214530 7.991477 6.194053 0.000000 5.621042 9.386015 5.626003 5.825119 5.655256 4.713538 5.632579 3.415621 4.804684 6.994871 5.435549 3.846196 2.145620 5.238259 5.047130 7.991731 6.658697 3.390725 1.083417 7.827763 2.152479 5.968224 7.416079 4.526646 2.444453 5.976814 5.472726 5.127217 9.022080 6.838855 4.294274 0.000000 4.837795 9.593326 6.114773 7.754121 7.492048 5.461370 6.180111 3.915771 6.178173 7.502792 5.866186 3.384835 3.398727 6.863979 6.567742 8.393524 6.958999 2.145655 2.157138 8.137530 1.083448 7.981771 7.978400 4.968923 4.279889 6.074281 6.934216 6.380212 9.415446 7.042562 2.479101 2.495213 0.000000 8.429024 9.298202 5.794520 2.063161 2.064360 5.294823 6.018677 6.017857 3.763431 6.396526 6.668701 7.412656 5.608943 3.247545 3.244986 7.342443 7.580217 8.277812 6.695142 7.872027 7.963820 1.084162 6.220611 6.715992 4.613892 6.748366 4.117509 4.119947 7.860179 8.250197 9.333008 6.693822 8.840872 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0311,-2.8036,1.3974;5.2448,.2827,-.6878;-.8964,.0931,2.0691;-1.2936,3.5784,-.996;-3.0045,3.1919,.6196;-.6922,.1884,.6443;.8083,.1676,.3076;-1.4411,-.9576,-.0733;-1.2886,1.5518,.2814;1.7193,.7469,1.1944;1.2784,-.36,-.8965;-1.1897,-2.3109,.2033;-2.3941,-.6939,-1.0645;-.7485,2.3929,-.6853;-2.4461,2.0111,.9099;3.0794,.7839,.8996;2.6356,-.3277,-1.2106;-1.8571,-3.3435,-.4454;-3.0701,-1.7137,-1.7309;3.5202,.2428,-.3036;-2.8059,-3.0427,-1.4193;-2.394,3.9165,-.3227;1.3704,1.1699,2.1276;.5905,-.8047,-1.6048;-2.6116,.3311,-1.3318;-.4448,-.6972,2.395;.144,2.1171,-1.2333;-2.9388,1.4119,1.6652;3.7807,1.2284,1.5943;2.9927,-.7426,-2.1444;-1.6321,-4.3722,-.1941;-3.7993,-1.463,-2.492;-3.3252,-3.8467,-1.9271;-2.8393,4.875,-.5643; 0.2894919 0.2015001 0.1433600 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= 590 590 590 590 590 MxSgAt= 34 MxSgA2= 34. 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= 572 RedAO= T EigKep= 1.34D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.65D-07 NBFU= 567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 590 589 589 590 590 MxSgAt= 34 MxSgA2= 34. 1 -6.33520491e-01 -1.71454277e+00 -5.62169991e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011128821 0.006466487 0.009304795 -0.015148356 -0.000970082 -0.003553695 0.002821208 0.000090027 0.017105066 -0.002332161 -0.006157342 -0.010334359 0.008001183 -0.006263926 0.007564505 -0.000426333 -0.001986852 -0.012568402 -0.001562886 -0.000140514 0.000807817 0.001234261 -0.000202205 0.000976895 0.000520362 -0.001628187 -0.000188280 0.000528863 -0.002506361 0.004052189 0.002535703 0.001957485 -0.004322930 0.004697517 -0.000897784 -0.004537893 0.002695167 -0.004647188 -0.002010912 -0.006863422 0.007776063 -0.003072685 0.000001849 0.007426686 0.006729980 -0.002651484 -0.002152147 0.003971992 -0.000775745 0.002232670 -0.004563076 -0.000120608 0.005110959 0.000119029 0.003363937 -0.001527660 -0.002679243 0.007607748 0.000533027 0.001733113 0.002065127 0.003996778 -0.002232051 0.004257799 -0.010202513 -0.003311692 0.001418946 0.000238351 0.000311944 0.000964300 -0.000000693 0.000272090 -0.000364431 -0.000789253 0.000302457 -0.000180428 0.001299786 0.001267264 0.000054695 0.000775793 0.000599060 -0.001028166 0.001658657 0.000164784 -0.001152088 -0.000409630 0.000331952 -0.000850461 0.000305793 -0.000778344 -0.000689457 0.000854418 0.000483172 0.001248767 -0.000236024 -0.000971419 0.000683223 0.001308007 -0.000689396 0.000574194 -0.001312627 -0.000283726 0.017105066 0.004391695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.46837251577 -1760.46838538890 -0.000012873125 -1760.46838532868 0.000000060216 -1760.46838561430 -0.000000285620 -1760.46838561795 -0.000000003646 -1760.46838562044 -0.000000002494 -1760.46838562075 -0.000000000308 -1760.46838562077 -0.000000000015 -1760.46838562076 0.000000000004 -1760.46838562 9 1.754680625048e+03 -8.119910014945e+03 2.615014628412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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) PT126868S 2021-11-17T22:00:07.000 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.207023 0.363137 -0.308299 -0.135348 -0.155700 -0.056666 1.038529 0.351579 0.316904 -0.546684 -0.789873 -0.186203 -0.308479 -0.571714 0.105331 -0.673192 -0.613455 -0.289549 -0.451885 0.624676 -0.243832 0.043294 0.166639 0.192273 0.199532 0.296491 0.194322 0.172779 0.182063 0.181108 0.179990 0.167896 0.173211 0.174103 -0.00000 -101.56658 -101.55976 -19.14113 -14.33109 -14.33089 -10.27366 -10.24966 -10.24682 -10.24350 -10.23009 -10.23007 -10.20900 -10.20655 -10.19704 -10.19142 -10.19028 -10.19017 -10.18824 -10.18741 -10.18689 -10.18686 -10.18365 -9.48148 -9.47434 -7.24574 -7.23875 -7.23646 -7.23607 -7.22930 -7.22892 -1.04863 -0.99937 -0.90531 -0.90179 -0.89883 -0.85611 -0.84788 -0.82405 -0.77978 -0.76492 -0.75503 -0.74398 -0.69947 -0.67076 -0.65130 -0.62974 -0.61807 -0.61011 -0.59356 -0.55345 -0.54265 -0.53471 -0.51838 -0.49719 -0.49215 -0.48029 -0.46875 -0.45787 -0.45612 -0.44726 -0.43917 -0.43776 -0.42993 -0.42713 -0.41977 -0.41044 -0.40353 -0.39534 -0.37899 -0.37086 -0.36626 -0.36120 -0.35041 -0.34254 -0.33036 -0.32944 -0.32324 -0.31637 -0.30747 -0.29136 -0.27274 -0.27067 -0.26918 -0.26004 -0.25327 -0.06010 -0.04550 -0.03471 -0.03362 -0.02779 -0.02273 -0.00164 0.00139 0.00687 0.01612 0.01637 0.02430 0.03300 0.03416 0.04084 0.04305 0.04552 0.05264 0.05389 0.05920 0.06318 0.06482 0.06970 0.07583 0.07602 0.08828 0.09032 0.09368 0.09414 0.09662 0.10143 0.10542 0.10780 0.11149 0.11534 0.11777 0.12009 0.12404 0.12681 0.13004 0.13528 0.13619 0.13925 0.14034 0.14578 0.14828 0.15258 0.16095 0.16183 0.16674 0.16905 0.17156 0.17475 0.17932 0.18200 0.18452 0.18793 0.18876 0.19164 0.19429 0.19687 0.19860 0.20141 0.20228 0.20497 0.20927 0.20975 0.21400 0.21636 0.22169 0.22271 0.22677 0.22944 0.23136 0.23498 0.23652 0.23909 0.24569 0.24654 0.24707 0.24871 0.25373 0.25473 0.26066 0.26204 0.26562 0.26763 0.27055 0.27349 0.27445 0.27768 0.28076 0.28590 0.29048 0.29395 0.29550 0.29744 0.30642 0.30870 0.31114 0.31598 0.31883 0.32322 0.32875 0.33111 0.33902 0.34060 0.34451 0.34576 0.35214 0.36729 0.37336 0.37576 0.38223 0.38406 0.39447 0.39953 0.40425 0.42026 0.42780 0.43643 0.44111 0.44860 0.45588 0.46221 0.47059 0.48016 0.49556 0.50316 0.50675 0.51624 0.52034 0.52676 0.53613 0.53703 0.54096 0.54861 0.55666 0.56424 0.56994 0.57582 0.58412 0.59037 0.59137 0.59906 0.60243 0.60950 0.61406 0.61761 0.62139 0.62963 0.63896 0.64858 0.65244 0.65949 0.66231 0.66972 0.67062 0.67663 0.67955 0.68354 0.68963 0.69115 0.69457 0.70116 0.71078 0.71485 0.72047 0.72405 0.72889 0.73267 0.73699 0.74503 0.75284 0.75636 0.76487 0.77180 0.78475 0.78647 0.79440 0.80544 0.81377 0.82804 0.82913 0.83197 0.83701 0.84434 0.85471 0.86010 0.86236 0.86917 0.87094 0.87689 0.88307 0.88911 0.89013 0.89367 0.89888 0.91191 0.91775 0.92184 0.92542 0.93140 0.93462 0.94063 0.94377 0.95552 0.95763 0.96445 0.97169 0.98089 0.98314 0.99225 0.99562 1.00391 1.02580 1.02847 1.03168 1.04064 1.05355 1.05792 1.05945 1.08460 1.08835 1.08985 1.10150 1.11158 1.12531 1.13354 1.14293 1.14691 1.15999 1.16861 1.17471 1.17769 1.19180 1.21470 1.22244 1.22688 1.24560 1.25874 1.27064 1.27792 1.29280 1.30105 1.30516 1.32424 1.33049 1.35087 1.35319 1.37764 1.40138 1.41011 1.42740 1.44302 1.45759 1.46981 1.49697 1.49944 1.51322 1.51522 1.52135 1.54671 1.55198 1.56756 1.56894 1.57553 1.57822 1.58880 1.59312 1.60036 1.61042 1.61375 1.62232 1.62870 1.63310 1.65912 1.67633 1.68631 1.69946 1.70859 1.71570 1.72159 1.73232 1.73686 1.75618 1.75733 1.76145 1.77513 1.79063 1.80305 1.80779 1.81028 1.83280 1.84801 1.86319 1.86636 1.87581 1.89138 1.90224 1.90885 1.92467 1.93304 1.93795 1.94370 1.95901 1.96254 1.97448 1.97731 1.98421 1.99099 2.00206 2.00453 2.01137 2.02906 2.03948 2.05848 2.06229 2.06992 2.08693 2.10229 2.11572 2.13474 2.14868 2.15994 2.16286 2.18617 2.20266 2.23756 2.24718 2.25655 2.27748 2.28962 2.29671 2.30641 2.32377 2.32583 2.33089 2.34225 2.34621 2.36076 2.37846 2.39385 2.41289 2.41730 2.43513 2.44398 2.45705 2.46774 2.47927 2.49967 2.53927 2.55142 2.56065 2.58088 2.59474 2.61072 2.63592 2.64887 2.67508 2.67984 2.69477 2.71108 2.71502 2.72490 2.73819 2.74657 2.75270 2.75936 2.76047 2.76415 2.76742 2.77860 2.78381 2.80130 2.81288 2.82002 2.82521 2.82772 2.84267 2.84916 2.85809 2.87304 2.87701 2.88097 2.89424 2.89511 2.90981 2.92455 2.93245 2.93639 2.94319 2.94839 2.96909 2.99687 3.00444 3.03817 3.06151 3.07791 3.08914 3.12249 3.13609 3.15065 3.16544 3.19594 3.20205 3.23388 3.24948 3.26625 3.32721 3.35067 3.37101 3.40053 3.41578 3.44665 3.45880 3.49337 3.51108 3.56039 3.57434 3.59104 3.62649 3.63006 3.67051 3.68094 3.70502 3.76151 3.78327 3.83284 3.87699 3.90867 3.92408 3.94721 4.00156 4.03849 4.07322 4.14806 4.15560 4.16981 4.18053 4.18747 4.34303 4.36834 4.42434 4.49902 4.83715 4.84625 4.95296 5.18747 5.27437 5.44004 5.66686 9.77688 9.84768 23.54217 23.59747 23.77926 23.80623 23.91878 23.93497 23.95363 23.96754 23.97378 24.00107 24.04947 24.06357 24.08224 24.09737 24.10866 24.17651 24.18404 25.83190 25.98090 26.11692 26.34696 26.57782 26.75350 35.62314 35.64737 49.97934 215.76902 215.85445 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.193363 0.376718 -0.298196 -0.163651 -0.142988 0.042059 0.756289 0.655886 0.213132 -0.618086 -0.740328 -0.190442 -0.368405 -0.366262 0.005848 -0.676763 -0.633155 -0.253218 -0.492875 0.617139 -0.240127 0.009506 0.167213 0.197125 0.207125 0.280414 0.198956 0.185318 0.185436 0.183708 0.183290 0.170160 0.176232 0.179578 -0.00000 -6.08609212e-01 -1.69634165e+00 -8.05134557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5469 -4.3117 -2.0464 5.0171 -153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052 -7.4452 -0.3106 7.7558 12.2862 13.2167 6.6052 -37.0634 -84.5939 9.5787 -7.0180 -39.1783 -20.6526 12.9367 -23.6203 -4.5581 6.4898 -5911.3328 -3599.3619 -1066.7490 148.9982 181.5583 120.6190 69.1493 22.9097 3.5617 -1536.8788 -1026.7669 -841.0217 21.8636 102.4692 46.0792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.4683856 