Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF37 water EM64L-G16RevC.01 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4011,2.3819,1.7771;-1.9918,.1163,-2.0751;-4.3381,-2.1205,-1.3564;-.8524,-1.1147,1.5487;-2.5257,-3.4212,-1.4157;-.9386,.6753,-1.4124;-3.6128,.7322,-.3252;-3.3767,-.3693,.5088;-3.1825,.8092,-1.7682;-4.3273,1.8183,.1743;-3.8634,-.3376,1.8165;-2.6136,-1.5663,.0824;-4.8167,1.8316,1.4707;-4.58,.7456,2.2996;-3.1186,-2.4635,-.9563;-1.4254,-1.879,.6301;3.686,.7009,-.1721;.15,.0089,-1.5198;2.525,.1317,-.8505;1.2752,.6126,-.8172;4.9524,.1986,-.4807;3.6001,1.7279,.7735;.341,-1.2596,-2.2859;6.0976,.707,.1099;4.7337,2.244,1.3741;5.9787,1.732,1.0336;-4.926,-2.8797,-2.4113;.3983,-1.5754,2.0556;-3.9393,.3601,-2.4149;-3.0956,1.8596,-2.0634;-4.4973,2.6746,-.4681;-3.6874,-1.1893,2.4618;-5.3705,2.6885,1.8314;-4.9496,.7395,3.3166;-.8875,-2.7738,.3274;2.737,-.7527,-1.4421;1.0408,1.5108,-.2563;5.0466,-.6029,-1.203;2.6385,2.135,1.058;.8457,-2.0037,-1.6699;-.5888,-1.6909,-2.6418;.9786,-1.0787,-3.1535;7.0675,.3056,-.1499;4.6455,3.0375,2.1037;-4.3219,-2.8408,-3.3176;-5.8906,-2.4199,-2.6065;-5.0782,-3.9192,-2.1211;1.1165,-1.739,1.2509;.2734,-2.4981,2.624;.7763,-.7988,2.7151; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605256/Gau-18542.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605256/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CON #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 enoxystrobin CONF37 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7316 1.3641 1.4115 1.3285 1.4265 1.3253 1.426 1.2164 1.2809 1.4016 1.5076 1.3928 1.3957 1.4822 1.0921 1.0945 1.3857 1.0839 1.3857 1.0829 1.4625 1.3452 1.3866 1.0822 1.0821 1.0871 1.4602 1.3969 1.3987 1.4574 1.4942 1.3395 1.085 1.0846 1.3851 1.0831 1.3828 1.0822 1.0899 1.085 1.0918 1.3849 1.0814 1.3885 1.0815 1.0899 1.0863 1.0899 1.091 1.091 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1514 117.6211 116.0656 113.7176 124.167 119.064 116.7326 118.7509 123.3795 117.8617 115.0718 104.7093 110.2099 110.3656 109.258 106.8591 121.6149 118.9429 119.4412 121.6487 118.9357 119.4089 121.4649 121.69 116.845 119.4381 120.0106 120.5489 119.4784 119.9955 120.5261 122.476 111.8678 125.6549 122.0149 116.9808 121.0024 118.5591 123.4702 117.9706 113.5946 126.3922 120.0076 126.1844 114.5672 119.2381 124.0339 115.1815 120.7801 121.5605 119.4871 118.9512 121.1532 120.5638 118.2819 110.4298 113.339 109.9649 108.1064 106.9658 107.797 119.0143 120.1941 120.7916 119.4007 119.9938 120.6054 119.5809 119.5255 120.8934 111.5615 105.879 111.6083 109.128 109.4421 109.1177 111.3262 110.9745 106.8572 109.44 109.0228 109.1495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 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 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 172.4586 -64.2293 174.4354 59.8433 -3.1234 177.2823 -59.3964 -177.9981 63.3873 179.2107 -1.2875 55.5852 -66.5761 174.5263 179.6653 0.5373 -177.9467 3.0921 -0.216 -179.1772 -31.8728 86.336 -156.4455 150.3481 -91.4431 25.7754 -0.4327 179.1928 177.4651 -2.9094 0.617 179.6715 179.6359 -1.3097 -66.337 113.613 114.6931 -65.3568 0.6892 -179.8704 -178.9345 0.506 -0.3667 179.6685 -179.4168 0.6184 -4.7351 175.6861 175.3125 -4.2663 -2.1373 178.3806 177.8149 -1.6671 -0.2858 179.6789 -179.7231 0.2415 -170.0198 8.7988 9.8865 -171.2948 178.9708 -0.631 -0.9407 179.4574 -179.122 1.2734 0.7849 -178.8197 -176.226 3.0075 2.9633 -177.8031 -130.9366 -9.4758 111.2488 49.9862 171.4471 -67.8284 179.6678 0.4752 0.8991 -178.2935 0.3963 -179.6236 -179.9998 -0.0197 -0.0932 -179.9382 179.5202 -0.3248 -179.8042 0.3305 0.2159 -179.6495 179.6547 -0.4799 -0.5012 179.3642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2679.8336431245 50 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= 756 RedAO= T EigKep= 1.29D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.91D-07 NBFU= 750 Berny optimization. local minimum Step number 43 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00084 0.00262 0.00355 0.00705 0.01013 0.01342 0.01445 0.01612 0.01714 0.01777 0.01871 0.01919 0.02069 0.02144 0.02159 0.02207 0.02216 0.02224 0.02227 0.02252 0.02264 0.02268 0.02270 0.02273 0.02280 0.02289 0.02303 0.02452 0.02575 0.02626 0.02790 0.03074 0.03110 0.03637 0.03964 0.05671 0.06599 0.07208 0.07404 0.07570 0.08077 0.10152 0.10244 0.10652 0.10729 0.10870 0.12170 0.12973 0.13553 0.15143 0.15496 0.15933 0.15952 0.15977 0.15995 0.15998 0.16000 0.16001 0.16002 0.16007 0.16011 0.16032 0.16038 0.16088 0.16109 0.16171 0.16237 0.16856 0.19107 0.20270 0.21930 0.22002 0.22417 0.22530 0.22854 0.23251 0.23667 0.24208 0.24608 0.24673 0.24812 0.24912 0.25047 0.25130 0.25244 0.25746 0.26177 0.27504 0.29034 0.31125 0.31880 0.32454 0.32972 0.34116 0.34131 0.34395 0.34620 0.34742 0.34764 0.34808 0.34825 0.34873 0.35031 0.35126 0.35221 0.35266 0.35410 0.35549 0.35578 0.35636 0.35645 0.35731 0.35749 0.35771 0.35814 0.35842 0.36025 0.36510 0.37922 0.39769 0.41096 0.41346 0.42439 0.42626 0.43042 0.43284 0.44820 0.46231 0.46768 0.47286 0.47425 0.47595 0.48098 0.48215 0.49001 0.55074 0.57009 0.57919 0.60399 0.65514 0.85740 0.91591 0.99149 -8.15920596e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33781 2.65160 2.71028 2.54791 2.73021 2.52865 2.73421 2.31878 2.44416 2.66491 2.86387 2.64407 2.65017 2.81590 2.06414 2.06690 2.63199 2.05091 2.63039 2.04873 2.77211 2.55413 2.63319 2.04878 2.04873 2.05175 2.76727 2.65594 2.65975 2.75675 2.83778 2.54404 2.05176 2.05082 2.63025 2.04947 2.62440 2.04686 2.06373 2.05205 2.06757 2.62642 2.04583 2.63399 2.04594 2.06164 2.05549 2.06127 2.06216 2.06409 2.05579 1.91822 2.03753 2.02002 1.97270 2.16367 2.07660 2.04245 2.07381 2.15198 2.05716 2.00910 1.80461 1.90970 1.92711 1.91428 1.89386 2.12242 2.07521 2.08553 2.12247 2.07028 2.09040 2.12174 2.13204 2.02930 2.08561 2.09451 2.10300 2.08532 2.09421 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-0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 3.33780 2.65156 2.71027 2.54790 2.73021 2.52863 2.73423 2.31878 2.44414 2.66490 2.86386 2.64407 2.65016 2.81590 2.06414 2.06690 2.63198 2.05090 2.63038 2.04873 2.77210 2.55413 2.63319 2.04878 2.04873 2.05175 2.76729 2.65594 2.65976 2.75677 2.83778 2.54404 2.05176 2.05081 2.63025 2.04947 2.62439 2.04686 2.06373 2.05205 2.06756 2.62641 2.04583 2.63398 2.04594 2.06164 2.05549 2.06127 2.06215 2.06409 2.05579 1.91822 2.03754 2.02003 1.97270 2.16367 2.07660 2.04245 2.07381 2.15197 2.05716 2.00910 1.80462 1.90970 1.92711 1.91428 1.89384 2.12242 2.07520 2.08554 2.12247 2.07028 2.09040 2.12174 2.13202 2.02931 2.08561 2.09451 2.10299 2.08532 2.09421 2.10365 2.12787 1.95510 2.20021 2.13665 2.03541 2.11092 2.06937 2.15535 2.05842 1.98528 2.19112 2.10673 2.20627 1.99783 2.07903 2.16960 2.00639 2.10666 2.12224 2.08377 2.07717 2.11507 2.10158 2.06653 1.92014 1.95448 1.91155 1.89886 1.87451 1.90245 2.07208 2.10486 2.10625 2.07927 2.10248 2.10142 2.08343 2.08048 2.11928 1.92374 1.83827 1.92848 1.92626 1.91979 1.92602 1.92479 1.91808 1.84994 1.92993 1.91748 1.92212 2.91634 -1.07421 3.10573 1.09047 -0.07025 3.07096 -1.03619 -3.11393 1.08934 -3.11485 0.00530 0.96376 -1.16828 3.03835 -3.11241 0.01757 -3.11677 0.04890 -0.00899 -3.12651 -0.60728 1.42746 -2.76954 2.56752 -1.68092 0.40526 -0.00541 3.12824 3.10470 -0.04484 0.01570 -3.13553 3.13453 -0.01670 -1.08471 2.04013 2.08074 -1.07760 0.01348 -3.14007 -3.12013 0.00951 -0.00777 3.13516 -3.13961 0.00331 -0.11386 3.02732 3.04354 -0.09846 -0.04306 3.12089 3.08262 -0.03662 -0.00683 3.13342 -3.13641 0.00384 -3.10166 0.05159 0.05024 -3.07969 -3.13543 0.00684 -0.00357 3.13870 3.13502 -0.00184 0.00368 -3.13318 3.10139 -0.00516 -0.02922 -3.13577 -2.21857 -0.10457 2.00805 0.91066 3.02466 -1.14590 -3.08926 0.01538 0.04019 -3.13836 0.00150 -3.14120 -3.14077 -0.00029 -0.00173 -3.14001 3.13522 -0.00306 3.13944 0.00058 -0.00104 -3.13990 -3.13933 -0.00046 -0.00105 3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.001733 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.671548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.4032 1.4342 1.3483 1.4448 1.3381 1.4469 1.227 1.2934 1.4102 1.5155 1.3992 1.4024 1.4901 1.0923 1.0938 1.3928 1.0853 1.3919 1.0841 1.4669 1.3516 1.3934 1.0842 1.0841 1.0857 1.4644 1.4055 1.4075 1.4588 1.5017 1.3462 1.0857 1.0852 1.3919 1.0845 1.3888 1.0831 1.0921 1.0859 1.0941 1.3898 1.0826 1.3938 1.0827 1.091 1.0877 1.0908 1.0912 1.0923 1.0879 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.906 116.7418 115.7386 113.0275 123.9693 118.9806 117.0235 118.8204 123.2991 117.8667 115.1128 103.3963 109.4178 110.4151 109.6803 108.5099 121.6057 118.9006 119.4922 121.6087 118.6182 119.7708 121.5667 122.1567 116.2702 119.4968 120.0068 120.4928 119.4799 119.9896 120.5304 121.9177 112.0196 126.0627 122.4213 116.6198 120.9474 118.5676 123.4909 117.939 113.7489 125.5422 120.7055 126.4087 114.4682 119.1199 124.3072 114.9593 120.7028 121.5955 119.3911 119.0134 121.1848 120.4102 118.4045 110.016 111.983 109.5233 108.7973 107.4024 109.0027 118.7214 120.5996 120.679 119.1339 120.4632 120.4026 119.372 119.2027 121.4251 110.2214 105.3248 110.4938 110.3668 109.996 110.3531 110.2815 109.8989 105.9934 110.5769 109.8633 110.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 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 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 167.0864 -61.54 177.9534 62.4868 -4.0275 175.9503 -59.3773 -178.4228 62.4063 -178.4664 0.3099 55.2459 -66.9119 174.1104 -178.3276 1.0069 -178.5804 2.799 -0.5158 -179.1364 -34.7956 81.7859 -158.6839 147.1049 -96.3136 23.2166 -0.31 179.2349 177.8882 -2.5669 0.9 -179.6527 179.5959 -0.9569 -62.1416 116.9008 119.2254 -61.7321 0.7728 -179.9123 -178.7694 0.5455 -0.445 179.631 -179.886 0.19 -6.531 173.4457 174.3731 -5.6503 -2.4654 178.8102 176.6247 -2.0997 -0.3921 179.5315 -179.7036 0.22 -177.6848 2.982 2.908 -176.4252 -179.6464 0.3927 -0.206 179.8331 179.6226 -0.1052 0.2119 -179.5159 177.6944 -0.2957 -1.6758 -179.6659 -127.1255 -6.0024 115.0417 52.1659 173.289 -65.6668 -176.996 0.8847 2.3092 -179.8101 0.0869 -179.9778 -179.952 -0.0167 -0.0997 -179.9085 179.6334 -0.1754 179.875 0.0326 -0.0603 -179.9026 -179.8687 -0.0262 -0.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576514459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4011,2.3819,1.7771;-1.9918,.1163,-2.0751;-4.3381,-2.1205,-1.3564;-.8524,-1.1147,1.5487;-2.5257,-3.4212,-1.4157;-.9386,.6753,-1.4124;-3.6128,.7322,-.3253;-3.3767,-.3693,.5088;-3.1826,.8092,-1.7682;-4.3273,1.8183,.1743;-3.8634,-.3376,1.8165;-2.6136,-1.5663,.0824;-4.8167,1.8316,1.4707;-4.5801,.7455,2.2996;-3.1186,-2.4635,-.9563;-1.4254,-1.879,.6301;3.686,.7009,-.1721;.15,.0089,-1.5198;2.525,.1317,-.8505;1.2752,.6126,-.8172;4.9524,.1987,-.4807;3.6001,1.7279,.7735;.341,-1.2596,-2.2859;6.0976,.707,.1099;4.7337,2.244,1.3741;5.9787,1.732,1.0336;-4.926,-2.8797,-2.4113;.3983,-1.5753,2.0556;-3.9393,.3601,-2.4149;-3.0956,1.8596,-2.0634;-4.4973,2.6746,-.4681;-3.6874,-1.1893,2.4618;-5.3705,2.6885,1.8314;-4.9496,.7395,3.3166;-.8875,-2.7738,.3274;2.737,-.7527,-1.4421;1.0408,1.5108,-.2563;5.0466,-.603,-1.203;2.6385,2.135,1.058;.8457,-2.0037,-1.6699;-.5888,-1.6909,-2.6418;.9786,-1.0787,-3.1535;7.0675,.3056,-.1499;4.6455,3.0375,2.1037;-4.3219,-2.8408,-3.3176;-5.8906,-2.4199,-2.6065;-5.0782,-3.9192,-2.1211;1.1166,-1.739,1.2509;.2734,-2.4981,2.624;.7763,-.7989,2.7151; 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.9193,.88,.2651;-2.2494,-.7855,-1.7574;-4.8288,-1.0654,.2867;-.6541,.4396,1.8059;-3.4022,-2.5774,1.1538;-.9576,-.2416,-1.6935;-3.279,1.3237,-.9269;-3.0972,1.0729,.4488;-3.2061,.2553,-1.9993;-3.5842,2.6238,-1.3445;-3.2179,2.139,1.3521;-2.7519,-.2689,.9972;-3.7182,3.67,-.435;-3.5294,3.4262,.9239;-3.65,-1.4178,.8382;-1.5915,-.5024,1.6497;3.6666,-.626,-.4148;-.0833,-1.0685,-1.2193;2.3178,-1.1643,-.603;1.2583,-.5062,-1.1098;4.6663,-1.4776,.0857;4.017,.7075,-.6976;-.3605,-2.4803,-.7893;5.9674,-1.0302,.2958;5.3106,1.1697,-.4937;6.2743,.2931,.0019;-5.7578,-2.1342,.0002;.5464,.0228,2.4977;-4.1542,-.2829,-2.066;-3.0013,.7194,-2.9683;-3.7114,2.8179,-2.4047;-3.0719,1.9436,2.4084;-3.9566,4.6674,-.7871;-3.6221,4.2299,1.6457;-1.3682,-1.4834,2.0581;2.1957,-2.1942,-.2816;1.3521,.5228,-1.4417;4.4214,-2.5092,.3142;3.2761,1.4004,-1.0774;.0041,-2.6397,.2277;-1.4204,-2.7145,-.8217;.1776,-3.1738,-1.4423;6.7251,-1.7003,.6818;5.567,2.1983,-.7138;-5.3091,-2.8486,-.6916;-6.618,-1.652,-.4587;-6.0527,-2.6407,.9201;.9855,-.8455,2.0038;.3144,-.2052,3.5404;1.2321,.8656,2.4424; 0.3262252 0.0694714 0.0651253 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= 765 756 761 765 765 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 758 758 758 758 758 MxSgAt= 50 MxSgA2= 50. 