Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization fenarimol CONF3 water EM64L-G16RevC.01 18-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:.1234,.834,-2.0869;-5.2221,.1877,.415;1.0528,-.3255,2.2141;2.8229,-2.5461,-1.347;1.722,-3.7936,.3291;.7956,-.1862,.8303;-.7247,-.1221,.6434;1.4516,1.091,.2919;1.4216,-1.4288,.2214;-1.3881,1.0115,1.1082;-1.4813,-1.153,.1028;1.186,1.6294,-.969;2.3693,1.7723,1.0882;2.2815,-1.4322,-.8637;1.1896,-2.6743,.7976;-2.7671,1.1171,1.0432;-2.8636,-1.0649,.0292;1.7848,2.8019,-1.4051;2.9772,2.9441,.665;-3.497,.0704,.5031;2.68,3.4661,-.5827;2.5084,-3.6709,-.7302;-.834,1.8483,1.5176;-1.0131,-2.0401,-.2997;2.6191,1.3813,2.0638;.5607,.3479,2.7007;2.5713,-.5182,-1.3648;.5515,-2.7778,1.667;-3.2608,2.0074,1.4072;-3.4326,-1.8777,-.4005;1.5532,3.1915,-2.3868;3.6818,3.4448,1.3149;3.1427,4.382,-.924;2.9453,-4.5817,-1.1202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860951/Gau-18916.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860951/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF3/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 CONF3 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 1.7355 1.7314 1.4144 0.9656 1.3294 1.3208 1.3251 1.325 1.533 1.5335 1.5188 1.3933 1.3883 1.3965 1.393 1.3845 1.3918 1.3845 1.0839 1.387 1.0808 1.3869 1.3863 1.0803 1.0819 1.0834 1.3856 1.0812 1.3838 1.0812 1.3852 1.0813 1.3848 1.0814 1.0814 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 109.3689 116.5433 116.29 107.6796 110.3513 103.6907 110.2813 113.2102 111.3658 117.7455 123.8416 118.3274 123.8317 119.24 116.9283 124.907 119.8291 115.2032 121.3741 120.7123 117.905 121.1104 121.2181 117.651 121.4241 116.6987 121.8525 121.8546 119.443 118.7024 122.676 115.4927 121.8226 122.8573 116.0827 121.0599 119.0355 120.119 120.8453 119.3447 119.8612 120.7933 119.8473 119.8399 120.3125 119.9724 119.5791 120.4485 119.5717 119.6209 120.807 119.5313 119.6866 120.7811 126.4029 116.8792 116.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -50.3317 70.0838 -170.5559 -0.5205 178.4242 -0.899 179.9223 0.3898 -179.6826 0.9607 -179.8593 69.0864 -107.4863 -51.3732 132.0541 -176.8988 6.5285 -168.179 11.8111 -49.3371 130.6531 77.2274 -102.7824 -130.5665 46.4589 113.0383 -69.9363 -11.9033 165.122 -176.5056 4.5795 0.2607 -178.6542 176.3087 -5.3782 -0.2454 178.0677 -3.0971 178.7728 176.9125 -1.2176 -178.8809 1.1652 1.1099 -178.844 178.8126 -0.0663 1.6645 -177.2144 -178.9034 1.1725 -1.5993 178.4766 -0.0247 -179.8168 178.9197 -0.8724 -0.0045 179.683 -178.3759 1.3115 -177.8147 1.9769 0.3993 -179.8092 -0.1851 179.7754 179.7691 -0.2704 179.9995 -0.2347 -0.21 179.5558 -179.9847 0.2496 0.3308 -179.4349 0.5755 -179.7829 -179.215 0.4266 -0.6812 179.6812 179.3586 -0.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2020.6125910580 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= 1.53D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.41D-07 NBFU= 567 Berny optimization. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00799 0.01246 0.01310 0.01546 0.01753 0.01773 0.02143 0.02221 0.02236 0.02244 0.02256 0.02264 0.02271 0.02273 0.02280 0.02282 0.02284 0.02286 0.02289 0.02294 0.02306 0.02315 0.02407 0.02551 0.02563 0.02705 0.02746 0.04493 0.06733 0.09185 0.11500 0.15643 0.15902 0.15967 0.16000 0.16000 0.16000 0.16003 0.16017 0.16032 0.16115 0.16388 0.16799 0.20133 0.20473 0.21817 0.22007 0.22263 0.22622 0.23191 0.23344 0.23544 0.24149 0.24591 0.25000 0.25796 0.27492 0.27691 0.29971 0.31978 0.32379 0.33228 0.34533 0.35554 0.35613 0.35682 0.35816 0.35824 0.35838 0.35845 0.35864 0.35880 0.36085 0.37043 0.40002 0.41602 0.43329 0.43794 0.44505 0.44818 0.45810 0.46984 0.47413 0.47604 0.47810 0.47993 0.48042 0.48316 0.48413 0.54205 0.54465 0.56046 0.59719 0.60628 0.61365 -1.77288649e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.34728 3.33838 2.73035 1.82764 2.53570 2.51798 2.52615 2.52621 2.92003 2.92308 2.89117 2.64635 2.63643 2.65243 2.64464 2.62687 2.63998 2.62834 2.04991 2.63435 2.04330 2.63075 2.63125 2.04296 2.04470 2.04692 2.62847 2.04561 2.62428 2.04548 2.62972 2.04576 2.62950 2.04768 2.04765 2.04872 1.90562 2.03078 2.02542 1.87660 1.92287 1.79565 1.92157 1.98976 1.95162 2.05324 2.16156 2.06809 2.16378 2.08340 2.03596 2.17584 2.08897 2.01694 2.11809 2.09680 2.06827 2.11215 2.11381 2.05683 2.12334 2.02764 2.13195 2.12859 2.07275 2.08184 2.13999 2.02169 2.12141 2.14489 2.03683 2.10146 2.07174 2.10372 2.10770 2.07812 2.09950 2.10552 2.08945 2.08860 2.10514 2.09441 2.08724 2.10153 2.08211 2.08293 2.11813 2.08587 2.08820 2.10910 2.20771 2.03873 2.03670 -0.89498 1.19927 -3.00077 -0.00914 3.11750 -0.01968 3.13205 0.00811 -3.13076 0.02013 -3.13159 1.20552 -1.90949 -0.88955 2.27862 -3.09912 0.06906 -2.98924 0.14130 -0.92239 2.20814 1.30841 -1.84424 -2.21008 0.87124 2.04678 -1.15508 -0.14702 2.93430 -3.10405 0.04491 0.01242 -3.12180 3.10545 -0.06712 -0.00935 3.10127 -0.05165 3.11506 3.10073 -0.01575 -3.11665 0.02267 0.01468 -3.12918 3.11676 -0.00903 0.03321 -3.09259 -3.11941 0.01937 -0.03276 3.10601 -0.00828 3.14124 3.12606 -0.00760 0.00231 3.13427 -3.10929 0.02267 -3.11306 0.02466 0.00471 -3.14075 -0.00263 3.13771 3.14124 -0.00160 -3.13452 0.00092 -0.00088 3.13456 3.13746 0.00202 0.00554 -3.12990 0.00806 -3.13889 -3.12963 0.00661 -0.00909 3.13793 3.13377 -0.00240 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 -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 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0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00009 -0.00001 -0.00003 -0.00007 -0.00004 0.00009 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00006 -0.00006 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00033 -0.00035 -0.00033 -0.00002 -0.00004 0.00006 0.00006 -0.00005 -0.00008 -0.00003 -0.00003 0.00011 0.00017 0.00017 0.00023 0.00017 0.00023 0.00034 0.00040 0.00026 0.00032 0.00026 0.00032 -0.00052 -0.00036 -0.00049 -0.00032 -0.00052 -0.00035 0.00007 0.00005 0.00002 -0.00001 -0.00008 -0.00011 -0.00002 -0.00005 0.00005 0.00007 -0.00000 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00011 0.00013 -0.00005 -0.00003 -0.00006 -0.00004 0.00009 0.00012 0.00000 -0.00001 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-0.00009 0.00003 0.00002 0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 3.34728 3.33838 2.73039 1.82764 2.53569 2.51800 2.52618 2.52620 2.92004 2.92308 2.89115 2.64635 2.63643 2.65246 2.64461 2.62687 2.63997 2.62835 2.04991 2.63435 2.04330 2.63073 2.63127 2.04296 2.04470 2.04692 2.62846 2.04561 2.62428 2.04548 2.62974 2.04576 2.62949 2.04767 2.04765 2.04872 1.90557 2.03078 2.02541 1.87657 1.92285 1.79567 1.92166 1.98974 1.95158 2.05326 2.16152 2.06810 2.16377 2.08340 2.03597 2.17583 2.08898 2.01694 2.11809 2.09679 2.06829 2.11214 2.11381 2.05685 2.12335 2.02764 2.13194 2.12859 2.07275 2.08184 2.13999 2.02168 2.12142 2.14489 2.03681 2.10147 2.07173 2.10374 2.10769 2.07813 2.09952 2.10550 2.08945 2.08861 2.10512 2.09441 2.08723 2.10155 2.08211 2.08293 2.11813 2.08588 2.08818 2.10911 2.20771 2.03872 2.03671 -0.89551 1.19882 -3.00126 -0.00916 3.11746 -0.01967 3.13207 0.00807 -3.13079 0.02016 -3.13157 1.20567 -1.90922 -0.88942 2.27888 -3.09899 0.06931 -2.98897 0.14163 -0.92212 2.20848 1.30869 -1.84389 -2.21055 0.87089 2.04636 -1.15539 -0.14753 2.93391 -3.10399 0.04497 0.01236 -3.12186 3.10538 -0.06719 -0.00930 3.10132 -0.05155 3.11511 3.10076 -0.01576 -3.11673 0.02259 0.01466 -3.12921 3.11688 -0.00889 0.03321 -3.09256 -3.11949 0.01927 -0.03273 3.10603 -0.00826 3.14128 3.12608 -0.00756 0.00230 3.13425 -3.10930 0.02264 -3.11307 0.02464 0.00474 -3.14073 -0.00260 3.13771 3.14128 -0.00159 -3.13451 0.00094 -0.00088 3.13456 3.13744 0.00200 0.00552 -3.12992 0.00804 -3.13891 -3.12963 0.00660 -0.00910 3.13792 3.13378 -0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001223 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.796861e-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 1.7713 1.7666 1.4448 0.9671 1.3418 1.3325 1.3368 1.3368 1.5452 1.5468 1.5299 1.4004 1.3951 1.4036 1.3995 1.3901 1.397 1.3909 1.0848 1.394 1.0813 1.3921 1.3924 1.0811 1.082 1.0832 1.3909 1.0825 1.3887 1.0824 1.3916 1.0826 1.3915 1.0836 1.0836 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 109.184 116.355 116.0478 107.5213 110.1723 102.8831 110.0977 114.0048 111.8198 117.6419 123.8485 118.4926 123.9754 119.3699 116.6518 124.6662 119.6892 115.5621 121.3575 120.1378 118.5033 121.0173 121.1123 117.8476 121.6586 116.175 122.1519 121.9594 118.7599 119.2806 122.6122 115.8345 121.5476 122.8932 116.7019 120.4048 118.7018 120.5345 120.7621 119.0677 120.2924 120.6376 119.7164 119.6677 120.6155 120.001 119.5901 120.4089 119.296 119.3433 121.3597 119.5117 119.6452 120.8423 126.4925 116.8109 116.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -51.2786 68.713 -171.9312 -0.5235 178.6196 -1.1274 179.4535 0.465 -179.3792 1.1535 -179.4267 69.0713 -109.4055 -50.9676 130.5555 -177.5665 3.9566 -171.2707 8.0957 -52.8491 126.5173 74.9663 -105.6673 -126.6284 49.9181 117.2721 -66.1814 -8.4237 168.1228 -177.8491 2.5731 0.7116 -178.8662 177.9291 -3.8456 -0.5356 177.6896 -2.9593 178.4799 177.6585 -0.9023 -178.5711 1.2989 0.841 -179.289 178.5774 -0.5176 1.9029 -177.1921 -178.7289 1.1096 -1.8772 177.9613 -0.4747 179.98 179.1099 -0.4354 0.1325 179.5802 -178.1491 1.2987 -178.3654 1.413 0.2697 -179.9519 -0.1506 179.7774 179.98 -0.092 -179.5948 0.053 -0.0506 179.5972 179.7631 0.1155 0.3173 -179.3303 0.4619 -179.8452 -179.3144 0.3785 -0.521 179.7899 179.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439986723 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:.1234,.834,-2.0869;-5.2221,.1877,.415;1.0527,-.3255,2.2141;2.8229,-2.546,-1.347;1.722,-3.7936,.3291;.7956,-.1862,.8303;-.7247,-.1221,.6434;1.4516,1.091,.2919;1.4216,-1.4288,.2214;-1.3881,1.0115,1.1082;-1.4813,-1.153,.1028;1.186,1.6294,-.969;2.3693,1.7723,1.0882;2.2815,-1.4322,-.8637;1.1895,-2.6743,.7976;-2.7671,1.1171,1.0432;-2.8636,-1.0649,.0292;1.7848,2.8019,-1.4051;2.9772,2.9441,.665;-3.497,.0704,.5031;2.68,3.4661,-.5827;2.5084,-3.6709,-.7302;-.834,1.8483,1.5176;-1.0131,-2.0401,-.2997;2.6191,1.3813,2.0638;.5607,.3479,2.7007;2.5714,-.5182,-1.3648;.5515,-2.7778,1.667;-3.2608,2.0074,1.4072;-3.4326,-1.8777,-.4005;1.5532,3.1915,-2.3868;3.6818,3.4448,1.3149;3.1426,4.382,-.924;2.9453,-4.5817,-1.1202; 0.000000 5.937299 0.000000 4.550498 6.547825 0.000000 4.388550 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1.391474 7.121651 0.000000 5.257739 8.819866 4.709925 1.332457 1.336814 4.211340 5.042858 5.027587 2.682656 6.416480 4.851969 5.489762 5.830405 2.272312 2.267931 7.408305 6.091581 6.588260 6.875215 7.250411 7.215936 0.000000 4.019360 4.864595 2.958544 6.440790 6.322822 2.697025 2.159451 2.709779 4.201098 1.084766 3.390988 3.288547 3.171532 5.148911 5.005941 2.133351 3.866394 4.107876 4.012936 3.370665 4.418028 6.867079 0.000000 3.569038 4.856186 3.726144 4.099587 3.334323 2.838098 2.162062 4.041232 2.597536 3.394559 1.081268 4.336887 5.306721 3.476247 2.540274 3.870542 2.126194 5.710134 6.482136 3.366237 6.654998 3.969632 4.303269 0.000000 4.915118 8.070804 2.312203 5.280978 5.645756 2.708143 3.902448 2.140840 3.625842 4.059548 5.199422 3.368706 1.081087 4.118340 4.574892 5.411758 6.320101 3.854256 2.140087 6.390920 3.385570 5.878948 3.410879 5.542445 0.000000 4.933217 6.316670 0.967144 5.479463 4.949008 1.985268 2.507000 2.692851 3.190963 2.634737 3.687170 3.985338 2.785890 4.342106 3.661515 3.844358 4.636554 4.981687 4.076733 4.682159 5.018932 5.658119 2.358924 4.199423 2.309514 0.000000 2.935358 8.156875 3.873972 2.058308 3.806711 2.846364 3.949337 2.569747 2.162624 4.980179 4.444195 2.603168 3.373582 1.082007 3.362792 6.167323 5.738864 3.439718 4.055957 6.470388 4.090022 3.237619 5.092083 4.121030 3.923987 4.600582 0.000000 5.201086 6.606736 2.601672 3.802008 2.064359 2.731775 3.076380 4.224889 2.157929 4.263740 2.986455 5.175643 4.999202 3.356194 1.083185 5.125627 4.115769 6.506416 6.364657 5.045826 7.018351 3.242500 4.798857 2.571107 4.743293 3.332332 4.289509 0.000000 5.161472 2.874596 5.010121 8.171628 7.759813 