8.718E-9 5.516E-6 -5.1391083,0.1660599,4.9730484,9.3786369,-9.9617476,-4.8272364 C01 [X(C17H12Cl2N2O1)] 0.6114579 1.7167108 -0.758449 0.000005226 -0.000001023 0.000008662 -0.000002923 0.000006556 0.000004807 0.000002848 -0.000009347 -0.000002524 -0.000000452 -0.000000666 -0.000000139 -0.000009632 0.000000752 -0.000004609 0.000000231 0.000001504 0.000001837 0.000001069 -0.000002158 -0.000003033 -0.000003745 -0.000007896 0.000001016 0.000002688 0.000004546 -0.000002246 0.000007119 0.000000043 -0.000000145 -0.000003030 0.000001253 0.000003379 0.000006956 -0.000000980 0.000000281 0.000001499 0.000002852 0.000000445 -0.000005682 -0.000001347 -0.000002716 -0.000001638 -0.000014950 -0.000001823 -0.000006936 0.000001616 -0.000000839 -0.000001001 0.000006278 0.000001457 0.000000765 0.000000393 0.000009077 -0.000001826 -0.000000318 0.000001864 0.000006927 0.000002182 0.000009965 0.000000687 0.000000274 0.000003614 0.000002612 0.000014325 -0.000031549 0.000000677 -0.000003480 0.000000163 -0.000001233 0.000003626 0.000002422 -0.000000085 0.000000090 -0.000003167 0.000002887 -0.000006207 -0.000001006 -0.000003522 0.000004001 -0.000004612 0.000003613 -0.000005263 -0.000007378 0.000001926 0.000000393 0.000002572 -0.000001618 0.000007144 0.000006165 0.000004485 -0.000001483 0.000007974 -0.000001290 0.000001925 -0.000000247 0.000002206 0.000000624 0.000005553 -0.000009808 -0.000005256 -0.000005220 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0467,2.7904,1.438;-5.1488,-.329,-.8628;.8974,-.1045,2.0942;1.4396,-3.5349,-1.0104;3.0923,-3.1524,.6655;.7404,-.1796,.6622;-.7486,-.1728,.2774;1.4967,.9872,-.0128;1.3663,-1.5293,.2976;-1.6799,-.7779,1.1251;-1.1868,.368,-.9329;1.2184,2.3326,.2765;2.4845,.7517,-.9767;.869,-2.3617,-.6991;2.5091,-1.9836,.956;-3.0291,-.8276,.7859;-2.5326,.3232,-1.2913;1.8925,3.3839,-.334;3.1679,1.7907,-1.6048;-3.4382,-.2731,-.4224;2.876,3.1111,-1.2813;2.5221,-3.8696,-.3072;-1.3555,-1.2112,2.0624;-.4824,.8327,-1.6115;2.7241,-.2659,-1.2527;.4249,.6745,2.4176;-.0091,-2.0886,-1.2713;2.9691,-1.3903,1.7362;-3.7464,-1.2922,1.4505;-2.8649,.7484,-2.2296;1.6457,4.4055,-.0741;3.9244,1.5616,-2.3457;3.4006,3.9297,-1.7593;2.9878,-4.8183,-.5492; Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization fenarimol CONF1 water EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0467,2.7904,1.438;-5.1488,-.329,-.8628;.8974,-.1046,2.0942;1.4396,-3.5349,-1.0104;3.0923,-3.1524,.6655;.7404,-.1796,.6622;-.7486,-.1728,.2774;1.4967,.9872,-.0128;1.3663,-1.5293,.2976;-1.6799,-.7779,1.1251;-1.1868,.368,-.9329;1.2184,2.3326,.2765;2.4845,.7517,-.9767;.869,-2.3617,-.6991;2.5091,-1.9836,.956;-3.0291,-.8276,.7859;-2.5326,.3232,-1.2913;1.8925,3.3839,-.334;3.1679,1.7907,-1.6048;-3.4382,-.2731,-.4224;2.876,3.1111,-1.2813;2.5221,-3.8696,-.3072;-1.3555,-1.2112,2.0624;-.4824,.8327,-1.6115;2.7241,-.2659,-1.2527;.4249,.6745,2.4176;-.0091,-2.0886,-1.2713;2.9691,-1.3903,1.7362;-3.7464,-1.2922,1.4505;-2.8649,.7484,-2.2296;1.6457,4.4055,-.0741;3.9244,1.5616,-2.3457;3.4006,3.9297,-1.7593;2.9878,-4.8183,-.5492; Optimization fenarimol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7774 1.7673 1.4426 0.9668 1.3413 1.3335 1.3381 1.3363 1.5379 1.5457 1.5318 1.3972 1.3961 1.404 1.4001 1.3905 1.395 1.3921 1.0824 1.3934 1.0829 1.3901 1.3932 1.0813 1.0831 1.0827 1.391 1.0826 1.3895 1.0824 1.3925 1.0826 1.3904 1.0834 1.0834 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.7093 116.2619 116.1582 110.7023 109.9351 103.7478 111.1678 109.8773 111.1803 119.4472 121.4987 118.9806 122.4413 121.2553 116.2885 123.497 120.6232 115.8718 120.9089 119.9379 119.1524 120.9063 120.352 118.7416 121.5029 115.9341 122.5564 122.0727 119.3674 118.5581 122.5363 116.2826 121.1809 122.619 116.7367 120.6441 118.8449 120.5256 120.6294 118.8479 120.4558 120.6961 119.5395 119.85 120.6097 120.0189 119.5472 120.4338 119.2427 119.2523 121.5051 119.516 119.6083 120.8752 126.5497 116.7812 116.6691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 -55.1366 68.0725 -172.9541 0.0325 179.8794 -0.3173 179.7596 0.4257 -179.4146 0.0923 -179.9846 -33.2771 149.871 -155.7705 27.3776 80.7257 -96.1262 -58.3948 123.0632 64.5409 -114.0011 -172.703 8.755 143.4189 -37.6485 25.0302 -156.0372 -98.4662 80.4664 -177.894 2.4352 -0.9624 179.3668 177.5953 -2.4823 0.7291 -179.3485 -0.6448 -179.6721 177.965 -1.0622 179.3889 -0.1131 0.7612 -178.7407 179.4019 -0.4377 0.4227 -179.4168 -179.6759 0.1583 -0.6651 179.1691 0.5583 -179.5885 -179.7685 0.0848 -0.0994 179.7435 179.977 -0.1801 -178.4356 1.2288 0.6421 -179.6934 -0.0501 -179.9476 179.4557 -0.4418 -179.9404 0.0925 0.2066 -179.7606 179.7137 -0.3192 -0.1288 179.8384 0.1248 179.8677 -179.5371 0.2059 -0.4118 179.8486 179.4848 -0.2548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00332 0.00492 0.00688 0.01211 0.01320 0.01475 0.01560 0.01725 0.01746 0.01763 0.01796 0.01879 0.02076 0.02155 0.02180 0.02226 0.02489 0.02549 0.02596 0.02635 0.02752 0.02873 0.02886 0.02945 0.03061 0.03811 0.04050 0.04769 0.06040 0.06734 0.08671 0.09146 0.10862 0.11237 0.11563 0.11776 0.11876 0.12131 0.12321 0.12493 0.12633 0.13722 0.13833 0.14426 0.15151 0.16552 0.17694 0.18236 0.18681 0.18977 0.19272 0.19407 0.20011 0.20542 0.21918 0.22503 0.23683 0.24184 0.24743 0.24766 0.25208 0.25969 0.28440 0.28906 0.30054 0.30941 0.31497 0.35063 0.35752 0.35860 0.35972 0.36032 0.36078 0.36195 0.36222 0.36303 0.36389 0.36458 0.36788 0.39624 0.41384 0.42607 0.43554 0.43961 0.45118 0.45477 0.46285 0.46356 0.46719 0.49898 0.50216 0.50481 0.50949 0.51179 0.56475 0.57476 Angle between quadratic step and forces= 53.43 degrees. 1 2 0.00007930 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.35872 3.33963 2.72606 1.82699 2.53460 2.52003 2.52863 2.52522 2.90623 2.92087 2.89465 2.64026 2.63833 2.65320 2.64582 2.62767 2.63608 2.63075 2.04540 2.63317 2.04632 2.62689 2.63285 2.04334 2.04676 2.04602 2.62865 2.04583 2.62576 2.04549 2.63150 2.04584 2.62751 2.04736 2.04742 2.04877 1.89734 2.02915 2.02734 1.93212 1.91873 1.81074 1.94024 1.91772 1.94046 2.08475 2.12055 2.07660 2.13700 2.11630 2.02962 2.15543 2.10527 2.02234 2.11026 2.09331 2.07960 2.11021 2.10054 2.07243 2.12063 2.02343 2.13901 2.13057 2.08335 2.06923 2.13866 2.02951 2.11501 2.14010 2.03744 2.10564 2.07423 2.10357 2.10538 2.07429 2.10235 2.10654 2.08636 2.09178 2.10504 2.09473 2.08649 2.10197 2.08118 2.08134 2.12066 2.08595 2.08756 2.10967 2.20871 2.03822 2.03626 -0.96232 1.18809 -3.01862 0.00057 3.13949 -0.00554 3.13740 0.00743 -3.13137 0.00161 -3.14132 -0.58079 2.61574 -2.71871 0.47783 1.40893 -1.67772 -1.01918 2.14786 1.12645 -1.98969 -3.01424 0.15280 2.50313 -0.65709 0.43686 -2.72336 -1.71856 1.40440 -3.10484 0.04250 -0.01680 3.13054 3.09962 -0.04332 0.01273 -3.13022 -0.01125 -3.13587 3.10608 -0.01854 3.13093 -0.00197 0.01329 -3.11961 3.13115 -0.00764 0.00738 -3.13141 -3.13594 0.00276 -0.01161 3.12709 0.00974 -3.13441 -3.13755 0.00148 -0.00173 3.13712 3.14119 -0.00314 -3.11429 0.02145 0.01121 -3.13624 -0.00087 -3.14068 3.13209 -0.00771 -3.14055 0.00161 0.00360 -3.13741 3.13660 -0.00557 -0.00225 3.13877 0.00218 3.13928 -3.13351 0.00359 -0.00719 3.13895 3.13260 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00017 0.00003 0.00008 -0.00009 0.00016 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00000 0.00006 0.00002 0.00004 -0.00000 0.00008 0.00011 0.00009 0.00012 0.00009 0.00012 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00000 -0.00000 -0.00004 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00017 0.00003 0.00008 -0.00009 0.00016 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00000 0.00006 0.00002 0.00004 -0.00000 0.00008 0.00011 0.00009 0.00012 0.00009 0.00012 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00000 -0.00000 -0.00004 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 3.35873 3.33965 2.72604 1.82699 2.53460 2.52001 2.52861 2.52522 2.90623 2.92086 2.89462 2.64026 2.63833 2.65320 2.64583 2.62767 2.63608 2.63076 2.04540 2.63317 2.04632 2.62689 2.63285 2.04334 2.04677 2.04602 2.62863 2.04583 2.62576 2.04548 2.63150 2.04583 2.62751 2.04736 2.04742 2.04877 1.89732 2.02915 2.02735 1.93212 1.91875 1.81074 1.94026 1.91770 1.94045 2.08472 2.12058 2.07661 2.13701 2.11631 2.02960 2.15540 2.10530 2.02235 2.11026 2.09332 2.07959 2.11021 2.10054 2.07243 2.12062 2.02342 2.13903 2.13057 2.08336 2.06922 2.13866 2.02952 2.11501 2.14010 2.03744 2.10565 2.07422 2.10356 2.10540 2.07428 2.10236 2.10655 2.08635 2.09179 2.10504 2.09473 2.08649 2.10196 2.08117 2.08133 2.12068 2.08595 2.08756 2.10967 2.20871 2.03823 2.03625 -0.96233 1.18810 -3.01861 0.00057 3.13947 -0.00547 3.13723 0.00746 -3.13129 0.00152 -3.14117 -0.58078 2.61576 -2.71873 0.47781 1.40893 -1.67772 -1.01914 2.14786 1.12652 -1.98967 -3.01419 0.15280 2.50321 -0.65698 0.43695 -2.72324 -1.71847 1.40452 -3.10484 0.04250 -0.01680 3.13054 3.09963 -0.04331 0.01273 -3.13021 -0.01125 -3.13589 3.10612 -0.01852 3.13093 -0.00198 0.01325 -3.11966 3.13113 -0.00764 0.00733 -3.13144 -3.13593 0.00272 -0.01157 3.12707 0.00975 -3.13440 -3.13755 0.00148 -0.00173 3.13711 3.14119 -0.00315 -3.11430 0.02143 0.01122 -3.13623 -0.00084 -3.14066 3.13212 -0.00769 -3.14055 0.00161 0.00360 -3.13742 3.13659 -0.00557 -0.00225 3.13877 0.00216 3.13929 -3.13354 0.00359 -0.00718 3.13893 3.13262 -0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000332 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.213502e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7774 1.7673 1.4426 0.9668 1.3413 1.3335 1.3381 1.3363 1.5379 1.5457 1.5318 1.3972 1.3961 1.404 1.4001 1.3905 1.395 1.3921 1.0824 1.3934 1.0829 1.3901 1.3932 1.0813 1.0831 1.0827 1.391 1.0826 1.3895 1.0824 1.3925 1.0826 1.3904 1.0834 1.0834 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.7093 116.2619 116.1582 110.7023 109.9351 103.7478 111.1678 109.8773 111.1803 119.4472 121.4987 118.9806 122.4413 121.2553 116.2885 123.497 120.6232 115.8718 120.9089 119.9379 119.1524 120.9063 120.352 118.7416 121.5029 115.9341 122.5564 122.0727 119.3674 118.5581 122.5363 116.2826 121.1809 122.619 116.7367 120.6441 118.8449 120.5256 120.6294 118.8479 120.4558 120.6961 119.5395 119.85 120.6097 120.0189 119.5472 120.4338 119.2427 119.2523 121.5051 119.516 119.6083 120.8752 126.5497 116.7812 116.