1 2.12916741e-02 -1.88103391e-01 3.62272830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 0.012360689 0.005634597 0.006664641 -0.006581268 -0.012524907 -0.013461070 -0.010986790 0.008177923 -0.000140000 -0.001019032 0.008076815 0.005045223 0.008280495 -0.014416498 -0.008033992 0.003300856 0.013868001 0.008609410 -0.000286010 0.000972057 -0.001647590 0.000001174 -0.001127412 -0.000180490 -0.011453388 0.006443997 -0.001543728 -0.001159551 0.004082635 -0.002527313 0.000022169 -0.003395548 0.004080150 -0.001286805 -0.000529458 -0.000884208 -0.002567843 0.004212747 0.001401891 -0.001612491 -0.000466620 0.004729245 0.005240297 0.007302627 0.009599169 -0.001154891 -0.008351786 -0.005278531 -0.003802056 -0.002046938 -0.002119045 0.013320498 -0.003092609 0.001463245 0.003862624 -0.002381263 -0.000587736 -0.003736702 0.001615557 -0.000029806 0.002031557 -0.003927357 -0.003014662 -0.004202261 0.003118465 0.002260129 -0.001414554 -0.005001225 -0.003062202 0.004257606 -0.002795899 -0.001981165 -0.001676984 0.003841796 0.003291712 -0.006130613 -0.002771311 -0.003237589 -0.006747226 -0.005047901 -0.008594192 0.011244388 -0.002697090 0.004682696 0.000151060 -0.002470737 -0.000021403 0.001747543 0.000150164 -0.000147184 -0.000127254 0.000866005 -0.000703517 0.000955752 -0.000983661 0.000195625 -0.000735334 0.001171354 0.000553697 -0.000517916 -0.000045248 0.001438295 0.000056114 0.000654679 0.000106773 0.000275461 -0.000333092 -0.000190865 -0.000372592 0.000306174 0.000318911 -0.000058028 -0.000768766 -0.000722634 -0.000832788 -0.000004391 -0.000066379 0.000642146 -0.000485110 0.001532482 -0.002636533 0.001128107 0.000782094 0.001469730 0.001141239 -0.001124951 0.001209907 0.000050297 0.000134547 0.000635809 0.000755892 0.000771130 0.002614576 0.000713658 0.000272292 -0.001178351 0.001436646 0.000605841 0.001412210 -0.000913080 0.001895719 -0.000391416 0.000534317 -0.002170986 -0.001958732 -0.001346754 0.000531179 -0.000465249 0.001668908 0.000505143 0.014416498 0.004396964 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.77992256282 -1667.77992728199 -0.000004719168 -1667.77992731418 -0.000000032191 -1667.77992732423 -0.000000010049 -1667.77992732588 -0.000000001658 -1667.77992732607 -0.000000000190 -1667.77992732629 -0.000000000216 -1667.77992732628 0.000000000011 -1667.77992733 8 1.661615383975e+03 -9.265644486298e+03 3.258481759780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT642701.400S 2022-04-30T08:23:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H 0.348833 0.191434 -0.075290 -0.009481 -0.397197 -0.411424 0.254586 -0.022617 -0.418732 -0.073140 0.009845 0.170950 -0.150337 -0.441919 -0.099338 -0.485777 0.936498 -0.029469 0.231193 -0.607243 -0.130717 -0.926691 -0.872529 -0.519783 -0.670121 0.766434 -0.233663 -0.256431 0.219413 0.176760 0.156504 0.153046 0.162092 0.162939 0.190590 0.171873 0.163678 0.166914 0.171929 0.194877 0.187695 0.196198 0.181847 0.180935 0.182761 0.181450 0.179640 0.180721 0.179231 0.181033 -0.00000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11399 -14.36225 -10.30988 -10.24780 -10.24283 -10.22301 -10.22298 -10.21825 -10.21690 -10.19600 -10.19316 -10.18959 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1.91319 1.91570 1.92177 1.92685 1.93986 1.94607 1.95134 1.95780 1.96312 1.97125 1.97825 1.98253 1.98729 1.99488 2.00082 2.01133 2.02786 2.03962 2.04870 2.05555 2.05656 2.05840 2.07257 2.07618 2.08930 2.09439 2.09911 2.11734 2.11886 2.13727 2.14173 2.15119 2.15935 2.16335 2.17768 2.18817 2.20246 2.21366 2.22467 2.23202 2.24059 2.24864 2.25460 2.26510 2.27219 2.28166 2.29327 2.30563 2.31967 2.32140 2.34740 2.36404 2.36851 2.38975 2.40557 2.41290 2.41419 2.42732 2.43526 2.44620 2.46314 2.46795 2.49092 2.50343 2.50858 2.52025 2.52905 2.53591 2.53926 2.54046 2.55800 2.56713 2.57609 2.58442 2.59433 2.61180 2.61324 2.61809 2.62669 2.63180 2.63701 2.65175 2.65469 2.66379 2.66752 2.67480 2.68662 2.69874 2.70680 2.71286 2.71737 2.72180 2.73190 2.73748 2.74044 2.75398 2.75888 2.76157 2.76923 2.77752 2.78109 2.78572 2.78893 2.79286 2.79891 2.80729 2.81582 2.82272 2.83428 2.84136 2.84724 2.85608 2.86250 2.86500 2.86596 2.88111 2.88615 2.89803 2.90961 2.91967 2.93192 2.93974 2.94853 2.95095 2.97034 2.98572 3.00072 3.01523 3.02696 3.03404 3.04772 3.05422 3.06582 3.07728 3.08736 3.09251 3.11205 3.12027 3.13175 3.13461 3.14097 3.15905 3.18822 3.19489 3.20540 3.21700 3.22491 3.23399 3.24183 3.25362 3.25794 3.29621 3.32718 3.34643 3.35679 3.36739 3.37729 3.40590 3.42495 3.43906 3.44535 3.46380 3.50189 3.55207 3.55939 3.58202 3.58956 3.60336 3.60494 3.61609 3.66281 3.66870 3.76560 3.79795 3.79910 3.80888 3.81880 3.82973 3.85158 3.85655 3.86619 3.88718 3.94742 4.00042 4.01633 4.03080 4.04368 4.04517 4.06912 4.08132 4.10028 4.12688 4.14481 4.14925 4.17366 4.20422 4.30942 4.33619 4.36349 4.40297 4.42971 4.58705 4.79628 4.83299 4.85682 5.07182 5.09798 5.11020 5.18938 5.24317 5.40824 5.42889 5.50350 5.64321 5.77241 5.79507 5.89314 9.77264 23.55637 23.63857 23.76899 23.82120 23.86280 23.88519 23.91769 23.92592 23.93470 23.94461 23.94497 23.97192 23.99287 24.02375 24.02715 24.05768 24.09703 24.09727 24.16877 24.18382 24.21289 24.22609 25.82220 26.12279 26.58822 35.59331 49.91527 49.94997 49.98086 50.04745 215.76356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H 0.355542 0.159272 -0.086052 -0.012036 -0.391770 -0.399116 0.319865 -0.080698 -0.434774 -0.103260 0.035083 0.398982 -0.158973 -0.435530 -0.198671 -0.598717 1.336710 -0.084664 0.195923 -0.581850 -0.514632 -0.813359 -0.840106 -0.580370 -0.828771 0.845047 -0.226458 -0.250654 0.224228 0.177763 0.158350 0.155148 0.164198 0.165072 0.195692 0.171622 0.166196 0.169969 0.177127 0.196282 0.187321 0.196152 0.185497 0.184300 0.183051 0.183027 0.180460 0.187761 0.182402 0.182418 -0.00000 1.75232135e-01 -2.50838980e-01 5.05450816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4454 -0.6376 1.2847 1.5018 -180.0873 -163.7766 -164.9864 -12.6771 11.9091 -0.9453 -10.4706 5.8402 4.6304 -12.6771 11.9091 -0.9453 -314.2610 29.8474 34.1857 17.4105 -67.5748 -39.7434 -32.0285 12.6010 -16.4408 -27.8642 -18034.2828 -2801.2464 -1506.2841 85.1083 284.0370 -155.8581 50.3073 67.9531 -17.8934 -3086.5006 -3117.7205 -735.4110 -48.2253 72.3258 -27.2510 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7799273 5.009E-9 2.054E-5 -0.5942771,-2.2521251,2.8464022,-14.1520222,-1.3769565,-2.105724 C01 [X(C22H22Cl1N1O4)] 0.2678769 -0.4790433 0.2187842 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2743,2.3042,2.0624;-2.0814,.1186,-2.1757;-4.3531,-2.1242,-1.3276;-.7101,-1.1544,1.4633;-2.5058,-3.4006,-1.5048;-.9992,.7548,-1.5488;-3.6264,.7093,-.3149;-3.3038,-.3754,.5265;-3.309,.7557,-1.796;-4.3155,1.8022,.2221;-3.6755,-.317,1.8775;-2.5569,-1.5779,.061;-4.6939,1.8397,1.562;-4.3676,.7732,2.3972;-3.0939,-2.4595,-.9812;-1.3439,-1.9081,.5574;3.6037,.7291,-.1426;.101,.0797,-1.6305;2.4586,.1695,-.8636;1.228,.7086,-.9505;4.8325,.0494,-.2017;3.5394,1.91,.6205;.2661,-1.2389,-2.3297;5.9595,.5209,.4653;4.6545,2.394,1.2919;5.8557,1.6922,1.2064;-4.9497,-2.8704,-2.4114;.5962,-1.6258,1.8696;-4.0643,.2089,-2.3648;-3.3008,1.7944,-2.1386;-4.5521,2.6418,-.4236;-3.4208,-1.1502,2.5227;-5.2285,2.6992,1.9506;-4.6473,.7882,3.4446;-.8255,-2.7996,.2177;2.6561,-.7782,-1.3552;1.0032,1.6562,-.4717;4.9079,-.8645,-.7807;2.6105,2.4615,.7;.7173,-1.9673,-1.6525;-.6816,-1.632,-2.6853;.9438,-1.1194,-3.1803;6.8982,-.0154,.4084;4.5915,3.3029,1.8768;-4.3537,-2.7596,-3.3185;-5.9365,-2.4347,-2.5513;-5.0347,-3.9253,-2.1474;1.2383,-1.7591,.9974;.4981,-2.5635,2.421;1.0062,-.8526,2.5157; Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF37 water EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2743,2.3042,2.0624;-2.0814,.1186,-2.1757;-4.3531,-2.1242,-1.3276;-.7101,-1.1544,1.4633;-2.5058,-3.4006,-1.5048;-.9992,.7548,-1.5488;-3.6264,.7093,-.3149;-3.3038,-.3754,.5265;-3.309,.7557,-1.796;-4.3155,1.8022,.2221;-3.6755,-.317,1.8775;-2.5569,-1.5779,.061;-4.6939,1.8397,1.562;-4.3676,.7732,2.3972;-3.0939,-2.4595,-.9812;-1.3439,-1.9081,.5574;3.6037,.7291,-.1426;.101,.0797,-1.6304;2.4586,.1695,-.8636;1.228,.7086,-.9505;4.8325,.0494,-.2017;3.5394,1.91,.6205;.2661,-1.2389,-2.3297;5.9595,.5209,.4653;4.6545,2.394,1.2919;5.8557,1.6922,1.2064;-4.9497,-2.8704,-2.4114;.5962,-1.6258,1.8696;-4.0643,.2089,-2.3648;-3.3008,1.7944,-2.1386;-4.5521,2.6418,-.4236;-3.4208,-1.1502,2.5227;-5.2285,2.6992,1.9506;-4.6473,.7882,3.4446;-.8255,-2.7996,.2177;2.6561,-.7782,-1.3552;1.0032,1.6562,-.4717;4.9079,-.8645,-.7807;2.6105,2.4615,.7;.7173,-1.9673,-1.6525;-.6816,-1.632,-2.6853;.9438,-1.1194,-3.1803;6.8982,-.0154,.4084;4.5915,3.3029,1.8768;-4.3537,-2.7596,-3.3185;-5.9365,-2.4347,-2.5513;-5.0347,-3.9253,-2.1474;1.2383,-1.7591,.9974;.4981,-2.5635,2.421;1.0062,-.8526,2.5157; Optimization enoxystrobin CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CONF37/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.4032 1.4342 1.3483 1.4448 1.3381 1.4469 1.227 1.2934 1.4102 1.5155 1.3992 1.4024 1.4901 1.0923 1.0938 1.3928 1.0853 1.3919 1.0841 1.4669 1.3516 1.3934 1.0842 1.0841 1.0857 1.4644 1.4055 1.4075 1.4588 1.5017 1.3462 1.0857 1.0852 1.3919 1.0845 1.3888 1.0831 1.0921 1.0859 1.0941 1.3898 1.0826 1.3938 1.0827 1.091 1.0877 1.0908 1.0912 1.0923 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.906 116.7418 115.7386 113.0275 123.9693 118.9806 117.0235 118.8204 123.2991 117.8667 115.1128 103.3963 109.4178 110.4151 109.6803 108.5099 121.6057 118.9006 119.4922 121.6087 118.6182 119.7708 121.5667 122.1567 116.2702 119.4968 120.0068 120.4928 119.4799 119.9896 120.5304 121.9177 112.0196 126.0627 122.4213 116.6198 120.9474 118.5676 123.4909 117.939 113.7489 125.5422 120.7055 126.4087 114.4682 119.1199 124.3072 114.9593 120.7028 121.5955 119.3911 119.0134 121.1848 120.4102 118.4045 110.016 111.983 109.5233 108.7973 107.4024 109.0027 118.7214 120.5996 120.679 119.1339 120.4632 120.4026 119.372 119.2027 121.4251 110.2214 105.3248 110.4938 110.3668 109.996 110.3531 110.2815 109.8989 105.9934 110.5769 109.8633 110.1289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 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 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 167.0864 -61.54 177.9534 62.4868 -4.0275 175.9503 -59.3773 -178.4228 62.4063 -178.4664 0.3099 55.2459 -66.9119 174.1104 -178.3276 1.0069 -178.5804 2.799 -0.5158 -179.1364 -34.7956 81.7859 -158.6839 147.1049 -96.3136 23.2166 -0.31 179.2349 177.8882 -2.5669 0.9 -179.6527 179.5959 -0.9569 -62.1416 116.9008 119.2254 -61.7321 0.7728 -179.9123 -178.7694 0.5455 -0.445 179.631 -179.886 0.19 -6.531 173.4457 174.3731 -5.6503 -2.4654 178.8102 176.6247 -2.0997 -0.3921 179.5315 -179.7036 0.22 -177.6848 2.982 2.908 -176.4252 -179.6464 0.3927 -0.206 179.8331 179.6226 -0.1052 0.2119 -179.5159 177.6944 -0.2957 -1.6758 -179.6659 -127.1255 -6.0024 115.0417 52.1659 173.289 -65.6668 -176.996 0.8847 2.3092 -179.8101 0.0869 -179.9778 -179.952 -0.0167 -0.0997 -179.9085 179.6334 -0.1754 179.875 0.0326 -0.0603 -179.9026 -179.8687 -0.0262 -0.0598 179.7827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00079 0.00228 0.00331 0.00409 0.00667 0.00726 0.01021 0.01363 0.01519 0.01543 0.01656 0.01726 0.01733 0.01757 0.01781 0.01976 0.01989 0.02098 0.02177 0.02183 0.02239 0.02268 0.02440 0.02467 0.02515 0.02517 0.02639 0.02688 0.02689 0.02841 0.02875 0.02916 0.03185 0.03977 0.04616 0.05411 0.05615 0.05670 0.06317 0.07405 0.08168 0.08291 0.08312 0.08357 0.09095 0.10189 0.10717 0.10847 0.11205 0.11415 0.11780 0.11828 0.11966 0.12047 0.12193 0.12217 0.12518 0.12615 0.12684 0.13475 0.13598 0.13972 0.14381 0.15053 0.15163 0.17015 0.18139 0.18258 0.18383 0.18547 0.18624 0.18792 0.18812 0.18897 0.19116 0.19248 0.19316 0.19386 0.19568 0.19733 0.19945 0.22063 0.22909 0.22982 0.23208 0.23490 0.24102 0.24874 0.24972 0.25449 0.27352 0.28211 0.29294 0.29998 0.31522 0.32875 0.32994 0.33123 0.33306 0.33322 0.33485 0.33752 0.33853 0.33948 0.34171 0.34351 0.34506 0.34571 0.35096 0.35211 0.35453 0.35547 0.35588 0.35615 0.35678 0.35723 0.35814 0.35890 0.36048 0.36109 0.36170 0.36465 0.37463 0.40428 0.40845 0.41068 0.41361 0.42472 0.42872 0.44394 0.45127 0.45692 0.45822 0.45975 0.46059 0.48225 0.49818 0.50149 0.58171 0.59052 0.70625 0.74636 1.14360 Angle between quadratic step and forces= 85.35 degrees. 