4.674154 3.414065 4.946176 5.972933 2.153166 3.872492 5.126537 5.598775 6.983771 6.506111 1.082490 3.404692 5.884145 6.302693 2.155615 6.430297 8.439918 2.458585 4.952927 5.860927 4.409485 7.021160 6.100495 0.000000 4.816489 2.871274 5.485890 6.479382 5.588885 4.746233 3.407050 5.774704 4.966528 3.864170 2.153425 5.848219 7.021752 5.851153 4.859038 3.404121 1.082421 7.090534 8.092536 2.152252 8.124185 6.301890 4.948720 2.445299 7.298309 5.601770 6.343688 4.548107 4.298759 0.000000 2.786130 7.976466 5.863892 5.987175 7.517515 4.749756 5.084201 3.418755 5.325100 5.131487 5.876613 2.145206 3.855656 4.940265 6.698871 5.958778 6.614260 1.082569 3.390994 6.638164 2.154743 7.143595 4.865984 6.190103 4.936713 5.965954 4.008922 7.286353 6.326325 7.389810 0.000000 5.619434 9.485558 4.704685 6.701886 7.690796 4.689854 5.706236 3.413902 5.552348 5.578093 7.027181 3.850634 2.145454 5.581379 6.728257 6.796613 8.038899 3.390624 1.083584 7.922994 2.153307 7.615892 4.722550 7.427769 2.456209 4.579512 4.935491 7.063011 7.008992 9.045232 4.294282 0.000000 4.837260 9.449384 6.074544 7.011933 8.476707 5.458351 6.166735 3.912522 6.219145 6.011835 7.301932 3.387915 3.398503 5.923964 7.587733 7.026991 8.166223 2.145306 2.157850 8.030551 1.083572 8.160300 5.329211 7.694114 4.286624 6.026600 4.984951 8.095672 7.210609 9.092405 2.478909 2.495476 0.000000 6.157057 9.688032 5.751167 2.062505 2.065078 5.295364 6.088532 6.079211 3.766732 7.472572 5.792097 6.477943 6.847407 3.248253 3.243331 8.421903 6.960867 7.519879 7.841265 8.180601 8.150168 1.084136 7.946765 4.839717 6.881947 6.704755 4.112114 4.119302 9.466824 7.054679 8.014927 8.552088 9.054028 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:-.3545,-.8548,-2.1234;5.3416,.0222,-.2604;-.7575,.3818,2.3206;-3.1115,2.3824,-1.0389;-1.7768,3.766,.3701;-.6432,.1953,.8924;.8619,.1925,.5426;-1.288,-1.1479,.4766;-1.4109,1.393,.3295;1.6276,-.897,.9758;1.5009,1.2221,-.1488;-1.1868,-1.7018,-.8091;-2.0114,-1.8837,1.422;-2.447,1.3052,-.5931;-1.1288,2.6782,.7987;2.9974,-.9575,.7422;2.8721,1.1785,-.3961;-1.7569,-2.9296,-1.1338;-2.5891,-3.1127,1.1143;3.6045,.088,.0543;-2.4581,-3.6421,-.1658;-2.7333,3.5588,-.5405;1.155,-1.7209,1.4996;.9446,2.0652,-.5347;-2.1207,-1.4831,2.4201;-.1927,-.2611,2.7713;-2.7763,.3522,-.9857;-.3586,2.8328,1.5445;3.5765,-1.806,1.0833;3.3547,1.9806,-.9396;-1.6534,-3.3195,-2.1384;-3.1383,-3.6517,1.8773;-2.8992,-4.5989,-.4191;-3.2591,4.435,-.9026; 0.3128720 0.1957030 0.1495515 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= 589 589 589 589 589 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= 1.01D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.22D-07 NBFU= 568 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= 589 588 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 -1.09457786e-01 -2.12138096e+00 9.09297851e-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 -0.008922946 -0.005425238 -0.012012071 -0.015287216 0.001073242 -0.000877921 0.003395971 -0.002442685 0.016675121 0.007671678 -0.000156223 -0.009854597 -0.001850240 -0.011172781 0.004794424 -0.002131374 0.000692996 -0.011059192 -0.001331219 -0.000883516 0.002529845 0.001190564 0.000702305 0.001381299 0.000907543 -0.001145636 0.000301567 0.001095570 0.005052960 0.001223149 0.001712504 -0.004972509 -0.001773544 0.004632084 0.003562023 0.003721054 0.002250693 -0.000388593 0.004335864 -0.000283778 0.010506603 -0.001142106 -0.006392618 0.003303657 0.006966747 -0.001474730 0.004351002 0.002199978 -0.001710783 -0.004493655 -0.002159142 -0.000246395 0.003139441 -0.004030457 0.003012643 0.001862070 0.003059171 0.007548564 -0.000452723 0.000263652 0.001789413 0.004140737 -0.001886920 0.004742208 -0.009834423 -0.003788671 0.001414571 -0.000264932 0.000425091 0.000455195 -0.000183533 -0.000061602 -0.000964117 -0.001132586 0.000523036 0.000045421 0.000711420 0.001274869 -0.000486063 0.000754383 0.000517704 -0.000236790 0.001901919 0.000114133 -0.001006030 0.000709806 0.000207615 -0.001140882 -0.000432199 -0.000367100 -0.000503396 -0.000055748 -0.001068516 0.001059175 0.000790600 0.000897272 0.000679912 0.001343074 -0.000607133 0.000364867 -0.001161258 -0.000722621 0.016675121 0.004335637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.46714524654 -1760.46714736337 -0.000002116830 -1760.46714735571 0.000000007655 -1760.46714739677 -0.000000041060 -1760.46714739736 -0.000000000583 -1760.46714739788 -0.000000000522 -1760.46714739785 0.000000000026 -1760.46714739785 0.000000000002 -1760.46714739779 0.000000000059 -1760.46714740 9 1.754669311817e+03 -8.148140940909e+03 2.629297149577e+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) PT91154.700S 2021-11-18T02:36:34.000 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 0.085064 0.362583 -0.219057 -0.186541 -0.114273 0.227250 1.020896 0.063274 0.538553 -0.772196 -0.714719 -0.795567 -0.185001 -0.439470 -0.153303 -0.686341 -0.558398 0.315205 -0.618239 0.754318 -0.251884 0.058906 0.182335 0.194974 0.164016 0.270655 0.204664 0.196746 0.183471 0.179792 0.178019 0.167962 0.171744 0.174563 -0.00000 -101.56006 -101.55892 -19.14183 -14.33126 -14.33077 -10.27491 -10.24722 -10.24703 -10.24371 -10.23122 -10.23114 -10.20765 -10.20665 -10.19983 -10.19074 -10.19000 -10.18941 -10.18852 -10.18790 -10.18518 -10.18508 -10.18215 -9.47464 -9.47408 -7.23905 -7.23848 -7.22960 -7.22922 -7.22901 -7.22851 -1.04799 -0.99988 -0.90486 -0.90203 -0.89828 -0.85204 -0.84450 -0.82465 -0.77993 -0.76541 -0.75414 -0.74160 -0.70067 -0.67273 -0.64996 -0.62738 -0.61749 -0.61133 -0.59160 -0.55111 -0.54330 -0.53973 -0.51851 -0.49684 -0.48930 -0.47849 -0.47058 -0.45797 -0.45249 -0.44427 -0.43871 -0.43398 -0.43117 -0.42891 -0.42261 -0.41197 -0.39709 -0.39663 -0.37467 -0.37296 -0.36459 -0.36118 -0.34788 -0.34395 -0.32878 -0.32353 -0.32124 -0.31825 -0.30870 -0.29001 -0.27306 -0.27034 -0.26900 -0.25730 -0.25197 -0.05737 -0.04675 -0.03533 -0.03082 -0.02951 -0.02232 0.00012 0.00301 0.00723 0.01571 0.01850 0.02418 0.03241 0.03533 0.03937 0.04335 0.04643 0.04997 0.05437 0.05724 0.06271 0.06589 0.06948 0.07419 0.07606 0.08739 0.09108 0.09425 0.09742 0.10092 0.10169 0.10268 0.10849 0.11135 0.11578 0.11796 0.12009 0.12476 0.12635 0.12942 0.13842 0.13911 0.14231 0.14672 0.14823 0.15107 0.15490 0.15790 0.16169 0.16356 0.17114 0.17261 0.17529 0.17747 0.17887 0.18075 0.18640 0.18732 0.19399 0.19569 0.19740 0.19988 0.20294 0.20573 0.20714 0.20992 0.21269 0.21459 0.21651 0.22180 0.22310 0.22681 0.22724 0.23033 0.23273 0.23484 0.23777 0.24023 0.24078 0.24414 0.24957 0.25158 0.25793 0.26025 0.26261 0.26382 0.26648 0.26820 0.27156 0.27378 0.27618 0.27972 0.28401 0.28843 0.29293 0.29700 0.30575 0.30798 0.31113 0.31549 0.31882 0.32157 0.32247 0.32463 0.32953 0.33378 0.34004 0.34476 0.34904 0.35115 0.35647 0.36597 0.36819 0.37133 0.38249 0.39273 0.39848 0.40416 0.40776 0.41409 0.42794 0.43795 0.44690 0.45943 0.46191 0.46688 0.47153 0.50002 0.50433 0.50686 0.51538 0.51888 0.52526 0.52934 0.53081 0.54207 0.54487 0.54727 0.56450 0.56910 0.57375 0.57829 0.58140 0.58931 0.58953 0.59367 0.60669 0.61261 0.62028 0.62145 0.62349 0.63382 0.63493 0.64634 0.64803 0.65221 0.66097 0.66469 0.67191 0.67484 0.67963 0.68296 0.68638 0.69366 0.69921 0.70458 0.71046 0.71363 0.72251 0.72677 0.72732 0.73569 0.73841 0.74707 0.75152 0.75793 0.76361 0.77292 0.77492 0.78494 0.79422 0.80132 0.80978 0.82499 0.83489 0.83677 0.84543 0.84868 0.85056 0.85632 0.86390 0.86686 0.86890 0.87168 0.87508 0.88365 0.89450 0.89568 0.90130 0.90350 0.90932 0.92152 0.92512 0.93174 0.93712 0.94044 0.94425 0.95113 0.96467 0.97004 0.97407 0.98471 0.98985 0.99592 1.00580 1.01329 1.02272 1.02844 1.03146 1.04032 1.05373 1.06047 1.06611 1.07538 1.08916 1.09089 1.09880 1.10790 1.11145 1.13022 1.14204 1.14989 1.16353 1.16709 1.17174 1.17883 1.19453 1.19666 1.22857 1.23484 1.24491 1.26923 1.28253 1.28989 1.29837 1.31154 1.31769 1.33795 1.34238 1.35684 1.36795 1.39457 1.40171 1.41420 1.41664 1.43161 1.44751 1.46718 1.49250 1.50851 1.52510 1.52673 1.53255 1.53544 1.54970 1.55510 1.56550 1.56987 1.57566 1.58085 1.58983 1.60154 1.60626 1.62061 1.63090 1.63948 1.64711 1.66141 1.67677 1.68693 1.69251 1.70415 1.71310 1.71911 1.72591 1.74487 1.75582 1.75973 1.76892 1.78449 1.78591 1.79540 1.81464 1.82054 1.82647 1.84216 1.86025 1.86115 1.88678 1.89025 1.89874 1.90697 1.91939 1.93356 1.94178 1.95156 1.95664 1.96557 1.96840 1.97817 1.98164 1.99050 1.99359 2.01072 2.01466 2.02919 2.03889 2.05018 2.06888 2.07284 2.08268 2.09256 2.11066 2.12152 2.13303 2.16046 2.17315 2.18037 2.21464 2.22578 2.22841 2.26808 2.26865 2.28021 2.29549 2.29801 2.32558 2.32865 2.33704 2.34025 2.35157 2.36146 2.38600 2.39811 2.41095 2.42462 2.43141 2.43315 2.45353 2.45980 2.48566 2.50270 2.53749 2.55170 2.56706 2.57799 2.61585 2.61858 2.62970 2.64569 2.66910 2.68804 2.69677 2.70232 2.72031 2.72677 2.74050 2.74711 2.74935 2.75348 2.76344 2.77067 2.77760 2.78534 2.79306 2.79901 2.81630 2.81963 2.82390 2.83076 2.83636 2.84643 2.85832 2.86649 2.87443 2.88710 2.89663 2.90287 2.91634 2.92169 2.93453 2.93898 2.94662 2.94781 2.96767 2.97623 3.00512 3.02370 3.03531 3.05332 3.08743 3.10845 3.11409 3.14750 3.16381 3.18944 3.21357 3.23909 3.25198 3.25238 3.33453 3.35602 3.39925 3.40886 3.41770 3.43262 3.43962 3.51060 3.51935 3.55495 3.58603 3.58946 3.61307 3.63369 3.66761 3.68402 3.70732 3.77336 3.78251 3.84586 3.86958 3.91456 3.93111 3.93977 4.00727 4.03692 4.07892 4.13000 4.15747 4.16642 4.17488 4.19001 4.34099 4.35876 4.44352 4.50662 4.83864 4.84590 4.95434 5.20162 5.27237 5.44012 5.66867 9.77513 9.91011 23.54555 23.58963 23.77599 23.81515 23.92716 23.93800 23.94673 23.96900 23.98426 24.00343 24.05159 24.05372 24.08263 24.09862 24.10251 24.17705 24.18302 25.83216 26.06026 26.12085 26.44920 26.58691 26.84450 35.62090 35.65037 49.97704 215.76694 215.92668 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 0.110510 0.374056 -0.226120 -0.188381 -0.115908 0.247731 1.055631 -0.103565 0.560701 -0.880573 -0.680684 -0.596729 -0.126183 -0.393717 -0.222903 -0.709819 -0.513723 0.012055 -0.632165 0.725639 -0.056384 0.048645 0.185721 0.197385 0.168190 0.271662 0.209051 0.201626 0.186330 0.182841 0.184475 0.170948 0.174260 0.179396 -0.00000 -1.24248425e-01 -2.20337347e+00 9.36549941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3158 -5.6004 2.3805 6.0935 -157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806 -13.2550 8.6004 4.6546 14.4381 -0.7283 -8.4806 -27.0483 -88.4113 17.9700 -9.6531 -39.0357 17.7476 12.0643 -26.5452 -18.6982 -6.5528 -6052.2481 -3389.8572 -1119.9705 76.1531 -82.2791 179.0120 -71.5782 -27.3805 -24.1416 -1344.2510 -1148.1353 -721.5355 -33.8225 28.2972 58.