Gaussian 16 GINC-DUBNIO APULGAR Optimization benazolin_ethyl CONF1 gas EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 70 70 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C11H10ClNO3S)] C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.64059999999984 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1783,-1.8436,-1.0034;-2.9477,1.2388,.4193;3.0062,1.086,-.2349;-1.206,3.0701,-.3371;1.4508,.708,1.3414;-.5622,.8671,-.5018;-1.0322,-.4057,-.214;.7767,1.2148,-.9045;-2.3378,-.3843,.2945;-1.4276,1.9004,-.1986;-.421,-1.6474,-.369;-3.0203,-1.5322,.6455;1.7662,.9588,.2148;-1.0991,-2.8053,-.0144;-2.3872,-2.7533,.4891;4.0782,.8629,.6895;4.3786,-.6108,.8607;1.0674,.6984,-1.8168;.7782,2.282,-1.1342;-4.0264,-1.4732,1.0375;-.6022,-3.7571,-.1386;-2.895,-3.6686,.7589;4.9297,1.3836,.2534;3.8501,1.3295,1.649;4.6123,-1.0816,-.094;5.2457,-.729,1.5114;3.545,-1.142,1.3168; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4121706/Gau-11176.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4121706/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/benaz #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 benazolin_ethyl CONF1 gas 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7317 1.7383 1.7693 1.3252 1.433 1.1985 1.1964 1.3869 1.4408 1.3815 1.4013 1.3926 1.5158 1.0878 1.0915 1.3808 1.388 1.3843 1.0814 1.384 1.0808 1.0809 1.5137 1.0892 1.091 1.0898 1.0905 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.2981 117.7829 126.4733 115.377 117.5744 112.1507 130.2706 117.5732 111.0632 111.6031 107.2196 111.3859 108.6413 106.6967 111.5411 125.7743 122.6842 124.3419 109.58 126.0749 123.1673 116.7639 120.0681 118.5962 120.4367 120.9666 125.8953 110.1211 123.9653 121.0844 118.7282 120.1874 119.9918 120.2591 119.7491 111.9006 104.5978 110.1393 110.8273 111.004 108.1284 111.3483 109.3213 111.7457 107.7839 108.6831 107.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 -0.6634 179.1355 -178.835 1.779 2.189 -179.3204 81.5977 -158.3567 -42.3818 173.146 -7.7475 2.1115 -178.7821 -66.3815 58.5632 175.0659 104.4786 -130.5766 -14.0739 -2.55 178.0773 -174.4227 6.2046 -0.6345 179.5594 -179.8654 0.3285 0.0909 -179.595 179.1573 -0.5287 170.4085 -11.0658 45.3417 -136.1326 -71.8997 106.6259 -179.724 0.03 0.0537 179.8078 -179.3427 0.6336 0.3629 -179.6609 -0.2372 179.7681 -179.9899 0.0153 0.0326 -179.9727 -179.9434 0.0514 56.7906 175.773 -64.9574 -59.5402 59.4421 178.7117 -179.7157 -60.7334 58.5362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 467 A 450 A 723 467 1494.4920216903 27 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= 450 RedAO= T EigKep= 1.66D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.16D-07 NBFU= 448 Berny optimization. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00580 0.01038 0.01241 0.01453 0.01679 0.01957 0.02008 0.02118 0.02234 0.02273 0.02296 0.02302 0.02321 0.02655 0.03012 0.04969 0.05078 0.05221 0.05277 0.05449 0.05709 0.05854 0.06491 0.09983 0.11571 0.13540 0.13864 0.15624 0.15945 0.15958 0.16000 0.16004 0.16005 0.20140 0.21803 0.22401 0.22832 0.23675 0.24055 0.24815 0.24941 0.24985 0.24999 0.25019 0.25904 0.27241 0.29515 0.30552 0.31193 0.31748 0.34638 0.34679 0.34778 0.34842 0.34901 0.34955 0.35158 0.35831 0.35871 0.35898 0.36700 0.37434 0.40570 0.41725 0.44494 0.46255 0.46701 0.48102 0.48318 0.50472 0.57962 0.71195 1.01883 1.06624 -5.00813092e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.33179 3.32472 3.39345 2.53278 2.75206 2.28022 2.27479 2.64720 2.74772 2.63435 2.66779 2.64776 2.87809 2.05362 2.06207 2.62244 2.63439 2.62868 2.04638 2.62880 2.04477 2.04635 2.87000 2.05924 2.06188 2.06428 2.06658 2.06145 1.58883 2.04038 2.21638 2.01520 2.03999 1.95990 2.27508 2.04809 1.95276 1.94659 1.86597 1.92387 1.88706 1.88443 1.94907 2.19407 2.14004 2.17527 1.91091 2.19698 2.15144 2.03166 2.10007 2.07205 2.09909 2.11204 2.19218 1.91247 2.17845 2.11118 2.06874 2.10326 2.09488 2.09885 2.08945 1.93461 1.81474 1.89638 1.95409 1.94800 1.91078 1.93209 1.91314 1.93106 1.89227 1.90126 1.89315 -0.01360 3.12578 -3.11852 0.03129 0.03777 -3.11740 1.42757 -2.75294 -0.71904 3.00599 -0.15223 0.03375 -3.12446 -1.17663 0.98743 3.04368 1.79350 -2.32562 -0.26937 -0.04291 3.10702 -3.03298 0.11695 -0.00776 3.13597 -3.13509 0.00864 -0.00303 -3.13772 3.12124 -0.01345 2.99338 -0.16166 0.81664 -2.33840 -1.23954 1.88860 -3.13840 -0.00018 0.00075 3.13897 -3.12590 0.01197 0.00925 -3.13606 -0.00544 3.13754 3.13955 -0.00065 0.00052 3.14074 -3.13727 0.00294 1.00349 3.09012 -1.10601 -1.01424 1.07238 -3.12374 3.11996 -1.07660 1.01046 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00008 0.00010 -0.00008 0.00007 0.00001 -0.00000 -0.00001 0.00005 0.00000 0.00014 0.00006 0.00009 0.00002 -0.00000 0.00007 0.00008 0.00006 0.00001 0.00009 0.00000 0.00001 -0.00008 0.00001 0.00001 0.00002 0.00005 0.00004 0.00005 -0.00004 -0.00016 0.00005 0.00007 -0.00002 -0.00000 0.00002 -0.00002 -0.00004 0.00013 -0.00007 0.00021 -0.00019 -0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00007 -0.00004 0.00008 -0.00003 0.00000 -0.00000 0.00000 0.00011 -0.00001 -0.00009 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00006 -0.00002 -0.00006 0.00009 0.00008 -0.00005 0.00009 0.00004 0.00005 -0.00005 -0.00002 -0.00011 0.00000 -0.00003 0.00004 0.00012 0.00013 0.00014 0.00023 0.00029 0.00020 -0.00003 0.00004 0.00023 0.00029 0.00003 -0.00012 -0.00029 -0.00023 -0.00038 -0.00055 -0.00022 -0.00013 0.00003 0.00011 -0.00012 -0.00009 -0.00018 -0.00015 0.00026 0.00006 0.00033 0.00013 0.00032 0.00033 0.00045 0.00045 0.00059 0.00060 0.00009 0.00006 0.00005 0.00002 -0.00021 -0.00016 -0.00003 0.00002 0.00006 -0.00001 0.00009 0.00002 -0.00007 -0.00001 -0.00012 -0.00006 0.00026 0.00028 0.00019 0.00027 0.00029 0.00020 0.00020 0.00022 0.00014 -0.00006 0.00002 -0.00006 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00006 -0.00003 -0.00010 -0.00006 -0.00006 -0.00003 -0.00001 -0.00007 -0.00009 -0.00007 -0.00002 -0.00011 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00006 0.00008 0.00015 -0.00003 -0.00011 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00007 0.00002 -0.00011 0.00015 0.00005 -0.00005 -0.00001 0.00003 0.00005 -0.00008 0.00010 -0.00012 0.00002 0.00001 -0.00001 -0.00000 -0.00010 0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00002 0.00003 0.00005 -0.00005 -0.00007 0.00003 -0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00001 -0.00003 0.00006 0.00002 -0.00007 -0.00004 -0.00010 -0.00014 -0.00006 0.00004 0.00006 0.00001 0.00003 -0.00010 -0.00007 0.00006 -0.00006 -0.00003 0.00010 -0.00002 -0.00006 -0.00007 -0.00011 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00016 0.00019 0.00015 0.00018 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00007 -0.00002 -0.00006 