1 2 3 0.02011410 0.00025604 0.00000004 0.00015133 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33781 2.65160 2.71028 2.54791 2.73021 2.52865 2.73421 2.31878 2.44416 2.66491 2.86387 2.64407 2.65017 2.81590 2.06414 2.06690 2.63199 2.05091 2.63039 2.04873 2.77211 2.55413 2.63319 2.04878 2.04873 2.05175 2.76727 2.65594 2.65975 2.75675 2.83778 2.54404 2.05176 2.05082 2.63025 2.04947 2.62440 2.04686 2.06373 2.05205 2.06757 2.62642 2.04583 2.63399 2.04594 2.06164 2.05549 2.06127 2.06216 2.06409 2.05579 1.91822 2.03753 2.02002 1.97270 2.16367 2.07660 2.04245 2.07381 2.15198 2.05716 2.00910 1.80461 1.90970 1.92711 1.91428 1.89386 2.12242 2.07521 2.08553 2.12247 2.07028 2.09040 2.12174 2.13204 2.02930 2.08561 2.09451 2.10300 2.08532 2.09421 2.10365 2.12787 1.95511 2.20021 2.13665 2.03540 2.11093 2.06939 2.15532 2.05842 1.98529 2.19112 2.10671 2.20625 1.99785 2.07903 2.16957 2.00642 2.10666 2.12224 2.08377 2.07718 2.11507 2.10156 2.06655 1.92014 1.95447 1.91154 1.89887 1.87453 1.90246 2.07208 2.10486 2.10625 2.07928 2.10248 2.10142 2.08343 2.08048 2.11927 1.92373 1.83826 1.92848 1.92626 1.91979 1.92603 1.92478 1.91810 1.84993 1.92993 1.91748 1.92211 2.91621 -1.07408 3.10587 1.09060 -0.07029 3.07091 -1.03633 -3.11407 1.08920 -3.11483 0.00541 0.96422 -1.16783 3.03880 -3.11240 0.01757 -3.11682 0.04885 -0.00900 -3.12652 -0.60730 1.42743 -2.76956 2.56747 -1.68099 0.40521 -0.00541 3.12824 3.10474 -0.04480 0.01571 -3.13553 3.13454 -0.01670 -1.08458 2.04030 2.08088 -1.07743 0.01349 -3.14006 -3.12012 0.00952 -0.00777 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-0.00350 0.00219 -3.13619 3.10126 -0.00618 -0.03091 -3.13835 -2.22739 -0.11316 1.99908 0.90360 3.01783 -1.15311 -3.09266 0.01291 0.03541 3.14099 0.00063 3.14158 -3.14095 0.00000 -0.00125 -3.14060 3.13720 -0.00215 3.14017 0.00038 -0.00078 -3.14057 -3.13986 -0.00007 -0.00052 3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.107043 0.020143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.751413e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2677.8092940427 50 50 50 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 -0.0587085049 PCM SMD-Coulomb. 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6.949139 7.288696 1.092269 7.169802 7.362887 7.790433 4.167189 7.791676 6.225419 2.581099 4.701473 5.140826 5.708310 5.716130 4.122762 5.322925 5.801653 7.176680 7.173985 7.517980 8.132931 7.303222 1.794912 0.000000 7.032776 5.699644 6.716415 2.035762 5.915364 4.808964 5.649125 4.770788 6.308608 6.374089 4.755304 4.387214 6.375715 5.615592 5.623339 3.236117 4.039250 4.345034 3.817568 3.807986 4.778992 4.200052 4.916846 5.534047 5.034702 5.630991 7.988828 1.087878 7.117384 6.871619 7.193393 4.437052 7.197617 5.959580 3.525160 4.208503 3.901055 5.107864 4.105279 4.324360 5.523286 5.702633 6.313231 5.525389 8.148832 8.739534 8.226755 1.783542 1.787278 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.9193,.88,.2651;-2.2494,-.7855,-1.7574;-4.8288,-1.0654,.2867;-.6541,.4396,1.8059;-3.4022,-2.5774,1.1538;-.9576,-.2416,-1.6935;-3.279,1.3237,-.9269;-3.0972,1.0729,.4488;-3.2061,.2553,-1.9993;-3.5842,2.6238,-1.3445;-3.2179,2.139,1.3521;-2.7519,-.2689,.9972;-3.7182,3.67,-.435;-3.5294,3.4262,.9239;-3.65,-1.4178,.8382;-1.5915,-.5024,1.6497;3.6666,-.626,-.4148;-.0833,-1.0685,-1.2193;2.3178,-1.1643,-.603;1.2583,-.5062,-1.1098;4.6663,-1.4776,.0857;4.017,.7075,-.6976;-.3605,-2.4803,-.7893;5.9674,-1.0302,.2958;5.3106,1.1697,-.4937;6.2743,.2931,.0019;-5.7578,-2.1342,.0002;.5464,.0228,2.4977;-4.1542,-.2829,-2.066;-3.0013,.7194,-2.9683;-3.7114,2.8179,-2.4047;-3.0719,1.9436,2.4084;-3.9566,4.6674,-.7871;-3.6221,4.2299,1.6457;-1.3682,-1.4834,2.0581;2.1957,-2.1942,-.2816;1.3521,.5228,-1.4417;4.4214,-2.5092,.3142;3.2761,1.4004,-1.0774;.0041,-2.6397,.2277;-1.4204,-2.7145,-.8217;.1776,-3.1738,-1.4423;6.7251,-1.7003,.6818;5.567,2.1983,-.7138;-5.3091,-2.8486,-.6916;-6.618,-1.652,-.4587;-6.0527,-2.6407,.9201;.9855,-.8455,2.0038;.3144,-.2052,3.5404;1.2321,.8656,2.4424; 0.3262252 0.0694714 0.0651253 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992732606 -1667.77992732633 -0.000000000274 -1667.77992733 2 1.661615383686e+03 -9.265644484430e+03 3.258481758201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15580 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= 730000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.02D+02 1.81D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 8.38D+01 1.28D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.13D+00 1.38D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 5.88D-03 6.41D-03. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.63D-05 2.83D-04. 137 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.38D-08 1.38D-05. 60 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 5.09D-11 3.88D-07. 3 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 6.47D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 950 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 473.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.598 -8.480 447.901 98.071 -24.778 357.876 610.287 -12.717 469.447 104.369 -29.169 379.359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT178774.600S 2022-04-30T11:29:41.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11399 -14.36225 -10.30988 -10.24780 -10.24283 -10.22301 -10.22298 -10.21825 -10.21690 -10.19600 -10.19316 -10.18959 -10.18905 -10.18885 -10.18635 -10.18620 -10.18541 -10.18525 -10.18073 -10.17581 -10.17545 -10.17481 -10.17412 -10.16411 -9.47449 -7.23888 -7.22948 -7.22907 -1.11134 -1.09307 -1.08694 -1.02130 -0.89925 -0.89449 -0.86860 -0.85124 -0.81642 -0.79779 -0.76988 -0.76452 -0.74571 -0.74188 -0.73905 -0.71524 -0.69883 -0.68054 -0.63831 -0.62668 -0.62065 -0.60188 -0.59970 -0.58079 -0.55880 -0.54716 -0.53262 -0.52332 -0.51578 -0.50389 -0.49730 -0.49187 -0.48714 -0.48282 -0.47778 -0.47266 -0.47117 -0.46481 -0.45335 -0.44763 -0.43842 -0.43451 -0.43353 -0.42490 -0.42179 -0.41910 -0.41148 -0.40695 -0.40555 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H 0.355542 0.159272 -0.086052 -0.012036 -0.391770 -0.399116 0.319865 -0.080698 -0.434774 -0.103260 0.035083 0.398983 -0.158973 -0.435530 -0.198671 -0.598717 1.336710 -0.084664 0.195923 -0.581850 -0.514632 -0.813359 -0.840106 -0.580370 -0.828771 0.845046 -0.226458 -0.250654 0.224228 0.177763 0.158350 0.155148 0.164198 0.165072 0.195692 0.171622 0.166196 0.169969 0.177127 0.196282 0.187321 0.196152 0.185497 0.184300 0.183051 0.183027 0.180460 0.187761 0.182402 0.182418 -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 23 24 25 26 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.355542 0.159272 -0.086052 -0.012036 -0.391770 -0.399116 0.319865 -0.080698 -0.032784 0.055090 0.190232 0.398983 0.005225 -0.270458 -0.198671 -0.403025 1.336710 -0.084664 0.367545 -0.415654 -0.344663 -0.636232 -0.260352 -0.394873 -0.644471 0.845046 0.320081 0.301927 0.00000 1.75231629e-01 -2.50839138e-01 5.05450661e-01 6.14598075e+02 -8.48039348e+00 4.47901022e+02 9.80711085e+01 -2.47781463e+01 3.57876121e+02 -8.2543 -2.0988 0.0014 0.0015 0.0019 5.3970 9.6972 16.8095 17.7021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9975 16.4503 17.0611 37.5949 53.2229 62.3265 66.2186 74.4904 86.9311 95.3646 104.4662 113.4080 118.3611 131.5739 141.3030 155.0280 161.0631 179.5077 181.3786 203.3004 222.3994 248.5613 263.9268 273.7156 296.6953 315.5250 315.8256 331.2298 343.3357 371.5580 378.7441 384.5382 403.0334 417.4519 430.8551 453.0913 479.9178 497.5259 513.4561 519.1554 561.9111 565.0886 613.7691 632.8874 642.9937 654.2957 706.7566 716.5458 726.6199 752.3337 765.0644 776.2994 795.9942 830.9720 831.5175 842.3065 854.2589 865.2800 888.3345 894.5483 918.5904 925.8054 958.5214 967.8594 971.3948 987.1372 994.4390 998.5519 1006.0606 1019.1090 1021.5598 1028.4819 1047.4983 1052.0642 1061.5147 1084.3240 1093.2586 1112.3221 1135.5507 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Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2677.8092940427 50 50 50 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 -0.0587085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500837 0.000000 12.895697 3.303019 0.000000 8.721869 4.091839 4.690537 0.000000 11.870994 3.607638 2.252318 4.132760 0.000000 9.159289 1.403166 4.425636 3.577925 4.420340 0.000000 11.270326 2.489702 3.095591 3.891034 4.423030 2.902916 0.000000 11.019760 3.006712 2.756310 2.865592 3.730273 3.300872 1.410210 0.000000 11.370647 1.434218 3.098913 4.585386 4.243179 2.322982 1.515494 2.583348 0.000000 11.745733 3.684478 4.221398 4.825066 5.772947 3.902731 1.399180 2.420418 2.486223 0.000000 11.260736 4.377155 3.741396 3.109178 4.724110 4.477893 2.421196 1.402408 3.844446 2.764210 0.000000 10.757788 2.847349 2.335143 2.357243 2.403489 3.234206 2.552737 1.490110 3.075704 3.813644 2.478052 0.000000 11.987713 4.874219 4.917226 4.984571 6.454036 4.950308 2.437239 2.812772 3.790724 1.392787 2.405852 4.301161 0.000000 11.746929 5.154290 4.719071 4.238571 6.009388 5.188250 2.812269 2.439358 4.324837 2.406789 1.391941 3.776748 1.393424 0.000000 11.809190 3.016430 1.348295 3.655360 1.227048 3.878432 3.281651 2.580875 3.323824 4.593805 3.619550 1.466935 5.245173 4.846295 0.000000 9.709950 3.481575 3.557364 1.338102 2.798244 3.412699 3.580705 2.488190 4.061514 4.765434 3.116216 1.351588 5.126232 4.440370 2.394533 0.000000 4.562475 6.068515 8.535583 4.973436 7.499090 4.813017 7.232198 7.027183 7.107759 7.999932 7.626466 6.581623 8.543457 8.366293 7.465191 5.650171 0.000000 8.369131 2.249795 4.978685 3.428084 4.350107 1.293393 4.002555 4.056108 3.480267 5.089648 5.169642 3.559969 6.023353 6.055679 4.132370 3.290272 3.860662 0.000000 6.025772 4.726043 7.202404 4.148144 6.148297 3.573280 6.133451 5.952642 5.871777 7.052142 6.736293 5.391084 7.735097 7.589072 6.144560 4.560132 1.464378 2.480797 0.000000 6.941246 3.577928 6.270202 3.612865 5.579785 2.306674 4.895848 4.888120 4.615381 5.770770 5.752749 4.536208 6.531595 6.520903 5.358824 3.966831 2.509385 1.458810 1.346247 0.000000 4.021523 7.190518 9.506163 5.911124 8.212891 6.026705 8.485354 8.179850 8.326143 9.324060 8.766097 7.571092 9.852374 9.587514 8.350493 6.523564 1.405465 4.942632 2.467410 3.739969 0.000000 4.022983 6.528444 9.075251 5.306424 8.322453 5.161287 7.325594 7.215279 7.353353 7.865685 7.654683 7.045805 8.287250 8.183459 8.102992 6.199079 1.407480 4.498802 2.529828 3.041964 2.410394 0.000000 8.997732 2.716186 4.808831 3.917500 3.610648 2.487173 4.796581 4.652758 4.128554 6.062361 5.838463 3.714901 