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.4671474 6.399E-9 5.497E-6 -8.345409,5.5942447,2.7511643,12.2578088,2.0084922,4.660608 C01 [X(C17H12Cl2N2O1)] 0.3507899 2.2212355 0.8309497 -0.000002175 -0.000003787 -0.000003993 -0.000005648 0.000001770 -0.000007123 -0.000006447 -0.000003822 0.000015580 -0.000000984 -0.000000555 0.000007809 0.000008122 -0.000001098 -0.000002409 -0.000012302 0.000007156 -0.000020453 0.000004194 -0.000001749 -0.000004887 0.000003557 -0.000004574 0.000004082 0.000005094 -0.000001589 0.000006934 -0.000002497 0.000000077 -0.000003374 -0.000000900 0.000000816 0.000000331 0.000008810 0.000000249 0.000005673 -0.000002181 0.000000248 -0.000003752 -0.000003161 -0.000004424 0.000004962 -0.000003353 0.000013966 0.000004285 -0.000008055 0.000005354 -0.000002874 -0.000001630 -0.000000922 -0.000001557 -0.000003857 -0.000005559 -0.000008952 0.000001458 0.000000116 -0.000006342 0.000014264 0.000001004 -0.000001657 0.000003475 -0.000001040 0.000004739 -0.000008309 -0.000002480 0.000016471 -0.000000557 0.000001790 -0.000003263 0.000002920 -0.000000787 0.000003409 -0.000001475 0.000003276 0.000002643 0.000004455 0.000007153 -0.000003783 0.000005428 -0.000002819 0.000001770 -0.000000755 -0.000002611 0.000005179 -0.000001382 0.000001067 -0.000008133 -0.000001173 0.000002051 -0.000000919 0.000004325 -0.000002783 -0.000002202 -0.000001903 -0.000000124 -0.000001005 0.000001938 -0.000002933 -0.000005437 0.000000705 -0.000002440 0.000008246 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:.1833,.767,-2.1699;-5.2609,.2498,.4336;1.0953,-.3531,2.2295;2.8966,-2.5768,-1.3258;1.6892,-3.8444,.2918;.8071,-.2044,.8215;-.7286,-.1327,.6661;1.4573,1.0895,.2777;1.4367,-1.4576,.2102;-1.3783,1.0085,1.1526;-1.5006,-1.1477,.1002;1.2183,1.6085,-1.0044;2.3315,1.8145,1.0955;2.3483,-1.453,-.8392;1.1554,-2.7112,.7588;-2.7622,1.1342,1.093;-2.8885,-1.0391,.0279;1.8007,2.794,-1.4441;2.9237,3.0012,.6716;-3.503,.1019,.5272;2.6546,3.4976,-.6002;2.5292,-3.7159,-.7402;-.8026,1.8219,1.5812;-1.0404,-2.0304,-.3219;2.549,1.4393,2.0857;.6253,.3322,2.7242;2.6701,-.5311,-1.3055;.4812,-2.802,1.6017;-3.2506,2.0222,1.4733;-3.4756,-1.8307,-.4198;1.5876,3.158,-2.4412;3.5921,3.5335,1.338;3.1053,4.4215,-.9428;2.9608,-4.6294,-1.1335; Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization fenarimol CONF3 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:.1833,.767,-2.1699;-5.2609,.2498,.4336;1.0953,-.3531,2.2295;2.8966,-2.5768,-1.3258;1.6892,-3.8444,.2918;.8071,-.2044,.8215;-.7286,-.1327,.6661;1.4573,1.0895,.2777;1.4367,-1.4576,.2102;-1.3783,1.0085,1.1526;-1.5006,-1.1477,.1002;1.2183,1.6085,-1.0044;2.3315,1.8145,1.0955;2.3483,-1.453,-.8392;1.1554,-2.7112,.7588;-2.7622,1.1342,1.093;-2.8885,-1.0391,.0279;1.8007,2.794,-1.4441;2.9237,3.0012,.6716;-3.503,.1019,.5272;2.6546,3.4976,-.6002;2.5292,-3.7159,-.7402;-.8026,1.8219,1.5812;-1.0404,-2.0304,-.3219;2.549,1.4393,2.0857;.6253,.3322,2.7242;2.6701,-.5311,-1.3055;.4812,-2.802,1.6017;-3.2506,2.0222,1.4733;-3.4756,-1.8307,-.4198;1.5876,3.158,-2.4412;3.5921,3.5335,1.338;3.1053,4.4215,-.9428;2.9608,-4.6294,-1.1335; Optimization fenarimol CONF3 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/CONF3/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 1.7713 1.7666 1.4448 0.9671 1.3418 1.3325 1.3368 1.3368 1.5452 1.5468 1.5299 1.4004 1.3951 1.4036 1.3995 1.3901 1.397 1.3909 1.0848 1.394 1.0813 1.3921 1.3924 1.0811 1.082 1.0832 1.3909 1.0825 1.3887 1.0824 1.3916 1.0826 1.3915 1.0836 1.0836 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 109.184 116.355 116.0478 107.5213 110.1723 102.8831 110.0977 114.0048 111.8198 117.6419 123.8485 118.4926 123.9754 119.3699 116.6518 124.6662 119.6892 115.5621 121.3575 120.1378 118.5033 121.0173 121.1123 117.8476 121.6586 116.175 122.1519 121.9594 118.7599 119.2806 122.6122 115.8345 121.5476 122.8932 116.7019 120.4048 118.7018 120.5345 120.7621 119.0677 120.2924 120.6376 119.7164 119.6677 120.6155 120.001 119.5901 120.4089 119.296 119.3433 121.3597 119.5117 119.6452 120.8423 126.4925 116.8109 116.6942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -51.2786 68.713 -171.9312 -0.5235 178.6196 -1.1274 179.4535 0.465 -179.3792 1.1535 -179.4267 69.0713 -109.4055 -50.9676 130.5555 -177.5665 3.9566 -171.2707 8.0957 -52.8491 126.5173 74.9663 -105.6673 -126.6284 49.9181 117.2721 -66.1814 -8.4237 168.1228 -177.8491 2.5731 0.7116 -178.8662 177.9291 -3.8456 -0.5356 177.6896 -2.9593 178.4799 177.6585 -0.9023 -178.5711 1.2989 0.841 -179.289 178.5774 -0.5176 1.9029 -177.1921 -178.7289 1.1096 -1.8772 177.9613 -0.4747 179.98 179.1099 -0.4354 0.1325 179.5802 -178.1491 1.2987 -178.3654 1.413 0.2697 -179.9519 -0.1506 179.7774 179.98 -0.092 -179.5948 0.053 -0.0506 179.5972 179.7631 0.1155 0.3173 -179.3303 0.4619 -179.8452 -179.3144 0.3785 -0.521 179.7899 179.5516 -0.1375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00510 0.00911 0.01247 0.01333 0.01450 0.01509 0.01720 0.01755 0.01768 0.01852 0.02006 0.02145 0.02191 0.02225 0.02282 0.02476 0.02565 0.02577 0.02637 0.02718 0.02872 0.02879 0.02945 0.03049 0.03836 0.04111 0.05427 0.06031 0.06279 0.08960 0.09757 0.10838 0.11292 0.11639 0.11718 0.12071 0.12115 0.12346 0.12386 0.12852 0.13741 0.13898 0.14780 0.15172 0.17119 0.17695 0.18242 0.18439 0.18973 0.19269 0.19295 0.19944 0.20533 0.21080 0.22476 0.23721 0.24369 0.24601 0.24735 0.25500 0.26446 0.28257 0.28871 0.29817 0.32791 0.33804 0.35324 0.35761 0.35802 0.35892 0.35973 0.36093 0.36110 0.36126 0.36234 0.36458 0.37281 0.37969 0.39333 0.41476 0.42780 0.43338 0.43883 0.45098 0.45247 0.46243 0.46391 0.46956 0.49829 0.50186 0.50414 0.51264 0.51313 0.55547 0.56526 Angle between quadratic step and forces= 70.93 degrees. 1 2 0.00053347 0.00000012 0.00000008 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 3.34728 3.33838 2.73035 1.82764 2.53570 2.51798 2.52615 2.52621 2.92003 2.92308 2.89117 2.64635 2.63643 2.65243 2.64464 2.62687 2.63998 2.62834 2.04991 2.63435 2.04330 2.63075 2.63125 2.04296 2.04470 2.04692 2.62847 2.04561 2.62428 2.04548 2.62972 2.04576 2.62950 2.04768 2.04765 2.04872 1.90562 2.03078 2.02542 1.87660 1.92287 1.79565 1.92157 1.98976 1.95162 2.05324 2.16156 2.06809 2.16378 2.08340 2.03596 2.17584 2.08897 2.01694 2.11809 2.09680 2.06827 2.11215 2.11381 2.05683 2.12334 2.02764 2.13195 2.12859 2.07275 2.08184 2.13999 2.02169 2.12141 2.14489 2.03683 2.10146 2.07174 2.10372 2.10770 2.07812 2.09950 2.10552 2.08945 2.08860 2.10514 2.09441 2.08724 2.10153 2.08211 2.08293 2.11813 2.08587 2.08820 2.10910 2.20771 2.03873 2.03670 -0.89498 1.19927 -3.00077 -0.00914 3.11750 -0.01968 3.13205 0.00811 -3.13076 0.02013 -3.13159 1.20552 -1.90949 -0.88955 2.27862 -3.09912 0.06906 -2.98924 0.14130 -0.92239 2.20814 1.30841 -1.84424 -2.21008 0.87124 2.04678 -1.15508 -0.14702 2.93430 -3.10405 0.04491 0.01242 -3.12180 3.10545 -0.06712 -0.00935 3.10127 -0.05165 3.11506 3.10073 -0.01575 -3.11665 0.02267 0.01468 -3.12918 3.11676 -0.00903 0.03321 -3.09259 -3.11941 0.01937 -0.03276 3.10601 -0.00828 3.14124 3.12606 -0.00760 0.00231 3.13427 -3.10929 0.02267 -3.11306 0.02466 0.00471 -3.14075 -0.00263 3.13771 3.14124 -0.00160 -3.13452 0.00092 -0.00088 3.13456 3.13746 0.00202 0.00554 -3.12990 0.00806 -3.13889 -3.12963 0.00661 -0.00909 3.13793 3.13377 -0.00240 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00007 -0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00009 -0.00002 0.00003 0.00015 -0.00001 -0.00007 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00095 -0.00084 -0.00091 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00004 0.00025 0.00042 0.00024 0.00041 0.00023 0.00040 0.00041 0.00055 0.00038 0.00051 0.00042 0.00056 -0.00070 -0.00051 -0.00060 -0.00041 -0.00073 -0.00054 0.00007 0.00008 -0.00009 -0.00008 -0.00009 -0.00007 0.00008 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00012 -0.00012 0.00000 0.00000 0.00018 0.00022 -0.00000 0.00004 -0.00014 -0.00014 0.00003 0.00003 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00004 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00007 -0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00009 -0.00002 0.00003 0.00015 -0.00001 -0.00007 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00095 -0.00084 -0.00091 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00004 0.00025 0.00042 0.00024 0.00041 0.00023 0.00040 0.00041 0.00055 0.00038 0.00051 0.00042 0.00056 -0.00070 -0.00051 -0.00060 -0.00041 -0.00073 -0.00054 0.00007 0.00008 -0.00009 -0.00008 -0.00009 -0.00007 0.00008 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00012 -0.00012 0.00000 0.00000 0.00018 0.00022 -0.00000 0.00004 -0.00014 -0.00014 0.00003 0.00003 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00004 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 3.34731 3.33842 2.73042 1.82764 2.53568 2.51799 2.52618 2.52618 2.91998 2.92305 2.89116 2.64636 2.63643 2.65243 2.64464 2.62688 2.63997 2.62835 2.04991 2.63435 2.04330 2.63075 2.63125 2.04297 2.04470 2.04692 2.62846 2.04560 2.62427 2.04548 2.62973 2.04576 2.62949 2.04767 2.04765 2.04872 1.90554 2.03078 2.02543 1.87651 1.92285 1.79568 1.92171 1.98975 1.95155 2.05326 2.16152 2.06810 2.16378 2.08341 2.03595 2.17583 2.08899 2.01694 2.11809 2.09679 2.06829 2.11214 2.11379 2.05686 2.12335 2.02761 2.13197 2.12860 2.07277 2.08181 2.13999 2.02167 2.12143 2.14488 2.03679 2.10150 2.07171 2.10375 2.10769 2.07811 2.09953 2.10551 2.08943 2.08862 2.10513 2.09442 2.08722 2.10155 2.08210 2.08291 2.11816 2.08587 2.08819 2.10911 2.20771 2.03872 2.03671 -0.89593 1.19843 -3.00168 -0.00915 3.11746 -0.01968 3.13204 0.00807 -3.13080 0.02017 -3.13155 1.20578 -1.90906 -0.88931 2.27904 -3.09889 0.06945 -2.98883 0.14184 -0.92201 2.20866 1.30883 -1.84368 -2.21078 0.87073 2.04619 -1.15549 -0.14775 2.93376 -3.10398 0.04499 0.01233 -3.12189 3.10536 -0.06719 -0.00927 3.10137 -0.05155 3.11516 3.10069 -0.01578 -3.11678 0.02255 0.01468 -3.12918 3.11694 -0.00881 0.03321 -3.09255 -3.11955 0.01922 -0.03273 3.10604 -0.00825 3.14129 3.12609 -0.00756 0.00229 3.13424 -3.10933 0.02262 -3.11302 0.02468 0.00474 -3.14073 -0.00261 3.13770 3.14126 -0.00161 -3.13449 0.00095 -0.00087 3.13457 3.13742 0.00198 0.00551 -3.12993 0.00805 -3.13892 -3.12962 0.00659 -0.00911 3.13793 3.13378 -0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001789 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.413970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.7713 1.7666 1.4448 0.9671 1.3418 1.3325 1.3368 1.3368 1.5452 1.5468 1.5299 1.4004 1.3951 1.4036 1.3995 1.3901 1.397 1.3909 1.0848 1.394 1.0813 1.3921 1.3924 1.0811 1.082 1.0832 1.3909 1.0825 1.3887 1.0824 1.3916 1.0826 1.3915 1.0836 1.0836 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 109.184 116.355 116.0478 107.5213 110.1723 102.8831 110.0977 114.0048 111.8198 117.6419 123.8485 118.4926 123.9754 119.3699 116.6518 124.6662 119.6892 115.5621 121.3575 120.1378 118.5033 121.0173 121.1123 117.8476 121.6586 116.175 122.1519 121.9594 118.7599 119.2806 122.6122 115.8345 121.5476 122.8932 116.7019 120.4048 118.7018 120.5345 120.7621 119.0677 120.2924 120.6376 119.7164 119.6677 120.6155 120.001 119.5901 120.4089 119.296 119.3433 121.3597 119.5117 119.6452 120.8423 126.4925 116.8109 116.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -51.2786 68.713 -171.9312 -0.5235 178.6196 -1.1274 179.4535 0.465 -179.3792 1.1535 -179.4267 69.0713 -109.4055 -50.9676 130.5555 -177.5665 3.9566 -171.2707 8.0957 -52.8491 126.5173 74.9663 -105.6673 -126.6284 49.9181 117.2721 -66.1814 -8.4237 168.1228 -177.8491 2.5731 0.7116 -178.8662 177.9291 -3.8456 -0.5356 177.6896 -2.9593 178.4799 177.6585 -0.9023 -178.5711 1.2989 0.841 -179.289 178.5774 -0.5176 1.9029 -177.1921 -178.7289 1.1096 -1.8772 177.9613 -0.4747 179.98 179.1099 -0.4354 0.1325 179.5802 -178.1491 1.2987 -178.3654 1.413 0.2697 -179.9519 -0.1506 179.7774 179.98 -0.092 -179.5948 0.053 -0.0506 179.5972 179.7631 0.1155 0.3173 -179.3303 0.4619 -179.8452 -179.3144 0.3785 -0.521 179.7899 179.