0.00004 -0.00007 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00006 0.00006 -0.00005 0.00010 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 0.00009 0.00014 0.00006 0.00010 0.00012 0.00015 0.00014 0.00001 0.00010 0.00024 0.00032 -0.00007 -0.00019 -0.00023 -0.00029 -0.00041 -0.00045 -0.00024 -0.00020 -0.00004 0.00000 -0.00012 -0.00007 -0.00019 -0.00014 0.00025 0.00005 0.00034 0.00014 0.00048 0.00052 0.00060 0.00063 0.00062 0.00065 0.00010 0.00007 0.00004 0.00001 -0.00022 -0.00018 -0.00004 0.00001 0.00006 -0.00000 0.00010 0.00003 -0.00007 -0.00000 -0.00011 -0.00005 0.00025 0.00028 0.00024 0.00023 0.00027 0.00022 0.00022 0.00025 0.00020 3.33178 3.32466 3.39349 2.53270 2.75211 2.28022 2.27480 2.64720 2.74770 2.63432 2.66782 2.64777 2.87812 2.05362 2.06207 2.62243 2.63438 2.62867 2.04638 2.62877 2.04477 2.04635 2.86994 2.05924 2.06188 2.06428 2.06659 2.06146 1.58883 2.04042 2.21637 2.01523 2.03995 1.95986 2.27512 2.04810 1.95275 1.94653 1.86603 1.92382 1.88716 1.88439 1.94910 2.19406 2.14002 2.17530 1.91089 2.19697 2.15150 2.03161 2.10006 2.07206 2.09908 2.11204 2.19219 1.91251 2.17841 2.11119 2.06873 2.10325 2.09487 2.09886 2.08945 1.93457 1.81475 1.89637 1.95413 1.94801 1.91077 1.93213 1.91318 1.93105 1.89226 1.90125 1.89310 -0.01361 3.12572 -3.11842 0.03143 0.03784 -3.11731 1.42769 -2.75279 -0.71890 3.00600 -0.15213 0.03399 -3.12414 -1.17671 0.98724 3.04345 1.79321 -2.32603 -0.26982 -0.04315 3.10683 -3.03302 0.11695 -0.00788 3.13590 -3.13528 0.00849 -0.00279 -3.13768 3.12158 -0.01331 2.99387 -0.16115 0.81724 -2.33777 -1.23892 1.88925 -3.13830 -0.00011 0.00080 3.13899 -3.12612 0.01179 0.00922 -3.13606 -0.00538 3.13754 3.13965 -0.00062 0.00046 3.14073 -3.13738 0.00289 1.00374 3.09040 -1.10577 -1.01401 1.07265 -3.12352 3.12017 -1.07635 1.01066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001709 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.402341e-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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7631 1.7594 1.7957 1.3403 1.4563 1.2066 1.2038 1.4008 1.454 1.394 1.4117 1.4011 1.523 1.0867 1.0912 1.3877 1.3941 1.391 1.0829 1.3911 1.082 1.0829 1.5187 1.0897 1.0911 1.0924 1.0936 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.0335 116.9052 126.9895 115.4627 116.8831 112.2939 130.3527 117.3471 111.8848 111.5312 106.9121 110.2295 108.1205 107.9698 111.6737 125.7111 122.6151 124.6337 109.4868 125.8777 123.2686 116.4055 120.3249 118.7194 120.2691 121.0112 125.6025 109.5766 124.816 120.9616 118.5302 120.5078 120.0276 120.2555 119.7169 110.8449 103.9771 108.6544 111.9611 111.6121 109.4799 110.7008 109.6151 110.6416 108.4193 108.9342 108.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 -0.779 179.0942 -178.6778 1.7928 2.1643 -178.6141 81.7936 -157.7321 -41.1978 172.2303 -8.7222 1.9339 -179.0186 -67.416 56.5756 174.3902 102.7602 -133.2482 -15.4336 -2.4586 178.0193 -173.7771 6.7009 -0.4446 179.6776 -179.6274 0.4948 -0.1738 -179.7784 178.8341 -0.7705 171.5082 -9.2627 46.7902 -133.9807 -71.0203 108.2088 -179.8171 -0.0102 0.0431 179.85 -179.1007 0.6859 0.5302 -179.6832 -0.3116 179.7679 179.883 -0.0375 0.03 179.9509 -179.7524 0.1686 57.496 177.0508 -63.3695 -58.1119 61.4429 -178.9773 178.7604 -61.6848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0304683415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 