7.016143 6.918396 3.820764 3.372777 4.449292 1.501689 2.989972 2.573020 5.200007 5.416048 0.000000 2.731217 8.473048 10.796292 6.948763 9.535239 7.248085 9.619408 9.306719 9.543233 10.357417 9.773949 8.780556 10.790617 10.509261 9.640517 7.697325 2.441811 6.237707 3.761106 4.942291 1.391870 2.794743 6.582062 0.000000 2.732206 7.910401 10.412156 6.434224 9.626497 6.536162 8.601947 8.461092 8.696960 9.052960 8.779665 8.324459 9.368787 9.232969 9.421377 7.418189 2.435967 5.884820 3.796969 4.428298 2.785608 1.388770 6.750744 2.427866 0.000000 1.766291 8.769972 11.189516 7.160898 10.158833 7.447134 9.653536 9.414542 9.689348 10.219339 9.763832 9.098263 10.556708 10.333413 10.105357 8.075802 2.796193 6.615494 4.259577 5.199514 2.393363 2.399233 7.234555 1.389839 1.393846 0.000000 14.007791 4.149314 1.444764 5.994373 2.660043 5.430719 4.354412 4.191123 4.027267 5.401022 5.151525 3.675444 6.167542 6.061130 2.378717 4.768800 9.553279 5.901036 8.155925 7.287503 10.445096 10.203365 5.465651 11.780795 11.561567 12.274475 0.000000 7.751091 5.155222 5.913154 1.446884 4.915162 4.460708 5.296625 4.310054 5.861569 6.212049 4.467712 3.635266 6.331625 5.538258 4.736965 2.359139 4.317356 3.924771 3.763190 3.714941 5.004305 4.766965 4.229956 5.945192 5.741291 6.253914 7.115672 0.000000 12.351358 1.993992 2.569534 5.269175 4.024558 3.218551 2.155152 3.046306 1.092297 3.048661 4.292464 3.368956 4.298395 4.804960 3.158584 4.519057 8.000526 4.231543 6.693557 5.500856 9.157437 8.343998 4.566244 10.420379 9.703889 10.647142 3.204339 6.558697 0.000000 11.390373 2.072754 4.137665 5.327334 5.293510 2.593382 2.146969 3.436722 1.093756 2.569631 4.552755 4.094396 3.954454 4.770208 4.413393 4.980575 7.265732 3.843193 6.118474 4.806307 8.540869 7.376533 4.686175 9.703303 8.684169 9.748883 4.955108 6.553532 1.774254 0.000000 12.089569 3.942180 4.855114 5.721251 6.470500 4.177318 2.145540 3.400710 2.643186 1.085293 3.849407 4.692732 2.146167 3.388632 5.334906 5.653024 8.381817 5.447209 7.446836 6.117581 9.738604 8.191277 6.473726 10.760173 9.368357 10.577397 5.873152 7.069320 3.150496 2.285917 0.000000 11.248612 5.047645 4.079539 2.910465 4.703454 5.105964 3.398775 2.144427 4.721867 3.848338 1.084139 2.643654 3.388710 2.147428 3.754804 2.958097 7.744690 5.582503 6.912019 6.093415 8.773793 7.837565 6.094879 9.747617 8.904377 9.791158 5.444429 4.097456 5.113616 5.514763 4.933521 0.000000 12.509518 5.795662 5.897335 5.958514 7.520679 5.823519 3.414468 3.896892 4.636675 2.150722 3.393287 5.385283 1.084169 2.156434 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2.621839 3.989255 4.589527 4.785576 7.958734 3.919245 6.867213 6.535789 8.032621 7.218415 9.229704 8.878656 4.322193 0.000000 6.794765 3.844771 6.611579 3.818146 6.241077 2.445840 4.727974 4.865524 4.599934 5.365702 5.594828 4.839153 6.051974 6.152654 5.829633 4.389993 2.780425 2.154532 2.117094 1.085248 4.161546 2.773003 3.518138 5.170286 4.121547 5.134647 7.725854 4.051907 5.599852 4.617522 5.642206 6.034363 6.766707 6.929441 4.865473 3.072337 0.000000 4.870714 7.194666 9.362261 6.056508 7.868894 6.173040 8.690716 8.329478 8.436446 9.653441 9.002336 7.545992 10.246820 9.940669 8.161731 6.478092 2.155846 4.971955 2.659957 4.005626 1.084532 3.396213 4.907731 2.139579 3.870125 3.373913 10.190973 5.118093 9.174060 8.734757 10.095237 8.964527 11.086333 10.577631 6.132992 2.325522 4.657960 0.000000 4.861282 5.980999 8.580832 4.968191 8.087109 4.582544 6.557329 6.561739 6.646807 6.973684 6.972837 6.589933 7.381351 7.377304 7.718994 5.895010 2.167393 4.171508 2.778682 2.776297 3.401226 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5.553993 4.593802 4.952755 2.452991 7.432323 8.542331 7.644372 4.299783 0.000000 13.777048 3.841043 2.089781 6.222377 2.667381 5.170664 4.645887 4.644450 3.970727 5.774769 5.781402 4.005738 6.714829 6.719377 2.672061 4.980576 9.250847 5.545750 7.811093 6.985102 10.099089 9.981044 4.963172 11.464771 11.356228 12.021862 1.090973 7.259661 3.131323 4.820738 6.131516 6.130215 7.637219 7.642798 4.995462 7.544415 7.503302 9.788240 9.586860 5.396171 3.893154 5.547376 12.166563 11.990044 0.000000 14.773944 4.639218 2.025126 6.713563 3.714555 5.962810 4.497028 4.543696 4.201526 5.317080 5.404742 4.356604 6.060875 6.102460 3.247495 5.570739 10.335748 6.604645 8.950276 7.985828 11.298820 10.896270 6.320739 12.623407 12.257932 13.046382 1.087719 7.929346 3.244727 5.000239 5.675830 5.807238 6.864806 6.928229 5.824372 8.832209 8.319799 11.099658 10.372781 6.730514 5.317523 7.033116 13.391865 12.781487 1.788671 0.000000 14.423648 5.007603 2.092992 6.278355 2.661520 6.208650 5.178935 4.769477 5.001313 6.239929 5.573816 4.065330 6.863791 6.570735 2.697263 5.000691 10.015262 6.533183 8.635087 7.882092 10.814179 10.734369 5.945480 12.143631 12.068311 12.704551 1.090779 7.289105 4.252093 5.976714 6.806743 5.667072 7.792012 7.323811 4.957704 8.347490 8.391471 10.492503 10.360870 6.096293 4.949522 6.684531 12.814579 12.692692 1.787142 1.788364 0.000000 7.353769 4.961353 6.066524 2.092581 4.793134 4.220171 5.610762 4.771475 5.899620 6.642982 5.196195 3.913274 6.961489 6.308600 4.813922 2.623724 3.617447 3.402994 2.944793 3.143834 4.198439 4.347307 3.505065 5.269821 5.385678 5.768481 7.151708 1.091245 6.579977 6.562404 7.410559 4.940160 7.912315 6.864237 2.439223 2.916636 3.725263 4.174696 4.447972 2.708641 4.155050 4.236663 5.951575 6.135192 7.134333 8.032944 7.343941 0.000000 8.351083 5.914141 6.146442 2.088620 5.013615 5.386356 5.933570 4.778130 6.579807 6.860375 4.770850 3.984203 6.861701 5.899861 4.948568 2.701026 5.201771 4.853704 4.701218 4.754574 5.700315 5.701159 4.937387 6.570050 6.567168 6.949139 7.288696 1.092269 7.169802 7.362887 7.790433 4.167189 7.791676 6.225419 2.581099 4.701473 5.140826 5.708310 5.716130 4.122762 5.322925 5.801653 7.176680 7.173985 7.517980 8.132931 7.303222 1.794912 0.000000 7.032776 5.699644 6.716415 2.035762 5.915364 4.808964 5.649125 4.770788 6.308608 6.374089 4.755304 4.387214 6.375715 5.615592 5.623339 3.236117 4.039250 4.345034 3.817568 3.807986 4.778992 4.200052 4.916846 5.534047 5.034702 5.630991 7.988828 1.087878 7.117384 6.871619 7.193393 4.437052 7.197617 5.959580 3.525160 4.208503 3.901055 5.107864 4.105279 4.324360 5.523286 5.702633 6.313231 5.525389 8.148832 8.739534 8.226755 1.783542 1.787278 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.9193,.88,.2651;-2.2494,-.7855,-1.7574;-4.8288,-1.0654,.2867;-.6541,.4396,1.8059;-3.4022,-2.5774,1.1538;-.9576,-.2416,-1.6935;-3.279,1.3237,-.9269;-3.0972,1.0729,.4488;-3.2061,.2553,-1.9993;-3.5842,2.6238,-1.3445;-3.2179,2.139,1.3521;-2.7519,-.2689,.9972;-3.7182,3.67,-.435;-3.5294,3.4262,.9239;-3.65,-1.4178,.8382;-1.5915,-.5024,1.6497;3.6666,-.626,-.4148;-.0833,-1.0685,-1.2193;2.3178,-1.1643,-.603;1.2583,-.5062,-1.1098;4.6663,-1.4776,.0857;4.017,.7075,-.6976;-.3605,-2.4803,-.7893;5.9674,-1.0302,.2958;5.3106,1.1697,-.4937;6.2743,.2931,.0019;-5.7578,-2.1342,.0002;.5464,.0228,2.4977;-4.1542,-.2829,-2.066;-3.0013,.7194,-2.9683;-3.7114,2.8179,-2.4047;-3.0719,1.9436,2.4084;-3.9566,4.6674,-.7871;-3.6221,4.2299,1.6457;-1.3682,-1.4834,2.0581;2.1957,-2.1942,-.2816;1.3521,.5228,-1.4417;4.4214,-2.5092,.3142;3.2761,1.4004,-1.0774;.0041,-2.6397,.2277;-1.4204,-2.7145,-.8217;.1776,-3.1738,-1.4423;6.7251,-1.7003,.6818;5.567,2.1983,-.7138;-5.3091,-2.8486,-.6916;-6.618,-1.652,-.4587;-6.0527,-2.6407,.9201;.9855,-.8455,2.0038;.3144,-.2052,3.5404;1.2321,.8656,2.4424; 0.3262252 0.0694714 0.0651253 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992732605 -1667.77992733 1 1.661615383315e+03 -9.265644486341e+03 3.258481760483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT1366.400S 2022-04-30T11:31:12.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11399 -14.36225 -10.30988 -10.24780 -10.24283 -10.22301 -10.22298 -10.21825 -10.21690 -10.19600 -10.19316 -10.18959 -10.18905 -10.18885 -10.18635 -10.18620 -10.18541 -10.18525 -10.18073 -10.17581 -10.17545 -10.17481 -10.17412 -10.16411 -9.47449 -7.23888 -7.22948 -7.22907 -1.11134 -1.09307 -1.08694 -1.02130 -0.89925 -0.89449 -0.86860 -0.85124 -0.81642 -0.79779 -0.76988 -0.76452 -0.74571 -0.74188 -0.73905 -0.71524 -0.69883 -0.68054 -0.63831 -0.62668 -0.62065 -0.60188 -0.59970 -0.58079 -0.55880 -0.54716 -0.53262 -0.52332 -0.51578 -0.50389 -0.49730 -0.49187 -0.48714 -0.48282 -0.47778 -0.47266 -0.47117 -0.46481 -0.45335 -0.44763 -0.43842 -0.43451 -0.43353 -0.42490 -0.42179 -0.41910 -0.41148 -0.40695 -0.40555 -0.39971 -0.38501 -0.37909 -0.37576 -0.36823 -0.36480 -0.36334 -0.36076 -0.35687 -0.35610 -0.35263 -0.34593 -0.34220 -0.32281 -0.31419 -0.31052 -0.29863 -0.28773 -0.27301 -0.27188 -0.26370 -0.25285 -0.23512 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0.31180 0.31529 0.31911 0.32145 0.32554 0.33204 0.33370 0.33921 0.34090 0.34337 0.34606 0.34718 0.35167 0.35684 0.35951 0.36256 0.36484 0.37032 0.37093 0.38018 0.38084 0.38855 0.39219 0.39506 0.39921 0.40155 0.40528 0.41375 0.41668 0.42178 0.43411 0.44312 0.44645 0.45311 0.45689 0.45704 0.45874 0.46169 0.46653 0.47776 0.48044 0.48737 0.49398 0.49871 0.50721 0.50959 0.51247 0.51634 0.52555 0.52994 0.53336 0.53822 0.54920 0.54960 0.55348 0.55570 0.55931 0.56327 0.56551 0.56845 0.57459 0.57845 0.58223 0.58388 0.58636 0.59049 0.59891 0.60197 0.60959 0.61404 0.61899 0.62221 0.62952 0.63468 0.63657 0.64701 0.65097 0.65526 0.65749 0.66153 0.66380 0.66808 0.67138 0.67722 0.68340 0.68670 0.68841 0.69122 0.69421 0.69987 0.70111 0.70751 0.70927 0.71400 0.72054 0.72218 0.72588 0.73089 0.73251 0.74059 0.74357 0.74485 0.74646 0.75333 0.75690 0.76041 0.76832 0.77064 0.77618 0.78438 0.78665 0.79227 0.79903 0.80097 0.80731 0.81377 0.82275 0.82817 0.83551 0.84197 0.84419 0.84545 0.84868 0.85392 0.86037 0.86182 0.86403 0.86893 0.87019 0.87394 0.88741 0.89259 0.90750 0.91608 0.91697 0.91750 0.92800 0.93209 0.93315 0.94110 0.94773 0.96068 0.96226 0.97117 0.97887 0.98973 0.99219 0.99385 1.00018 1.00996 1.01080 1.02189 1.02838 1.03142 1.03605 1.04935 1.05522 1.06532 1.06819 1.07284 1.07464 1.07782 1.08379 1.08761 1.09170 1.09598 1.10466 1.11309 1.12013 1.12252 1.13246 1.13991 1.15183 1.15538 1.16698 1.17591 1.18156 1.19054 1.21039 1.21496 1.21580 1.22587 1.23530 1.23719 1.24687 1.25187 1.27395 1.27849 1.29348 1.30032 1.31500 1.32341 1.32570 1.34111 1.34232 1.37020 1.38344 1.39005 1.40330 1.41467 1.42175 1.42978 1.44412 1.44914 1.45480 1.45748 1.47472 1.47701 1.48707 1.49242 1.50081 1.50376 1.51002 1.51982 1.52460 1.52976 1.53903 1.54461 1.54853 1.55556 1.55690 1.56518 1.56981 1.57363 1.57861 1.58068 1.58419 1.59159 1.59744 1.60622 1.61150 1.61983 1.62822 1.63515 1.63810 1.64517 1.64946 1.65555 1.66630 1.67331 1.68626 1.69335 1.69780 1.70733 1.71487 1.71934 1.72034 1.72949 1.73215 1.73694 1.74553 1.75405 1.75870 1.76036 1.76488 1.77315 1.78224 1.78884 1.79382 1.80150 1.80713 1.81796 1.82894 1.83473 1.84604 1.85575 1.86005 1.86598 1.86774 1.88186 1.89517 1.89733 1.90391 1.90947 1.91319 1.91570 1.92177 1.92685 1.93986 1.94607 1.95134 1.95780 1.96312 1.97125 1.97825 1.98253 1.98729 1.99488 2.00082 2.01133 2.02786 2.03962 2.04870 2.05555 2.05656 2.05840 2.07257 2.07618 2.08930 2.09439 2.09911 2.11734 2.11886 2.13727 2.14173 2.15119 2.15935 2.16335 2.17768 2.18817 2.20246 2.21366 2.22467 2.23202 2.24059 2.24864 2.25460 2.26510 2.27219 2.28166 2.29327 2.30563 2.31967 2.32140 2.34740 2.36404 2.36851 2.38975 2.40557 2.41290 2.41419 2.42732 2.43526 2.44620 2.46314 2.46795 2.49092 2.50343 2.50858 2.52025 2.52905 2.53591 2.53926 2.54046 2.55800 2.56713 2.57609 2.58442 2.59433 2.61180 2.61324 2.61809 2.62669 2.63180 2.63701 2.65175 2.65469 2.66379 2.66752 2.67480 2.68662 2.69874 2.70680 2.71286 2.71737 2.72180 2.73190 2.73748 2.74044 2.75398 2.75888 2.76157 2.76923 2.77752 2.78109 2.78572 2.78893 2.79286 2.79891 2.80729 2.81582 2.82272 2.83428 2.84136 2.84724 2.85608 2.86250 2.86500 