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2003.7460307903 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 -0.0437596867 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.056827 0.000000 4.630416 6.632488 0.000000 4.388148 8.810814 4.563978 0.000000 5.439883 8.067569 4.036893 2.383525 0.000000 3.206422 6.097275 1.444840 3.821756 3.782631 0.000000 3.111914 4.554296 2.412371 4.804585 4.445493 1.545212 0.000000 2.778030 6.772258 2.453904 4.252603 4.939324 1.546829 2.534364 0.000000 3.490662 6.915400 2.326804 2.396537 2.401468 1.529943 2.579127 2.548069 0.000000 3.679091 4.020786 3.022019 6.105098 5.805250 2.521236 1.400391 2.968646 3.859290 0.000000 3.413915 4.025365 3.450272 4.838578 4.181370 2.595311 1.395140 3.712918 2.955690 2.402407 0.000000 1.771304 6.774431 3.784266 4.520752 5.624541 2.605653 3.100418 1.403608 3.305125 3.428490 4.025995 0.000000 4.046482 7.780107 2.740880 5.046333 5.751612 2.544529 3.652414 1.399482 3.505827 3.796773 4.944686 2.385567 0.000000 3.374333 7.900581 3.492366 1.341833 2.726249 2.586968 3.671052 2.916389 1.390078 4.890170 3.973655 3.267536 3.797285 0.000000 4.649769 7.074059 2.779837 2.719456 1.336784 2.531725 3.194850 3.842934 1.397018 4.517895 3.151689 4.666124 4.688134 2.357934 0.000000 4.411041 2.731348 4.287680 7.186431 6.726288 3.821682 2.433660 4.297803 5.012746 1.390857 2.790012 4.524143 5.138912 6.045175 5.499714 0.000000 4.186753 2.730164 4.603140 6.137229 5.375388 3.870954 2.427786 4.845605 4.349282 2.781792 1.394040 4.994119 6.044118 5.324275 4.436655 2.423555 0.000000 2.692774 7.737189 4.888470 5.482796 6.862498 3.887250 4.406363 2.447011 4.576626 4.476246 5.368428 1.392134 2.773220 4.324649 5.964639 5.478285 6.232843 0.000000 4.535980 8.637942 4.125703 5.924964 6.966398 3.844284 4.812593 2.441357 4.722850 4.765461 6.092163 2.767141 1.392399 4.738514 5.980538 5.999397 7.107804 2.404253 0.000000 4.615760 1.766596 4.924356 7.180786 6.525830 4.330928 2.787705 5.063806 5.189677 2.393183 2.398532 5.187046 6.107120 6.206594 5.446804 1.390926 1.388708 6.265948 7.051900 0.000000 4.003384 8.618115 5.026549 6.122394 7.458697 4.374848 5.121421 2.828985 5.166631 5.052955 6.271756 2.407323 2.410917 4.965779 6.530242 6.147720 7.190474 1.391590 1.391474 7.121651 0.000000 5.257739 8.819866 4.709925 1.332457 1.336814 4.211340 5.042858 5.027587 2.682656 6.416480 4.851969 5.489762 5.830405 2.272312 2.267931 7.408305 6.091581 6.588260 6.875215 7.250411 7.215936 0.000000 4.019360 4.864595 2.958544 6.440790 6.322822 2.697025 2.159451 2.709779 4.201098 1.084766 3.390988 3.288547 3.171532 5.148911 5.005941 2.133351 3.866394 4.107876 4.012936 3.370665 4.418028 6.867079 0.000000 3.569038 4.856186 3.726144 4.099587 3.334323 2.838098 2.162062 4.041232 2.597536 3.394559 1.081268 4.336887 5.306721 3.476247 2.540274 3.870542 2.126194 5.710134 6.482136 3.366237 6.654998 3.969632 4.303269 0.000000 4.915118 8.070804 2.312203 5.280978 5.645756 2.708143 3.902448 2.140840 3.625842 4.059548 5.199422 3.368706 1.081087 4.118340 4.574892 5.411758 6.320101 3.854256 2.140087 6.390920 3.385570 5.878948 3.410879 5.542445 0.000000 4.933217 6.316670 0.967144 5.479463 4.949008 1.985268 2.507000 2.692851 3.190963 2.634737 3.687170 3.985338 2.785890 4.342106 3.661515 3.844358 4.636554 4.981687 4.076733 4.682159 5.018932 5.658119 2.358924 4.199423 2.309514 0.000000 2.935358 8.156875 3.873972 2.058308 3.806711 2.846364 3.949337 2.569747 2.162624 4.980179 4.444195 2.603168 3.373582 1.082007 3.362792 6.167323 5.738864 3.439718 4.055957 6.470388 4.090022 3.237619 5.092083 4.121030 3.923987 4.600582 0.000000 5.201086 6.606736 2.601672 3.802008 2.064359 2.731775 3.076380 4.224889 2.157929 4.263740 2.986455 5.175643 4.999202 3.356194 1.083185 5.125627 4.115769 6.506416 6.364657 5.045826 7.018351 3.242500 4.798857 2.571107 4.743293 3.332332 4.289509 0.000000 5.161472 2.874596 5.010121 8.171628 7.759813 4.674154 3.414065 4.946176 5.972933 2.153166 3.872492 5.126537 5.598775 6.983771 6.506111 1.082490 3.404692 5.884145 6.302693 2.155615 6.430297 8.439918 2.458585 4.952927 5.860927 4.409485 7.021160 6.100495 0.000000 4.816489 2.871274 5.485890 6.479382 5.588885 4.746233 3.407050 5.774704 4.966528 3.864170 2.153425 5.848219 7.021752 5.851153 4.859038 3.404121 1.082421 7.090534 8.092536 2.152252 8.124185 6.301890 4.948720 2.445299 7.298309 5.601770 6.343688 4.548107 4.298759 0.000000 2.786130 7.976466 5.863892 5.987175 7.517515 4.749756 5.084201 3.418755 5.325100 5.131487 5.876613 2.145206 3.855656 4.940265 6.698871 5.958778 6.614260 1.082569 3.390994 6.638164 2.154743 7.143595 4.865984 6.190103 4.936713 5.965954 4.008922 7.286353 6.326325 7.389810 0.000000 5.619434 9.485558 4.704685 6.701886 7.690796 4.689854 5.706236 3.413902 5.552348 5.578093 7.027181 3.850634 2.145454 5.581379 6.728257 6.796613 8.038899 3.390624 1.083584 7.922994 2.153307 7.615892 4.722550 7.427769 2.456209 4.579512 4.935491 7.063011 7.008992 9.045232 4.294282 0.000000 4.837260 9.449384 6.074544 7.011933 8.476707 5.458351 6.166735 3.912522 6.219145 6.011835 7.301932 3.387915 3.398503 5.923964 7.587733 7.026991 8.166223 2.145306 2.157850 8.030551 1.083572 8.160300 5.329211 7.694114 4.286624 6.026600 4.984951 8.095672 7.210609 9.092405 2.478909 2.495476 0.000000 6.157057 9.688032 5.751167 2.062505 2.065078 5.295364 6.088532 6.079211 3.766732 7.472572 5.792097 6.477943 6.847407 3.248253 3.243331 8.421903 6.960867 7.519879 7.841265 8.180601 8.150168 1.084136 7.946765 4.839717 6.881947 6.704755 4.112114 4.119302 9.466824 7.054679 8.014927 8.552088 9.054028 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:-.3545,-.8548,-2.1234;5.3416,.0222,-.2604;-.7575,.3818,2.3206;-3.1115,2.3824,-1.0389;-1.7768,3.766,.3701;-.6432,.1953,.8924;.8619,.1925,.5426;-1.288,-1.1479,.4766;-1.4109,1.393,.3295;1.6276,-.897,.9758;1.5009,1.2221,-.1488;-1.1868,-1.7018,-.8091;-2.0114,-1.8837,1.422;-2.447,1.3052,-.5931;-1.1288,2.6782,.7987;2.9974,-.9575,.7422;2.8721,1.1785,-.3961;-1.7569,-2.9296,-1.1338;-2.5891,-3.1127,1.1143;3.6045,.088,.0543;-2.4581,-3.6421,-.1658;-2.7333,3.5588,-.5405;1.155,-1.7209,1.4996;.9446,2.0652,-.5347;-2.1207,-1.4831,2.4201;-.1927,-.2611,2.7713;-2.7763,.3522,-.9857;-.3586,2.8328,1.5445;3.5765,-1.806,1.0833;3.3547,1.9806,-.9396;-1.6534,-3.3195,-2.1384;-3.1383,-3.6517,1.8773;-2.8992,-4.5989,-.4191;-3.2591,4.435,-.9026; 0.3128720 0.1957030 0.1495515 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= 1.01D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.22D-07 NBFU= 568 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= 588 588 588 588 588 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46714739800 -1760.46714740 1 1.754669312445e+03 -8.148140942122e+03 2.629297150161e+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. 10469 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= 4.11D-14 1.00D-09 XBig12= 2.76D+02 6.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.81D+01 9.43D-01. 102 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 3.48D-01 4.25D-02. 102 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 2.37D-03 4.32D-03. 102 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 6.58D-06 2.30D-04. 102 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 1.37D-08 1.09D-05. 54 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 2.60D-11 6.22D-07. 4 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 4.33D-14 3.37D-08. 1 vectors produced by pass 8 Test12= 4.11D-14 1.00D-09 XBig12= 7.40D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 671 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.891 17.738 364.865 -10.258 -20.979 301.434 375.915 20.260 391.504 -10.807 -22.501 337.744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81899.500S 2021-11-18T04:13:33.000 -101.56006 -101.55892 -19.14183 -14.33126 -14.33077 -10.27491 -10.24722 -10.24703 -10.24371 -10.23122 -10.23114 -10.20765 -10.20665 -10.19983 -10.19074 -10.19000 -10.18941 -10.18852 -10.18790 -10.18518 -10.18508 -10.18215 -9.47464 -9.47408 -7.23905 -7.23848 -7.22960 -7.22922 -7.22901 -7.22851 -1.04799 -0.99988 -0.90486 -0.90203 -0.89828 -0.85204 -0.84450 -0.82465 -0.77993 -0.76541 -0.75414 -0.74160 -0.70067 -0.67273 -0.64996 -0.62738 -0.61749 -0.61133 -0.59160 -0.55111 -0.54330 -0.53973 -0.51851 -0.49684 -0.48930 -0.47849 -0.47058 -0.45797 -0.45249 -0.44427 -0.43871 -0.43398 -0.43117 -0.42891 -0.42261 -0.41197 -0.39709 -0.39663 -0.37467 -0.37296 -0.36459 -0.36118 -0.34788 -0.34395 -0.32878 -0.32353 -0.32124 -0.31825 -0.30870 -0.29001 -0.27306 -0.27034 -0.26900 -0.25730 -0.25197 -0.05737 -0.04675 -0.03533 -0.03082 -0.02951 -0.02232 0.00012 0.00301 0.00723 0.01571 0.01850 0.02418 0.03241 0.03533 0.03937 0.04335 0.04643 0.04997 0.05437 0.05724 0.06271 0.06589 0.06948 0.07419 0.07606 0.08739 0.09108 0.09425 0.09742 0.10092 0.10169 0.10268 0.10849 0.11135 0.11578 0.11796 0.12009 0.12476 0.12635 0.12942 0.13842 0.13911 0.14231 0.14672 0.14823 0.15107 0.15490 0.15790 0.16169 0.16356 0.17114 0.17261 0.17529 0.17747 0.17887 0.18075 0.18640 0.18732 0.19399 0.19569 0.19740 0.19988 0.20294 0.20573 0.20714 0.20992 0.21269 0.21459 0.21651 0.22180 0.22310 0.22681 0.22724 0.23033 0.23273 0.23484 0.23777 0.24023 0.24078 0.24414 0.24957 0.25158 0.25793 0.26025 0.26261 0.26382 0.26648 0.26820 0.27156 0.27378 0.27618 0.27972 0.28401 0.28843 0.29293 0.29700 0.30575 0.30798 0.31113 0.31549 0.31882 0.32157 0.32247 0.32463 0.32953 0.33378 0.34004 0.34476 0.34904 0.35115 0.35647 0.36597 0.36819 0.37133 0.38249 0.39273 0.39848 0.40416 0.40776 0.41409 0.42794 0.43795 0.44690 0.45943 0.46191 0.46688 0.47153 0.50002 0.50433 0.50686 0.51538 0.51888 0.52526 0.52934 0.53081 0.54207 0.54487 0.54727 0.56450 0.56910 0.57375 0.57829 0.58140 0.58931 0.58953 0.59367 0.60669 0.61261 0.62028 0.62145 0.62349 0.63382 0.63493 0.64634 0.64803 0.65221 0.66097 0.66469 0.67191 0.67484 0.67963 0.68296 0.68638 0.69366 0.69921 0.70458 0.71046 0.71363 0.72251 0.72677 0.72732 0.73569 0.73841 0.74707 0.75152 0.75793 0.76361 0.77292 0.77492 0.78494 0.79422 0.80132 0.80978 0.82499 0.83489 0.83677 0.84543 0.84868 0.85056 0.85632 0.86390 0.86686 0.86890 0.87168 0.87508 0.88365 0.89450 0.89568 0.90130 0.90350 0.90932 0.92152 0.92512 0.93174 0.93712 0.94044 0.94425 0.95113 0.96467 0.97004 0.97407 0.98471 0.98985 0.99592 1.00580 1.01329 1.02272 1.02844 1.03146 1.04032 1.05373 1.06047 1.06611 1.07538 1.08916 1.09089 1.09880 1.10790 1.11145 1.13022 1.14204 1.14989 1.16353 1.16709 1.17174 1.17883 1.19453 1.19666 1.22857 1.23484 1.24491 1.26923 1.28253 1.28989 1.29837 1.31154 1.31769 1.33795 1.34238 1.35684 1.36795 1.39457 1.40171 1.41420 1.41664 1.43161 1.44751 1.46718 1.49250 1.50851 1.52510 1.52673 1.53255 1.53544 1.54970 1.55510 1.56550 1.56987 1.57566 1.58085 1.58983 1.60154 1.60626 1.62061 1.63090 1.63948 1.64711 1.66141 1.67677 1.68693 1.69251 1.70415 1.71310 1.71911 1.72591 1.74487 1.75582 1.75973 1.76892 1.78449 1.78591 1.79540 1.81464 1.82054 1.82647 1.84216 1.86025 1.86115 1.88678 1.89025 1.89874 1.90697 1.91939 1.93356 1.94178 1.95156 1.95664 1.96557 1.96840 1.97817 1.98164 1.99050 1.99359 2.01072 2.01466 2.02919 2.03889 2.05018 2.06888 2.07284 2.08268 2.09256 2.11066 2.12152 2.13303 2.16046 2.17315 2.18037 2.21464 2.22578 2.22841 2.26808 2.26865 2.28021 2.29549 2.29801 2.32558 2.32865 2.33704 2.34025 2.35157 2.36146 2.38600 2.39811 2.41095 2.42462 2.43141 2.43315 2.45353 2.45980 2.48566 2.50270 2.53749 2.55170 2.56706 2.57799 2.61585 2.61858 2.62970 2.64569 2.66910 2.68804 2.69677 2.70232 2.72031 2.72677 2.74050 2.74711 2.74935 2.75348 2.76344 2.77067 2.77760 2.78534 2.79306 2.79901 2.81630 2.81963 2.82390 2.83076 2.83636 2.84643 2.85832 2.86649 2.87443 2.88710 2.89663 2.90287 2.91634 2.92169 2.93453 2.93898 2.94662 2.94781 2.96767 2.97623 3.00512 3.02370 3.03531 3.05332 3.08743 3.10845 3.11409 3.14750 3.16381 3.18944 3.21357 3.23909 3.25198 3.25238 3.33453 3.35602 3.39925 3.40886 3.41770 3.43262 3.43962 3.51060 3.51935 3.55495 3.58603 3.58946 3.61307 3.63369 3.66761 3.68402 3.70732 3.77336 3.78251 3.84586 3.86958 3.91456 3.93111 3.93977 4.00727 4.03692 4.07892 4.13000 4.15747 4.16642 4.17488 4.19001 4.34099 4.35876 4.44352 4.50662 4.83864 4.84590 4.95434 5.20162 5.27237 5.44012 5.66867 9.77513 9.91011 23.54555 23.58963 23.77599 23.81515 23.92716 23.93800 23.94673 23.96900 23.98426 24.00343 24.05159 24.05372 24.08263 24.09862 24.10251 24.17705 24.18302 25.83216 26.06026 26.12085 26.44920 26.58691 26.84450 35.62090 35.65037 49.97704 215.76694 215.92668 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 0.110510 0.374056 -0.226120 -0.188381 -0.115908 0.247731 1.055631 -0.103565 0.560701 -0.880573 -0.680684 -0.596729 -0.126184 -0.393717 -0.222903 -0.709819 -0.513723 0.012055 -0.632164 0.725638 -0.056384 0.048645 0.185721 0.197385 0.168190 0.271662 0.209051 0.201626 0.186330 0.182841 0.184475 0.170948 0.174260 0.179396 -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 0.110510 0.374056 0.045543 -0.188381 -0.115908 0.247731 1.055631 -0.103565 0.560701 -0.694851 -0.483299 -0.596729 0.042007 -0.184666 -0.021277 -0.523489 -0.330882 0.196529 -0.461217 0.725638 0.117877 0.228041 0.00000 -1.24248747e-01 -2.20337357e+00 9.36550108e-01 3.58891455e+02 1.77380405e+01 3.64865228e+02 -1.02578223e+01 -2.09790413e+01 3.01434464e+02 -9.1456 -3.4260 -0.0019 -0.0010 0.0004 7.6080 27.8346 42.0721 59.2428 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 27.6465 42.0688 59.2348 60.4251 74.6388 100.6425 136.9795 146.6577 186.8154 209.6146 237.7903 253.5213 273.8102 288.6730 324.9950 354.8676 363.5827 378.4214 402.6256 417.2148 423.5868 425.0848 461.1827 469.0647 494.4723 533.8647 548.6284 601.4264 643.3498 647.8880 650.1912 697.5045 713.4002 739.7316 745.0692 746.8094 759.3491 770.7694 835.8231 842.4484 878.9404 915.0375 929.5742 953.9024 