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 -55.1366 68.0725 -172.9541 0.0325 179.8794 -0.3173 179.7596 0.4257 -179.4146 0.0923 -179.9846 -33.2771 149.871 -155.7705 27.3776 80.7257 -96.1262 -58.3948 123.0632 64.5409 -114.0011 -172.703 8.755 143.4189 -37.6485 25.0302 -156.0372 -98.4662 80.4664 -177.894 2.4352 -0.9624 179.3668 177.5953 -2.4823 0.7291 -179.3485 -0.6448 -179.6721 177.965 -1.0622 179.3889 -0.1131 0.7612 -178.7407 179.4019 -0.4377 0.4227 -179.4168 -179.6759 0.1583 -0.6651 179.1691 0.5583 -179.5885 -179.7685 0.0848 -0.0994 179.7435 179.977 -0.1801 -178.4356 1.2288 0.6421 -179.6934 -0.0501 -179.9476 179.4557 -0.4418 -179.9404 0.0925 0.2066 -179.7606 179.7137 -0.3192 -0.1288 179.8384 0.1248 179.8677 -179.5371 0.2059 -0.4118 179.8486 179.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 1989.7839733512 34 34 34 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 -0.0427675459 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.407514 0.000000 3.114886 6.734329 0.000000 6.943553 7.328495 4.658308 0.000000 6.765093 8.844400 4.018463 2.384624 0.000000 3.168970 6.085288 1.442569 3.813690 3.790620 0.000000 3.258832 4.548245 2.452496 4.213134 4.876598 1.537910 0.000000 2.781759 6.827697 2.447557 4.631196 4.488040 1.545659 2.543808 0.000000 4.685819 6.725648 2.340432 2.395536 2.397656 1.531781 2.512659 2.538951 0.000000 3.936711 4.023288 2.834594 4.678977 5.350080 2.535736 1.397167 3.807999 3.244812 0.000000 3.576152 4.023500 3.705449 4.704945 5.767022 2.560872 1.396145 2.903586 3.410599 2.406560 0.000000 1.777356 6.994561 3.057240 6.011063 5.809311 2.586228 3.185283 1.404013 3.864822 4.335352 3.332757 0.000000 4.048916 7.710292 3.561209 4.412246 4.278791 2.568084 3.588902 1.400109 2.842026 4.909092 3.691538 2.381765 0.000000 5.652372 6.353958 3.591353 1.341252 2.725874 2.575046 2.891609 3.475629 1.390503 3.511828 3.425207 4.807315 3.518526 0.000000 5.436507 8.043001 2.724703 2.723432 1.338094 2.543452 3.788451 3.284756 1.394955 4.362354 4.770505 4.556057 3.349315 2.360551 0.000000 4.733960 2.731287 4.201464 5.525007 6.549132 3.826831 2.426594 4.941111 4.477823 1.392135 2.788926 5.318673 6.000107 4.444550 5.660172 0.000000 4.440229 2.730156 4.838299 5.544538 6.895497 3.844612 2.426787 4.279031 4.599741 2.788970 1.393415 4.534926 5.045158 4.373776 5.982500 2.426045 0.000000 2.693028 7.977806 4.365284 6.966580 6.720296 3.875389 4.472046 2.450338 4.981559 5.675499 4.351593 1.390093 2.773512 5.847485 5.554758 6.573714 5.464938 0.000000 4.537781 8.614608 4.736005 5.630497 5.440068 3.861885 4.768309 2.443984 4.229351 6.127886 4.630194 2.762894 1.393246 4.831936 4.608421 7.139642 5.894667 2.404206 0.000000 4.934428 1.767257 5.015928 5.897327 7.219552 4.318097 2.781002 5.109727 5.017993 2.396133 2.395956 5.381671 6.036238 4.794900 6.340108 1.391020 1.389491 6.465131 7.021260 0.000000 4.004883 8.741096 5.064447 6.804822 6.562598 4.377938 5.133280 2.832356 5.128850 6.455261 4.914450 2.404213 2.410953 5.858153 5.576384 7.393043 6.084799 1.392531 1.390418 7.215217 0.000000 7.348442 8.466869 4.752052 1.333543 1.336289 4.210701 4.970487 4.972585 2.679274 5.409918 5.666081 6.364556 4.669652 2.271591 2.269959 6.423790 6.640605 7.280852 5.842900 6.962330 7.057146 0.000000 4.256264 4.870769 2.510264 4.759667 5.050015 2.723554 2.152451 4.156279 3.259479 1.082379 3.390318 4.730036 5.275876 3.727991 4.093425 2.139541 3.871323 6.116175 6.551442 3.375235 6.911437 5.264820 0.000000 3.649848 4.866786 4.063782 4.809552 5.817604 2.773001 2.156319 2.548776 3.555510 3.393654 1.082864 2.950735 3.035146 3.586523 4.844911 3.871709 2.136661 3.712225 3.773909 3.372473 4.071680 5.730630 4.293895 0.000000 4.925271 7.882832 3.816381 3.520637 3.485236 2.758511 3.795994 2.148107 2.417281 5.031038 3.974817 3.370191 1.081287 2.853090 2.806296 6.129555 5.289723 3.854533 2.133232 6.218029 3.380539 3.731082 5.341080 3.408448 0.000000 2.378846 6.544816 0.966803 5.522636 4.982931 1.977485 2.583665 2.674525 3.199570 2.865320 3.730552 2.821867 3.970958 4.373668 3.680430 4.104797 4.756648 4.131052 4.994912 4.887476 5.062182 5.698359 2.617649 4.132952 4.431881 0.000000 5.580895 5.447936 4.010621 2.063634 3.808109 2.818570 2.572130 3.648528 2.160116 3.201974 2.745245 4.842488 3.791047 1.083101 3.363551 3.865636 3.490714 5.868840 5.025266 3.971886 5.946444 3.241677 3.700911 2.978918 3.285231 4.629374 0.000000 5.163558 8.589660 2.464441 3.805557 2.065508 2.754365 4.175152 3.298444 2.158193 4.728833 5.242812 4.365300 3.490343 3.359231 1.082708 6.099095 6.509241 5.313975 4.617416 6.852885 5.419963 3.243747 4.340645 5.297333 3.202766 3.346754 4.289807 0.000000 5.509618 2.871556 4.836345 6.162866 7.130573 4.689459 3.408292 5.901461 5.246505 2.154320 3.871529 6.258370 6.992385 5.202586 6.313051 1.082607 3.405935 7.539756 8.163782 2.154406 8.408797 7.001979 2.469315 4.954294 7.087227 4.712059 4.691560 6.722372 0.000000 5.056002 2.871420 5.794614 6.193709 7.686757 4.713983 3.407678 4.898411 5.429360 3.871393 2.154589 5.046158 5.494191 5.094825 6.818519 3.406455 1.082425 5.759516 6.153982 2.153575 6.280083 7.351292 4.953739 2.462831 5.763707 5.694236 4.137943 7.371384 4.299313 0.000000 2.785542 8.318864 5.059862 7.998104 7.730579 4.731315 5.178517 3.422114 5.953037 6.274171 5.006207 2.145343 3.856001 6.840250 6.529016 7.069637 5.966988 1.082609 3.390790 6.917879 2.155563 8.324649 6.717131 4.433634 4.937074 4.649638 6.807742 6.214530 7.991477 6.194053 0.000000 5.621042 9.386015 5.626003 5.825119 5.655256 4.713538 5.632579 3.415621 4.804684 6.994871 5.435549 3.846196 2.145620 5.238259 5.047130 7.991731 6.658697 3.390725 1.083417 7.827763 2.152479 5.968224 7.416079 4.526646 2.444453 5.976814 5.472726 5.127217 9.022080 6.838855 4.294274 0.000000 4.837795 9.593326 6.114773 7.754121 7.492048 5.461370 6.180111 3.915771 6.178173 7.502792 5.866186 3.384835 3.398727 6.863979 6.567742 8.393524 6.958999 2.145655 2.157138 8.137530 1.083448 7.981771 7.978400 4.968923 4.279889 6.074281 6.934216 6.380212 9.415446 7.042562 2.479101 2.495213 0.000000 8.429024 9.298202 5.794520 2.063161 2.064360 5.294823 6.018677 6.017857 3.763431 6.396526 6.668701 7.412656 5.608943 3.247545 3.244986 7.342443 7.580217 8.277812 6.695142 7.872027 7.963820 1.084162 6.220611 6.715992 4.613892 6.748366 4.117509 4.119947 7.860179 8.250197 9.333008 6.693822 8.840872 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0311,-2.8036,1.3974;5.2448,.2827,-.6878;-.8964,.0931,2.0691;-1.2936,3.5784,-.996;-3.0045,3.1919,.6196;-.6922,.1884,.6443;.8083,.1676,.3076;-1.4411,-.9576,-.0733;-1.2886,1.5518,.2814;1.7193,.7469,1.1944;1.2784,-.36,-.8965;-1.1897,-2.3109,.2033;-2.3941,-.6939,-1.0645;-.7485,2.3929,-.6853;-2.4461,2.0111,.9099;3.0794,.7839,.8996;2.6356,-.3277,-1.2106;-1.8571,-3.3435,-.4454;-3.0701,-1.7137,-1.7309;3.5202,.2428,-.3036;-2.8059,-3.0427,-1.4193;-2.394,3.9165,-.3227;1.3704,1.1699,2.1276;.5905,-.8047,-1.6048;-2.6116,.3311,-1.3318;-.4448,-.6972,2.395;.144,2.1171,-1.2333;-2.9388,1.4119,1.6652;3.7807,1.2284,1.5943;2.9927,-.7426,-2.1444;-1.6321,-4.3722,-.1941;-3.7993,-1.463,-2.492;-3.3252,-3.8467,-1.9271;-2.8393,4.875,-.5643; 0.2894919 0.2015001 0.1433600 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= 572 RedAO= T EigKep= 1.34D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.65D-07 NBFU= 567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 590 589 589 590 590 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46838562075 -1760.46838562 1 1.754680625159e+03 -8.119910015873e+03 2.615014629228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10476 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 2.88D+02 5.91D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 4.61D+01 1.15D+00. 102 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 3.71D-01 4.40D-02. 102 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 1.94D-03 4.70D-03. 102 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 5.76D-06 2.87D-04. 102 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 1.34D-08 1.19D-05. 53 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 2.28D-11 4.85D-07. 3 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 3.08D-14 2.80D-08. 1 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 4.35D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 669 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.923 -8.565 334.814 14.462 6.430 309.303 399.836 -11.072 355.627 12.871 4.697 347.