2.86596 2.88111 2.88615 2.89803 2.90961 2.91967 2.93192 2.93974 2.94853 2.95095 2.97034 2.98572 3.00072 3.01523 3.02696 3.03404 3.04772 3.05422 3.06582 3.07728 3.08736 3.09251 3.11205 3.12027 3.13175 3.13461 3.14097 3.15905 3.18822 3.19489 3.20540 3.21700 3.22491 3.23399 3.24183 3.25362 3.25794 3.29621 3.32718 3.34643 3.35679 3.36739 3.37729 3.40590 3.42495 3.43906 3.44535 3.46380 3.50189 3.55207 3.55939 3.58202 3.58956 3.60336 3.60494 3.61609 3.66281 3.66870 3.76560 3.79795 3.79910 3.80888 3.81880 3.82973 3.85158 3.85655 3.86619 3.88718 3.94742 4.00042 4.01633 4.03080 4.04368 4.04517 4.06912 4.08132 4.10028 4.12688 4.14481 4.14925 4.17366 4.20422 4.30942 4.33619 4.36349 4.40297 4.42971 4.58705 4.79628 4.83299 4.85682 5.07182 5.09798 5.11020 5.18938 5.24317 5.40824 5.42889 5.50350 5.64321 5.77241 5.79507 5.89314 9.77264 23.55637 23.63857 23.76899 23.82120 23.86280 23.88519 23.91769 23.92592 23.93470 23.94461 23.94497 23.97192 23.99287 24.02375 24.02715 24.05768 24.09703 24.09727 24.16877 24.18382 24.21289 24.22609 25.82220 26.12279 26.58822 35.59331 49.91527 49.94997 49.98086 50.04745 215.76356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H 0.355542 0.159272 -0.086052 -0.012036 -0.391770 -0.399115 0.319865 -0.080698 -0.434774 -0.103260 0.035083 0.398983 -0.158973 -0.435530 -0.198671 -0.598717 1.336710 -0.084664 0.195923 -0.581850 -0.514632 -0.813359 -0.840106 -0.580370 -0.828771 0.845046 -0.226458 -0.250654 0.224228 0.177763 0.158350 0.155148 0.164198 0.165072 0.195692 0.171622 0.166196 0.169969 0.177127 0.196282 0.187321 0.196152 0.185497 0.184300 0.183051 0.183027 0.180460 0.187761 0.182402 0.182418 -0.00000 0.4454 -0.6376 1.2847 1.5018 -180.0874 -163.7766 -164.9864 -12.6771 11.9091 -0.9453 -10.4706 5.8402 4.6304 -12.6771 11.9091 -0.9453 -314.2610 29.8474 34.1857 17.4105 -67.5748 -39.7434 -32.0285 12.6010 -16.4408 -27.8642 -18034.2832 -2801.2464 -1506.2841 85.1084 284.0370 -155.8581 50.3073 67.9531 -17.8934 -3086.5007 -3117.7205 -735.4110 -48.2253 72.3258 -27.2510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Wavefunction enoxystrobin CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7799273 RMSD=5.300e-09 Dipole=0.2678761,-0.4790433,0.2187838 Quadrupole=-0.5942817,-2.2521234,2.8464051,-14.1520235,-1.3769563,-2.1057258 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2743096981 2.3042180949 2.0623988539 0 -2.0814005857 0.1186232529 -2.1756945993 0 -4.3530558612 -2.1242139224 -1.3276406364 0 -0.7100507488 -1.1543963881 1.4632564158 0 -2.5057918773 -3.400595362 -1.5048420775 0 -0.9991971671 0.7548402015 -1.5488454269 0 -3.6263872397 0.7093189413 -0.3148586371 0 -3.3037691091 -0.3754227813 0.5265364081 0 -3.3089917815 0.7556839883 -1.7960175965 0 -4.3155013245 1.802229177 0.2221462476 0 -3.6755416562 -0.3169908361 1.8775061408 0 -2.5569453426 -1.5779197269 0.0610424655 0 -4.6939447282 1.83972862 1.562008205 0 -4.3676030324 0.773168323 2.3972212722 0 -3.0939084657 -2.4595380695 -0.981223612 0 -1.3439384103 -1.9081323107 0.5573942957 0 3.6037324886 0.7290983758 -0.1426052579 0 0.1009763745 0.0796934588 -1.6304500384 0 2.4585680066 0.1694891869 -0.8636036329 0 1.2280274332 0.7085710456 -0.9504534666 0 4.8325126445 0.0494388575 -0.2017220161 0 3.5393500096 1.9099951858 0.6205058304 0 0.2661408809 -1.2389437419 -2.3297249611 0 5.9594808788 0.5209412501 0.4653098905 0 4.6545311759 2.3940039688 1.2919139587 0 5.8557379686 1.6921584441 1.206350093 0 -4.9497155724 -2.8703565233 -2.411434912 0 0.5961706399 -1.6257539954 1.8695585501 0 -4.0643480753 0.2088877291 -2.3648437254 0 -3.3007579109 1.7943632781 -2.1386238554 0 -4.5520855218 2.64183118 -0.4235752576 0 -3.4208476037 -1.1502044915 2.5226754783 0 -5.2284710451 2.6992096422 1.9505895934 0 -4.6472512413 0.7882479186 3.4445683208 0 -0.8254886864 -2.7995732115 0.2177217678 0 2.6561225911 -0.7782404859 -1.3551580284 0 1.0031511758 1.6561714071 -0.4716558718 0 4.9079336993 -0.8644901744 -0.7807343671 0 2.6104886183 2.4614567007 0.7000065681 0 0.7173222095 -1.9672540237 -1.6525004016 0 -0.6816196849 -1.6320193204 -2.685273607 0 0.943833857 -1.1193854623 -3.1803203189 0 6.8981721864 -0.0153986465 0.4084146931 0 4.5914593466 3.3028744552 1.8768392013 0 -4.3537062656 -2.7596189552 -3.3184803138 0 -5.9365056994 -2.4346897395 -2.551334866 0 -5.0347129705 -3.9252902208 -2.1474471601 0 1.2383307306 -1.7591111498 0.9973986322 0 0.4980575592 -2.5634684969 2.4210262895 0 1.0062052122 -0.8525675789 2.515725872 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2743,2.3042,2.0624;-2.0814,.1186,-2.1757;-4.3531,-2.1242,-1.3276;-.7101,-1.1544,1.4633;-2.5058,-3.4006,-1.5048;-.9992,.7548,-1.5488;-3.6264,.7093,-.3149;-3.3038,-.3754,.5265;-3.309,.7557,-1.796;-4.3155,1.8022,.2221;-3.6755,-.317,1.8775;-2.5569,-1.5779,.061;-4.6939,1.8397,1.562;-4.3676,.7732,2.3972;-3.0939,-2.4595,-.9812;-1.3439,-1.9081,.5574;3.6037,.7291,-.1426;.101,.0797,-1.6304;2.4586,.1695,-.8636;1.228,.7086,-.9505;4.8325,.0494,-.2017;3.5394,1.91,.6205;.2661,-1.2389,-2.3297;5.9595,.5209,.4653;4.6545,2.394,1.2919;5.8557,1.6922,1.2064;-4.9497,-2.8704,-2.4114;.5962,-1.6258,1.8696;-4.0643,.2089,-2.3648;-3.3008,1.7944,-2.1386;-4.5521,2.6418,-.4236;-3.4208,-1.1502,2.5227;-5.2285,2.6992,1.9506;-4.6473,.7882,3.4446;-.8255,-2.7996,.2177;2.6561,-.7782,-1.3552;1.0032,1.6562,-.4717;4.9079,-.8645,-.7807;2.6105,2.4615,.7;.7173,-1.9673,-1.6525;-.6816,-1.632,-2.6853;.9438,-1.1194,-3.1803;6.8982,-.0154,.4084;4.5915,3.3029,1.8768;-4.3537,-2.7596,-3.3185;-5.9365,-2.4347,-2.5513;-5.0347,-3.9253,-2.1474;1.2383,-1.7591,.9974;.4981,-2.5635,2.421;1.0062,-.8526,2.5157; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2677.8092940427 50 50 50 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 -0.0587085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500837 0.000000 12.895697 3.303019 0.000000 8.721869 4.091839 4.690537 0.000000 11.870994 3.607638 2.252318 4.132760 0.000000 9.159289 1.403166 4.425636 3.577925 4.420340 0.000000 11.270326 2.489702 3.095591 3.891034 4.423030 2.902916 0.000000 11.019760 3.006712 2.756310 2.865592 3.730273 3.300872 1.410210 0.000000 11.370647 1.434218 3.098913 4.585386 4.243179 2.322982 1.515494 2.583348 0.000000 11.745733 3.684478 4.221398 4.825066 5.772947 3.902731 1.399180 2.420418 2.486223 0.000000 11.260736 4.377155 3.741396 3.109178 4.724110 4.477893 2.421196 1.402408 3.844446 2.764210 0.000000 10.757788 2.847349 2.335143 2.357243 2.403489 3.234206 2.552737 1.490110 3.075704 3.813644 2.478052 0.000000 11.987713 4.874219 4.917226 4.984571 6.454036 4.950308 2.437239 2.812772 3.790724 1.392787 2.405852 4.301161 0.000000 11.746929 5.154290 4.719071 4.238571 6.009388 5.188250 2.812269 2.439358 4.324837 2.406789 1.391941 3.776748 1.393424 0.000000 11.809190 3.016430 1.348295 3.655360 1.227048 3.878432 3.281651 2.580875 3.323824 4.593805 3.619550 1.466935 5.245173 4.846295 0.000000 9.709950 3.481575 3.557364 1.338102 2.798244 3.412699 3.580705 2.488190 4.061514 4.765434 3.116216 1.351588 5.126232 4.440370 2.394533 0.000000 4.562475 6.068515 8.535583 4.973436 7.499090 4.813017 7.232198 7.027183 7.107759 7.999932 7.626466 6.581623 8.543457 8.366293 7.465191 5.650171 0.000000 8.369131 2.249795 4.978685 3.428084 4.350107 1.293393 4.002555 4.056108 3.480267 5.089648 5.169642 3.559969 6.023353 6.055679 4.132370 3.290272 3.860662 0.000000 6.025772 4.726043 7.202404 4.148144 6.148297 3.573280 6.133451 5.952642 5.871777 7.052142 6.736293 5.391084 7.735097 7.589072 6.144560 4.560132 1.464378 2.480797 0.000000 6.941246 3.577928 6.270202 3.612865 5.579785 2.306674 4.895848 4.888120 4.615381 5.770770 5.752749 4.536208 6.531595 6.520903 5.358824 3.966831 2.509385 1.458810 1.346247 0.000000 4.021523 7.190518 9.506163 5.911124 8.212891 6.026705 8.485354 8.179850 8.326143 9.324060 8.766097 7.571092 9.852374 9.587514 8.350493 6.523564 1.405465 4.942632 2.467410 3.739969 0.000000 4.022983 6.528444 9.075251 5.306424 8.322453 5.161287 7.325594 7.215279 7.353353 7.865685 7.654683 7.045805 8.287250 8.183459 8.102992 6.199079 1.407480 4.498802 2.529828 3.041964 2.410394 0.000000 8.997732 2.716186 4.808831 3.917500 3.610648 2.487173 4.796581 4.652758 4.128554 6.062361 5.838463 3.714901 7.016143 6.918396 3.820764 3.372777 4.449292 1.501689 2.989972 2.573020 5.200007 5.416048 0.000000 2.731217 8.473048 10.796292 6.948763 9.535239 7.248085 9.619408 9.306719 9.543233 10.357417 9.773949 8.780556 10.790617 10.509261 9.640517 7.697325 2.441811 6.237707 3.761106 4.942291 1.391870 2.794743 6.582062 0.000000 2.732206 7.910401 10.412156 6.434224 9.626497 6.536162 8.601947 8.461092 8.696960 9.052960 8.779665 8.324459 9.368787 9.232969 9.421377 7.418189 2.435967 5.884820 3.796969 4.428298 2.785608 1.388770 6.750744 2.427866 0.000000 1.766291 8.769972 11.189516 7.160898 10.158833 7.447134 9.653536 9.414542 9.689348 10.219339 9.763832 9.098263 10.556708 10.333413 10.105357 8.075802 2.796193 6.615494 4.259577 5.199514 2.393363 2.399233 7.234555 1.389839 1.393846 0.000000 14.007791 4.149314 1.444764 5.994373 2.660043 5.430719 4.354412 4.191123 4.027267 5.401022 5.151525 3.675444 6.167542 6.061130 2.378717 4.768800 9.553279 5.901036 8.155925 7.287503 10.445096 10.203365 5.465651 11.780795 11.561567 12.274475 0.000000 7.751091 5.155222 5.913154 1.446884 4.915162 4.460708 5.296625 4.310054 5.861569 6.212049 4.467712 3.635266 6.331625 5.538258 4.736965 2.359139 4.317356 3.924771 3.763190 3.714941 5.004305 4.766965 4.229956 5.945192 5.741291 6.253914 7.115672 0.000000 12.351358 1.993992 2.569534 5.269175 4.024558 3.218551 2.155152 3.046306 1.092297 3.048661 4.292464 3.368956 4.298395 4.804960 3.158584 4.519057 8.000526 4.231543 6.693557 5.500856 9.157437 8.343998 4.566244 10.420379 9.703889 10.647142 3.204339 6.558697 0.000000 11.390373 2.072754 4.137665 5.327334 5.293510 2.593382 2.146969 3.436722 1.093756 2.569631 4.552755 4.094396 3.954454 4.770208 4.413393 4.980575 7.265732 3.843193 6.118474 4.806307 8.540869 7.376533 4.686175 9.703303 8.684169 9.748883 4.955108 6.553532 1.774254 0.000000 12.089569 3.942180 4.855114 5.721251 6.470500 4.177318 2.145540 3.400710 2.643186 1.085293 3.849407 4.692732 2.146167 3.388632 5.334906 5.653024 8.381817 5.447209 7.446836 6.117581 9.738604 8.191277 6.473726 10.760173 9.368357 10.577397 5.873152 7.069320 3.150496 2.285917 0.000000 11.248612 5.047645 4.079539 2.910465 4.703454 5.105964 3.398775 2.144427 4.721867 3.848338 1.084139 2.643654 3.388710 2.147428 3.754804 2.958097 7.744690 5.582503 6.912019 6.093415 8.773793 7.837565 6.094879 9.747617 8.904377 9.791158 5.444429 4.097456 5.113616 5.514763 4.933521 0.000000 12.509518 5.795662 5.897335 5.958514 7.520679 5.823519 3.414468 3.896892 4.636675 2.150722 3.393287 5.385283 1.084169 2.156434 6.305915 6.185320 9.288198 6.934603 8.567948 7.352895 10.624365 8.903183 8.001306 11.494398 9.909628 11.154718 7.079903 7.255228 5.116625 4.610476 2.469301 4.291011 0.000000 12.096784 6.214446 5.598479 4.816743 6.828537 6.184141 3.896368 3.416721 5.408858 3.394440 2.149757 4.627783 2.156809 1.084143 5.705140 5.149574 8.997224 6.985952 8.332819 7.337674 10.183673 8.732359 7.848146 11.020445 9.681711 10.776802 6.911559 5.983438 5.867257 5.830724 4.290380 2.472155 2.494306 0.000000 9.749782 3.977641 3.909985 2.066710 2.480297 3.973008 4.521172 3.480481 4.781505 5.775534 4.128063 2.124836 6.188310 5.482816 2.588208 1.085741 5.674448 3.544609 4.557370 4.229496 6.348683 6.433824 3.180677 7.557971 7.626123 8.111216 4.891495 2.475385 5.119638 5.725694 6.626286 3.843061 7.254357 6.155556 0.000000 6.519885 4.890989 7.137295 4.406368 5.791762 3.968528 6.539494 6.262854 6.174939 7.599359 7.124103 5.460878 8.329893 8.112949 6.002453 4.575478 2.154140 2.709356 1.085746 2.100916 2.598488 3.451079 2.621839 3.989255 4.589527 4.785576 7.958734 3.919245 6.867213 6.535789 8.032621 7.218415 9.229704 8.878656 4.322193 