974.3076 979.5550 992.8948 1001.9534 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF3/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 CONF3 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 2003.7460307903 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 -0.0437596867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.056827 0.000000 4.630416 6.632488 0.000000 4.388148 8.810814 4.563978 0.000000 5.439883 8.067569 4.036893 2.383525 0.000000 3.206422 6.097275 1.444840 3.821756 3.782631 0.000000 3.111914 4.554296 2.412371 4.804585 4.445493 1.545212 0.000000 2.778030 6.772258 2.453904 4.252603 4.939324 1.546829 2.534364 0.000000 3.490662 6.915400 2.326804 2.396537 2.401468 1.529943 2.579127 2.548069 0.000000 3.679091 4.020786 3.022019 6.105098 5.805250 2.521236 1.400391 2.968646 3.859290 0.000000 3.413915 4.025365 3.450272 4.838578 4.181370 2.595311 1.395140 3.712918 2.955690 2.402407 0.000000 1.771304 6.774431 3.784266 4.520752 5.624541 2.605653 3.100418 1.403608 3.305125 3.428490 4.025995 0.000000 4.046482 7.780107 2.740880 5.046333 5.751612 2.544529 3.652414 1.399482 3.505827 3.796773 4.944686 2.385567 0.000000 3.374333 7.900581 3.492366 1.341833 2.726249 2.586968 3.671052 2.916389 1.390078 4.890170 3.973655 3.267536 3.797285 0.000000 4.649769 7.074059 2.779837 2.719456 1.336784 2.531725 3.194850 3.842934 1.397018 4.517895 3.151689 4.666124 4.688134 2.357934 0.000000 4.411041 2.731348 4.287680 7.186431 6.726288 3.821682 2.433660 4.297803 5.012746 1.390857 2.790012 4.524143 5.138912 6.045175 5.499714 0.000000 4.186753 2.730164 4.603140 6.137229 5.375388 3.870954 2.427786 4.845605 4.349282 2.781792 1.394040 4.994119 6.044118 5.324275 4.436655 2.423555 0.000000 2.692774 7.737189 4.888470 5.482796 6.862498 3.887250 4.406363 2.447011 4.576626 4.476246 5.368428 1.392134 2.773220 4.324649 5.964639 5.478285 6.232843 0.000000 4.535980 8.637942 4.125703 5.924964 6.966398 3.844284 4.812593 2.441357 4.722850 4.765461 6.092163 2.767141 1.392399 4.738514 5.980538 5.999397 7.107804 2.404253 0.000000 4.615760 1.766596 4.924356 7.180786 6.525830 4.330928 2.787705 5.063806 5.189677 2.393183 2.398532 5.187046 6.107120 6.206594 5.446804 1.390926 1.388708 6.265948 7.051900 0.000000 4.003384 8.618115 5.026549 6.122394 7.458697 4.374848 5.121421 2.828985 5.166631 5.052955 6.271756 2.407323 2.410917 4.965779 6.530242 6.147720 7.190474 1.391590 1.391474 7.121651 0.000000 5.257739 8.819866 4.709925 1.332457 1.336814 4.211340 5.042858 5.027587 2.682656 6.416480 4.851969 5.489762 5.830405 2.272312 2.267931 7.408305 6.091581 6.588260 6.875215 7.250411 7.215936 0.000000 4.019360 4.864595 2.958544 6.440790 6.322822 2.697025 2.159451 2.709779 4.201098 1.084766 3.390988 3.288547 3.171532 5.148911 5.005941 2.133351 3.866394 4.107876 4.012936 3.370665 4.418028 6.867079 0.000000 3.569038 4.856186 3.726144 4.099587 3.334323 2.838098 2.162062 4.041232 2.597536 3.394559 1.081268 4.336887 5.306721 3.476247 2.540274 3.870542 2.126194 5.710134 6.482136 3.366237 6.654998 3.969632 4.303269 0.000000 4.915118 8.070804 2.312203 5.280978 5.645756 2.708143 3.902448 2.140840 3.625842 4.059548 5.199422 3.368706 1.081087 4.118340 4.574892 5.411758 6.320101 3.854256 2.140087 6.390920 3.385570 5.878948 3.410879 5.542445 0.000000 4.933217 6.316670 0.967144 5.479463 4.949008 1.985268 2.507000 2.692851 3.190963 2.634737 3.687170 3.985338 2.785890 4.342106 3.661515 3.844358 4.636554 4.981687 4.076733 4.682159 5.018932 5.658119 2.358924 4.199423 2.309514 0.000000 2.935358 8.156875 3.873972 2.058308 3.806711 2.846364 3.949337 2.569747 2.162624 4.980179 4.444195 2.603168 3.373582 1.082007 3.362792 6.167323 5.738864 3.439718 4.055957 6.470388 4.090022 3.237619 5.092083 4.121030 3.923987 4.600582 0.000000 5.201086 6.606736 2.601672 3.802008 2.064359 2.731775 3.076380 4.224889 2.157929 4.263740 2.986455 5.175643 4.999202 3.356194 1.083185 5.125627 4.115769 6.506416 6.364657 5.045826 7.018351 3.242500 4.798857 2.571107 4.743293 3.332332 4.289509 0.000000 5.161472 2.874596 5.010121 8.171628 7.759813 4.674154 3.414065 4.946176 5.972933 2.153166 3.872492 5.126537 5.598775 6.983771 6.506111 1.082490 3.404692 5.884145 6.302693 2.155615 6.430297 8.439918 2.458585 4.952927 5.860927 4.409485 7.021160 6.100495 0.000000 4.816489 2.871274 5.485890 6.479382 5.588885 4.746233 3.407050 5.774704 4.966528 3.864170 2.153425 5.848219 7.021752 5.851153 4.859038 3.404121 1.082421 7.090534 8.092536 2.152252 8.124185 6.301890 4.948720 2.445299 7.298309 5.601770 6.343688 4.548107 4.298759 0.000000 2.786130 7.976466 5.863892 5.987175 7.517515 4.749756 5.084201 3.418755 5.325100 5.131487 5.876613 2.145206 3.855656 4.940265 6.698871 5.958778 6.614260 1.082569 3.390994 6.638164 2.154743 7.143595 4.865984 6.190103 4.936713 5.965954 4.008922 7.286353 6.326325 7.389810 0.000000 5.619434 9.485558 4.704685 6.701886 7.690796 4.689854 5.706236 3.413902 5.552348 5.578093 7.027181 3.850634 2.145454 5.581379 6.728257 6.796613 8.038899 3.390624 1.083584 7.922994 2.153307 7.615892 4.722550 7.427769 2.456209 4.579512 4.935491 7.063011 7.008992 9.045232 4.294282 0.000000 4.837260 9.449384 6.074544 7.011933 8.476707 5.458351 6.166735 3.912522 6.219145 6.011835 7.301932 3.387915 3.398503 5.923964 7.587733 7.026991 8.166223 2.145306 2.157850 8.030551 1.083572 8.160300 5.329211 7.694114 4.286624 6.026600 4.984951 8.095672 7.210609 9.092405 2.478909 2.495476 0.000000 6.157057 9.688032 5.751167 2.062505 2.065078 5.295364 6.088532 6.079211 3.766732 7.472572 5.792097 6.477943 6.847407 3.248253 3.243331 8.421903 6.960867 7.519879 7.841265 8.180601 8.150168 1.084136 7.946765 4.839717 6.881947 6.704755 4.112114 4.119302 9.466824 7.054679 8.014927 8.552088 9.054028 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:-.3545,-.8548,-2.1234;5.3416,.0222,-.2604;-.7575,.3818,2.3206;-3.1115,2.3824,-1.0389;-1.7768,3.766,.3701;-.6432,.1953,.8924;.8619,.1925,.5426;-1.288,-1.1479,.4766;-1.4109,1.393,.3295;1.6276,-.897,.9758;1.5009,1.2221,-.1488;-1.1868,-1.7018,-.8091;-2.0114,-1.8837,1.422;-2.447,1.3052,-.5931;-1.1288,2.6782,.7987;2.9974,-.9575,.7422;2.8721,1.1785,-.3961;-1.7569,-2.9296,-1.1338;-2.5891,-3.1127,1.1143;3.6045,.088,.0543;-2.4581,-3.6421,-.1658;-2.7333,3.5588,-.5405;1.155,-1.7209,1.4996;.9446,2.0652,-.5347;-2.1207,-1.4831,2.4201;-.1927,-.2611,2.7713;-2.7763,.3522,-.9857;-.3586,2.8328,1.5445;3.5765,-1.806,1.0833;3.3547,1.9806,-.9396;-1.6534,-3.3195,-2.1384;-3.1383,-3.6517,1.8773;-2.8992,-4.5989,-.4191;-3.2591,4.435,-.9026; 0.3128720 0.1957030 0.1495515 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= 1.01D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.22D-07 NBFU= 568 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= 589 588 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46714739781 -1760.46714740 1 1.754669311846e+03 -8.148140942859e+03 2.629297151497e+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. PT785S 2021-11-18T04:14:29.000 -101.56006 -101.55892 -19.14183 -14.33126 -14.33077 -10.27491 -10.24722 -10.24703 -10.24371 -10.23122 -10.23114 -10.20765 -10.20665 -10.19983 -10.19074 -10.19000 -10.18941 -10.18852 -10.18790 -10.18518 -10.18508 -10.18215 -9.47464 -9.47408 -7.23905 -7.23848 -7.22960 -7.22922 -7.22901 -7.22851 -1.04799 -0.99988 -0.90486 -0.90203 -0.89828 -0.85204 -0.84450 -0.82465 -0.77993 -0.76541 -0.75414 -0.74160 -0.70067 -0.67273 -0.64996 -0.62738 -0.61749 -0.61133 -0.59160 -0.55111 -0.54330 -0.53973 -0.51851 -0.49684 -0.48930 -0.47849 -0.47058 -0.45797 -0.45249 -0.44427 -0.43871 -0.43398 -0.43117 -0.42891 -0.42261 -0.41197 -0.39709 -0.39663 -0.37467 -0.37296 -0.36459 -0.36118 -0.34788 -0.34395 -0.32878 -0.32353 -0.32124 -0.31825 -0.30870 -0.29001 -0.27306 -0.27034 -0.26900 -0.25730 -0.25197 -0.05737 -0.04675 -0.03533 -0.03082 -0.02951 -0.02232 0.00012 0.00301 0.00723 0.01571 0.01850 0.02418 0.03241 0.03533 0.03937 0.04335 0.04643 0.04997 0.05437 0.05724 0.06271 0.06589 0.06948 0.07419 0.07606 0.08739 0.09108 0.09425 0.09742 0.10092 0.10169 0.10268 0.10849 0.11135 0.11578 0.11796 0.12009 0.12476 0.12635 0.12942 0.13842 0.13911 0.14231 0.14672 0.14823 0.15107 0.15490 0.15790 0.16169 0.16356 0.17114 0.17261 0.17529 0.17747 0.17887 0.18075 0.18640 0.18732 0.19399 0.19569 0.19740 0.19988 0.20294 0.20573 0.20714 0.20992 0.21269 0.21459 0.21651 0.22180 0.22310 0.22681 0.22724 0.23033 0.23273 0.23484 0.23777 0.24023 0.24078 0.24414 0.24957 0.25158 0.25793 0.26025 0.26261 0.26382 0.26648 0.26820 0.27156 0.27378 0.27618 0.27972 0.28401 0.28843 0.29293 0.29700 0.30575 0.30798 0.31113 0.31549 0.31882 0.32157 0.32247 0.32463 0.32953 0.33378 0.34004 0.34476 0.34904 0.35115 0.35647 0.36597 0.36819 0.37133 0.38249 0.39273 0.39848 0.40416 0.40776 0.41409 0.42794 0.43795 0.44690 0.45943 0.46191 0.46688 0.47153 0.50002 0.50433 0.50686 0.51538 0.51888 0.52526 0.52934 0.53081 0.54207 0.54487 0.54727 0.56450 0.56910 0.57375 0.57829 0.58140 0.58931 0.58953 0.59367 0.60669 0.61261 0.62028 0.62145 0.62349 0.63382 0.63493 0.64634 0.64803 0.65221 0.66097 0.66469 0.67191 0.67484 0.67963 0.68296 0.68638 0.69366 0.69921 0.70458 0.71046 0.71363 0.72251 0.72677 0.72732 0.73569 0.73841 0.74707 0.75152 0.75793 0.76361 0.77292 0.77492 0.78494 0.79422 0.80132 0.80978 0.82499 0.83489 0.83677 0.84543 0.84868 0.85056 0.85632 0.86390 0.86686 0.86890 0.87168 0.87508 0.88365 0.89450 0.89568 0.90130 0.90350 0.90932 0.92152 0.92512 0.93174 0.93712 0.94044 0.94425 0.95113 0.96467 0.97004 0.97407 0.98471 0.98985 0.99592 1.00580 1.01329 1.02272 1.02844 1.03146 1.04032 1.05373 1.06047 1.06611 1.07538 1.08916 1.09089 1.09880 1.10790 1.11145 1.13022 1.14204 1.14989 1.16353 1.16709 1.17174 1.17883 1.19453 1.19666 1.22857 1.23484 1.24491 1.26923 1.28253 1.28989 1.29837 1.31154 1.31769 1.33795 1.34238 1.35684 1.36795 1.39457 1.40171 1.41420 1.41664 1.43161 1.44751 1.46718 1.49250 1.50851 1.52510 1.52673 1.53255 1.53544 1.54970 1.55510 1.56550 1.56987 1.57566 1.58085 1.58983 1.60154 1.60626 1.62061 1.63090 1.63948 1.64711 1.66141 1.67677 1.68693 1.69251 1.70415 1.71310 1.71911 1.72591 1.74487 1.75582 1.75973 1.76892 1.78449 1.78591 1.79540 1.81464 1.82054 1.82647 1.84216 1.86025 1.86115 1.88678 1.89025 1.89874 1.90697 1.91939 1.93356 1.94178 1.95156 1.95664 1.96557 1.96840 1.97817 1.98164 1.99050 1.99359 2.01072 2.01466 2.02919 2.03889 2.05018 2.06888 2.07284 2.08268 2.09256 2.11066 2.12152 2.13303 2.16046 2.17315 2.18037 2.21464 2.22578 2.22841 2.26808 2.26865 2.28021 2.29549 2.29801 2.32558 2.32865 2.33704 2.34025 2.35157 2.36146 2.38600 2.39811 2.41095 2.42462 2.43141 2.43315 2.45353 2.45980 2.48566 2.50270 2.53749 2.55170 2.56706 2.57799 2.61585 2.61858 2.62970 2.64569 2.66910 2.68804 2.69677 2.70232 2.72031 2.72677 2.74050 2.74711 2.74935 2.75348 2.76344 2.77067 2.77760 2.78534 2.79306 2.79901 2.81630 2.81963 2.82390 2.83076 2.83636 2.84643 2.85832 2.86649 2.87443 2.88710 2.89663 2.90287 2.91634 2.92169 2.93453 2.93898 2.94662 2.94781 2.96767 2.97623 3.00512 3.02370 3.03531 3.05332 3.08743 3.10845 3.11409 3.14750 3.16381 3.18944 3.21357 3.23909 3.25198 3.25238 3.33453 3.35602 3.39925 3.40886 3.41770 3.43262 3.43962 3.51060 3.51935 3.55495 3.58603 3.58946 3.61307 3.63369 3.66761 3.68402 3.70732 3.77336 3.78251 3.84586 3.86958 3.91456 3.93111 3.93977 4.00727 4.03692 4.07892 4.13000 4.15747 4.16642 4.17488 4.19001 4.34099 4.35876 4.44352 4.50662 4.83864 4.84590 4.95434 5.20162 5.27237 5.44012 5.66867 9.77513 9.91011 23.54555 23.58963 23.77599 23.81515 23.92716 23.93800 23.94673 23.96900 23.98426 24.00343 24.05159 24.05372 24.08263 24.09862 24.10251 24.17705 24.18302 25.83216 26.06026 26.12085 26.44920 26.58691 26.84450 35.62090 35.65037 49.97704 215.76694 215.92668 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 0.110510 0.374056 -0.226120 -0.188381 -0.115908 0.247731 1.055631 -0.103565 0.560701 -0.880573 -0.680684 -0.596729 -0.126183 -0.393717 -0.222903 -0.709819 -0.513723 0.012055 -0.632165 0.725639 -0.056384 0.048645 0.185721 0.197385 0.168190 0.271662 0.209051 0.201626 0.186330 0.182841 0.184475 0.170948 0.174260 0.179396 -0.00000 -0.3158 -5.6004 2.3805 6.0935 -157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806 -13.2550 8.6004 4.6546 14.4381 -0.7283 -8.4806 -27.0483 -88.4113 17.9700 -9.6531 -39.0357 17.7476 12.0643 -26.5452 -18.6982 -6.5528 -6052.2482 -3389.8572 -1119.9705 76.1531 -82.2791 179.0121 -71.5782 -27.3805 -24.1416 -1344.2510 -1148.1353 -721.5355 -33.8225 28.2972 58.