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2.78613 2.79174 2.80515 2.82805 2.83875 2.87033 2.87993 2.88599 2.89495 2.91047 2.91997 2.93895 2.94677 2.97034 2.97925 3.05135 3.07267 3.09298 3.13510 3.18402 3.20699 3.21900 3.23441 3.25150 3.27911 3.29948 3.35337 3.36664 3.38624 3.39390 3.46452 3.51846 3.52404 3.58284 3.60275 3.66269 3.70776 3.72774 3.80588 3.80990 3.81867 3.82752 3.84813 3.92532 3.95390 4.00483 4.01899 4.09750 4.11826 4.12454 4.20352 4.24821 4.83274 4.87371 5.01682 5.04171 5.06310 5.10524 5.23449 5.26547 5.39294 5.67401 5.77105 5.89180 8.00689 9.86279 17.29495 17.50178 17.55216 23.49801 23.84071 23.84388 23.86504 23.88414 23.92474 23.94738 23.97450 24.02960 24.08016 24.18733 25.99410 26.36446 26.75148 35.57360 49.90012 50.00895 50.03002 189.18141 215.87126 1-A. -1.2543 3.3481 -0.4794 3.6074 -94.4602 -119.2365 -115.6611 7.7294 1.9432 1.6645 15.3257 -9.4506 -5.8752 7.7294 1.9432 1.6645 -60.0653 52.6106 -10.9071 -12.2828 7.1266 28.2186 -10.6893 -7.1412 9.5469 4.0178 -3457.9518 -2018.6495 -445.8787 48.3477 -6.7153 87.7511 -12.3455 -1.0410 -0.3981 -940.8230 -711.6164 -407.4967 8.6808 22.8253 -7.5761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1592;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; 0.000000 5.408536 0.000000 3.663033 6.044781 0.000000 5.556829 2.672746 4.644293 0.000000 3.572644 4.589734 2.263611 3.954314 0.000000 3.300489 2.614990 3.620232 2.317529 2.782105 0.000000 2.789629 2.631149 4.376562 3.512244 3.204702 1.400838 0.000000 3.137239 3.992271 2.341770 2.780190 2.421185 1.454029 2.554912 0.000000 4.067321 1.759364 5.638835 3.726717 4.150331 2.335760 1.411732 3.736877 0.000000 4.685329 1.795736 4.524599 1.206642 3.514901 1.394037 2.363221 2.427059 2.536533 0.000000 1.763109 3.950878 4.490105 4.820073 3.546650 2.543084 1.401135 3.188782 2.402811 3.723525 0.000000 4.564254 2.805601 6.716132 5.088639 5.127523 3.649451 2.455745 4.978961 1.387734 3.912571 2.804405 0.000000 3.213967 4.771272 1.340287 3.681566 1.203769 2.466712 3.200066 1.523019 4.374552 3.369423 3.534186 5.479637 0.000000 2.690372 4.506001 5.773989 5.931368 4.637134 3.772151 2.424667 4.570670 2.754038 4.760379 1.394061 2.409734 4.822037 0.000000 4.007242 4.064459 6.765101 6.047501 5.324767 4.204684 2.817238 5.310298 2.390810 4.841273 2.423621 1.391037 5.657064 1.391098 0.000000 4.454422 7.106083 1.456327 5.819649 2.719304 4.841603 5.427882 3.710795 6.632396 5.704079 5.380222 7.592711 2.384069 6.515490 7.532582 0.000000 4.013413 7.631980 2.449803 6.793083 3.243125 5.365976 5.589629 4.408553 6.821261 6.438141 5.165817 7.557550 3.120205 6.089867 7.226261 1.518738 0.000000 2.676455 4.676957 2.526600 3.629551 3.178655 2.110693 2.880036 1.086730 4.183503 3.233675 3.148155 5.304452 2.155268 4.521084 5.434411 3.930502 4.424080 0.000000 4.194488 4.199138 2.676065 2.275393 3.032107 2.056221 3.391407 1.091203 4.371042 2.429414 4.212609 5.704487 2.131685 5.576683 6.205101 4.045223 5.025118 1.761649 0.000000 5.647026 3.001334 7.672380 5.566684 5.977801 4.482879 3.431223 5.878442 2.147896 4.468518 3.887226 1.082898 6.397747 3.397651 2.158660 8.536453 8.546988 6.269495 6.506990 0.000000 2.767321 5.586540 6.160495 6.900664 5.220126 4.664884 3.394321 5.259148 3.836016 5.755953 2.134280 3.393540 5.376862 1.082044 2.152731 6.770934 6.114583 5.062580 6.311985 4.298545 0.000000 4.833843 4.951870 7.754011 7.083640 