0.000000 6.794765 3.844771 6.611579 3.818146 6.241077 2.445840 4.727974 4.865524 4.599934 5.365702 5.594828 4.839153 6.051974 6.152654 5.829633 4.389993 2.780425 2.154532 2.117094 1.085248 4.161546 2.773003 3.518138 5.170286 4.121547 5.134647 7.725854 4.051907 5.599852 4.617522 5.642206 6.034363 6.766707 6.929441 4.865473 3.072337 0.000000 4.870714 7.194666 9.362261 6.056508 7.868894 6.173040 8.690716 8.329478 8.436446 9.653441 9.002336 7.545992 10.246820 9.940669 8.161731 6.478092 2.155846 4.971955 2.659957 4.005626 1.084532 3.396213 4.907731 2.139579 3.870125 3.373913 10.190973 5.118093 9.174060 8.734757 10.095237 8.964527 11.086333 10.577631 6.132992 2.325522 4.657960 0.000000 4.861282 5.980999 8.580832 4.968191 8.087109 4.582544 6.557329 6.561739 6.646807 6.973684 6.972837 6.589933 7.381351 7.377304 7.718994 5.895010 2.167393 4.171508 2.778682 2.776297 3.401226 1.083150 5.326181 3.877684 2.129088 3.373403 9.760430 4.704319 7.682501 6.591333 7.252409 7.262454 7.941648 7.937697 6.302140 3.836851 2.145882 4.304970 0.000000 8.662565 3.529513 5.083198 3.522225 3.530543 3.219780 5.274575 4.842655 4.862735 6.561449 5.872101 3.715998 7.355814 7.054546 3.901081 3.022569 4.228648 2.137841 2.867048 2.813135 4.806933 5.306926 1.092078 6.177092 6.572044 6.925868 5.788514 3.540650 5.301641 5.525491 7.107783 5.934991 8.373207 7.896300 2.563348 2.293712 3.821689 4.420101 5.360210 0.000000 10.066339 2.298653 3.945233 4.176031 2.801586 2.662597 4.446615 4.332485 3.659916 5.783792 5.613540 3.325962 6.796410 6.723329 3.067199 3.321114 5.514008 2.157561 4.052739 3.483492 6.277020 6.425779 1.085897 7.659349 7.778264 8.302526 4.452540 4.730675 3.864514 4.347276 6.193673 5.904087 7.805423 7.691482 3.132293 3.693057 4.307059 5.954786 6.249372 1.770887 0.000000 8.904049 3.419646 5.700802 4.929439 4.462181 3.154331 5.695784 5.686510 4.849609 6.911817 6.896671 4.792926 7.939180 7.931084 4.789092 4.452700 4.440683 2.133142 3.053325 2.897326 5.035873 5.510003 1.094109 6.413892 6.790733 7.160619 6.196048 5.087097 5.245112 5.252773 7.207741 7.181612 8.888490 8.876286 4.183327 2.525773 3.878672 4.640805 5.536886 1.761937 1.774814 0.000000 2.873633 9.344962 11.578045 7.764990 10.176180 8.172673 10.574247 10.208975 10.470926 11.361555 10.679542 9.589650 11.796162 11.467122 10.380105 8.457956 3.422168 7.097033 4.621937 5.875474 2.154860 3.877346 7.278620 1.082607 3.408771 2.153862 12.508988 6.666589 11.310089 10.666809 11.783950 10.594341 12.522096 11.964986 8.212364 4.656941 6.190310 2.469024 4.960249 6.801472 8.344915 7.039315 0.000000 2.868699 8.431462 10.941953 6.938611 10.331663 7.034432 8.891742 8.814069 9.077179 9.182804 9.024784 8.844148 9.405246 9.323895 10.021916 8.007776 3.417321 6.546328 4.677324 5.102614 3.868251 2.150679 7.551932 3.406325 1.082664 2.154614 12.146279 6.344585 10.123617 8.982574 9.451629 9.189346 9.838744 9.702314 8.326816 5.553993 4.593802 4.952755 2.452991 7.432323 8.542331 7.644372 4.299783 0.000000 13.777048 3.841043 2.089781 6.222377 2.667381 5.170664 4.645887 4.644450 3.970727 5.774769 5.781402 4.005738 6.714829 6.719377 2.672061 4.980576 9.250847 5.545750 7.811093 6.985102 10.099089 9.981044 4.963172 11.464771 11.356228 12.021862 1.090973 7.259661 3.131323 4.820738 6.131516 6.130215 7.637219 7.642798 4.995462 7.544415 7.503302 9.788240 9.586860 5.396171 3.893154 5.547376 12.166563 11.990044 0.000000 14.773944 4.639218 2.025126 6.713563 3.714555 5.962810 4.497028 4.543696 4.201526 5.317080 5.404742 4.356604 6.060875 6.102460 3.247495 5.570739 10.335748 6.604645 8.950276 7.985828 11.298820 10.896270 6.320739 12.623407 12.257932 13.046382 1.087719 7.929346 3.244727 5.000239 5.675830 5.807238 6.864806 6.928229 5.824372 8.832209 8.319799 11.099658 10.372781 6.730514 5.317523 7.033116 13.391865 12.781487 1.788671 0.000000 14.423648 5.007603 2.092992 6.278355 2.661520 6.208650 5.178935 4.769477 5.001313 6.239929 5.573816 4.065330 6.863791 6.570735 2.697263 5.000691 10.015262 6.533183 8.635087 7.882092 10.814179 10.734369 5.945480 12.143631 12.068311 12.704551 1.090779 7.289105 4.252093 5.976714 6.806743 5.667072 7.792012 7.323811 4.957704 8.347490 8.391471 10.492503 10.360870 6.096293 4.949522 6.684531 12.814579 12.692692 1.787142 1.788364 0.000000 7.353769 4.961353 6.066524 2.092581 4.793134 4.220171 5.610762 4.771475 5.899620 6.642982 5.196195 3.913274 6.961489 6.308600 4.813922 2.623724 3.617447 3.402994 2.944793 3.143834 4.198439 4.347307 3.505065 5.269821 5.385678 5.768481 7.151708 1.091245 6.579977 6.562404 7.410559 4.940160 7.912315 6.864237 2.439223 2.916636 3.725263 4.174696 4.447972 2.708641 4.155050 4.236663 5.951575 6.135192 7.134333 8.032944 7.343941 0.000000 8.351083 5.914141 6.146442 2.088620 5.013615 5.386356 5.933570 4.778130 6.579807 6.860375 4.770850 3.984203 6.861701 5.899861 4.948568 2.701026 5.201771 4.853704 4.701218 4.754574 5.700315 5.701159 4.937387 6.570050 6.567168 6.949139 7.288696 1.092269 7.169802 7.362887 7.790433 4.167189 7.791676 6.225419 2.581099 4.701473 5.140826 5.708310 5.716130 4.122762 5.322925 5.801653 7.176680 7.173985 7.517980 8.132931 7.303222 1.794912 0.000000 7.032776 5.699644 6.716415 2.035762 5.915364 4.808964 5.649125 4.770788 6.308608 6.374089 4.755304 4.387214 6.375715 5.615592 5.623339 3.236117 4.039250 4.345034 3.817568 3.807986 4.778992 4.200052 4.916846 5.534047 5.034702 5.630991 7.988828 1.087878 7.117384 6.871619 7.193393 4.437052 7.197617 5.959580 3.525160 4.208503 3.901055 5.107864 4.105279 4.324360 5.523286 5.702633 6.313231 5.525389 8.148832 8.739534 8.226755 1.783542 1.787278 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.9193,.88,.2651;-2.2494,-.7855,-1.7574;-4.8288,-1.0654,.2867;-.6541,.4396,1.8059;-3.4022,-2.5774,1.1538;-.9576,-.2416,-1.6935;-3.279,1.3237,-.9269;-3.0972,1.0729,.4488;-3.2061,.2553,-1.9993;-3.5842,2.6238,-1.3445;-3.2179,2.139,1.3521;-2.7519,-.2689,.9972;-3.7182,3.67,-.435;-3.5294,3.4262,.9239;-3.65,-1.4178,.8382;-1.5915,-.5024,1.6497;3.6666,-.626,-.4148;-.0833,-1.0685,-1.2193;2.3178,-1.1643,-.603;1.2583,-.5062,-1.1098;4.6663,-1.4776,.0857;4.017,.7075,-.6976;-.3605,-2.4803,-.7893;5.9674,-1.0302,.2958;5.3106,1.1697,-.4937;6.2743,.2931,.0019;-5.7578,-2.1342,.0002;.5464,.0228,2.4977;-4.1542,-.2829,-2.066;-3.0013,.7194,-2.9683;-3.7114,2.8179,-2.4047;-3.0719,1.9436,2.4084;-3.9566,4.6674,-.7871;-3.6221,4.2299,1.6457;-1.3682,-1.4834,2.0581;2.1957,-2.1942,-.2816;1.3521,.5228,-1.4417;4.4214,-2.5092,.3142;3.2761,1.4004,-1.0774;.0041,-2.6397,.2277;-1.4204,-2.7145,-.8217;.1776,-3.1738,-1.4423;6.7251,-1.7003,.6818;5.567,2.1983,-.7138;-5.3091,-2.8486,-.6916;-6.618,-1.652,-.4587;-6.0527,-2.6407,.9201;.9855,-.8455,2.0038;.3144,-.2052,3.5404;1.2321,.8656,2.4424; 0.3262252 0.0694714 0.0651253 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992732605 -1667.77992732620 -0.000000000149 -1667.77992733 2 1.661615383540e+03 -9.265644485646e+03 3.258481759563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7747 328.46 0.6837 0.000 104 106 -0.24465 105 106 0.65031 -1667.64121088 2 Singlet-A 3.9639 312.78 0.2751 0.000 104 106 0.65623 105 106 0.22916 105 107 0.10318 3 Singlet-A 4.1761 296.89 0.1169 0.000 105 106 -0.12456 105 107 0.68566 4 Singlet-A 4.4335 279.65 0.0181 0.000 99 106 -0.13642 103 106 0.67193 105 108 -0.10279 5 Singlet-A 4.4739 277.13 0.0358 0.000 100 106 0.13082 101 106 -0.36548 103 106 0.11972 105 108 0.55971 6 Singlet-A 4.6203 268.35 0.1961 0.000 102 107 0.15713 103 107 -0.12921 104 107 0.65611 7 Singlet-A 4.7660 260.14 0.0129 0.000 102 106 0.67577 8 Singlet-A 4.8379 256.27 0.0102 0.000 103 107 0.47172 103 109 0.12009 104 109 0.13466 104 110 -0.27087 105 109 -0.30005 105 110 0.24269 9 Singlet-A 4.8864 253.73 0.0234 0.000 103 107 0.28146 104 109 -0.14555 104 110 -0.13399 105 109 0.57769 10 Singlet-A 4.9217 251.91 0.0012 0.000 99 106 -0.10891 100 106 0.27437 103 107 -0.25927 105 110 0.55373 105 111 -0.10152 PT60400S 2022-04-30T12:34:16.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11399 -14.36225 -10.30988 -10.24780 -10.24283 -10.22301 -10.22298 -10.21825 -10.21690 -10.19600 -10.19316 -10.18959 -10.18905 -10.18885 -10.18635 -10.18620 -10.18541 -10.18525 -10.18073 -10.17581 -10.17545 -10.17481 -10.17412 -10.16411 -9.47449 -7.23888 -7.22948 -7.22907 -1.11134 -1.09307 -1.08694 -1.02130 -0.89925 -0.89449 -0.86860 -0.85124 -0.81642 -0.79779 -0.76988 -0.76452 -0.74571 -0.74188 -0.73905 -0.71524 -0.69883 -0.68054 -0.63831 -0.62668 -0.62065 -0.60188 -0.59970 -0.58079 -0.55880 -0.54716 -0.53262 -0.52332 -0.51578 -0.50389 -0.49730 -0.49187 -0.48714 -0.48282 -0.47778 -0.47266 -0.47117 -0.46481 -0.45335 -0.44763 -0.43842 -0.43451 -0.43353 -0.42490 -0.42179 -0.41910 -0.41148 -0.40695 -0.40555 -0.39971 -0.38501 -0.37909 -0.37576 -0.36823 -0.36480 -0.36334 -0.36076 -0.35687 -0.35610 -0.35263 -0.34593 -0.34220 -0.32281 -0.31419 -0.31052 -0.29863 -0.28773 -0.27301 -0.27188 -0.26370 -0.25285 -0.23512 -0.22076 -0.06962 -0.04632 -0.02750 -0.02088 -0.01912 -0.00275 0.00320 0.00709 0.00965 0.01455 0.02033 0.02417 0.02639 0.03196 0.03760 0.03987 0.04014 0.04297 0.04478 0.05112 0.05200 0.05590 0.06054 0.06248 0.06295 0.06615 0.06684 0.07055 0.07548 0.07816 0.07974 0.08294 0.08624 0.08830 0.09103 0.09205 0.09709 0.10088 0.10235 0.10468 0.10741 0.11084 0.11653 0.12009 0.12125 0.12402 0.12670 0.12831 0.13036 0.13341 0.13878 0.13897 0.14142 0.14301 0.14648 0.14959 0.14975 0.15242 0.15483 0.15880 0.16037 0.16285 0.16351 0.16619 0.16656 0.17074 0.17407 0.17573 0.17670 0.17976 0.18315 0.18753 0.18858 0.18972 0.19480 0.19594 0.19773 0.20147 0.20380 0.20620 0.20729 0.20800 0.21070 0.21400 0.21515 0.21665 0.21990 0.22137 0.22390 0.22514 0.22716 0.22843 0.23186 0.23392 0.23469 0.23705 0.23765 0.24025 0.24315 0.24600 0.24814 0.25333 0.25703 0.26010 0.26144 0.26322 0.26702 0.26825 0.27349 0.27484 0.27667 0.28066 0.28301 0.28635 0.28912 0.29188 0.29544 0.29658 0.30225 0.30420 0.30727 0.30961 0.31154 0.31180 0.31529 0.31911 0.32145 0.32554 0.33204 0.33370 0.33921 0.34090 0.34337 0.34606 0.34718 0.35167 0.35684 0.35951 0.36256 0.36484 0.37032 0.37093 0.38018 0.38084 0.38855 0.39219 0.39506 0.39921 0.40155 0.40528 0.41375 0.41668 0.42178 0.43411 0.44312 0.44645 0.45311 0.45689 0.45704 0.45874 0.46169 0.46653 0.47776 0.48044 0.48737 0.49398 0.49871 0.50721 0.50959 0.51247 0.51634 0.52555 0.52994 0.53336 0.53822 0.54920 0.54960 0.55348 0.55570 0.55931 0.56327 0.56551 0.56845 0.57459 0.57845 0.58223 0.58388 0.58636 0.59049 0.59891 0.60197 0.60959 0.61404 0.61899 0.62221 0.62952 0.63468 0.63657 0.64701 0.65097 0.65526 0.65749 0.66153 0.66380 0.66808 0.67138 0.67722 0.68340 0.68670 0.68841 0.69122 0.69421 0.69987 0.70111 0.70751 0.70927 0.71400 0.72054 0.72218 0.72588 0.73089 0.73251 0.74059 0.74357 0.74485 0.74646 0.75333 0.75690 0.76041 0.76832 0.77064 0.77618 0.78438 0.78665 0.79227 0.79903 0.80097 0.80731 0.81377 0.82275 0.82817 0.83551 0.84197 0.84419 0.84545 0.84868 0.85392 0.86037 0.86182 0.86403 0.86893 0.87019 0.87394 0.88741 0.89259 0.90750 0.91608 0.91697 0.91750 0.92800 0.93209 0.93315 0.94110 0.94773 0.96068 0.96226 0.97117 0.97887 0.98973 0.99219 0.99385 1.00018 1.00996 1.01080 1.02189 1.02838 1.03142 1.03605 1.04935 1.05522 1.06532 1.06819 1.07284 1.07464 1.07782 1.08379 1.08761 1.09170 1.09598 1.10466 1.11309 1.12013 1.12252 1.13246 1.13991 1.15183 1.15538 1.16698 1.17591 1.18156 1.19054 1.21039 1.21496 1.21580 1.22587 1.23530 1.23719 1.24687 1.25187 1.27395 1.27849 1.29348 1.30032 1.31500 1.32341 1.32570 1.34111 1.34232 1.37020 1.38344 1.39005 1.40330 1.41467 1.42175 1.42978 1.44412 1.44914 1.45480 1.45748 1.47472 1.47701 1.48707 1.49242 1.50081 1.50376 1.51002 1.51982 1.52460 1.52976 1.53903 1.54461 1.54853 1.55556 1.55690 1.56518 1.56981 1.57363 1.57861 1.58068 1.58419 1.59159 1.59744 1.60622 1.61150 1.61983 1.62822 1.63515 1.63810 1.64517 1.64946 1.65555 1.66630 1.67331 1.68626 1.69335 1.69780 