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Wavefunction fenarimol CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4671474 RMSD=7.873e-09 Dipole=0.3507896,2.2212356,0.8309497 Quadrupole=-8.3454072,5.5942421,2.7511652,12.257809,2.0084922,4.660608 PG=C01 [X(C17H12Cl2N2O1)] 0 0.1833490265 0.7670251012 -2.169868857 0 -5.2608604951 0.2498261969 0.4336358125 0 1.0953412939 -0.3530810611 2.2294933221 0 2.8966366263 -2.5768437948 -1.3257996744 0 1.6891779577 -3.8443789368 0.2917886125 0 0.8070883163 -0.2043803995 0.8215297795 0 -0.7286168218 -0.1327005191 0.6661184079 0 1.4573334745 1.0894804137 0.2776675071 0 1.4367128053 -1.4576124312 0.2102128397 0 -1.3783037775 1.0085093428 1.1525757126 0 -1.5006195522 -1.1476536676 0.1001693327 0 1.2182695258 1.6084828718 -1.0043622733 0 2.3315009575 1.8144712203 1.0954508903 0 2.3483132176 -1.4529731786 -0.8392066163 0 1.1554188845 -2.7112435771 0.7587957994 0 -2.762186934 1.1342128166 1.0929941901 0 -2.8885466788 -1.0390961159 0.027921416 0 1.800673833 2.7939950347 -1.4441371629 0 2.9237095575 3.0012319177 0.6715839795 0 -3.5029579851 0.1018576076 0.5271539295 0 2.6546415664 3.4975819896 -0.6002014022 0 2.5292110606 -3.7159059981 -0.7401571685 0 -0.8026052176 1.8218854625 1.5811866409 0 -1.0403842724 -2.0303758108 -0.321880578 0 2.5489809575 1.4392776237 2.0857445013 0 0.6252829146 0.3322230673 2.7242365542 0 2.6701007827 -0.5311411783 -1.3054874913 0 0.4811665112 -2.8020243104 1.601666937 0 -3.2506419844 2.0222042229 1.4733467518 0 -3.4755502296 -1.8306990702 -0.4197682139 0 1.5876370562 3.1580288715 -2.4411583429 0 3.5921450358 3.533463097 1.3379756735 0 3.1053469201 4.4215080094 -0.9427706591 0 2.9608034618 -4.6293574962 -1.1334568987 Gaussian 16 18-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:.1833,.767,-2.1699;-5.2609,.2498,.4336;1.0953,-.3531,2.2295;2.8966,-2.5768,-1.3258;1.6892,-3.8444,.2918;.8071,-.2044,.8215;-.7286,-.1327,.6661;1.4573,1.0895,.2777;1.4367,-1.4576,.2102;-1.3783,1.0085,1.1526;-1.5006,-1.1477,.1002;1.2183,1.6085,-1.0044;2.3315,1.8145,1.0955;2.3483,-1.453,-.8392;1.1554,-2.7112,.7588;-2.7622,1.1342,1.093;-2.8885,-1.0391,.0279;1.8007,2.794,-1.4441;2.9237,3.0012,.6716;-3.503,.1019,.5272;2.6546,3.4976,-.6002;2.5292,-3.7159,-.7402;-.8026,1.8219,1.5812;-1.0404,-2.0304,-.3219;2.549,1.4393,2.0857;.6253,.3322,2.7242;2.6701,-.5311,-1.3055;.4812,-2.802,1.6017;-3.2506,2.0222,1.4733;-3.4756,-1.8307,-.4198;1.5876,3.158,-2.4412;3.5921,3.5335,1.338;3.1053,4.4215,-.9428;2.9608,-4.6294,-1.1335; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF3/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 CONF3 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 2003.7460307903 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 -0.0437596867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.056827 0.000000 4.630416 6.632488 0.000000 4.388148 8.810814 4.563978 0.000000 5.439883 8.067569 4.036893 2.383525 0.000000 3.206422 6.097275 1.444840 3.821756 3.782631 0.000000 3.111914 4.554296 2.412371 4.804585 4.445493 1.545212 0.000000 2.778030 6.772258 2.453904 4.252603 4.939324 1.546829 2.534364 0.000000 3.490662 6.915400 2.326804 2.396537 2.401468 1.529943 2.579127 2.548069 0.000000 3.679091 4.020786 3.022019 6.105098 5.805250 2.521236 1.400391 2.968646 3.859290 0.000000 3.413915 4.025365 3.450272 4.838578 4.181370 2.595311 1.395140 3.712918 2.955690 2.402407 0.000000 1.771304 6.774431 3.784266 4.520752 5.624541 2.605653 3.100418 1.403608 3.305125 3.428490 4.025995 0.000000 4.046482 7.780107 2.740880 5.046333 5.751612 2.544529 3.652414 1.399482 3.505827 3.796773 4.944686 2.385567 0.000000 3.374333 7.900581 3.492366 1.341833 2.726249 2.586968 3.671052 2.916389 1.390078 4.890170 3.973655 3.267536 3.797285 0.000000 4.649769 7.074059 2.779837 2.719456 1.336784 2.531725 3.194850 3.842934 1.397018 4.517895 3.151689 4.666124 4.688134 2.357934 0.000000 4.411041 2.731348 4.287680 7.186431 6.726288 3.821682 2.433660 4.297803 5.012746 1.390857 2.790012 4.524143 5.138912 6.045175 5.499714 0.000000 4.186753 2.730164 4.603140 6.137229 5.375388 3.870954 2.427786 4.845605 4.349282 2.781792 1.394040 4.994119 6.044118 5.324275 4.436655 2.423555 0.000000 2.692774 7.737189 4.888470 5.482796 6.862498 3.887250 4.406363 2.447011 4.576626 4.476246 5.368428 1.392134 2.773220 4.324649 5.964639 5.478285 6.232843 0.000000 4.535980 8.637942 4.125703 5.924964 6.966398 3.844284 4.812593 2.441357 4.722850 4.765461 6.092163 2.767141 1.392399 4.738514 5.980538 5.999397 7.107804 2.404253 0.000000 4.615760 1.766596 4.924356 7.180786 6.525830 4.330928 2.787705 5.063806 5.189677 2.393183 2.398532 5.187046 6.107120 6.206594 5.446804 1.390926 1.388708 6.265948 7.051900 0.000000 4.003384 8.618115 5.026549 6.122394 7.458697 4.374848 5.121421 2.828985 5.166631 5.052955 6.271756 2.407323 2.410917 4.965779 6.530242 6.147720 7.190474 1.391590 1.391474 7.121651 0.000000 5.257739 8.819866 4.709925 1.332457 1.336814 4.211340 5.042858 5.027587 2.682656 6.416480 4.851969 5.489762 5.830405 2.272312 2.267931 7.408305 6.091581 6.588260 6.875215 7.250411 7.215936 0.000000 4.019360 4.864595 2.958544 6.440790 6.322822 2.697025 2.159451 2.709779 4.201098 1.084766 3.390988 3.288547 3.171532 5.148911 5.005941 2.133351 3.866394 4.107876 4.012936 3.370665 4.418028 6.867079 0.000000 3.569038 4.856186 3.726144 4.099587 3.334323 2.838098 2.162062 4.041232 2.597536 3.394559 1.081268 4.336887 5.306721 3.476247 2.540274 3.870542 2.126194 5.710134 6.482136 3.366237 6.654998 3.969632 4.303269 0.000000 4.915118 8.070804 2.312203 5.280978 5.645756 2.708143 3.902448 2.140840 3.625842 4.059548 5.199422 3.368706 1.081087 4.118340 4.574892 5.411758 6.320101 3.854256 2.140087 6.390920 3.385570 5.878948 3.410879 5.542445 0.000000 4.933217 6.316670 0.967144 5.479463 4.949008 1.985268 2.507000 2.692851 3.190963 2.634737 3.687170 3.985338 2.785890 4.342106 3.661515 3.844358 4.636554 4.981687 4.076733 4.682159 5.018932 5.658119 2.358924 4.199423 2.309514 0.000000 2.935358 8.156875 3.873972 2.058308 3.806711 2.846364 3.949337 2.569747 2.162624 4.980179 4.444195 2.603168 3.373582 1.082007 3.362792 6.167323 5.738864 3.439718 4.055957 6.470388 4.090022 3.237619 5.092083 4.121030 3.923987 4.600582 0.000000 5.201086 6.606736 2.601672 3.802008 2.064359 2.731775 3.076380 4.224889 2.157929 4.263740 2.986455 5.175643 4.999202 3.356194 1.083185 5.125627 4.115769 6.506416 6.364657 5.045826 7.018351 3.242500 4.798857 2.571107 4.743293 3.332332 4.289509 0.000000 5.161472 2.874596 5.010121 8.171628 7.759813 4.674154 3.414065 4.946176 5.972933 2.153166 3.872492 5.126537 5.598775 6.983771 6.506111 1.082490 3.404692 5.884145 6.302693 2.155615 6.430297 8.439918 2.458585 4.952927 5.860927 4.409485 7.021160 6.100495 0.000000 4.816489 2.871274 5.485890 6.479382 5.588885 4.746233 3.407050 5.774704 4.966528 3.864170 2.153425 5.848219 7.021752 5.851153 4.859038 3.404121 1.082421 7.090534 8.092536 2.152252 8.124185 6.301890 4.948720 2.445299 7.298309 5.601770 6.343688 4.548107 4.298759 0.000000 2.786130 7.976466 5.863892 5.987175 7.517515 4.749756 5.084201 3.418755 5.325100 5.131487 5.876613 2.145206 3.855656 4.940265 6.698871 5.958778 6.614260 1.082569 3.390994 6.638164 2.154743 7.143595 4.865984 6.190103 4.936713 5.965954 4.008922 7.286353 6.326325 7.389810 0.000000 5.619434 9.485558 4.704685 6.701886 7.690796 4.689854 5.706236 3.413902 5.552348 5.578093 7.027181 3.850634 2.145454 5.581379 6.728257 6.796613 8.038899 3.390624 1.083584 7.922994 2.153307 7.615892 4.722550 7.427769 2.456209 4.579512 4.935491 7.063011 7.008992 9.045232 4.294282 0.000000 4.837260 9.449384 6.074544 7.011933 8.476707 5.458351 6.166735 3.912522 6.219145 6.011835 7.301932 3.387915 3.398503 5.923964 7.587733 7.026991 8.166223 2.145306 2.157850 8.030551 1.083572 8.160300 5.329211 7.694114 4.286624 6.026600 4.984951 8.095672 7.210609 9.092405 2.478909 2.495476 0.000000 6.157057 9.688032 5.751167 2.062505 2.065078 5.295364 6.088532 6.079211 3.766732 7.472572 5.792097 6.477943 6.847407 3.248253 3.243331 8.421903 6.960867 7.519879 7.841265 8.180601 8.150168 1.084136 7.946765 4.839717 6.881947 6.704755 4.112114 4.119302 9.466824 7.054679 8.014927 8.552088 9.054028 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:-.3545,-.8548,-2.1234;5.3416,.0222,-.2604;-.7575,.3818,2.3206;-3.1115,2.3824,-1.0389;-1.7768,3.766,.3701;-.6432,.1953,.8924;.8619,.1925,.5426;-1.288,-1.1479,.4766;-1.4109,1.393,.3295;1.6276,-.897,.9758;1.5009,1.2221,-.1488;-1.1868,-1.7018,-.8091;-2.0114,-1.8837,1.422;-2.447,1.3052,-.5931;-1.1288,2.6782,.7987;2.9974,-.9575,.7422;2.8721,1.1785,-.3961;-1.7569,-2.9296,-1.1338;-2.5891,-3.1127,1.1143;3.6045,.088,.0543;-2.4581,-3.6421,-.1658;-2.7333,3.5588,-.5405;1.155,-1.7209,1.4996;.9446,2.0652,-.5347;-2.1207,-1.4831,2.4201;-.1927,-.2611,2.7713;-2.7763,.3522,-.9857;-.3586,2.8328,1.5445;3.5765,-1.806,1.0833;3.3547,1.9806,-.9396;-1.6534,-3.3195,-2.1384;-3.1383,-3.6517,1.8773;-2.8992,-4.5989,-.4191;-3.2591,4.435,-.9026; 0.3128720 0.1957030 0.1495515 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= 1.01D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.22D-07 NBFU= 568 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= 589 588 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46714739781 -1760.46714740 1 1.754669311846e+03 -8.148140942859e+03 2.629297151497e+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 4.4397 279.26 0.0057 0.000 82 86 0.59782 83 86 -0.31161 85 86 -0.14659 -1760.30399034 2 Singlet-A 4.6858 264.60 0.0061 0.000 82 86 0.11541 85 86 0.67764 3 Singlet-A 4.7105 263.21 0.0013 0.000 82 87 0.59429 83 87 -0.30287 85 87 -0.13931 4 Singlet-A 4.8206 257.20 0.0090 0.000 84 86 0.69432 5 Singlet-A 4.9919 248.37 0.0206 0.000 82 87 0.10415 85 87 0.67354 6 Singlet-A 5.0762 244.25 0.0024 0.000 81 88 -0.13778 84 87 0.52441 84 88 -0.13696 85 88 0.21706 85 89 0.23916 85 91 -0.12574 7 Singlet-A 5.0826 243.94 0.0042 0.000 81 86 -0.11546 82 86 0.25843 83 86 0.44623 83 90 0.17375 84 87 0.10044 84 88 0.25625 84 89 0.17356 84 91 0.14491 85 90 -0.10116 85 91 -0.11962 8 Singlet-A 5.1321 241.59 0.0182 0.000 81 87 -0.11830 81 88 0.17216 83 86 -0.13119 84 87 0.44710 84 88 0.10211 85 87 0.12017 85 88 -0.19220 85 89 -0.30797 85 91 0.15412 9 Singlet-A 5.2021 238.33 0.0085 0.000 81 88 0.11588 82 86 0.20899 82 90 -0.10732 83 86 0.37563 83 87 -0.11698 83 90 -0.20817 84 88 -0.27682 84 89 -0.21499 84 91 -0.12481 85 89 -0.13264 85 90 0.15048 85 91 0.15843 10 Singlet-A 5.2643 235.52 0.0048 0.000 81 86 0.65844 83 86 0.13424 85 89 -0.10701 PT30727.600S 2021-11-18T04:46:42.000 -101.56006 -101.55892 -19.14183 -14.33126 -14.33077 -10.27491 -10.24722 -10.24703 -10.24371 -10.23122 -10.23114 -10.20765 -10.20665 -10.19983 -10.19074 -10.19000 -10.18941 -10.18852 -10.18790 -10.18518 -10.18508 -10.18215 -9.47464 -9.47408 -7.23905 -7.23848 -7.22960 -7.22922 -7.22901 -7.22851 -1.04799 -0.99988 -0.90486 -0.90203 -0.89828 -0.85204 -0.84450 -0.82465 -0.77993 -0.76541 -0.75414 -0.74160 -0.70067 -0.67273 -0.64996 -0.62738 -0.61749 -0.61133 -0.59160 -0.55111 -0.54330 -0.53973 -0.51851 -0.49684 -0.48930 -0.47849 -0.47058 -0.45797 -0.45249 -0.44427 -0.43871 -0.43398 -0.43117 -0.42891 -0.42261 -0.41197 -0.39709 -0.39663 -0.37467 -0.37296 -0.36459 -0.36118 -0.34788 -0.34395 -0.32878 -0.32353 -0.32124 -0.31825 -0.30870 -0.29001 -0.27306 -0.27034 -0.26900 -0.25730 -0.25197 -0.05737 -0.04675 -0.03533 -0.03082 -0.02951 -0.02232 0.00012 0.00301 0.00723 0.01571 0.01850 0.02418 0.03241 0.03533 0.03937 0.04335 0.04643 0.04997 0.05437 0.05724 0.06271 0.06589 0.06948 0.07419 0.07606 0.08739 0.09108 0.09425 0.09742 0.10092 0.10169 0.10268 0.10849 0.11135 0.11578 0.11796 0.12009 0.12476 0.12635 0.12942 0.13842 0.13911 0.14231 0.14672 0.14823 0.15107 0.15490 0.15790 0.16169 0.16356 0.17114 0.17261 0.17529 0.17747 0.17887 0.18075 0.18640 0.18732 0.19399 0.19569 0.19740 