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80583S 2021-11-17T23:24:14.000 -101.56658 -101.55976 -19.14113 -14.33109 -14.33089 -10.27366 -10.24966 -10.24682 -10.24350 -10.23009 -10.23007 -10.20900 -10.20655 -10.19704 -10.19142 -10.19028 -10.19017 -10.18824 -10.18741 -10.18689 -10.18686 -10.18365 -9.48148 -9.47434 -7.24574 -7.23875 -7.23646 -7.23607 -7.22930 -7.22892 -1.04863 -0.99937 -0.90531 -0.90179 -0.89883 -0.85611 -0.84788 -0.82405 -0.77978 -0.76492 -0.75503 -0.74398 -0.69947 -0.67076 -0.65130 -0.62974 -0.61807 -0.61011 -0.59356 -0.55345 -0.54265 -0.53471 -0.51838 -0.49719 -0.49215 -0.48029 -0.46875 -0.45787 -0.45612 -0.44726 -0.43917 -0.43776 -0.42993 -0.42713 -0.41977 -0.41044 -0.40353 -0.39534 -0.37899 -0.37086 -0.36626 -0.36120 -0.35041 -0.34254 -0.33036 -0.32944 -0.32324 -0.31637 -0.30747 -0.29136 -0.27274 -0.27067 -0.26918 -0.26004 -0.25327 -0.06010 -0.04550 -0.03471 -0.03362 -0.02779 -0.02273 -0.00164 0.00139 0.00687 0.01612 0.01637 0.02430 0.03300 0.03416 0.04084 0.04305 0.04552 0.05264 0.05389 0.05920 0.06318 0.06482 0.06970 0.07583 0.07602 0.08828 0.09032 0.09368 0.09414 0.09662 0.10143 0.10542 0.10780 0.11149 0.11534 0.11777 0.12009 0.12404 0.12681 0.13004 0.13528 0.13619 0.13925 0.14034 0.14578 0.14828 0.15258 0.16095 0.16183 0.16674 0.16905 0.17156 0.17475 0.17932 0.18200 0.18452 0.18793 0.18876 0.19164 0.19429 0.19687 0.19860 0.20141 0.20228 0.20497 0.20927 0.20975 0.21400 0.21636 0.22169 0.22271 0.22677 0.22944 0.23136 0.23498 0.23652 0.23909 0.24569 0.24654 0.24707 0.24871 0.25373 0.25473 0.26066 0.26204 0.26562 0.26763 0.27055 0.27349 0.27445 0.27768 0.28076 0.28590 0.29048 0.29395 0.29550 0.29744 0.30642 0.30870 0.31114 0.31598 0.31883 0.32322 0.32875 0.33111 0.33902 0.34060 0.34451 0.34576 0.35214 0.36729 0.37336 0.37576 0.38223 0.38406 0.39447 0.39953 0.40425 0.42026 0.42780 0.43643 0.44111 0.44860 0.45588 0.46221 0.47059 0.48016 0.49556 0.50316 0.50675 0.51624 0.52034 0.52676 0.53613 0.53703 0.54096 0.54861 0.55666 0.56424 0.56994 0.57582 0.58412 0.59037 0.59137 0.59906 0.60243 0.60950 0.61406 0.61761 0.62139 0.62963 0.63896 0.64858 0.65244 0.65949 0.66231 0.66972 0.67062 0.67663 0.67955 0.68354 0.68963 0.69115 0.69457 0.70116 0.71078 0.71485 0.72047 0.72405 0.72889 0.73267 0.73699 0.74503 0.75284 0.75636 0.76487 0.77180 0.78475 0.78647 0.79440 0.80544 0.81377 0.82804 0.82913 0.83197 0.83701 0.84434 0.85471 0.86010 0.86236 0.86917 0.87094 0.87689 0.88307 0.88911 0.89013 0.89367 0.89888 0.91191 0.91775 0.92184 0.92542 0.93140 0.93462 0.94063 0.94377 0.95552 0.95763 0.96445 0.97169 0.98089 0.98314 0.99225 0.99562 1.00391 1.02580 1.02847 1.03168 1.04064 1.05355 1.05792 1.05945 1.08460 1.08835 1.08985 1.10150 1.11158 1.12531 1.13354 1.14293 1.14691 1.15999 1.16861 1.17471 1.17769 1.19180 1.21470 1.22244 1.22688 1.24560 1.25874 1.27064 1.27792 1.29280 1.30105 1.30516 1.32424 1.33049 1.35087 1.35319 1.37764 1.40138 1.41011 1.42740 1.44302 1.45759 1.46981 1.49697 1.49944 1.51322 1.51522 1.52135 1.54671 1.55198 1.56756 1.56894 1.57553 1.57822 1.58880 1.59312 1.60036 1.61042 1.61375 1.62232 1.62870 1.63310 1.65912 1.67633 1.68631 1.69946 1.70859 1.71570 1.72159 1.73232 1.73686 1.75618 1.75733 1.76145 1.77513 1.79063 1.80305 1.80779 1.81028 1.83280 1.84801 1.86319 1.86636 1.87581 1.89138 1.90224 1.90885 1.92467 1.93304 1.93795 1.94370 1.95901 1.96254 1.97448 1.97731 1.98421 1.99099 2.00206 2.00453 2.01137 2.02906 2.03948 2.05848 2.06229 2.06992 2.08693 2.10229 2.11572 2.13474 2.14868 2.15994 2.16286 2.18617 2.20266 2.23756 2.24718 2.25655 2.27748 2.28962 2.29671 2.30641 2.32377 2.32583 2.33089 2.34225 2.34621 2.36076 2.37846 2.39385 2.41289 2.41730 2.43513 2.44398 2.45705 2.46774 2.47927 2.49967 2.53927 2.55142 2.56065 2.58088 2.59474 2.61072 2.63592 2.64887 2.67507 2.67984 2.69477 2.71108 2.71502 2.72490 2.73819 2.74657 2.75270 2.75936 2.76047 2.76415 2.76742 2.77860 2.78381 2.80130 2.81288 2.82002 2.82521 2.82772 2.84267 2.84916 2.85809 2.87304 2.87701 2.88097 2.89424 2.89511 2.90981 2.92455 2.93245 2.93639 2.94319 2.94839 2.96909 2.99687 3.00444 3.03817 3.06151 3.07791 3.08914 3.12249 3.13609 3.15065 3.16544 3.19594 3.20205 3.23388 3.24948 3.26625 3.32721 3.35067 3.37101 3.40053 3.41578 3.44665 3.45880 3.49337 3.51108 3.56039 3.57434 3.59104 3.62649 3.63006 3.67051 3.68094 3.70502 3.76151 3.78327 3.83284 3.87699 3.90867 3.92408 3.94721 4.00156 4.03849 4.07322 4.14806 4.15560 4.16981 4.18053 4.18747 4.34303 4.36834 4.42434 4.49902 4.83715 4.84625 4.95296 5.18747 5.27437 5.44004 5.66686 9.77688 9.84768 23.54217 23.59747 23.77926 23.80623 23.91878 23.93497 23.95363 23.96754 23.97378 24.00107 24.04947 24.06357 24.08224 24.09737 24.10866 24.17651 24.18404 25.83190 25.98090 26.11692 26.34696 26.57782 26.75350 35.62314 35.64737 49.97934 215.76902 215.85445 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.193363 0.376718 -0.298196 -0.163652 -0.142988 0.042058 0.756289 0.655886 0.213133 -0.618086 -0.740328 -0.190442 -0.368406 -0.366262 0.005848 -0.676763 -0.633155 -0.253218 -0.492875 0.617139 -0.240127 0.009506 0.167213 0.197125 0.207125 0.280414 0.198956 0.185318 0.185436 0.183708 0.183291 0.170160 0.176232 0.179578 -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 22 Cl Cl O N N C C C C C C C C C C C C C C C C C 0.193363 0.376718 -0.017781 -0.163652 -0.142988 0.042058 0.756289 0.655886 0.213133 -0.450873 -0.543203 -0.190442 -0.161281 -0.167306 0.191166 -0.491327 -0.449446 -0.069928 -0.322715 0.617139 -0.063895 0.189083 0.00000 -6.08608589e-01 -1.69634191e+00 -8.05134325e-01 3.77923088e+02 -8.56542399e+00 3.34813913e+02 1.44624419e+01 6.42999926e+00 3.09302874e+02 0.0020 0.0025 0.0027 7.1543 9.9647 14.9684 35.7993 39.7223 53.3084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6047 39.5793 53.3034 56.1483 69.6144 87.2456 143.2829 145.7768 189.9731 202.9639 229.4595 251.0110 270.9834 295.4798 331.0653 355.9309 356.7045 385.6744 405.6648 417.2031 436.0826 440.7307 444.6896 477.8196 483.8002 533.0150 547.0311 598.7601 641.4548 647.6050 652.1209 694.2065 711.2366 740.6982 742.0815 747.9798 758.6520 769.6454 836.2834 838.0280 879.0335 915.2097 921.0271 960.5359 975.7614 977.2497 992.5222 1009.1602 1011.6706 1012.4894 1026.0481 1028.5867 1043.4353 1067.6692 1076.1406 1095.4551 1123.9787 1143.5590 1148.8192 1181.4598 1189.3977 1204.7767 1208.9349 1216.9349 1223.2214 1242.5639 1296.1157 1307.7296 1316.4899 1331.6384 1353.5377 1390.7261 1424.6753 1450.1597 1460.4528 1467.0677 1495.3618 1515.4661 1603.0829 1605.7956 1611.6084 1619.6757 1625.8768 1628.8605 3182.2825 3190.6591 3192.8960 3194.1962 3194.6496 3196.7218 3204.2784 3204.8313 3206.1851 3207.7883 3212.1112 3761.7114 8.2942 8.6080 4.2540 6.0652 6.3765 5.7419 5.8361 7.8480 10.6908 8.9163 4.1426 7.9366 5.8669 7.4321 5.6952 5.5295 5.3505 5.7481 4.0297 2.4790 3.5859 1.8798 2.8782 3.6835 5.6318 3.7521 4.0927 5.0405 7.0653 8.4919 6.3445 6.0867 6.8035 3.5044 2.2863 3.5128 5.4880 1.4337 1.4823 1.4194 1.4386 3.2073 3.8388 2.1865 1.5450 1.4322 1.3669 2.2638 1.7400 1.5483 1.6942 4.0499 7.1810 4.0969 2.3924 2.9775 5.0251 1.3954 1.6853 2.6386 1.1218 2.4658 1.2511 3.1961 2.0202 4.4571 1.9145 3.1647 9.4404 1.3004 1.6613 1.2305 2.8076 2.5333 2.1250 1.9780 2.3256 2.1991 5.3136 4.9799 6.9461 4.4999 5.8600 5.9524 1.0877 1.0895 1.0901 1.0919 1.0890 1.0939 1.0935 1.0956 1.0950 1.0957 1.0938 1.0662 0.0062 0.0079 0.0071 0.0113 0.0182 0.0258 0.0706 0.0983 0.2273 0.2164 0.1285 0.2946 0.2538 0.3823 0.3678 0.4127 0.4011 0.5038 0.3907 0.2542 0.4018 0.2151 0.3353 0.4955 0.7767 0.6281 0.7216 1.0647 1.7128 2.0983 1.5897 1.7283 2.0277 1.1328 0.7418 1.1579 1.8610 0.5004 0.6108 0.5873 0.6550 1.5828 1.9186 1.1886 0.8667 0.8059 0.7934 1.3584 1.0492 0.9351 1.0509 2.5245 4.6065 2.7516 1.6324 2.1052 3.7403 1.0751 1.3105 2.1700 0.9350 2.1087 1.0773 2.7887 1.7810 4.0545 1.8950 3.1888 9.6399 1.3587 1.7932 1.4022 3.3575 3.1389 2.6705 2.5083 3.0639 2.9757 8.0455 7.5657 10.6295 6.9552 9.1270 9.3048 6.4899 6.5346 6.5475 6.5637 6.5483 6.5863 6.6148 6.6302 6.6320 6.6430 6.6494 8.8891 0.2849 0.3245 0.6308 0.6871 0.5602 0.6717 1.2366 2.0503 1.2143 1.9551 1.2480 1.1378 0.9336 0.8546 7.0946 9.0091 6.2519 3.7624 0.5746 32.0202 16.7939 94.5754 164.8029 12.5612 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF1/opt-b3l #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 fenarimol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 1989.7839733512 34 34 34 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 -0.0427675459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.407514 0.000000 3.114886 6.734329 0.000000 6.943553 7.328495 4.658308 0.000000 6.765093 8.844400 4.018463 2.384624 0.000000 3.168970 6.085288 1.442569 3.813690 3.790620 0.000000 3.258832 4.548245 2.452496 4.213134 4.876598 1.537910 0.000000 2.781759 6.827697 2.447557 4.631196 4.488040 1.545659 2.543808 0.000000 4.685819 6.725648 2.340432 2.395536 2.397656 1.531781 2.512659 2.538951 0.000000 3.936711 4.023288 2.834594 4.678977 5.350080 2.535736 1.397167 3.807999 3.244812 0.000000 3.576152 4.023500 3.705449 4.704945 5.767022 2.560872 1.396145 2.903586 3.410599 2.406560 0.000000 1.777356 6.994561 3.057240 6.011063 5.809311 2.586228 3.185283 1.404013 3.864822 4.335352 3.332757 0.000000 4.048916 7.710292 3.561209 4.412246 4.278791 2.568084 3.588902 1.400109 2.842026 4.909092 3.691538 2.381765 0.000000 5.652372 6.353958 3.591353 1.341252 2.725874 2.575046 2.891609 3.475629 1.390503 3.511828 3.425207 4.807315 3.518526 0.000000 5.436507 8.043001 2.724703 2.723432 1.338094 2.543452 3.788451 3.284756 1.394955 4.362354 4.770505 4.556057 3.349315 2.360551 0.000000 4.733960 2.731287 4.201464 5.525007 6.549132 3.826831 2.426594 4.941111 4.477823 1.392135 2.788926 5.318673 6.000107 4.444550 5.660172 0.000000 4.440229 2.730156 4.838299 5.544538 6.895497 3.844612 2.426787 4.279031 4.599741 2.788970 1.393415 4.534926 5.045158 4.373776 5.982500 2.426045 0.000000 2.693028 7.977806 4.365284 6.966580 6.720296 3.875389 4.472046 2.450338 4.981559 5.675499 4.351593 1.390093 2.773512 5.847485 5.554758 6.573714 5.464938 0.000000 4.537781 8.614608 4.736005 5.630497 5.440068 3.861885 4.768309 2.443984 4.229351 6.127886 4.630194 2.762894 1.393246 4.831936 4.608421 7.139642 5.894667 2.404206 0.000000 4.934428 1.767257 5.015928 5.897327 7.219552 4.318097 2.781002 5.109727 5.017993 2.396133 2.395956 5.381671 6.036238 4.794900 6.340108 1.391020 1.389491 6.465131 7.021260 0.000000 4.004883 8.741096 5.064447 6.804822 6.562598 4.377938 5.133280 2.832356 5.128850 6.455261 4.914450 2.404213 2.410953 5.858153 5.576384 7.393043 6.084799 1.392531 1.390418 7.215217 0.000000 7.348442 8.466869 4.752052 1.333543 1.336289 4.210701 4.970487 4.972585 2.679274 5.409918 5.666081 6.364556 4.669652 2.271591 2.269959 6.423790 6.640605 7.280852 5.842900 6.962330 7.057146 0.000000 4.256264 4.870769 2.510264 4.759667 5.050015 2.723554 2.152451 4.156279 3.259479 1.082379 3.390318 4.730036 5.275876 3.727991 4.093425 2.139541 3.871323 6.116175 6.551442 3.375235 6.911437 5.264820 0.000000 3.649848 4.866786 4.063782 4.809552 5.817604 2.773001 2.156319 2.548776 3.555510 3.393654 1.082864 2.950735 3.035146 3.586523 4.844911 3.871709 2.136661 3.712225 3.773909 3.372473 4.071680 5.730630 4.293895 0.000000 4.925271 7.882832 3.816381 3.520637 3.485236 2.758511 3.795994 2.148107 2.417281 5.031038 3.974817 3.370191 