1.70733 1.71487 1.71934 1.72034 1.72949 1.73215 1.73694 1.74553 1.75405 1.75870 1.76036 1.76488 1.77315 1.78224 1.78884 1.79382 1.80150 1.80713 1.81796 1.82894 1.83473 1.84604 1.85575 1.86005 1.86598 1.86774 1.88186 1.89517 1.89733 1.90391 1.90947 1.91319 1.91570 1.92177 1.92685 1.93986 1.94607 1.95134 1.95780 1.96312 1.97125 1.97825 1.98253 1.98729 1.99488 2.00082 2.01133 2.02786 2.03962 2.04870 2.05555 2.05656 2.05840 2.07257 2.07618 2.08930 2.09439 2.09911 2.11734 2.11886 2.13727 2.14173 2.15119 2.15935 2.16335 2.17768 2.18817 2.20246 2.21366 2.22467 2.23202 2.24059 2.24864 2.25460 2.26510 2.27219 2.28166 2.29327 2.30563 2.31967 2.32140 2.34740 2.36404 2.36851 2.38975 2.40557 2.41290 2.41419 2.42732 2.43526 2.44620 2.46314 2.46795 2.49092 2.50343 2.50858 2.52025 2.52905 2.53591 2.53926 2.54046 2.55800 2.56713 2.57609 2.58442 2.59433 2.61180 2.61324 2.61809 2.62669 2.63180 2.63701 2.65175 2.65469 2.66379 2.66752 2.67480 2.68662 2.69874 2.70680 2.71286 2.71737 2.72180 2.73190 2.73748 2.74044 2.75398 2.75888 2.76157 2.76923 2.77752 2.78109 2.78572 2.78893 2.79286 2.79891 2.80729 2.81582 2.82272 2.83428 2.84136 2.84724 2.85608 2.86250 2.86500 2.86596 2.88111 2.88615 2.89803 2.90961 2.91967 2.93192 2.93974 2.94853 2.95095 2.97034 2.98572 3.00072 3.01523 3.02696 3.03404 3.04772 3.05422 3.06582 3.07728 3.08736 3.09251 3.11205 3.12027 3.13175 3.13461 3.14097 3.15905 3.18822 3.19489 3.20540 3.21700 3.22491 3.23399 3.24183 3.25362 3.25794 3.29621 3.32718 3.34643 3.35679 3.36739 3.37729 3.40590 3.42495 3.43906 3.44535 3.46380 3.50189 3.55207 3.55939 3.58202 3.58956 3.60336 3.60494 3.61609 3.66281 3.66870 3.76560 3.79795 3.79910 3.80888 3.81880 3.82973 3.85158 3.85655 3.86619 3.88718 3.94742 4.00042 4.01633 4.03080 4.04368 4.04517 4.06912 4.08132 4.10028 4.12688 4.14481 4.14925 4.17366 4.20422 4.30942 4.33619 4.36349 4.40297 4.42971 4.58705 4.79628 4.83299 4.85682 5.07182 5.09798 5.11020 5.18938 5.24317 5.40824 5.42889 5.50350 5.64321 5.77241 5.79507 5.89314 9.77264 23.55637 23.63857 23.76899 23.82120 23.86280 23.88519 23.91769 23.92592 23.93470 23.94461 23.94497 23.97192 23.99287 24.02375 24.02715 24.05768 24.09703 24.09727 24.16877 24.18382 24.21289 24.22609 25.82220 26.12279 26.58822 35.59331 49.91527 49.94997 49.98086 50.04745 215.76356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H 0.355542 0.159272 -0.086052 -0.012036 -0.391770 -0.399116 0.319865 -0.080698 -0.434774 -0.103260 0.035083 0.398982 -0.158973 -0.435530 -0.198671 -0.598717 1.336710 -0.084664 0.195923 -0.581850 -0.514632 -0.813359 -0.840106 -0.580370 -0.828771 0.845046 -0.226458 -0.250654 0.224228 0.177763 0.158350 0.155148 0.164198 0.165072 0.195692 0.171622 0.166196 0.169969 0.177127 0.196282 0.187321 0.196152 0.185497 0.184300 0.183051 0.183027 0.180460 0.187761 0.182402 0.182418 -0.00000 0.4454 -0.6376 1.2847 1.5018 -180.0874 -163.7766 -164.9864 -12.6771 11.9091 -0.9453 -10.4706 5.8402 4.6304 -12.6771 11.9091 -0.9453 -314.2611 29.8474 34.1857 17.4105 -67.5748 -39.7434 -32.0285 12.6010 -16.4408 -27.8642 -18034.2833 -2801.2464 -1506.2841 85.1083 284.0370 -155.8581 50.3073 67.9531 -17.8934 -3086.5006 -3117.7205 -735.4110 -48.2253 72.3258 -27.2510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Electronic spectrum enoxystrobin CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7799273 RMSD=8.392e-10 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2743096981 2.3042180949 2.0623988539 0 -2.0814005857 0.1186232529 -2.1756945993 0 -4.3530558612 -2.1242139224 -1.3276406364 0 -0.7100507488 -1.1543963881 1.4632564158 0 -2.5057918773 -3.400595362 -1.5048420775 0 -0.9991971671 0.7548402015 -1.5488454269 0 -3.6263872397 0.7093189413 -0.3148586371 0 -3.3037691091 -0.3754227813 0.5265364081 0 -3.3089917815 0.7556839883 -1.7960175965 0 -4.3155013245 1.802229177 0.2221462476 0 -3.6755416562 -0.3169908361 1.8775061408 0 -2.5569453426 -1.5779197269 0.0610424655 0 -4.6939447282 1.83972862 1.562008205 0 -4.3676030324 0.773168323 2.3972212722 0 -3.0939084657 -2.4595380695 -0.981223612 0 -1.3439384103 -1.9081323107 0.5573942957 0 3.6037324886 0.7290983758 -0.1426052579 0 0.1009763745 0.0796934588 -1.6304500384 0 2.4585680066 0.1694891869 -0.8636036329 0 1.2280274332 0.7085710456 -0.9504534666 0 4.8325126445 0.0494388575 -0.2017220161 0 3.5393500096 1.9099951858 0.6205058304 0 0.2661408809 -1.2389437419 -2.3297249611 0 5.9594808788 0.5209412501 0.4653098905 0 4.6545311759 2.3940039688 1.2919139587 0 5.8557379686 1.6921584441 1.206350093 0 -4.9497155724 -2.8703565233 -2.411434912 0 0.5961706399 -1.6257539954 1.8695585501 0 -4.0643480753 0.2088877291 -2.3648437254 0 -3.3007579109 1.7943632781 -2.1386238554 0 -4.5520855218 2.64183118 -0.4235752576 0 -3.4208476037 -1.1502044915 2.5226754783 0 -5.2284710451 2.6992096422 1.9505895934 0 -4.6472512413 0.7882479186 3.4445683208 0 -0.8254886864 -2.7995732115 0.2177217678 0 2.6561225911 -0.7782404859 -1.3551580284 0 1.0031511758 1.6561714071 -0.4716558718 0 4.9079336993 -0.8644901744 -0.7807343671 0 2.6104886183 2.4614567007 0.7000065681 0 0.7173222095 -1.9672540237 -1.6525004016 0 -0.6816196849 -1.6320193204 -2.685273607 0 0.943833857 -1.1193854623 -3.1803203189 0 6.8981721864 -0.0153986465 0.4084146931 0 4.5914593466 3.3028744552 1.8768392013 0 -4.3537062656 -2.7596189552 -3.3184803138 0 -5.9365056994 -2.4346897395 -2.551334866 0 -5.0347129705 -3.9252902208 -2.1474471601 0 1.2383307306 -1.7591111498 0.9973986322 0 0.4980575592 -2.5634684969 2.4210262895 0 1.0062052122 -0.8525675789 2.515725872 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2743,2.3042,2.0624;-2.0814,.1186,-2.1757;-4.3531,-2.1242,-1.3276;-.7101,-1.1544,1.4633;-2.5058,-3.4006,-1.5048;-.9992,.7548,-1.5488;-3.6264,.7093,-.3149;-3.3038,-.3754,.5265;-3.309,.7557,-1.796;-4.3155,1.8022,.2221;-3.6755,-.317,1.8775;-2.5569,-1.5779,.061;-4.6939,1.8397,1.562;-4.3676,.7732,2.3972;-3.0939,-2.4595,-.9812;-1.3439,-1.9081,.5574;3.6037,.7291,-.1426;.101,.0797,-1.6304;2.4586,.1695,-.8636;1.228,.7086,-.9505;4.8325,.0494,-.2017;3.5394,1.91,.6205;.2661,-1.2389,-2.3297;5.9595,.5209,.4653;4.6545,2.394,1.2919;5.8557,1.6922,1.2064;-4.9497,-2.8704,-2.4114;.5962,-1.6258,1.8696;-4.0643,.2089,-2.3648;-3.3008,1.7944,-2.1386;-4.5521,2.6418,-.4236;-3.4208,-1.1502,2.5227;-5.2285,2.6992,1.9506;-4.6473,.7882,3.4446;-.8255,-2.7996,.2177;2.6561,-.7782,-1.3552;1.0032,1.6562,-.4717;4.9079,-.8645,-.7807;2.6105,2.4615,.7;.7173,-1.9673,-1.6525;-.6816,-1.632,-2.6853;.9438,-1.1194,-3.1803;6.8982,-.0154,.4084;4.5915,3.3029,1.8768;-4.3537,-2.7596,-3.3185;-5.9365,-2.4347,-2.5513;-5.0347,-3.9253,-2.1474;1.2383,-1.7591,.9974;.4981,-2.5635,2.421;1.0062,-.8526,2.5157; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF37 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1466 A 1298 A 1298 1883 1466 105 105 2677.8092940427 50 50 50 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 -0.0587085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500837 0.000000 12.895697 3.303019 0.000000 8.721869 4.091839 4.690537 0.000000 11.870994 3.607638 2.252318 4.132760 0.000000 9.159289 1.403166 4.425636 3.577925 4.420340 0.000000 11.270326 2.489702 3.095591 3.891034 4.423030 2.902916 0.000000 11.019760 3.006712 2.756310 2.865592 3.730273 3.300872 1.410210 0.000000 11.370647 1.434218 3.098913 4.585386 4.243179 2.322982 1.515494 2.583348 0.000000 11.745733 3.684478 4.221398 4.825066 5.772947 3.902731 1.399180 2.420418 2.486223 0.000000 11.260736 4.377155 3.741396 3.109178 4.724110 4.477893 2.421196 1.402408 3.844446 2.764210 0.000000 10.757788 2.847349 2.335143 2.357243 2.403489 3.234206 2.552737 1.490110 3.075704 3.813644 2.478052 0.000000 11.987713 4.874219 4.917226 4.984571 6.454036 4.950308 2.437239 2.812772 3.790724 1.392787 2.405852 4.301161 0.000000 11.746929 5.154290 4.719071 4.238571 6.009388 5.188250 2.812269 2.439358 4.324837 2.406789 1.391941 3.776748 1.393424 0.000000 11.809190 3.016430 1.348295 3.655360 1.227048 3.878432 3.281651 2.580875 3.323824 4.593805 3.619550 1.466935 5.245173 4.846295 0.000000 9.709950 3.481575 3.557364 1.338102 2.798244 3.412699 3.580705 2.488190 4.061514 4.765434 3.116216 1.351588 5.126232 4.440370 2.394533 0.000000 4.562475 6.068515 8.535583 4.973436 7.499090 4.813017 7.232198 7.027183 7.107759 7.999932 7.626466 6.581623 8.543457 8.366293 7.465191 5.650171 0.000000 8.369131 2.249795 4.978685 3.428084 4.350107 1.293393 4.002555 4.056108 3.480267 5.089648 5.169642 3.559969 6.023353 6.055679 4.132370 3.290272 3.860662 0.000000 6.025772 4.726043 7.202404 4.148144 6.148297 3.573280 6.133451 5.952642 5.871777 7.052142 6.736293 5.391084 7.735097 7.589072 6.144560 4.560132 1.464378 2.480797 0.000000 6.941246 3.577928 6.270202 3.612865 5.579785 2.306674 4.895848 4.888120 4.615381 5.770770 5.752749 4.536208 6.531595 6.520903 5.358824 3.966831 2.509385 1.458810 1.346247 0.000000 4.021523 7.190518 9.506163 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3.204339 6.558697 0.000000 11.390373 2.072754 4.137665 5.327334 5.293510 2.593382 2.146969 3.436722 1.093756 2.569631 4.552755 4.094396 3.954454 4.770208 4.413393 4.980575 7.265732 3.843193 6.118474 4.806307 8.540869 7.376533 4.686175 9.703303 8.684169 9.748883 4.955108 6.553532 1.774254 0.000000 12.089569 3.942180 4.855114 5.721251 6.470500 4.177318 2.145540 3.400710 2.643186 1.085293 3.849407 4.692732 2.146167 3.388632 5.334906 5.653024 8.381817 5.447209 7.446836 6.117581 9.738604 8.191277 6.473726 10.760173 9.368357 10.577397 5.873152 7.069320 3.150496 2.285917 0.000000 11.248612 5.047645 4.079539 2.910465 4.703454 5.105964 3.398775 2.144427 4.721867 3.848338 1.084139 2.643654 3.388710 2.147428 3.754804 2.958097 7.744690 5.582503 6.912019 6.093415 8.773793 7.837565 6.094879 9.747617 8.904377 9.791158 5.444429 4.097456 5.113616 5.514763 4.933521 0.000000 12.509518 5.795662 5.897335 5.958514 7.520679 5.823519 3.414468 3.896892 4.636675 2.150722 3.393287 5.385283 1.084169 2.156434 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6.567168 6.949139 7.288696 1.092269 7.169802 7.362887 7.790433 4.167189 7.791676 6.225419 2.581099 4.701473 5.140826 5.708310 5.716130 4.122762 5.322925 5.801653 7.176680 7.173985 7.517980 8.132931 7.303222 1.794912 0.000000 7.032776 5.699644 6.716415 2.035762 5.915364 4.808964 5.649125 4.770788 6.308608 6.374089 4.755304 4.387214 6.375715 5.615592 5.623339 3.236117 4.039250 4.345034 3.817568 3.807986 4.778992 4.200052 4.916846 5.534047 5.034702 5.630991 7.988828 1.087878 7.117384 6.871619 7.193393 4.437052 7.197617 5.959580 3.525160 4.208503 3.901055 5.107864 4.105279 4.324360 5.523286 5.702633 6.313231 5.525389 8.148832 8.739534 8.226755 1.783542 1.787278 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.9193,.88,.2651;-2.2494,-.7855,-1.7574;-4.8288,-1.0654,.2867;-.6541,.4396,1.8059;-3.4022,-2.5774,1.1538;-.9576,-.2416,-1.6935;-3.279,1.3237,-.9269;-3.0972,1.0729,.4488;-3.2061,.2553,-1.9993;-3.5842,2.6238,-1.3445;-3.2179,2.139,1.3521;-2.7519,-.2689,.9972;-3.7182,3.67,-.435;-3.5294,3.4262,.9239;-3.65,-1.4178,.8382;-1.5915,-.5024,1.6497;3.6666,-.626,-.4148;-.0833,-1.0685,-1.2193;2.3178,-1.1643,-.603;1.2583,-.5062,-1.1098;4.6663,-1.4776,.0857;4.017,.7075,-.6976;-.3605,-2.4803,-.7893;5.9674,-1.0302,.2958;5.3106,1.1697,-.4937;6.2743,.2931,.0019;-5.7578,-2.1342,.0002;.5464,.0228,2.4977;-4.1542,-.2829,-2.066;-3.0013,.7194,-2.9683;-3.7114,2.8179,-2.4047;-3.0719,1.9436,2.4084;-3.9566,4.6674,-.7871;-3.6221,4.2299,1.6457;-1.3682,-1.4834,2.0581;2.1957,-2.1942,-.2816;1.3521,.5228,-1.4417;4.4214,-2.5092,.3142;3.2761,1.4004,-1.0774;.0041,-2.6397,.2277;-1.4204,-2.7145,-.8217;.1776,-3.1738,-1.4423;6.7251,-1.7003,.6818;5.567,2.1983,-.7138;-5.3091,-2.8486,-.6916;-6.618,-1.652,-.4587;-6.0527,-2.6407,.9201;.9855,-.8455,2.0038;.3144,-.2052,3.5404;1.2321,.8656,2.4424; 0.3262252 0.0694714 0.0651253 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= 