0.19988 0.20294 0.20573 0.20714 0.20992 0.21269 0.21459 0.21651 0.22180 0.22310 0.22681 0.22724 0.23033 0.23273 0.23484 0.23777 0.24023 0.24078 0.24414 0.24957 0.25158 0.25793 0.26025 0.26261 0.26382 0.26648 0.26820 0.27156 0.27378 0.27618 0.27972 0.28401 0.28843 0.29293 0.29700 0.30575 0.30798 0.31113 0.31549 0.31882 0.32157 0.32247 0.32463 0.32953 0.33378 0.34004 0.34476 0.34904 0.35115 0.35647 0.36597 0.36819 0.37133 0.38249 0.39273 0.39848 0.40416 0.40776 0.41409 0.42794 0.43795 0.44690 0.45943 0.46191 0.46688 0.47153 0.50002 0.50433 0.50686 0.51538 0.51888 0.52526 0.52934 0.53081 0.54207 0.54487 0.54727 0.56450 0.56910 0.57375 0.57829 0.58140 0.58931 0.58953 0.59367 0.60669 0.61261 0.62028 0.62145 0.62349 0.63382 0.63493 0.64634 0.64803 0.65221 0.66097 0.66469 0.67191 0.67484 0.67963 0.68296 0.68638 0.69366 0.69921 0.70458 0.71046 0.71363 0.72251 0.72677 0.72732 0.73569 0.73841 0.74707 0.75152 0.75793 0.76361 0.77292 0.77492 0.78494 0.79422 0.80132 0.80978 0.82499 0.83489 0.83677 0.84543 0.84868 0.85056 0.85632 0.86390 0.86686 0.86890 0.87168 0.87508 0.88365 0.89450 0.89568 0.90130 0.90350 0.90932 0.92152 0.92512 0.93174 0.93712 0.94044 0.94425 0.95113 0.96467 0.97004 0.97407 0.98471 0.98985 0.99592 1.00580 1.01329 1.02272 1.02844 1.03146 1.04032 1.05373 1.06047 1.06611 1.07538 1.08916 1.09089 1.09880 1.10790 1.11145 1.13022 1.14204 1.14989 1.16353 1.16709 1.17174 1.17883 1.19453 1.19666 1.22857 1.23484 1.24491 1.26923 1.28253 1.28989 1.29837 1.31154 1.31769 1.33795 1.34238 1.35684 1.36795 1.39457 1.40171 1.41420 1.41664 1.43161 1.44751 1.46718 1.49250 1.50851 1.52510 1.52673 1.53255 1.53544 1.54970 1.55510 1.56550 1.56987 1.57566 1.58085 1.58983 1.60154 1.60626 1.62061 1.63090 1.63948 1.64711 1.66141 1.67677 1.68693 1.69251 1.70415 1.71310 1.71911 1.72591 1.74487 1.75582 1.75973 1.76892 1.78449 1.78591 1.79540 1.81464 1.82054 1.82647 1.84216 1.86025 1.86115 1.88678 1.89025 1.89874 1.90697 1.91939 1.93356 1.94178 1.95156 1.95664 1.96557 1.96840 1.97817 1.98164 1.99050 1.99359 2.01072 2.01466 2.02919 2.03889 2.05018 2.06888 2.07284 2.08268 2.09256 2.11066 2.12152 2.13303 2.16046 2.17315 2.18037 2.21464 2.22578 2.22841 2.26808 2.26865 2.28021 2.29549 2.29801 2.32558 2.32865 2.33704 2.34025 2.35157 2.36146 2.38600 2.39811 2.41095 2.42462 2.43141 2.43315 2.45353 2.45980 2.48566 2.50270 2.53749 2.55170 2.56706 2.57799 2.61585 2.61858 2.62970 2.64569 2.66910 2.68804 2.69677 2.70232 2.72031 2.72677 2.74050 2.74711 2.74935 2.75348 2.76344 2.77067 2.77760 2.78534 2.79306 2.79901 2.81630 2.81963 2.82390 2.83076 2.83636 2.84643 2.85832 2.86649 2.87443 2.88710 2.89663 2.90287 2.91634 2.92169 2.93453 2.93898 2.94662 2.94781 2.96767 2.97623 3.00512 3.02370 3.03531 3.05332 3.08743 3.10845 3.11409 3.14750 3.16381 3.18944 3.21357 3.23909 3.25198 3.25238 3.33453 3.35602 3.39925 3.40886 3.41770 3.43262 3.43962 3.51060 3.51935 3.55495 3.58603 3.58946 3.61307 3.63369 3.66761 3.68402 3.70732 3.77336 3.78251 3.84586 3.86958 3.91456 3.93111 3.93977 4.00727 4.03692 4.07892 4.13000 4.15747 4.16642 4.17488 4.19001 4.34099 4.35876 4.44352 4.50662 4.83864 4.84590 4.95434 5.20162 5.27237 5.44012 5.66867 9.77513 9.91011 23.54555 23.58963 23.77599 23.81515 23.92716 23.93800 23.94673 23.96900 23.98426 24.00343 24.05159 24.05372 24.08263 24.09862 24.10251 24.17705 24.18302 25.83216 26.06026 26.12085 26.44920 26.58691 26.84450 35.62090 35.65037 49.97704 215.76694 215.92668 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 0.110510 0.374056 -0.226120 -0.188381 -0.115908 0.247731 1.055631 -0.103565 0.560701 -0.880573 -0.680684 -0.596729 -0.126183 -0.393717 -0.222903 -0.709819 -0.513723 0.012055 -0.632165 0.725639 -0.056384 0.048645 0.185721 0.197385 0.168190 0.271662 0.209051 0.201626 0.186330 0.182841 0.184475 0.170948 0.174260 0.179396 0.00000 -0.3158 -5.6004 2.3805 6.0935 -157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806 -13.2550 8.6004 4.6546 14.4381 -0.7283 -8.4806 -27.0483 -88.4113 17.9700 -9.6531 -39.0357 17.7476 12.0643 -26.5452 -18.6982 -6.5528 -6052.2482 -3389.8572 -1119.9705 76.1531 -82.2791 179.0121 -71.5782 -27.3805 -24.1416 -1344.2510 -1148.1353 -721.5355 -33.8225 28.2972 58.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronic spectrum fenarimol CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4671474 RMSD=6.337e-09 PG=C01 [X(C17H12Cl2N2O1)] 0 0.1833490265 0.7670251012 -2.169868857 0 -5.2608604951 0.2498261969 0.4336358125 0 1.0953412939 -0.3530810611 2.2294933221 0 2.8966366263 -2.5768437948 -1.3257996744 0 1.6891779577 -3.8443789368 0.2917886125 0 0.8070883163 -0.2043803995 0.8215297795 0 -0.7286168218 -0.1327005191 0.6661184079 0 1.4573334745 1.0894804137 0.2776675071 0 1.4367128053 -1.4576124312 0.2102128397 0 -1.3783037775 1.0085093428 1.1525757126 0 -1.5006195522 -1.1476536676 0.1001693327 0 1.2182695258 1.6084828718 -1.0043622733 0 2.3315009575 1.8144712203 1.0954508903 0 2.3483132176 -1.4529731786 -0.8392066163 0 1.1554188845 -2.7112435771 0.7587957994 0 -2.762186934 1.1342128166 1.0929941901 0 -2.8885466788 -1.0390961159 0.027921416 0 1.800673833 2.7939950347 -1.4441371629 0 2.9237095575 3.0012319177 0.6715839795 0 -3.5029579851 0.1018576076 0.5271539295 0 2.6546415664 3.4975819896 -0.6002014022 0 2.5292110606 -3.7159059981 -0.7401571685 0 -0.8026052176 1.8218854625 1.5811866409 0 -1.0403842724 -2.0303758108 -0.321880578 0 2.5489809575 1.4392776237 2.0857445013 0 0.6252829146 0.3322230673 2.7242365542 0 2.6701007827 -0.5311411783 -1.3054874913 0 0.4811665112 -2.8020243104 1.601666937 0 -3.2506419844 2.0222042229 1.4733467518 0 -3.4755502296 -1.8306990702 -0.4197682139 0 1.5876370562 3.1580288715 -2.4411583429 0 3.5921450358 3.533463097 1.3379756735 0 3.1053469201 4.4215080094 -0.9427706591 0 2.9608034618 -4.6293574962 -1.1334568987 Gaussian 16 18-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:.1833,.767,-2.1699;-5.2609,.2498,.4336;1.0953,-.3531,2.2295;2.8966,-2.5768,-1.3258;1.6892,-3.8444,.2918;.8071,-.2044,.8215;-.7286,-.1327,.6661;1.4573,1.0895,.2777;1.4367,-1.4576,.2102;-1.3783,1.0085,1.1526;-1.5006,-1.1477,.1002;1.2183,1.6085,-1.0044;2.3315,1.8145,1.0955;2.3483,-1.453,-.8392;1.1554,-2.7112,.7588;-2.7622,1.1342,1.093;-2.8885,-1.0391,.0279;1.8007,2.794,-1.4441;2.9237,3.0012,.6716;-3.503,.1019,.5272;2.6546,3.4976,-.6002;2.5292,-3.7159,-.7402;-.8026,1.8219,1.5812;-1.0404,-2.0304,-.3219;2.549,1.4393,2.0857;.6253,.3322,2.7242;2.6701,-.5311,-1.3055;.4812,-2.802,1.6017;-3.2506,2.0222,1.4733;-3.4756,-1.8307,-.4198;1.5876,3.158,-2.4412;3.5921,3.5335,1.338;3.1053,4.4215,-.9428;2.9608,-4.6294,-1.1335; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF3/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 CONF3 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 2003.7460307903 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 -0.0437596867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.056827 0.000000 4.630416 6.632488 0.000000 4.388148 8.810814 4.563978 0.000000 5.439883 8.067569 4.036893 2.383525 0.000000 3.206422 6.097275 1.444840 3.821756 3.782631 0.000000 3.111914 4.554296 2.412371 4.804585 4.445493 1.545212 0.000000 2.778030 6.772258 2.453904 4.252603 4.939324 1.546829 2.534364 0.000000 3.490662 6.915400 2.326804 2.396537 2.401468 1.529943 2.579127 2.548069 0.000000 3.679091 4.020786 3.022019 6.105098 5.805250 2.521236 1.400391 2.968646 3.859290 0.000000 3.413915 4.025365 3.450272 4.838578 4.181370 2.595311 1.395140 3.712918 2.955690 2.402407 0.000000 1.771304 6.774431 3.784266 4.520752 5.624541 2.605653 3.100418 1.403608 3.305125 3.428490 4.025995 0.000000 4.046482 7.780107 2.740880 5.046333 5.751612 2.544529 3.652414 1.399482 3.505827 3.796773 4.944686 2.385567 0.000000 3.374333 7.900581 3.492366 1.341833 2.726249 2.586968 3.671052 2.916389 1.390078 4.890170 3.973655 3.267536 3.797285 0.000000 4.649769 7.074059 2.779837 2.719456 1.336784 2.531725 3.194850 3.842934 1.397018 4.517895 3.151689 4.666124 4.688134 2.357934 0.000000 4.411041 2.731348 4.287680 7.186431 6.726288 3.821682 2.433660 4.297803 5.012746 1.390857 2.790012 4.524143 5.138912 6.045175 5.499714 0.000000 4.186753 2.730164 4.603140 6.137229 5.375388 3.870954 2.427786 4.845605 4.349282 2.781792 1.394040 4.994119 6.044118 5.324275 4.436655 2.423555 0.000000 2.692774 7.737189 4.888470 5.482796 6.862498 3.887250 4.406363 2.447011 4.576626 4.476246 5.368428 1.392134 2.773220 4.324649 5.964639 5.478285 6.232843 0.000000 4.535980 8.637942 4.125703 5.924964 6.966398 3.844284 4.812593 2.441357 4.722850 4.765461 6.092163 2.767141 1.392399 4.738514 5.980538 5.999397 7.107804 2.404253 0.000000 4.615760 1.766596 4.924356 7.180786 6.525830 4.330928 2.787705 5.063806 5.189677 2.393183 2.398532 5.187046 6.107120 6.206594 5.446804 1.390926 1.388708 6.265948 7.051900 0.000000 4.003384 8.618115 5.026549 6.122394 7.458697 4.374848 5.121421 2.828985 5.166631 5.052955 6.271756 2.407323 2.410917 4.965779 6.530242 6.147720 7.190474 1.391590 1.391474 7.121651 0.000000 5.257739 8.819866 4.709925 1.332457 1.336814 4.211340 5.042858 5.027587 2.682656 6.416480 4.851969 5.489762 5.830405 2.272312 2.267931 7.408305 6.091581 6.588260 6.875215 7.250411 7.215936 0.000000 4.019360 4.864595 2.958544 6.440790 6.322822 2.697025 2.159451 2.709779 4.201098 1.084766 3.390988 3.288547 3.171532 5.148911 5.005941 2.133351 3.866394 4.107876 4.012936 3.370665 4.418028 6.867079 0.000000 3.569038 4.856186 3.726144 4.099587 3.334323 2.838098 2.162062 4.041232 2.597536 3.394559 1.081268 4.336887 5.306721 3.476247 2.540274 3.870542 2.126194 5.710134 6.482136 3.366237 6.654998 3.969632 4.303269 0.000000 4.915118 8.070804 2.312203 5.280978 5.645756 2.708143 3.902448 2.140840 3.625842 4.059548 5.199422 3.368706 1.081087 4.118340 4.574892 5.411758 6.320101 3.854256 2.140087 6.390920 3.385570 5.878948 3.410879 5.542445 0.000000 4.933217 6.316670 0.967144 5.479463 4.949008 1.985268 2.507000 2.692851 3.190963 2.634737 3.687170 3.985338 2.785890 4.342106 3.661515 3.844358 4.636554 4.981687 4.076733 4.682159 5.018932 5.658119 2.358924 4.199423 2.309514 0.000000 2.935358 8.156875 3.873972 2.058308 3.806711 2.846364 3.949337 2.569747 2.162624 4.980179 4.444195 2.603168 3.373582 1.082007 3.362792 6.167323 5.738864 3.439718 4.055957 6.470388 4.090022 3.237619 5.092083 4.121030 3.923987 4.600582 0.000000 5.201086 6.606736 2.601672 3.802008 2.064359 2.731775 3.076380 4.224889 2.157929 4.263740 2.986455 5.175643 4.999202 3.356194 1.083185 5.125627 4.115769 6.506416 6.364657 5.045826 7.018351 3.242500 4.798857 2.571107 4.743293 3.332332 4.289509 0.000000 5.161472 2.874596 5.010121 8.171628 7.759813 4.674154 3.414065 4.946176 5.972933 2.153166 3.872492 5.126537 5.598775 6.983771 6.506111 1.082490 3.404692 5.884145 6.302693 2.155615 6.430297 8.439918 2.458585 4.952927 5.860927 4.409485 7.021160 6.100495 0.000000 4.816489 2.871274 5.485890 6.479382 5.588885 4.746233 3.407050 5.774704 4.966528 3.864170 2.153425 5.848219 7.021752 5.851153 4.859038 3.404121 1.082421 7.090534 8.092536 2.152252 8.124185 6.301890 4.948720 2.445299 7.298309 5.601770 6.343688 4.548107 4.298759 0.000000 2.786130 7.976466 5.863892 5.987175 7.517515 4.749756 5.084201 3.418755 5.325100 5.131487 5.876613 2.145206 3.855656 4.940265 6.698871 5.958778 6.614260 1.082569 3.390994 6.638164 2.154743 7.143595 4.865984 6.190103 4.936713 5.965954 4.008922 7.286353 6.326325 7.389810 0.000000 5.619434 9.485558 4.704685 6.701886 7.690796 4.689854 5.706236 3.413902 5.552348 5.578093 7.027181 3.850634 2.145454 5.581379 6.728257 6.796613 8.038899 3.390624 1.083584 7.922994 2.153307 7.615892 4.722550 7.427769 2.456209 4.579512 4.935491 7.063011 7.008992 9.045232 4.294282 0.000000 4.837260 9.449384 6.074544 7.011933 8.476707 5.458351 6.166735 3.912522 6.219145 6.011835 7.301932 3.387915 3.398503 5.923964 7.587733 7.026991 8.166223 2.145306 2.157850 8.030551 1.083572 8.160300 5.329211 7.694114 4.286624 6.026600 4.984951 8.095672 7.210609 9.092405 2.478909 2.495476 0.000000 6.157057 9.688032 5.751167 2.062505 2.065078 5.295364 6.088532 6.079211 3.766732 7.472572 5.792097 6.477943 6.847407 3.248253 3.243331 8.421903 6.960867 7.519879 7.841265 