1.081287 2.853090 2.806296 6.129555 5.289723 3.854533 2.133232 6.218029 3.380539 3.731082 5.341080 3.408448 0.000000 2.378846 6.544816 0.966803 5.522636 4.982931 1.977485 2.583665 2.674525 3.199570 2.865320 3.730552 2.821867 3.970958 4.373668 3.680430 4.104797 4.756648 4.131052 4.994912 4.887476 5.062182 5.698359 2.617649 4.132952 4.431881 0.000000 5.580895 5.447936 4.010621 2.063634 3.808109 2.818570 2.572130 3.648528 2.160116 3.201974 2.745245 4.842488 3.791047 1.083101 3.363551 3.865636 3.490714 5.868840 5.025266 3.971886 5.946444 3.241677 3.700911 2.978918 3.285231 4.629374 0.000000 5.163558 8.589660 2.464441 3.805557 2.065508 2.754365 4.175152 3.298444 2.158193 4.728833 5.242812 4.365300 3.490343 3.359231 1.082708 6.099095 6.509241 5.313975 4.617416 6.852885 5.419963 3.243747 4.340645 5.297333 3.202766 3.346754 4.289807 0.000000 5.509618 2.871556 4.836345 6.162866 7.130573 4.689459 3.408292 5.901461 5.246505 2.154320 3.871529 6.258370 6.992385 5.202586 6.313051 1.082607 3.405935 7.539756 8.163782 2.154406 8.408797 7.001979 2.469315 4.954294 7.087227 4.712059 4.691560 6.722372 0.000000 5.056002 2.871420 5.794614 6.193709 7.686757 4.713983 3.407678 4.898411 5.429360 3.871393 2.154589 5.046158 5.494191 5.094825 6.818519 3.406455 1.082425 5.759516 6.153982 2.153575 6.280083 7.351292 4.953739 2.462831 5.763707 5.694236 4.137943 7.371384 4.299313 0.000000 2.785542 8.318864 5.059862 7.998104 7.730579 4.731315 5.178517 3.422114 5.953037 6.274171 5.006207 2.145343 3.856001 6.840250 6.529016 7.069637 5.966988 1.082609 3.390790 6.917879 2.155563 8.324649 6.717131 4.433634 4.937074 4.649638 6.807742 6.214530 7.991477 6.194053 0.000000 5.621042 9.386015 5.626003 5.825119 5.655256 4.713538 5.632579 3.415621 4.804684 6.994871 5.435549 3.846196 2.145620 5.238259 5.047130 7.991731 6.658697 3.390725 1.083417 7.827763 2.152479 5.968224 7.416079 4.526646 2.444453 5.976814 5.472726 5.127217 9.022080 6.838855 4.294274 0.000000 4.837795 9.593326 6.114773 7.754121 7.492048 5.461370 6.180111 3.915771 6.178173 7.502792 5.866186 3.384835 3.398727 6.863979 6.567742 8.393524 6.958999 2.145655 2.157138 8.137530 1.083448 7.981771 7.978400 4.968923 4.279889 6.074281 6.934216 6.380212 9.415446 7.042562 2.479101 2.495213 0.000000 8.429024 9.298202 5.794520 2.063161 2.064360 5.294823 6.018677 6.017857 3.763431 6.396526 6.668701 7.412656 5.608943 3.247545 3.244986 7.342443 7.580217 8.277812 6.695142 7.872027 7.963820 1.084162 6.220611 6.715992 4.613892 6.748366 4.117509 4.119947 7.860179 8.250197 9.333008 6.693822 8.840872 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0311,-2.8036,1.3974;5.2448,.2827,-.6878;-.8964,.0931,2.0691;-1.2936,3.5784,-.996;-3.0045,3.1919,.6196;-.6922,.1884,.6443;.8083,.1676,.3076;-1.4411,-.9576,-.0733;-1.2886,1.5518,.2814;1.7193,.7469,1.1944;1.2784,-.36,-.8965;-1.1897,-2.3109,.2033;-2.3941,-.6939,-1.0645;-.7485,2.3929,-.6853;-2.4461,2.0111,.9099;3.0794,.7839,.8996;2.6356,-.3277,-1.2106;-1.8571,-3.3435,-.4454;-3.0701,-1.7137,-1.7309;3.5202,.2428,-.3036;-2.8059,-3.0427,-1.4193;-2.394,3.9165,-.3227;1.3704,1.1699,2.1276;.5905,-.8047,-1.6048;-2.6116,.3311,-1.3318;-.4448,-.6972,2.395;.144,2.1171,-1.2333;-2.9388,1.4119,1.6652;3.7807,1.2284,1.5943;2.9927,-.7426,-2.1444;-1.6321,-4.3722,-.1941;-3.7993,-1.463,-2.492;-3.3252,-3.8467,-1.9271;-2.8393,4.875,-.5643; 0.2894919 0.2015001 0.1433600 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= 572 RedAO= T EigKep= 1.34D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.65D-07 NBFU= 567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 590 589 589 590 590 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46838562088 -1760.46838562 1 1.754680624934e+03 -8.119910016722e+03 2.615014630302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.193363 0.376718 -0.298196 -0.163651 -0.142988 0.042059 0.756290 0.655886 0.213132 -0.618086 -0.740328 -0.190442 -0.368405 -0.366262 0.005848 -0.676763 -0.633155 -0.253218 -0.492875 0.617139 -0.240127 0.009506 0.167213 0.197125 0.207125 0.280414 0.198956 0.185318 0.185436 0.183708 0.183290 0.170160 0.176232 0.179578 -0.00000 -1.5469 -4.3117 -2.0464 5.0171 -153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052 -7.4452 -0.3106 7.7558 12.2862 13.2167 6.6052 -37.0634 -84.5939 9.5787 -7.0180 -39.1783 -20.6526 12.9367 -23.6203 -4.5581 6.4898 -5911.3327 -3599.3618 -1066.7490 148.9982 181.5583 120.6190 69.1493 22.9097 3.5617 -1536.8788 -1026.7669 -841.0217 21.8636 102.4692 46.0792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 PAULAPLA 2021-11-17T00:00:00.000 0 Wavefunction fenarimol CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4683856 RMSD=8.494e-09 Dipole=0.6114582,1.7167106,-0.7584493 Quadrupole=-5.1391138,0.1660656,4.9730482,9.3786365,-9.9617497,-4.827234 PG=C01 [X(C17H12Cl2N2O1)] 0 -0.0466611017 2.7903813623 1.4379917041 0 -5.1488164079 -0.3290052813 -0.86280551 0 0.8974178445 -0.1045497516 2.094196655 0 1.4395976525 -3.5349158186 -1.0103901468 0 3.0923045773 -3.1524014606 0.665519862 0 0.7404013446 -0.179635012 0.662165822 0 -0.7485820043 -0.1727773924 0.27739583 0 1.4966754203 0.9872033063 -0.0128159888 0 1.3663220075 -1.5293269209 0.2975991169 0 -1.6798773648 -0.7778684154 1.1251160137 0 -1.1867675822 0.3679942489 -0.932885629 0 1.218415935 2.3326063456 0.2765198129 0 2.4845151664 0.7516826441 -0.9766664871 0 0.8690040041 -2.3616901513 -0.6990677688 0 2.5091136248 -1.9836453659 0.956022603 0 -3.0291383204 -0.8276291654 0.7859117965 0 -2.5325583983 0.3231892504 -1.2912784707 0 1.8924718214 3.3839427931 -0.3339701668 0 3.167899389 1.7906945486 -1.6048172395 0 -3.4382243827 -0.2730744347 -0.4224156123 0 2.8759960081 3.1110599024 -1.281259734 0 2.5221370531 -3.869581355 -0.307223693 0 -1.3555153494 -1.2112143364 2.0624238384 0 -0.4823977402 0.8327422781 -1.6114631076 0 2.7241136715 -0.2659446095 -1.2527274976 0 0.4249469961 0.6745006655 2.4175539087 0 -0.0090760523 -2.0885996131 -1.2713483785 0 2.9691420184 -1.3903311018 1.7361562594 0 -3.7464417706 -1.2921854422 1.450517657 0 -2.864912404 0.7484055418 -2.2295618526 0 1.6457175324 4.4055212917 -0.0740994235 0 3.9244294577 1.5615982918 -2.3457421763 0 3.400556581 3.9296742369 -1.7593449151 0 2.9878205981 -4.8182555484 -0.549221528 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0467,2.7904,1.438;-5.1488,-.329,-.8628;.8974,-.1046,2.0942;1.4396,-3.5349,-1.0104;3.0923,-3.1524,.6655;.7404,-.1796,.6622;-.7486,-.1728,.2774;1.4967,.9872,-.0128;1.3663,-1.5293,.2976;-1.6799,-.7779,1.1251;-1.1868,.368,-.9329;1.2184,2.3326,.2765;2.4845,.7517,-.9767;.869,-2.3617,-.6991;2.5091,-1.9836,.956;-3.0291,-.8276,.7859;-2.5326,.3232,-1.2913;1.8925,3.3839,-.334;3.1679,1.7907,-1.6048;-3.4382,-.2731,-.4224;2.876,3.1111,-1.2813;2.5221,-3.8696,-.3072;-1.3555,-1.2112,2.0624;-.4824,.8327,-1.6115;2.7241,-.2659,-1.2527;.4249,.6745,2.4176;-.0091,-2.0886,-1.2713;2.9691,-1.3903,1.7362;-3.7464,-1.2922,1.4505;-2.8649,.7484,-2.2296;1.6457,4.4055,-.0741;3.9244,1.5616,-2.3457;3.4006,3.9297,-1.7593;2.9878,-4.8183,-.5492; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF1/opt-b3l #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 fenarimol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 1989.7839733512 34 34 34 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 -0.0427675459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.407514 0.000000 3.114886 6.734329 0.000000 6.943553 7.328495 4.658308 0.000000 6.765093 8.844400 4.018463 2.384624 0.000000 3.168970 6.085288 1.442569 3.813690 3.790620 0.000000 3.258832 4.548245 2.452496 4.213134 4.876598 1.537910 0.000000 2.781759 6.827697 2.447557 4.631196 4.488040 1.545659 2.543808 0.000000 4.685819 6.725648 2.340432 2.395536 2.397656 1.531781 2.512659 2.538951 0.000000 3.936711 4.023288 2.834594 4.678977 5.350080 2.535736 1.397167 3.807999 3.244812 0.000000 3.576152 4.023500 3.705449 4.704945 5.767022 2.560872 1.396145 2.903586 3.410599 2.406560 0.000000 1.777356 6.994561 3.057240 6.011063 5.809311 2.586228 3.185283 1.404013 3.864822 4.335352 3.332757 0.000000 4.048916 7.710292 3.561209 4.412246 4.278791 2.568084 3.588902 1.400109 2.842026 4.909092 3.691538 2.381765 0.000000 5.652372 6.353958 3.591353 1.341252 2.725874 2.575046 2.891609 3.475629 1.390503 3.511828 3.425207 4.807315 3.518526 0.000000 5.436507 8.043001 2.724703 2.723432 1.338094 2.543452 3.788451 3.284756 1.394955 4.362354 4.770505 4.556057 3.349315 2.360551 0.000000 4.733960 2.731287 4.201464 5.525007 6.549132 3.826831 2.426594 4.941111 4.477823 1.392135 2.788926 5.318673 6.000107 4.444550 5.660172 0.000000 4.440229 2.730156 4.838299 5.544538 6.895497 3.844612 2.426787 4.279031 4.599741 2.788970 1.393415 4.534926 5.045158 4.373776 5.982500 2.426045 0.000000 2.693028 7.977806 4.365284 6.966580 6.720296 3.875389 4.472046 2.450338 4.981559 5.675499 4.351593 1.390093 2.773512 5.847485 5.554758 6.573714 5.464938 0.000000 4.537781 8.614608 4.736005 5.630497 5.440068 3.861885 4.768309 2.443984 4.229351 6.127886 4.630194 2.762894 1.393246 4.831936 4.608421 7.139642 5.894667 2.404206 0.000000 4.934428 1.767257 5.015928 5.897327 7.219552 4.318097 2.781002 5.109727 5.017993 2.396133 2.395956 5.381671 6.036238 4.794900 6.340108 1.391020 1.389491 6.465131 7.021260 0.000000 4.004883 8.741096 5.064447 6.804822 6.562598 4.377938 5.133280 2.832356 5.128850 6.455261 4.914450 2.404213 2.410953 5.858153 5.576384 7.393043 6.084799 1.392531 1.390418 7.215217 0.000000 7.348442 8.466869 4.752052 1.333543 1.336289 4.210701 4.970487 4.972585 2.679274 5.409918 5.666081 6.364556 4.669652 2.271591 2.269959 6.423790 6.640605 7.280852 5.842900 6.962330 7.057146 0.000000 4.256264 4.870769 2.510264 4.759667 5.050015 2.723554 2.152451 4.156279 3.259479 1.082379 3.390318 4.730036 5.275876 3.727991 4.093425 2.139541 3.871323 6.116175 6.551442 3.375235 6.911437 5.264820 0.000000 3.649848 4.866786 4.063782 4.809552 5.817604 2.773001 2.156319 2.548776 3.555510 3.393654 1.082864 2.950735 3.035146 3.586523 4.844911 3.871709 2.136661 3.712225 3.773909 3.372473 