1298 RedAO= T EigKep= 1.06D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 7.98D-07 NBFU= 1291 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= 1401 1401 1401 1401 1401 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78623961503 -1667.86719945826 -0.080959843233 -1667.86722844106 -0.000028982795 -1667.86756691771 -0.000338476656 -1667.86761887263 -0.000051954918 -1667.86762474866 -0.000005876026 -1667.86762533508 -0.000000586418 -1667.86762539024 -0.000000055164 -1667.86762539587 -0.000000005633 -1667.86762539637 -0.000000000495 -1667.86762539601 0.000000000359 -1667.86762539640 -0.000000000393 -1667.86762540 12 1.661221695750e+03 -9.265660424719e+03 3.258803688356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. PT67635.800S 2022-04-30T13:44:56.000 -101.55794 -19.17416 -19.17137 -19.16972 -19.11198 -14.36114 -10.30626 -10.24554 -10.24085 -10.22085 -10.22077 -10.21621 -10.21481 -10.19468 -10.19157 -10.18790 -10.18735 -10.18723 -10.18487 -10.18474 -10.18376 -10.18312 -10.17922 -10.17431 -10.17395 -10.17336 -10.17266 -10.16254 -9.47264 -7.23632 -7.22801 -7.22760 -1.10735 -1.08927 -1.08385 -1.01745 -0.89646 -0.89160 -0.86657 -0.84892 -0.81419 -0.79576 -0.76809 -0.76272 -0.74383 -0.74001 -0.73682 -0.71386 -0.69694 -0.67856 -0.63668 -0.62499 -0.61911 -0.60038 -0.59801 -0.57922 -0.55706 -0.54529 -0.53105 -0.52183 -0.51422 -0.50222 -0.49568 -0.49059 -0.48535 -0.48135 -0.47640 -0.47172 -0.46980 -0.46343 -0.45189 -0.44638 -0.43683 -0.43314 -0.43220 -0.42321 -0.42061 -0.41770 -0.41024 -0.40655 -0.40413 -0.39847 -0.38385 -0.37758 -0.37518 -0.36741 -0.36338 -0.36249 -0.35995 -0.35623 -0.35545 -0.35139 -0.34486 -0.34095 -0.32195 -0.31346 -0.31000 -0.29738 -0.28687 -0.27237 -0.27145 -0.26317 -0.25242 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1.16998 1.17218 1.17839 1.17909 1.18347 1.18797 1.18853 1.19550 1.19682 1.19981 1.20221 1.20481 1.20727 1.21009 1.21287 1.21525 1.22029 1.22474 1.22824 1.23112 1.23475 1.24026 1.24284 1.24804 1.25427 1.25637 1.25870 1.26586 1.26864 1.27024 1.27360 1.27540 1.27633 1.28194 1.28474 1.28702 1.29139 1.29311 1.29587 1.30018 1.30400 1.31198 1.31492 1.31648 1.32051 1.32440 1.32639 1.32961 1.33329 1.33670 1.33947 1.34488 1.34640 1.34758 1.35436 1.35603 1.36285 1.36607 1.36836 1.37448 1.37735 1.38460 1.38795 1.39038 1.39494 1.39945 1.40307 1.40496 1.41128 1.41481 1.41875 1.42279 1.42560 1.42970 1.43327 1.44065 1.44378 1.44893 1.44973 1.45528 1.45888 1.46571 1.46901 1.47256 1.47689 1.47820 1.48181 1.48629 1.49617 1.50386 1.50519 1.50867 1.50951 1.51988 1.52163 1.52274 1.53208 1.53421 1.53960 1.54321 1.54705 1.55005 1.55542 1.55950 1.56692 1.57146 1.57431 1.57748 1.58971 1.59660 1.59911 1.60583 1.60918 1.61454 1.62231 1.62910 1.63480 1.64005 1.64314 1.64823 1.65784 1.66623 1.66791 1.67678 1.68007 1.68302 1.68754 1.69572 1.70038 1.71049 1.71638 1.72010 1.72769 1.73420 1.73565 1.74338 1.75295 1.75757 1.76502 1.76908 1.77624 1.78818 1.79618 1.80389 1.80632 1.81788 1.82399 1.83145 1.84100 1.85754 1.87358 1.87899 1.88595 1.89303 1.90586 1.91105 1.92014 1.92732 1.93138 1.93899 1.94110 1.95057 1.96030 1.96404 1.97006 1.97648 1.97997 1.98462 1.99234 1.99495 1.99778 2.00587 2.01026 2.01201 2.02424 2.02665 2.03195 2.03579 2.04244 2.05156 2.05667 2.06594 2.06740 2.07106 2.08212 2.08482 2.09478 2.09844 2.10224 2.11464 2.12332 2.13747 2.14156 2.14441 2.14778 2.15667 2.15957 2.17001 2.17461 2.18466 2.19012 2.19413 2.19775 2.20255 2.20807 2.21406 2.22097 2.22699 2.23358 2.24126 2.24481 2.25711 2.26723 2.27215 2.27599 2.29134 2.29339 2.30161 2.31500 2.32419 2.32693 2.33229 2.34077 2.36084 2.36614 2.38970 2.39306 2.39904 2.40223 2.40726 2.42247 2.42443 2.43878 2.45161 2.46772 2.48226 2.49453 2.50833 2.52344 2.52593 2.53446 2.53672 2.55467 2.56310 2.57355 2.58151 2.59315 2.59483 2.60725 2.62009 2.62765 2.62961 2.64376 2.65762 2.66535 2.68139 2.69919 2.70941 2.71244 2.71713 2.72156 2.74204 2.75461 2.76302 2.77057 2.77865 2.78153 2.78774 2.79250 2.80205 2.80673 2.81131 2.82026 2.82223 2.82787 2.83604 2.83761 2.84456 2.85228 2.85320 2.86087 2.86571 2.86682 2.86964 2.87603 2.88116 2.88771 2.89445 2.89893 2.90334 2.90842 2.91087 2.91908 2.92073 2.92166 2.92633 2.92997 2.93859 2.94165 2.94702 2.94775 2.95486 2.96143 2.96756 2.97360 2.97882 2.98705 2.99192 3.00309 3.01168 3.01840 3.02497 3.02686 3.03167 3.04538 3.04862 3.06032 3.06780 3.07548 3.07658 3.08069 3.09689 3.10432 3.10642 3.10742 3.11187 3.12967 3.13253 3.13803 3.14390 3.15034 3.15731 3.16688 3.17092 3.17601 3.17805 3.19043 3.19296 3.20803 3.20993 3.21685 3.21962 3.22551 3.23826 3.24208 3.25001 3.25859 3.26065 3.26308 3.27009 3.27552 3.27753 3.28305 3.28945 3.29592 3.30221 3.30300 3.31020 3.31170 3.31796 3.32805 3.33433 3.34432 3.34889 3.35204 3.35477 3.36190 3.36562 3.37022 3.37950 3.38172 3.38704 3.38893 3.39954 3.40233 3.40792 3.41527 3.41579 3.42403 3.43545 3.43898 3.44803 3.45054 3.45795 3.46810 3.47791 3.48887 3.49629 3.51020 3.51334 3.51859 3.52730 3.52920 3.53423 3.55007 3.55562 3.56209 3.57048 3.57687 3.58384 3.58828 3.59703 3.60203 3.60608 3.61736 3.62263 3.62759 3.63144 3.64126 3.64195 3.65165 3.65575 3.66252 3.66391 3.66446 3.67118 3.67706 3.68465 3.69281 3.69893 3.71658 3.72631 3.73125 3.74328 3.74760 3.75111 3.76386 3.76794 3.77476 3.78409 3.79064 3.79326 3.79740 3.81372 3.81553 3.82193 3.83769 3.83869 3.86443 3.87183 3.87599 3.89187 3.89240 3.90437 3.90863 3.92354 3.92780 3.93821 3.95170 3.95862 3.96258 3.97873 3.99294 3.99633 4.00498 4.01749 4.02677 4.03958 4.05641 4.06315 4.08986 4.10053 4.10724 4.11593 4.13280 4.15638 4.17220 4.17869 4.18437 4.19190 4.19510 4.20887 4.22085 4.22175 4.22596 4.23279 4.24591 4.24848 4.25215 4.26134 4.26928 4.27798 4.27908 4.28673 4.28959 4.30764 4.31180 4.31242 4.31677 4.32553 4.33919 4.34371 4.35097 4.35615 4.36042 4.36625 4.37054 4.37337 4.39016 4.39385 4.39784 4.40413 4.41377 4.41697 4.42603 4.42949 4.43717 4.44016 4.44594 4.45664 4.45847 4.46171 4.46809 4.48281 4.48986 4.49331 4.49790 4.50119 4.50438 4.50920 4.51716 4.52960 4.53530 4.53869 4.54262 4.54722 4.55107 4.55442 4.56105 4.56721 4.58240 4.59427 4.60278 4.60435 4.61620 4.61739 4.63800 4.64219 4.65818 4.66943 4.68475 4.69481 4.70475 4.71665 4.73037 4.74965 4.75546 4.77401 4.79481 4.80032 4.81281 4.82240 4.83500 4.84388 4.85604 4.89323 4.90538 4.92292 4.93238 4.97156 4.98472 4.99844 5.06672 5.07587 5.07918 5.09835 5.11652 5.12655 5.14802 5.15227 5.16497 5.17276 5.20091 5.20177 5.22774 5.25505 5.26143 5.29203 5.30296 5.32698 5.34152 5.35225 5.36368 5.37334 5.39965 5.42578 5.43541 5.44697 5.47118 5.47679 5.49076 5.53482 5.54874 5.55428 5.58690 5.61340 5.61903 5.63194 5.65994 5.68269 5.68805 5.69674 5.71987 5.73823 5.77227 5.78498 5.79625 5.81765 5.82296 5.82864 5.84404 5.85087 5.85620 5.86870 5.87673 5.89517 5.90882 5.92213 5.93258 5.94418 5.94961 5.95395 5.96076 5.97076 6.00673 6.01767 6.02476 6.08155 6.10934 6.14599 6.15669 6.20358 6.21269 6.29723 6.33042 6.35676 6.39986 6.41963 6.47645 6.51980 6.54542 6.59851 6.61522 6.87813 6.97718 6.98032 7.04406 7.07657 7.10121 7.10554 7.12482 7.13872 7.14623 7.15423 7.17277 7.17628 7.18202 7.19811 7.22179 7.23688 7.24514 7.26488 7.26845 7.27567 7.29032 7.29608 7.30635 7.31751 7.32409 7.33718 7.34177 7.34557 7.35819 7.37127 7.37740 7.38584 7.40128 7.40642 7.41632 7.41970 7.42523 7.42789 7.44283 7.45744 7.46643 7.47837 7.48621 7.49301 7.51242 7.52847 7.54104 7.55302 7.55921 7.57397 7.59305 7.61970 7.63608 7.64333 7.65849 7.67442 7.68892 7.70757 7.71659 7.73264 7.74612 7.77179 7.79878 7.80637 7.82679 7.85151 7.86573 7.88004 7.88643 7.89945 7.90252 7.94492 7.94866 7.95482 7.95722 7.95794 7.97499 7.97621 7.98446 7.99569 7.99999 8.02889 8.04897 8.06440 8.08113 8.11148 8.12365 8.15505 8.16782 8.19702 8.21321 8.23650 8.26492 8.26921 8.28483 8.32944 8.33627 8.34300 8.37847 8.38793 8.43351 8.44297 8.44756 8.50227 8.51071 8.53202 8.58584 8.63677 8.66894 8.75730 8.94944 9.36704 9.39633 10.02160 10.34190 10.47590 10.65854 11.11831 11.25951 14.40343 14.44596 14.45649 14.47899 14.48506 14.50927 14.52835 14.53137 14.53992 14.56733 14.58226 14.68499 14.79326 14.91783 14.95398 14.99117 15.07963 15.09346 15.15247 15.24316 24.00083 24.05261 24.30273 24.32614 24.43368 24.44486 24.51975 24.55218 24.92777 24.96174 24.98386 24.99339 25.12982 25.14061 25.33222 25.34765 25.40506 25.40879 25.67400 25.70941 25.78341 25.80581 26.02656 27.08620 28.09480 36.24785 50.23425 50.27592 50.30524 50.48309 216.03027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C 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 H H H H H H H H H H -0.325680 -0.268015 -0.532112 -0.485347 -0.838726 -0.793975 0.485951 0.562676 0.207488 -0.557267 -0.395815 0.311269 -0.432557 -0.254749 0.283955 0.105273 0.983492 0.511809 0.012402 -0.187307 -0.343580 -0.601325 -0.637638 -0.650965 -0.839269 1.184611 -0.100346 -0.140379 0.191415 0.140429 0.148323 0.149810 0.156545 0.156141 0.211337 0.155938 0.159011 0.159660 0.165430 0.189264 0.178594 0.184585 0.165338 0.166980 0.181928 0.163724 0.164642 0.207049 0.168686 0.171295 -0.00000 0.3769 -0.5371 1.2158 1.3815 -180.1402 -164.0139 -164.7909 -12.8813 11.6566 -0.5844 -10.4919 5.6345 4.8574 -12.8813 11.6566 -0.5844 -315.9772 28.9892 33.4269 18.9738 -66.0893 -39.9144 -30.8405 12.1888 -16.5017 -27.9143 -18032.2936 -2807.5691 -1507.0249 68.0136 273.6895 -150.9077 50.6159 65.5066 -16.3377 -3095.6964 -3110.7056 -735.5527 -44.3408 71.9339 -25.4232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Single Point enoxystrobin CONF37water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8676254 RMSD=3.404e-09 Dipole=0.2292109,-0.4400411,0.2219172 Quadrupole=-0.5659537,-2.4785419,3.0444956,-14.0331432,-1.6092426,-2.3120833 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2743096981 2.3042180949 2.0623988539 0 -2.0814005857 0.1186232529 -2.1756945993 0 -4.3530558612 -2.1242139224 -1.3276406364 0 -0.7100507488 -1.1543963881 1.4632564158 0 -2.5057918773 -3.400595362 -1.5048420775 0 -0.9991971671 0.7548402015 -1.5488454269 0 -3.6263872397 0.7093189413 -0.3148586371 0 -3.3037691091 -0.3754227813 0.5265364081 0 -3.3089917815 0.7556839883 -1.7960175965 0 -4.3155013245 1.802229177 0.2221462476 0 -3.6755416562 -0.3169908361 1.8775061408 0 -2.5569453426 -1.5779197269 0.0610424655 0 -4.6939447282 1.83972862 1.562008205 0 -4.3676030324 0.773168323 2.3972212722 0 -3.0939084657 -2.4595380695 -0.981223612 0 -1.3439384103 -1.9081323107 0.5573942957 0 3.6037324886 0.7290983758 -0.1426052579 0 0.1009763745 0.0796934588 -1.6304500384 0 2.4585680066 0.1694891869 -0.8636036329 0 1.2280274332 0.7085710456 -0.9504534666 0 4.8325126445 0.0494388575 -0.2017220161 0 3.5393500096 1.9099951858 0.6205058304 0 0.2661408809 -1.2389437419 -2.3297249611 0 5.9594808788 0.5209412501 0.4653098905 0 4.6545311759 2.3940039688 1.2919139587 0 5.8557379686 1.6921584441 1.206350093 0 -4.9497155724 -2.8703565233 -2.411434912 0 0.5961706399 -1.6257539954 1.8695585501 0 -4.0643480753 0.2088877291 -2.3648437254 0 -3.3007579109 1.7943632781 -2.1386238554 0 -4.5520855218 2.64183118 -0.4235752576 0 -3.4208476037 -1.1502044915 2.5226754783 0 -5.2284710451 2.6992096422 1.9505895934 0 -4.6472512413 0.7882479186 3.4445683208 0 -0.8254886864 -2.7995732115 0.2177217678 0 2.6561225911 -0.7782404859 -1.3551580284 0 1.0031511758 1.6561714071 -0.4716558718 0 4.9079336993 -0.8644901744 -0.7807343671 0 2.6104886183 2.4614567007 0.7000065681 0 0.7173222095 -1.9672540237 -1.6525004016 0 -0.6816196849 -1.6320193204 -2.685273607 0 0.943833857 -1.1193854623 -3.1803203189 0 6.8981721864 -0.0153986465 0.4084146931 0 4.5914593466 3.3028744552 1.8768392013 0 -4.3537062656 -2.7596189552 -3.3184803138 0 -5.9365056994 -2.4346897395 -2.551334866 0 -5.0347129705 -3.9252902208 -2.1474471601 0 1.2383307306 -1.7591111498 0.9973986322 0 0.4980575592 -2.5634684969 2.4210262895 0 1.0062052122 -0.8525675789 2.515725872