8.180601 8.150168 1.084136 7.946765 4.839717 6.881947 6.704755 4.112114 4.119302 9.466824 7.054679 8.014927 8.552088 9.054028 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:-.3545,-.8548,-2.1234;5.3416,.0222,-.2604;-.7575,.3818,2.3206;-3.1115,2.3824,-1.0389;-1.7768,3.766,.3701;-.6432,.1953,.8924;.8619,.1925,.5426;-1.288,-1.1479,.4766;-1.4109,1.393,.3295;1.6276,-.897,.9758;1.5009,1.2221,-.1488;-1.1868,-1.7018,-.8091;-2.0114,-1.8837,1.422;-2.447,1.3052,-.5931;-1.1288,2.6782,.7987;2.9974,-.9575,.7422;2.8721,1.1785,-.3961;-1.7569,-2.9296,-1.1338;-2.5891,-3.1127,1.1143;3.6045,.088,.0543;-2.4581,-3.6421,-.1658;-2.7333,3.5588,-.5405;1.155,-1.7209,1.4996;.9446,2.0652,-.5347;-2.1207,-1.4831,2.4201;-.1927,-.2611,2.7713;-2.7763,.3522,-.9857;-.3586,2.8328,1.5445;3.5765,-1.806,1.0833;3.3547,1.9806,-.9396;-1.6534,-3.3195,-2.1384;-3.1383,-3.6517,1.8773;-2.8992,-4.5989,-.4191;-3.2591,4.435,-.9026; 0.3128720 0.1957030 0.1495515 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= 1.10D-06 NBF= 982 NBsUse= 975 1.00D-06 EigRej= 9.60D-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= 1100 1100 1100 1100 1100 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47100004786 -1760.53365788701 -0.062657839152 -1760.53357229850 0.000085588509 -1760.53402096001 -0.000448661507 -1760.53407018083 -0.000049220830 -1760.53407348467 -0.000003303840 -1760.53407397675 -0.000000492076 -1760.53407400542 -0.000000028674 -1760.53407401149 -0.000000006068 -1760.53407401200 -0.000000000511 -1760.53407401190 0.000000000107 -1760.53407401214 -0.000000000247 -1760.53407401 12 1.754362522904e+03 -8.148276578272e+03 2.629672649238e+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. PT35011.800S 2021-11-18T05:23:16.000 -101.55808 -101.55685 -19.14092 -14.32948 -14.32899 -10.27224 -10.24473 -10.24468 -10.24160 -10.22872 -10.22870 -10.20502 -10.20453 -10.19807 -10.18890 -10.18819 -10.18751 -10.18674 -10.18613 -10.18337 -10.18328 -10.18054 -9.47278 -9.47210 -7.23648 -7.23578 -7.22812 -7.22774 -7.22742 -7.22691 -1.04482 -0.99605 -0.90180 -0.89879 -0.89526 -0.84946 -0.84199 -0.82187 -0.77752 -0.76343 -0.75202 -0.73963 -0.69814 -0.67029 -0.64756 -0.62535 -0.61538 -0.60947 -0.58942 -0.54888 -0.54119 -0.53764 -0.51637 -0.49448 -0.48729 -0.47628 -0.46889 -0.45626 -0.45055 -0.44248 -0.43708 -0.43205 -0.42983 -0.42700 -0.42079 -0.41091 -0.39610 -0.39549 -0.37305 -0.37128 -0.36303 -0.35960 -0.34735 -0.34327 -0.32770 -0.32267 -0.32029 -0.31720 -0.30764 -0.28854 -0.27250 -0.26938 -0.26827 -0.25654 -0.25114 -0.05663 -0.04579 -0.03559 -0.03098 -0.02983 -0.02251 -0.00120 0.00157 0.00576 0.01406 0.01782 0.02266 0.03074 0.03369 0.03793 0.04172 0.04498 0.04775 0.05271 0.05593 0.06116 0.06475 0.06819 0.07241 0.07411 0.08518 0.09047 0.09295 0.09547 0.09875 0.10013 0.10075 0.10772 0.10915 0.11393 0.11714 0.11828 0.12219 0.12426 0.12673 0.13505 0.13539 0.13930 0.14426 0.14501 0.14845 0.15248 0.15582 0.15694 0.16120 0.16465 0.16764 0.16978 0.17283 0.17556 0.17623 0.18240 0.18553 0.18870 0.18987 0.19218 0.19371 0.19440 0.20040 0.20164 0.20501 0.20664 0.20753 0.21183 0.21430 0.21756 0.21946 0.22092 0.22372 0.22747 0.23005 0.23203 0.23453 0.23555 0.23797 0.24326 0.24559 0.24945 0.25043 0.25404 0.25553 0.25793 0.25972 0.26239 0.26593 0.26794 0.27235 0.27634 0.27882 0.28316 0.28671 0.29175 0.29516 0.29875 0.30089 0.30242 0.30514 0.31016 0.31238 0.31326 0.31427 0.31788 0.32427 0.32574 0.33046 0.33285 0.33969 0.34468 0.34912 0.35477 0.35832 0.36457 0.36944 0.37048 0.37496 0.37889 0.38194 0.38685 0.39368 0.39814 0.40095 0.40506 0.40853 0.41667 0.41766 0.42421 0.42834 0.43177 0.43386 0.43971 0.44380 0.44446 0.44998 0.45166 0.45640 0.46287 0.46956 0.47344 0.47646 0.47854 0.48615 0.48901 0.49490 0.49571 0.49974 0.50104 0.50717 0.51288 0.51603 0.52217 0.52296 0.52504 0.53107 0.53578 0.54068 0.55110 0.55324 0.55645 0.56032 0.56144 0.56360 0.56869 0.57004 0.57454 0.57674 0.57903 0.58364 0.58849 0.59211 0.59250 0.59844 0.59936 0.60153 0.60363 0.60971 0.61240 0.61710 0.62014 0.62188 0.62418 0.62488 0.63408 0.63576 0.64460 0.64646 0.64805 0.64956 0.65212 0.65604 0.66226 0.66650 0.67042 0.67346 0.67965 0.68308 0.68911 0.70036 0.70115 0.70650 0.70785 0.71806 0.72439 0.72511 0.72782 0.73456 0.73528 0.74394 0.75227 0.75802 0.76187 0.76538 0.76706 0.77000 0.77652 0.78310 0.78835 0.79572 0.79745 0.80195 0.80939 0.81295 0.82315 0.82647 0.83318 0.83975 0.84541 0.84730 0.85927 0.86052 0.86798 0.87135 0.87567 0.88872 0.89012 0.89619 0.90609 0.91158 0.91624 0.92186 0.92409 0.93830 0.94577 0.95660 0.96163 0.96724 0.96949 0.98099 0.98631 0.99383 0.99885 1.00127 1.01784 1.02147 1.02414 1.02886 1.03740 1.04265 1.05452 1.05712 1.06310 1.07197 1.08430 1.08691 1.08998 1.09400 1.10246 1.10535 1.10842 1.11226 1.12288 1.12620 1.13642 1.14396 1.14626 1.14769 1.15252 1.15654 1.15973 1.16233 1.17105 1.17568 1.17933 1.18363 1.19095 1.19572 1.19863 1.20299 1.20775 1.20869 1.21343 1.21534 1.22661 1.22756 1.22933 1.23578 1.23770 1.24495 1.25040 1.25720 1.26077 1.26576 1.26978 1.27115 1.27403 1.27942 1.28272 1.28940 1.29304 1.29755 1.30224 1.30541 1.30955 1.31446 1.31661 1.31937 1.33348 1.33666 1.34023 1.34482 1.35026 1.35353 1.35917 1.36467 1.36910 1.37381 1.37595 1.38370 1.38531 1.39761 1.40380 1.40966 1.41139 1.41450 1.42052 1.42615 1.42937 1.43150 1.43880 1.44700 1.44954 1.45780 1.45993 1.47020 1.47194 1.47511 1.48254 1.49320 1.50706 1.51364 1.51554 1.51878 1.53003 1.53317 1.54541 1.55570 1.56481 1.57278 1.57940 1.58594 1.59277 1.59747 1.60474 1.60775 1.62048 1.63342 1.63702 1.64459 1.65128 1.65286 1.66279 1.66461 1.67254 1.67901 1.68950 1.69469 1.70626 1.70787 1.71555 1.71637 1.72428 1.73621 1.74656 1.74876 1.76310 1.77306 1.78680 1.79414 1.79928 1.81541 1.81833 1.83562 1.84018 1.86884 1.87065 1.88250 1.89556 1.90562 1.90990 1.91542 1.92439 1.94031 1.94878 1.95615 1.96598 1.96931 1.97590 1.98590 1.99362 1.99895 2.00959 2.02237 2.03068 2.03659 2.04253 2.05251 2.05737 2.06323 2.06848 2.08192 2.08718 2.08871 2.10161 2.11311 2.12365 2.12528 2.12715 2.13478 2.15797 2.15990 2.16484 2.18060 2.19471 2.19602 2.20446 2.21530 2.22388 2.22838 2.24171 2.24806 2.25691 2.26075 2.27008 2.28150 2.28288 2.30328 2.30765 2.31849 2.33604 2.34212 2.35719 2.37440 2.38195 2.39401 2.40411 2.41059 2.41769 2.42315 2.43622 2.44420 2.44776 2.45380 2.46287 2.48139 2.48898 2.49813 2.50529 2.52672 2.54406 2.54998 2.57147 2.57763 2.59520 2.60601 2.61465 2.63128 2.64821 2.65169 2.66149 2.67483 2.68674 2.68962 2.70479 2.71111 2.72941 2.74848 2.77206 2.77748 2.78763 2.79887 2.80284 2.80723 2.81398 2.81610 2.82435 2.83050 2.83879 2.83984 2.84522 2.84951 2.85666 2.86691 2.87115 2.87945 2.89159 2.89608 2.90165 2.90478 2.91289 2.91976 2.92801 2.92915 2.94212 2.94674 2.95380 2.96173 2.97159 2.98562 2.99243 2.99554 3.00609 3.01473 3.02399 3.02839 3.04186 3.05501 3.05648 3.06979 3.07663 3.08827 3.09637 3.11548 3.12755 3.14528 3.15241 3.15969 3.16646 3.17340 3.18116 3.18558 3.19201 3.20413 3.21414 3.22241 3.22892 3.23811 3.24201 3.24851 3.26451 3.27288 3.27966 3.28114 3.28700 3.29945 3.30471 3.31270 3.31766 3.33047 3.33647 3.34430 3.34788 3.35118 3.36062 3.36724 3.37159 3.39094 3.39216 3.39758 3.40938 3.41735 3.43053 3.43935 3.44571 3.46250 3.46906 3.48576 3.49154 3.50028 3.50397 3.51914 3.52406 3.53962 3.54738 3.55395 3.56961 3.57633 3.58484 3.59488 3.60081 3.60611 3.61602 3.63441 3.64029 3.64891 3.65712 3.66422 3.68303 3.68566 3.69094 3.69821 3.70940 3.71586 3.73143 3.74543 3.75345 3.76755 3.77539 3.78298 3.79343 3.79987 3.80718 3.82247 3.82755 3.84773 3.86415 3.86960 3.87585 3.89141 3.91549 3.93364 3.96152 3.97994 3.98644 3.99240 4.02144 4.03536 4.04851 4.08184 4.08394 4.10252 4.13006 4.13233 4.13733 4.14189 4.15599 4.17262 4.17315 4.18042 4.19229 4.20459 4.21832 4.22785 4.24122 4.24394 4.25628 4.25861 4.26319 4.27614 4.28297 4.29027 4.29219 4.30891 4.31535 4.33027 4.33489 4.34281 4.36318 4.36823 4.37688 4.38796 4.39523 4.40143 4.41163 4.42004 4.42605 4.43474 4.44548 4.45249 4.46308 4.47816 4.49482 4.50878 4.53346 4.53850 4.54599 4.54811 4.55775 4.57020 4.57537 4.58240 4.60136 4.61705 4.64767 4.66210 4.67703 4.69374 4.70350 4.71152 4.72178 4.73948 4.77875 4.78446 4.81586 4.82231 4.84891 4.87599 4.88093 4.91639 4.93128 4.93741 4.96926 4.98211 4.98424 4.99161 5.02329 5.04994 5.07647 5.15655 5.18164 5.19153 5.20541 5.24987 5.26506 5.27092 5.27953 5.30086 5.31802 5.33144 5.33887 5.36443 5.38980 5.41774 5.44899 5.45239 5.48880 5.51321 5.54696 5.57830 5.61780 5.62921 5.69910 5.71407 5.78668 5.79981 5.81203 5.85046 5.86771 5.88449 5.89733 5.93171 5.93666 5.95368 5.96878 5.98091 5.99180 6.00157 6.01792 6.07169 6.19968 6.21917 6.29743 6.47292 6.58456 6.60950 7.03571 7.09062 7.09804 7.10743 7.11454 7.12942 7.13015 7.14970 7.16555 7.18335 7.18893 7.20188 7.21629 7.23405 7.23854 7.26679 7.27819 7.29300 7.29908 7.32000 7.32525 7.32618 7.35815 7.36832 7.38147 7.40514 7.41143 7.42076 7.42768 7.43371 7.44227 7.44744 7.45786 7.46412 7.46627 7.48437 7.49278 7.52762 7.53722 7.56082 7.59168 7.62374 7.63256 7.64089 7.64641 7.65519 7.67648 7.68980 7.73211 7.78922 7.83909 7.85317 7.85996 7.86382 7.87831 7.88244 7.89545 7.90112 7.90643 7.94564 7.96356 7.97336 7.98683 7.99563 8.01982 8.04567 8.06439 8.10238 8.10819 8.20349 8.26414 8.27555 8.28722 8.29258 8.34634 8.35697 8.40208 8.42110 8.46044 8.46437 8.49427 8.51903 8.67372 8.91391 8.93697 9.36338 9.38574 10.02693 10.16751 10.36990 10.39643 10.48871 10.52430 10.66616 10.70358 11.00466 11.11112 11.27133 11.66327 14.50174 14.55412 14.56135 14.89057 15.12057 24.01094 24.03319 24.45610 24.53782 24.92730 24.95360 24.96187 24.96591 25.08222 25.20029 25.34222 25.36666 25.40157 25.40867 25.54629 25.78227 25.79340 26.04495 26.39189 26.98685 27.25911 28.14141 28.61186 36.27206 36.34613 50.33192 216.03803 216.21090 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 -0.751676 -0.377193 -0.794079 -1.015715 -0.986042 0.548843 0.808315 0.854077 0.750522 -0.433096 -0.143202 0.643104 -0.294183 0.282122 -0.016144 -0.954406 -0.435501 -0.357614 -0.488750 0.618684 -0.331797 0.645963 0.173099 0.184407 0.167120 0.291401 0.222307 0.201187 0.168555 0.164628 0.160724 0.159405 0.161249 0.173689 -0.00000 -0.3830 -5.4810 2.4029 5.9968 -157.5706 -135.8983 -139.6118 14.1034 -0.6601 -8.1880 -13.2104 8.4619 4.7484 14.1034 -0.6601 -8.1880 -29.2408 -85.8921 18.1194 -9.0738 -37.8905 17.5345 11.9859 -25.5638 -18.0673 -6.3652 -6045.7072 -3384.5773 -1118.2038 73.8974 -77.7710 172.2016 -69.4511 -26.9237 -22.6535 -1344.3139 -1144.3462 -721.2248 -32.6984 27.8815 55.9835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.534074 RMSD=3.850e-09 Dipole=0.3758434,2.1731994,0.838086 Quadrupole=-8.3515346,5.5050584,2.8464762,11.9764824,1.9656726,4.4856665 PG=C01 [X(C17H12Cl2N2O1)] 0 0.1833490265 0.7670251012 -2.169868857 0 -5.2608604951 0.2498261969 0.4336358125 0 1.0953412939 -0.3530810611 2.2294933221 0 2.8966366263 -2.5768437948 -1.3257996744 0 1.6891779577 -3.8443789368 0.2917886125 0 0.8070883163 -0.2043803995 0.8215297795 0 -0.7286168218 -0.1327005191 0.6661184079 0 1.4573334745 1.0894804137 0.2776675071 0 1.4367128053 -1.4576124312 0.2102128397 0 -1.3783037775 1.0085093428 1.1525757126 0 -1.5006195522 -1.1476536676 0.1001693327 0 1.2182695258 1.6084828718 -1.0043622733 0 2.3315009575 1.8144712203 1.0954508903 0 2.3483132176 -1.4529731786 -0.8392066163 0 1.1554188845 -2.7112435771 0.7587957994 0 -2.762186934 1.1342128166 1.0929941901 0 -2.8885466788 -1.0390961159 0.027921416 0 1.800673833 2.7939950347 -1.4441371629 0 2.9237095575 3.0012319177 0.6715839795 0 -3.5029579851 0.1018576076 0.5271539295 0 2.6546415664 3.4975819896 -0.6002014022 0 2.5292110606 -3.7159059981 -0.7401571685 0 -0.8026052176 1.8218854625 1.5811866409 0 -1.0403842724 -2.0303758108 -0.321880578 0 2.5489809575 1.4392776237 2.0857445013 0 0.6252829146 0.3322230673 2.7242365542 0 2.6701007827 -0.5311411783 -1.3054874913 0 0.4811665112 -2.8020243104 1.601666937 0 -3.2506419844 2.0222042229 1.4733467518 0 -3.4755502296 -1.8306990702 -0.4197682139 0 1.5876370562 3.1580288715 -2.4411583429 0 3.5921450358 3.533463097 1.3379756735 0 3.1053469201 4.4215080094 -0.9427706591 0 2.9608034618 -4.6293574962 -1.1334568987