4.071680 5.730630 4.293895 0.000000 4.925271 7.882832 3.816381 3.520637 3.485236 2.758511 3.795994 2.148107 2.417281 5.031038 3.974817 3.370191 1.081287 2.853090 2.806296 6.129555 5.289723 3.854533 2.133232 6.218029 3.380539 3.731082 5.341080 3.408448 0.000000 2.378846 6.544816 0.966803 5.522636 4.982931 1.977485 2.583665 2.674525 3.199570 2.865320 3.730552 2.821867 3.970958 4.373668 3.680430 4.104797 4.756648 4.131052 4.994912 4.887476 5.062182 5.698359 2.617649 4.132952 4.431881 0.000000 5.580895 5.447936 4.010621 2.063634 3.808109 2.818570 2.572130 3.648528 2.160116 3.201974 2.745245 4.842488 3.791047 1.083101 3.363551 3.865636 3.490714 5.868840 5.025266 3.971886 5.946444 3.241677 3.700911 2.978918 3.285231 4.629374 0.000000 5.163558 8.589660 2.464441 3.805557 2.065508 2.754365 4.175152 3.298444 2.158193 4.728833 5.242812 4.365300 3.490343 3.359231 1.082708 6.099095 6.509241 5.313975 4.617416 6.852885 5.419963 3.243747 4.340645 5.297333 3.202766 3.346754 4.289807 0.000000 5.509618 2.871556 4.836345 6.162866 7.130573 4.689459 3.408292 5.901461 5.246505 2.154320 3.871529 6.258370 6.992385 5.202586 6.313051 1.082607 3.405935 7.539756 8.163782 2.154406 8.408797 7.001979 2.469315 4.954294 7.087227 4.712059 4.691560 6.722372 0.000000 5.056002 2.871420 5.794614 6.193709 7.686757 4.713983 3.407678 4.898411 5.429360 3.871393 2.154589 5.046158 5.494191 5.094825 6.818519 3.406455 1.082425 5.759516 6.153982 2.153575 6.280083 7.351292 4.953739 2.462831 5.763707 5.694236 4.137943 7.371384 4.299313 0.000000 2.785542 8.318864 5.059862 7.998104 7.730579 4.731315 5.178517 3.422114 5.953037 6.274171 5.006207 2.145343 3.856001 6.840250 6.529016 7.069637 5.966988 1.082609 3.390790 6.917879 2.155563 8.324649 6.717131 4.433634 4.937074 4.649638 6.807742 6.214530 7.991477 6.194053 0.000000 5.621042 9.386015 5.626003 5.825119 5.655256 4.713538 5.632579 3.415621 4.804684 6.994871 5.435549 3.846196 2.145620 5.238259 5.047130 7.991731 6.658697 3.390725 1.083417 7.827763 2.152479 5.968224 7.416079 4.526646 2.444453 5.976814 5.472726 5.127217 9.022080 6.838855 4.294274 0.000000 4.837795 9.593326 6.114773 7.754121 7.492048 5.461370 6.180111 3.915771 6.178173 7.502792 5.866186 3.384835 3.398727 6.863979 6.567742 8.393524 6.958999 2.145655 2.157138 8.137530 1.083448 7.981771 7.978400 4.968923 4.279889 6.074281 6.934216 6.380212 9.415446 7.042562 2.479101 2.495213 0.000000 8.429024 9.298202 5.794520 2.063161 2.064360 5.294823 6.018677 6.017857 3.763431 6.396526 6.668701 7.412656 5.608943 3.247545 3.244986 7.342443 7.580217 8.277812 6.695142 7.872027 7.963820 1.084162 6.220611 6.715992 4.613892 6.748366 4.117509 4.119947 7.860179 8.250197 9.333008 6.693822 8.840872 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0311,-2.8036,1.3974;5.2448,.2827,-.6878;-.8964,.0931,2.0691;-1.2936,3.5784,-.996;-3.0045,3.1919,.6196;-.6922,.1884,.6443;.8083,.1676,.3076;-1.4411,-.9576,-.0733;-1.2886,1.5518,.2814;1.7193,.7469,1.1944;1.2784,-.36,-.8965;-1.1897,-2.3109,.2033;-2.3941,-.6939,-1.0645;-.7485,2.3929,-.6853;-2.4461,2.0111,.9099;3.0794,.7839,.8996;2.6356,-.3277,-1.2106;-1.8571,-3.3435,-.4454;-3.0701,-1.7137,-1.7309;3.5202,.2428,-.3036;-2.8059,-3.0427,-1.4193;-2.394,3.9165,-.3227;1.3704,1.1699,2.1276;.5905,-.8047,-1.6048;-2.6116,.3311,-1.3318;-.4448,-.6972,2.395;.144,2.1171,-1.2333;-2.9388,1.4119,1.6652;3.7807,1.2284,1.5943;2.9927,-.7426,-2.1444;-1.6321,-4.3722,-.1941;-3.7993,-1.463,-2.492;-3.3252,-3.8467,-1.9271;-2.8393,4.875,-.5643; 0.2894919 0.2015001 0.1433600 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= 572 RedAO= T EigKep= 1.34D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.65D-07 NBFU= 567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 590 589 589 590 590 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46838562088 -1760.46838562 1 1.754680624934e+03 -8.119910016722e+03 2.615014630302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3931 282.22 0.0041 0.000 81 86 -0.23080 82 86 -0.19337 83 86 0.61942 83 90 0.10781 -1760.30694187 2 Singlet-A 4.6111 268.88 0.0122 0.000 85 86 0.69321 3 Singlet-A 4.7324 261.99 0.0002 0.000 81 87 -0.23281 82 87 -0.19617 83 87 0.62047 4 Singlet-A 4.8600 255.11 0.0089 0.000 82 86 0.13689 84 86 0.67566 5 Singlet-A 5.0069 247.63 0.0033 0.000 85 87 0.67277 6 Singlet-A 5.0354 246.23 0.0176 0.000 81 86 -0.21729 82 86 0.53601 84 86 -0.18116 84 87 0.12405 84 89 0.24315 84 91 -0.12144 7 Singlet-A 5.1363 241.39 0.0009 0.000 81 86 0.42376 81 88 -0.12333 82 86 0.19117 83 86 0.21592 85 87 0.16072 85 88 0.10597 85 89 0.26498 85 90 -0.17992 85 91 0.18845 8 Singlet-A 5.1982 238.51 0.0238 0.000 81 86 0.37837 81 88 0.18449 81 90 0.10157 82 86 0.15557 83 86 0.19352 83 88 0.11244 85 87 -0.10031 85 89 -0.27151 85 90 0.25158 85 91 -0.19970 9 Singlet-A 5.2302 237.06 0.0179 0.000 81 86 0.16518 82 86 -0.20868 82 88 0.12353 84 87 0.60100 84 89 0.14163 10 Singlet-A 5.3112 233.44 0.0158 0.000 81 86 0.16713 82 86 -0.20290 82 88 0.22030 82 90 -0.14395 82 91 -0.11050 84 87 -0.33056 84 89 0.38785 84 90 -0.10130 84 91 -0.16439 PT32341.800S 2021-11-17T23:58:58.000 -101.56658 -101.55976 -19.14113 -14.33109 -14.33089 -10.27366 -10.24966 -10.24682 -10.24350 -10.23009 -10.23007 -10.20900 -10.20655 -10.19704 -10.19142 -10.19028 -10.19017 -10.18824 -10.18741 -10.18689 -10.18686 -10.18365 -9.48148 -9.47434 -7.24574 -7.23875 -7.23646 -7.23607 -7.22930 -7.22892 -1.04863 -0.99937 -0.90531 -0.90179 -0.89883 -0.85611 -0.84788 -0.82405 -0.77978 -0.76492 -0.75503 -0.74398 -0.69947 -0.67076 -0.65130 -0.62974 -0.61807 -0.61011 -0.59356 -0.55345 -0.54265 -0.53471 -0.51838 -0.49719 -0.49215 -0.48029 -0.46875 -0.45787 -0.45612 -0.44726 -0.43917 -0.43776 -0.42993 -0.42713 -0.41977 -0.41044 -0.40353 -0.39534 -0.37899 -0.37086 -0.36626 -0.36120 -0.35041 -0.34254 -0.33036 -0.32944 -0.32324 -0.31637 -0.30747 -0.29136 -0.27274 -0.27067 -0.26918 -0.26004 -0.25327 -0.06010 -0.04550 -0.03471 -0.03362 -0.02779 -0.02273 -0.00164 0.00139 0.00687 0.01612 0.01637 0.02430 0.03300 0.03416 0.04084 0.04305 0.04552 0.05264 0.05389 0.05920 0.06318 0.06482 0.06970 0.07583 0.07602 0.08828 0.09032 0.09368 0.09414 0.09662 0.10143 0.10542 0.10780 0.11149 0.11534 0.11777 0.12009 0.12404 0.12681 0.13004 0.13528 0.13619 0.13925 0.14034 0.14578 0.14828 0.15258 0.16095 0.16183 0.16674 0.16905 0.17156 0.17475 0.17932 0.18200 0.18452 0.18793 0.18876 0.19164 0.19429 0.19687 0.19860 0.20141 0.20228 0.20497 0.20927 0.20975 0.21400 0.21636 0.22169 0.22271 0.22677 0.22944 0.23136 0.23498 0.23652 0.23909 0.24569 0.24654 0.24707 0.24871 0.25373 0.25473 0.26066 0.26204 0.26562 0.26763 0.27055 0.27349 0.27445 0.27768 0.28076 0.28590 0.29048 0.29395 0.29550 0.29744 0.30642 0.30870 0.31114 0.31598 0.31883 0.32322 0.32875 0.33111 0.33902 0.34060 0.34451 0.34576 0.35214 0.36729 0.37336 0.37576 0.38223 0.38406 0.39447 0.39953 0.40425 0.42026 0.42780 0.43643 0.44111 0.44860 0.45588 0.46221 0.47059 0.48016 0.49556 0.50316 0.50675 0.51624 0.52034 0.52676 0.53613 0.53703 0.54096 0.54861 0.55666 0.56424 0.56994 0.57582 0.58412 0.59037 0.59137 0.59906 0.60243 0.60950 0.61406 0.61761 0.62139 0.62963 0.63896 0.64858 0.65244 0.65949 0.66231 0.66972 0.67062 0.67663 0.67955 0.68354 0.68963 0.69115 0.69457 0.70116 0.71078 0.71485 0.72047 0.72405 0.72889 0.73267 0.73699 0.74503 0.75284 0.75636 0.76487 0.77180 0.78475 0.78647 0.79440 0.80544 0.81377 0.82804 0.82913 0.83197 0.83701 0.84434 0.85471 0.86010 0.86236 0.86917 0.87094 0.87689 0.88307 0.88911 0.89013 0.89367 0.89888 0.91191 0.91775 0.92184 0.92542 0.93140 0.93462 0.94063 0.94377 0.95552 0.95763 0.96445 0.97169 0.98089 0.98314 0.99225 0.99562 1.00391 1.02580 1.02847 1.03168 1.04064 1.05355 1.05792 1.05945 1.08460 1.08835 1.08985 1.10150 1.11158 1.12531 1.13354 1.14293 1.14691 1.15999 1.16861 1.17471 1.17769 1.19180 1.21470 1.22244 1.22688 1.24560 1.25874 1.27064 1.27792 1.29280 1.30105 1.30516 1.32424 1.33049 1.35087 1.35319 1.37764 1.40138 1.41011 1.42740 1.44302 1.45759 1.46981 1.49697 1.49944 1.51322 1.51522 1.52135 1.54671 1.55198 1.56756 1.56894 1.57553 1.57822 1.58880 1.59312 1.60036 1.61042 1.61375 1.62232 1.62870 1.63310 1.65912 1.67633 1.68631 1.69946 1.70859 1.71570 1.72159 1.73232 1.73686 1.75618 1.75733 1.76145 1.77513 1.79063 1.80305 1.80779 1.81028 1.83280 1.84801 1.86319 1.86636 1.87581 1.89138 1.90224 1.90885 1.92467 1.93304 1.93795 1.94370 1.95901 1.96254 1.97448 1.97731 1.98421 1.99099 2.00206 2.00453 2.01137 2.02906 2.03948 2.05848 2.06229 2.06992 2.08693 2.10229 2.11572 2.13474 2.14868 2.15994 2.16286 2.18617 2.20266 2.23756 2.24718 2.25655 2.27748 2.28962 2.29671 2.30641 2.32377 2.32583 2.33089 2.34225 2.34621 2.36076 2.37846 2.39385 2.41289 2.41730 2.43513 2.44398 2.45705 2.46774 2.47927 2.49967 2.53927 2.55142 2.56065 2.58088 2.59474 2.61072 2.63592 2.64887 2.67508 2.67984 2.69477 2.71108 2.71502 2.72490 2.73819 2.74657 2.75270 2.75936 2.76047 2.76415 2.76742 2.77860 2.78381 2.80130 2.81288 2.82002 2.82521 2.82772 2.84267 2.84916 2.85809 2.87304 2.87701 2.88097 2.89424 2.89511 2.90981 2.92455 2.93245 2.93639 2.94319 2.94839 2.96909 2.99687 3.00444 3.03817 3.06151 3.07791 3.08914 3.12249 3.13609 3.15065 3.16544 3.19594 3.20205 3.23388 3.24948 3.26625 3.32721 3.35067 3.37101 3.40053 3.41578 3.44665 3.45880 3.49337 3.51108 3.56039 3.57434 3.59104 3.62649 3.63006 3.67051 3.68094 3.70502 3.76151 3.78327 3.83284 3.87699 3.90867 3.92408 3.94721 4.00156 4.03849 4.07322 4.14806 4.15560 4.16981 4.18053 4.18747 4.34303 4.36834 4.42434 4.49902 4.83715 4.84625 4.95296 5.18747 5.27437 5.44004 5.66686 9.77688 9.84768 23.54217 23.59747 23.77926 23.80623 23.91878 23.93497 23.95363 23.96754 23.97378 24.00107 24.04947 24.06357 24.08224 24.09737 24.10866 24.17651 24.18404 25.83190 25.98090 26.11692 26.34696 26.57782 26.75350 35.62314 35.64737 49.97934 215.76902 215.85445 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.193363 0.376718 -0.298196 -0.163651 -0.142988 0.042059 0.756290 0.655886 0.213132 -0.618086 -0.740328 -0.190442 -0.368405 -0.366262 0.005848 -0.676763 -0.633155 -0.253218 -0.492875 0.617139 -0.240127 0.009506 0.167213 0.197125 0.207125 0.280414 0.198956 0.185318 0.185436 0.183708 0.183290 0.170160 0.176232 0.179578 -0.00000 -1.5469 -4.3117 -2.0464 5.0171 -153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052 -7.4452 -0.3106 7.7558 12.2862 13.2167 6.6052 -37.0634 -84.5939 9.5787 -7.0180 -39.1783 -20.6526 12.9367 -23.6203 -4.5581 6.4898 -5911.3327 -3599.3618 -1066.7490 148.9982 181.5583 120.6190 69.1493 22.9097 3.5617 -1536.8788 -1026.7669 -841.0217 21.8636 102.4692 46.0792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 PAULAPLA 2021-11-17T00:00:00.000 0 Electronic spectrum fenarimol CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4683856 RMSD=8.501e-09 PG=C01 [X(C17H12Cl2N2O1)] 0 -0.0466611017 2.7903813623 1.4379917041 0 -5.1488164079 -0.3290052813 -0.86280551 0 0.8974178445 -0.1045497516 2.094196655 0 1.4395976525 -3.5349158186 -1.0103901468 0 3.0923045773 -3.1524014606 0.665519862 0 0.7404013446 -0.179635012 0.662165822 0 -0.7485820043 -0.1727773924 0.27739583 0 1.4966754203 0.9872033063 -0.0128159888 0 1.3663220075 -1.5293269209 0.2975991169 0 -1.6798773648 -0.7778684154 1.1251160137 0 -1.1867675822 0.3679942489 -0.932885629 0 1.218415935 2.3326063456 0.2765198129 0 2.4845151664 0.7516826441 -0.9766664871 0 0.8690040041 -2.3616901513 -0.6990677688 0 2.5091136248 -1.9836453659 0.956022603 0 -3.0291383204 -0.8276291654 0.7859117965 0 -2.5325583983 0.3231892504 -1.2912784707 0 1.8924718214 3.3839427931 -0.3339701668 0 3.167899389 1.7906945486 -1.6048172395 0 -3.4382243827 -0.2730744347 -0.4224156123 0 2.8759960081 3.1110599024 -1.281259734 0 2.5221370531 -3.869581355 -0.307223693 0 -1.3555153494 -1.2112143364 2.0624238384 0 -0.4823977402 0.8327422781 -1.6114631076 0 2.7241136715 -0.2659446095 -1.2527274976 0 0.4249469961 0.6745006655 2.4175539087 0 -0.0090760523 -2.0885996131 -1.2713483785 0 2.9691420184 -1.3903311018 1.7361562594 0 -3.7464417706 -1.2921854422 1.450517657 0 -2.864912404 0.7484055418 -2.2295618526 0 1.6457175324 4.4055212917 -0.0740994235 0 3.9244294577 1.5615982918 -2.3457421763 0 3.400556581 3.9296742369 -1.7593449151 0 2.9878205981 -4.8182555484 -0.549221528 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0467,2.7904,1.438;-5.1488,-.329,-.8628;.8974,-.1046,2.0942;1.4396,-3.5349,-1.0104;3.0923,-3.1524,.6655;.7404,-.1796,.6622;-.7486,-.1728,.2774;1.4967,.9872,-.0128;1.3663,-1.5293,.2976;-1.6799,-.7779,1.1251;-1.1868,.368,-.9329;1.2184,2.3326,.2765;2.4845,.7517,-.9767;.869,-2.3617,-.6991;2.5091,-1.9836,.956;-3.0291,-.8276,.7859;-2.5326,.3232,-1.2913;1.8925,3.3839,-.334;3.1679,1.7907,-1.6048;-3.4382,-.2731,-.4224;2.876,3.1111,-1.2813;2.5221,-3.8696,-.3072;-1.3555,-1.2112,2.0624;-.4824,.8327,-1.6115;2.7241,-.2659,-1.2527;.4249,.6745,2.4176;-.0091,-2.0886,-1.2713;2.9691,-1.3903,1.7362;-3.7464,-1.2922,1.4505;-2.8649,.7484,-2.2296;1.6457,4.4055,-.0741;3.9244,1.5616,-2.3457;3.4006,3.9297,-1.7593;2.9878,-4.8183,-.5492; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF1/opt-b3l #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 fenarimol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 982 A 982 1442 1114 85 85 1989.7839733512 34 34 34 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 -0.0427675459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.407514 0.000000 3.114886 6.734329 0.000000 6.943553 7.328495 4.658308 0.000000 6.765093 8.844400 4.018463 2.384624 0.000000 3.168970 6.085288 1.442569 3.813690 3.790620 0.000000 3.258832 4.548245 2.452496 4.213134 4.876598 1.537910 0.000000 2.781759 6.827697 2.447557 4.631196 4.488040 1.545659 2.543808 0.000000 4.685819 6.725648 2.340432 2.395536 2.397656 1.531781 2.512659 2.538951 0.000000 3.936711 4.023288 2.834594 4.678977 5.350080 2.535736 1.397167 3.807999 3.244812 0.000000 3.576152 4.023500 3.705449 4.704945 5.767022 2.560872 1.396145 2.903586 3.410599 2.406560 0.000000 1.777356 6.994561 3.057240 6.011063 5.809311 2.586228 3.185283 1.404013 3.864822 4.335352 3.332757 0.000000 4.048916 7.710292 3.561209 4.412246 4.278791 2.568084 3.588902 1.400109 2.842026 4.909092 3.691538 2.381765 0.000000 5.652372 6.353958 3.591353 1.341252 2.725874 2.575046 2.891609 3.475629 1.390503 3.511828 3.425207 4.807315 3.518526 0.000000 5.436507 8.043001 2.724703 2.723432 1.338094 2.543452 3.788451 3.284756 1.394955 4.362354 4.770505 4.556057 3.349315 2.360551 0.000000 4.733960 2.731287 4.201464 5.525007 6.549132 3.826831 2.426594 4.941111 4.477823 1.392135 2.788926 5.318673 6.000107 4.444550 5.660172 0.000000 4.440229 2.730156 4.838299 5.544538 6.895497 3.844612 2.426787 4.279031 4.599741 2.788970 1.393415 4.534926 5.045158 4.373776 5.982500 2.426045 0.000000 2.693028 7.977806 4.365284 6.966580 6.720296 3.875389 4.472046 2.450338 4.981559 5.675499 4.351593 1.390093 2.773512 5.847485 5.554758 6.573714 5.464938 0.000000 4.537781 8.614608 4.736005 5.630497 5.440068 3.861885 4.768309 2.443984 4.229351 6.127886 4.630194 2.762894 1.393246 4.831936 4.608421 7.139642 5.894667 2.404206 0.000000 4.934428 1.767257 5.015928 5.897327 7.219552 4.318097 2.781002 5.109727 5.017993 2.396133 2.395956 5.381671 6.036238 4.794900 6.340108 1.391020 1.389491 6.465131 7.021260 0.000000 4.004883 8.741096 5.064447 6.804822 6.562598 4.377938 5.133280 2.832356 5.128850 6.455261 4.914450 2.404213 2.410953 5.858153 5.576384 7.393043 6.084799 1.392531 1.390418 7.215217 0.000000 7.348442 8.466869 4.752052 1.333543 1.336289 4.210701 4.970487 4.972585 2.679274 5.409918 5.666081 6.364556 4.669652 2.271591 2.269959 6.423790 6.640605 7.280852 5.842900 6.962330 7.057146 0.000000 4.256264 4.870769 2.510264 4.759667 5.050015 2.723554 2.152451 4.156279 3.259479 1.082379 3.390318 4.730036 5.275876 3.727991 4.093425 2.139541 3.871323 6.116175 6.551442 3.375235 6.911437 5.264820 0.000000 3.649848 4.866786 4.063782 4.809552 5.817604 2.773001 2.156319 2.548776 3.555510 3.393654 1.082864 2.950735 3.035146 3.586523 4.844911 3.871709 2.136661 3.712225 3.773909 3.372473 4.071680 5.730630 4.293895 0.000000 4.925271 7.882832 3.816381 3.520637 3.485236 2.758511 3.795994 2.148107 2.417281 5.031038 3.974817 3.370191 1.081287 2.853090 2.806296 6.129555 5.289723 3.854533 2.133232 6.218029 3.380539 3.731082 5.341080 3.408448 0.000000 2.378846 6.544816 0.966803 5.522636 4.982931 1.977485 2.583665 2.674525 3.199570 2.865320 3.730552 2.821867 3.970958 4.373668 3.680430 4.104797 4.756648 4.131052 4.994912 4.887476 5.062182 5.698359 2.617649 4.132952 4.431881 0.000000 5.580895 5.447936 4.010621 2.063634 3.808109 2.818570 2.572130 3.648528 2.160116 3.201974 2.745245 4.842488 3.791047 1.083101 3.363551 3.865636 3.490714 5.868840 5.025266 3.971886 5.946444 3.241677 3.700911 2.978918 3.285231 4.629374 0.000000 5.163558 8.589660 2.464441 3.805557 2.065508 2.754365 4.175152 3.298444 2.158193 4.728833 5.242812 4.365300 3.490343 3.359231 1.082708 6.099095 6.509241 5.313975 4.617416 6.852885 5.419963 3.243747 4.340645 5.297333 3.202766 3.346754 4.289807 0.000000 5.509618 2.871556 4.836345 6.162866 7.130573 4.689459 3.408292 5.901461 5.246505 2.154320 3.871529 6.258370 6.992385 5.202586 6.313051 1.082607 3.405935 7.539756 8.163782 2.154406 8.408797 7.001979 2.469315 4.954294 7.087227 4.712059 4.691560 6.722372 0.000000 5.056002 2.871420 5.794614 6.193709 7.686757 4.713983 3.407678 4.898411 5.429360 3.871393 2.154589 5.046158 5.494191 5.094825 6.818519 3.406455 1.082425 5.759516 6.153982 2.153575 6.280083 7.351292 4.953739 2.462831 5.763707 5.694236 4.137943 7.371384 4.299313 0.000000 2.785542 8.318864 5.059862 7.998104 7.730579 4.731315 5.178517 3.422114 5.953037 6.274171 5.006207 2.145343 3.856001 6.840250 6.529016 7.069637 5.966988 1.082609 3.390790 6.917879 2.155563 8.324649 6.717131 4.433634 4.937074 4.649638 6.807742 6.214530 7.991477 6.194053 0.000000 5.621042 9.386015 5.626003 5.825119 5.655256 4.713538 5.632579 3.415621 4.804684 6.994871 5.435549 3.846196 2.145620 5.238259 5.047130 7.991731 6.658697 3.390725 1.083417 7.827763 2.152479 5.968224 7.416079 4.526646 2.444453 5.976814 5.472726 5.127217 9.022080 6.838855 4.294274 0.000000 4.837795 9.593326 6.114773 7.754121 7.492048 5.461370 6.180111 3.915771 6.178173 7.502792 5.866186 3.384835 3.398727 6.863979 6.567742 8.393524 6.958999 2.145655 2.157138 8.137530 1.083448 7.981771 7.978400 4.968923 4.279889 6.074281 6.934216 6.380212 9.415446 7.042562 2.479101 2.495213 0.000000 8.429024 9.298202 5.794520 2.063161 2.064360 5.294823 6.018677 6.017857 3.763431 6.396526 6.668701 7.412656 5.608943 3.247545 3.244986 7.342443 7.580217 8.277812 6.695142 7.872027 7.963820 1.084162 6.220611 6.715992 4.613892 6.748366 4.117509 4.119947 7.860179 8.250197 9.333008 6.693822 8.840872 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0311,-2.8036,1.3974;5.2448,.2827,-.6878;-.8964,.0931,2.0691;-1.2936,3.5784,-.996;-3.0045,3.1919,.6196;-.6922,.1884,.6443;.8083,.1676,.3076;-1.4411,-.9576,-.0733;-1.2886,1.5518,.2814;1.7193,.7469,1.1944;1.2784,-.36,-.8965;-1.1897,-2.3109,.2033;-2.3941,-.6939,-1.0645;-.7485,2.3929,-.6853;-2.4461,2.0111,.9099;3.0794,.7839,.8996;2.6356,-.3277,-1.2106;-1.8571,-3.3435,-.4454;-3.0701,-1.7137,-1.7309;3.5202,.2428,-.3036;-2.8059,-3.0427,-1.4193;-2.394,3.9165,-.3227;1.3704,1.1699,2.1276;.5905,-.8047,-1.6048;-2.6116,.3311,-1.3318;-.4448,-.6972,2.395;.144,2.1171,-1.2333;-2.9388,1.4119,1.6652;3.7807,1.2284,1.5943;2.9927,-.7426,-2.1444;-1.6321,-4.3722,-.1941;-3.7993,-1.463,-2.492;-3.3252,-3.8467,-1.9271;-2.8393,4.875,-.5643; 0.2894919 0.2015001 0.1433600 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= 982 RedAO= T EigKep= 1.03D-06 NBF= 982 NBsUse= 975 1.00D-06 EigRej= 8.42D-07 NBFU= 975 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= 1098 1097 1097 1097 1098 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47224478928 -1760.53511167775 -0.062866888464 -1760.53503287231 0.000078805441 -1760.53548841288 -0.000455540568 -1760.53553401579 -0.000045602917 -1760.53553715062 -0.000003134830 -1760.53553750391 -0.000000353287 -1760.53553752206 -0.000000018155 -1760.53553752682 -0.000000004757 -1760.53553752715 -0.000000000332 -1760.53553752745 -0.000000000299 -1760.53553752758 -0.000000000125 -1760.53553753 12 1.754374081892e+03 -8.120063283537e+03 2.615407288252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772363844 LenY= 3771121734 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. PT37007.100S 2021-11-18T00:37:38.000 -101.56424 -101.55772 -19.13998 -14.32937 -14.32915 -10.27096 -10.24740 -10.24433 -10.24139 -10.22771 -10.22762 -10.20693 -10.20399 -10.19521 -10.18958 -10.18845 -10.18833 -10.18643 -10.18559 -10.18518 -10.18506 -10.18206 -9.47927 -9.47246 -7.24285 -7.23616 -7.23459 -7.23424 -7.22780 -7.22743 -1.04516 -0.99560 -0.90219 -0.89855 -0.89586 -0.85338 -0.84537 -0.82137 -0.77732 -0.76297 -0.75292 -0.74194 -0.69694 -0.66840 -0.64893 -0.62770 -0.61597 -0.60826 -0.59126 -0.55113 -0.54072 -0.53273 -0.51606 -0.49495 -0.49008 -0.47811 -0.46699 -0.45618 -0.45415 -0.44528 -0.43725 -0.43617 -0.42856 -0.42527 -0.41787 -0.40952 -0.40269 -0.39393 -0.37739 -0.36916 -0.36453 -0.35972 -0.34989 -0.34184 -0.32910 -0.32835 -0.32239 -0.31526 -0.30638 -0.28987 -0.27214 -0.27004 -0.26828 -0.25926 -0.25237 -0.05949 -0.04448 -0.03509 -0.03374 -0.02801 -0.02298 -0.00281 -0.00051 0.00552 0.01461 0.01490 0.02259 0.03135 0.03257 0.03921 0.04162 0.04392 0.05054 0.05239 0.05793 0.06166 0.06342 0.06818 0.07366 0.07444 0.08598 0.08897 0.09191 0.09229 0.09452 0.09917 0.10361 0.10611 0.10940 0.11399 0.11556 0.11821 0.12131 0.12487 0.12703 0.13279 0.13300 0.13513 0.13658 0.14158 0.14426 0.15024 0.15650 0.15992 0.16243 0.16484 0.16584 0.16997 0.17552 0.17646 0.17814 0.18148 0.18445 0.18638 0.19123 0.19166 0.19393 0.19528 0.19659 0.20066 0.20334 0.20532 0.20701 0.20952 0.21446 0.21802 0.21939 0.22211 0.22418 0.22847 0.23156 0.23364 0.23599 0.23904 0.24100 0.24171 0.24585 0.25026 0.25294 0.25407 0.25733 0.26027 0.26270 0.26289 0.26659 0.26753 0.26925 0.27410 0.27475 0.27888 0.28509 0.28766 0.28975 0.29413 0.29768 0.30070 0.30339 0.30830 0.31264 0.31525 0.31968 0.32566 0.32689 0.32793 0.33157 0.33442 0.33995 0.34693 0.35363 0.36013 0.36397 0.36608 0.37211 0.37621 0.37791 0.38210 0.38602 0.38931 0.39408 0.39971 0.40362 0.40580 0.41148 0.41270 0.42081 0.42237 0.42797 0.43173 0.43617 0.44071 0.44284 0.44702 0.45252 0.45654 0.45906 0.46453 0.46740 0.46882 0.47578 0.47963 0.48349 0.48674 0.49254 0.49445 0.49769 0.50585 0.50768 0.51101 0.51320 0.52454 0.52882 0.53176 0.53283 0.54245 0.54372 0.54700 0.55041 0.55481 0.56039 0.56157 0.56697 0.56935 0.57213 0.57310 0.57687 0.58153 0.58412 0.58632 0.58688 0.59109 0.59734 0.60114 0.60366 0.60760 0.60907 0.61335 0.61448 0.61816 0.62439 0.62535 0.63270 0.63825 0.64101 0.64369 0.64594 0.65259 0.65440 0.65932 0.66203 0.66570 0.67039 0.67613 0.67849 0.68105 0.68704 0.69239 0.69601 0.70257 0.70794 0.71075 0.71460 0.72471 0.72805 0.73105 0.73853 0.74429 0.74675 0.75101 0.75711 0.76129 0.76892 0.77159 0.77380 0.78090 0.78384 0.78652 0.79452 0.80050 0.80857 0.81280 0.81454 0.82362 0.82666 0.83551 0.84078 0.84930 0.85741 0.85770 0.86781 0.86966 0.87095 0.88316 0.88691 0.89142 0.90060 0.90676 0.91746 0.92208 0.92826 0.93541 0.93964 0.94618 0.95186 0.95962 0.96751 0.97121 0.97761 0.98928 0.99700 1.00190 1.00333 1.01411 1.01997 1.02464 1.02962 1.03384 1.04033 1.04661 1.05230 1.06511 1.07880 1.08170 1.08404 1.09332 1.10115 1.10373 1.10968 1.11189 1.11744 1.12284 1.12950 1.13808 1.14102 1.14717 1.14858 1.15389 1.16344 1.16420 1.16604 1.17338 1.17394 1.18082 1.18419 1.18664 1.18783 1.19881 1.20272 1.20409 1.20842 1.21405 1.21509 1.22405 1.22734 1.23257 1.23514 1.24060 1.24661 1.24918 1.25452 1.26015 1.26278 1.26597 1.26660 1.27045 1.28066 1.28304 1.28487 1.29274 1.29462 1.29573 1.30056 1.30623 1.30774 1.31061 1.32211 1.32675 1.33420 1.34220 1.34548 1.34772 1.35157 1.35870 1.36233 1.36373 1.37059 1.37668 1.38470 1.39111 1.39556 1.40291 1.40852 1.41463 1.41795 1.42000 1.42408 1.42456 1.42890 1.44196 1.44686 1.45049 1.45810 1.46688 1.47486 1.47894 1.48086 1.48372 1.49504 1.49840 1.50696 1.51490 1.52307 1.53896 1.54410 1.54935 1.55549 1.56578 1.57327 1.58273 1.58917 1.59510 1.59935 1.61063 1.62289 1.62399 1.63576 1.63718 1.64225 1.64842 1.65845 1.66047 1.66482 1.66749 1.67594 1.68693 1.69174 1.69482 1.70933 1.71503 1.72058 1.73555 1.73848 1.74674 1.76367 1.77328 1.77588 1.78019 1.80377 1.81637 1.81793 1.83049 1.84574 1.84922 1.85994 1.86391 1.87846 1.89181 1.89502 1.91166 1.91838 1.92511 1.93701 1.94212 1.94890 1.95299 1.96326 1.98396 1.98750 1.99113 2.00290 2.00802 2.01942 2.02833 2.03476 2.04440 2.05180 2.05489 2.06190 2.06920 2.07363 2.08073 2.09037 2.10088 2.10614 2.11451 2.12563 2.12709 2.13643 2.14580 2.15453 2.16295 2.17138 2.17638 2.18990 2.19839 2.20739 2.21471 2.22172 2.23235 2.24243 2.25456 2.26874 2.27457 2.28095 2.29118 2.30652 2.31599 2.32714 2.35313 2.35521 2.37466 2.37889 2.38510 2.38797 2.39555 2.40048 2.41138 2.41835 2.43057 2.43356 2.45085 2.46966 2.47025 2.48121 2.49239 2.50741 2.51992 2.53992 2.54802 2.55649 2.57996 2.58545 2.60463 2.61050 2.62577 2.63155 2.63626 2.64817 2.65877 2.67332 2.68151 2.69370 2.70672 2.71983 2.73424 2.74580 2.75887 2.77179 2.78017 2.79661 2.80181 2.80902 2.81158 2.81582 2.82409 2.82878 2.83627 2.84104 2.84868 2.85737 2.85868 2.86151 2.87214 2.87669 2.88589 2.89136 2.89860 2.90501 2.90916 2.91437 2.92554 2.93813 2.93868 2.94625 2.95714 2.96046 2.97392 2.98397 2.99613 2.99688 3.00734 3.00979 3.03189 3.03568 3.04696 3.05990 3.06787 3.07103 3.08121 3.09816 3.10063 3.11515 3.12121 3.13930 3.14579 3.15402 3.15787 3.16822 3.17503 3.18405 3.19198 3.19814 3.21180 3.21799 3.23381 3.24338 3.24673 3.25017 3.26160 3.27225 3.28000 3.28423 3.28764 3.29662 3.30049 3.30807 3.31587 3.32788 3.33260 3.33690 3.35189 3.35924 3.36330 3.37254 3.37445 3.38963 3.39855 3.40148 3.40840 3.42093 3.42890 3.44791 3.45592 3.45874 3.46627 3.48563 3.49174 3.50123 3.51126 3.51320 3.52217 3.54351 3.55912 3.56551 3.56672 3.56963 3.58085 3.59343 3.60071 3.61418 3.61675 3.62978 3.63652 3.65174 3.65617 3.66978 3.67261 3.69259 3.69785 3.70421 3.70744 3.72790 3.73650 3.74130 3.75129 3.75367 3.78266 3.78937 3.79557 3.79961 3.80611 3.81024 3.82925 3.84597 3.86350 3.87682 3.89395 3.90673 3.91059 3.93752 3.95482 3.95897 3.98277 4.01811 4.02360 4.04694 4.05138 4.08752 4.10205 4.12250 4.12888 4.13635 4.14796 4.15666 4.16329 4.17122 4.18050 4.18571 4.19738 4.20057 4.21729 4.22392 4.23284 4.24070 4.25397 4.26444 4.26848 4.27860 4.28850 4.30152 4.31844 4.32832 4.33190 4.33508 4.33918 4.35601 4.36125 4.37101 4.37423 4.38007 4.39587 4.40622 4.41627 4.43191 4.43547 4.44330 4.44972 4.45971 4.46696 4.47879 4.48393 4.50313 4.51403 4.53433 4.54329 4.55797 4.56439 4.57619 4.58373 4.59914 4.60074 4.63468 4.64801 4.66957 4.68385 4.69625 4.70774 4.71777 4.72668 4.75820 4.76318 4.79606 4.81401 4.82417 4.84454 4.87799 4.90935 4.91672 4.92378 4.94169 4.95223 4.97567 4.98822 4.99301 5.03408 5.05831 5.06923 5.15570 5.17730 5.19544 5.21387 5.23713 5.24128 5.26851 5.28931 5.29746 5.29927 5.30243 5.33592 5.37398 5.38894 5.43155 5.43955 5.45718 5.49265 5.50546 5.53218 5.54854 5.62664 5.64289 5.67774 5.68574 5.78852 5.79364 5.82639 5.84530 5.86068 5.87961 5.89880 5.91549 5.93198 5.95660 5.96851 5.97377 5.98937 6.00118 6.02931 6.06394 6.19059 6.21537 6.30081 6.47279 6.59778 6.60880 7.03603 7.09116 7.09613 7.10815 7.11470 7.12078 7.12775 7.14865 7.16779 7.17220 7.19379 7.20111 7.20984 7.21901 7.25536 7.26943 7.28634 7.29088 7.30283 7.30708 7.31305 7.33492 7.35748 7.36473 7.38572 7.40624 7.41606 7.42754 7.43298 7.43627 7.44751 7.45064 7.45291 7.46322 7.46913 7.48134 7.49466 7.51029 7.54201 7.55455 7.60657 7.61867 7.63159 7.63677 7.64208 7.64549 7.67235 7.68940 7.74920 7.78793 7.84580 7.84621 7.86166 7.86396 7.86976 7.87758 7.89633 7.89894 7.90938 7.94835 7.96044 7.97117 7.99141 7.99493 8.01933 8.02976 8.08360 8.09988 8.11775 8.19957 8.26702 8.27581 8.28601 8.29368 8.35289 8.37002 8.40572 8.42406 8.45267 8.47705 8.50466 8.51062 8.65676 8.93037 8.95663 9.36208 9.38326 10.02741 10.11645 10.37133 10.39483 10.49052 10.52157 10.66535 10.69844 11.00822 11.11599 11.26002 11.66270 14.50366 14.55355 14.56602 14.87847 15.12790 24.01992 24.03397 24.46249 24.55725 24.92473 24.96010 24.96599 24.96968 25.08401 25.20021 25.34316 25.37201 25.40004 25.40790 25.56100 25.78156 25.79564 26.04077 26.27992 27.09622 27.22458 28.13239 28.47426 36.26803 36.34701 50.30325 216.03884 216.14713 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 Cl Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.750208 -0.381177 -0.864593 -0.989814 -0.973018 0.930311 1.047315 0.499253 0.386574 -0.432185 -0.486703 0.985880 -0.274133 0.158438 0.252904 -0.588369 -1.036062 -0.708857 -0.444990 1.047812 -0.263130 0.617528 0.172269 0.181890 0.203107 0.310711 0.221285 0.190453 0.166859 0.167857 0.161452 0.157390 0.162148 0.171804 -0.00000 -1.5966 -4.2370 -1.9626 4.9349 -152.9026 -145.5286 -137.6170 12.0458 12.8044 6.4981 -7.5532 -0.1792 7.7324 12.0458 12.8044 6.4981 -38.8392 -82.8157 10.1670 -6.6300 -38.6803 -19.1591 12.4859 -22.9513 -4.3612 6.2656 -5907.7559 -3591.3842 -1064.5046 144.7744 178.2750 116.3029 65.8806 20.2264 3.1293 -1532.3882 -1026.1677 -838.8069 21.0081 99.3256 44.9467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 PAULAPLA 2021-11-18T00:00:00.000 0 Single Point fenarimol CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.5355375 RMSD=4.264e-09 Dipole=0.6303224,1.6870624,-0.7253162 Quadrupole=-5.234183,0.2564164,4.9777666,9.1901569,-9.6618383,-4.7479542 PG=C01 [X(C17H12Cl2N2O1)] 0 -0.0466611017 2.7903813623 1.4379917041 0 -5.1488164079 -0.3290052813 -0.86280551 0 0.8974178445 -0.1045497516 2.094196655 0 1.4395976525 -3.5349158186 -1.0103901468 0 3.0923045773 -3.1524014606 0.665519862 0 0.7404013446 -0.179635012 0.662165822 0 -0.7485820043 -0.1727773924 0.27739583 0 1.4966754203 0.9872033063 -0.0128159888 0 1.3663220075 -1.5293269209 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3.9296742369 -1.7593449151 0 2.9878205981 -4.8182555484 -0.549221528