6.283010 5.286867 3.900018 6.381568 3.378011 5.880165 3.399787 2.150712 6.673224 2.145059 1.082882 8.445142 8.021290 6.470661 7.286691 2.494579 2.477221 0.000000 5.252018 7.933268 2.018651 6.374761 3.711418 5.611338 6.323389 4.338833 7.557566 6.412770 6.302198 8.573602 3.208788 7.480525 8.530819 1.089702 2.175283 4.451848 4.477413 9.522286 7.711697 9.458215 0.000000 5.027765 6.927706 2.080359 5.673626 2.463134 4.942147 5.547003 3.993027 6.599123 5.613413 5.658811 7.561675 2.540614 6.745170 7.617704 1.091099 2.172037 4.469902 4.247494 8.427536 7.090370 8.521893 1.780712 0.000000 3.755643 7.997917 2.696897 7.146107 3.911699 5.578694 5.767062 4.540751 7.088301 6.762721 5.194378 7.801355 3.521466 6.116588 7.365669 2.161648 1.092368 4.289726 5.186911 8.839405 6.030821 8.146418 2.514290 3.076829 0.000000 5.006426 8.549678 3.390188 7.711664 4.046375 6.379965 6.577038 5.446373 7.751665 7.395064 6.129292 8.430582 4.084781 6.953504 8.062700 2.148863 1.093588 5.506874 6.007816 9.391741 6.909655 8.797812 2.519282 2.516460 1.773165 0.000000 3.440738 7.003025 2.740920 6.526648 2.757340 4.905883 4.906622 4.210809 6.059417 6.009918 4.396980 6.678133 2.925210 5.198309 6.291792 2.159777 1.090870 4.307990 4.987393 7.652106 5.220738 7.044581 3.076754 2.506828 1.776680 1.772509 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9237,2.016,-1.0019;2.8816,-1.5779,.3604;-3.0817,-.8654,-.3252;.9317,-3.1967,-.4886;-1.5159,-.6548,1.2959;.5297,-.9158,-.5715;1.1357,.3,-.2297;-.8493,-1.1203,-.9847;2.4354,.1226,.2921;1.2829,-2.0575,-.3021;.6619,1.6137,-.3442;3.2318,1.1858,.6936;-1.8283,-.8452,.149;1.4545,2.6858,.0629;2.7297,2.4779,.5785;-4.1503,-.5887,.6248;-4.3194,.907,.8274;-1.0995,-.5156,-1.8523;-.9436,-2.17,-1.2674;4.223,1.0057,1.091;1.0577,3.6878,-.0338;3.3284,3.3255,.8879;-5.0311,-1.0403,.1691;-3.9241,-1.0982,1.5627;-4.5235,1.4048,-.1232;-5.1593,1.0933,1.5025;-3.4198,1.3395,1.2675; 0.5743358 0.3171634 0.2279547 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.84D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.60D-07 NBFU= 448 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 -4.93496920e-01 1.31725638e+00 -1.88611489e-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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012948793 -0.003712844 -0.005644578 -0.012915874 0.004930356 0.004675605 0.004450059 0.002767237 -0.010388703 0.004293925 0.017225413 -0.002374974 -0.002247194 -0.003412464 0.014181112 0.002748758 -0.000582546 -0.003626632 0.000218761 -0.003176083 -0.000329964 0.003332822 0.003495284 -0.006497149 -0.003016235 -0.002750979 0.001412492 -0.001858716 -0.003109698 0.000560408 -0.004629702 -0.001159779 0.001809233 -0.004980114 -0.000984363 0.002089977 -0.005040298 0.003542656 -0.006182770 0.001644254 -0.005394765 0.000016886 -0.002864390 -0.004204054 0.001420135 0.010548666 0.000511106 0.006913635 0.000584875 -0.003752517 0.000839716 0.000938108 -0.000814652 0.001187661 0.000003813 0.000652612 0.001593222 -0.001092693 0.000248815 0.000380574 0.000877989 -0.000676010 -0.000360569 -0.000681260 -0.001284765 0.000347651 0.000132622 0.000754203 -0.001454487 -0.002863648 0.000413188 -0.000003159 -0.000145612 -0.000006811 -0.002190953 0.001880651 0.000148514 0.001430280 -0.002268360 0.000332945 0.000195352 0.017225413 0.004490674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1564.31529755103 -1564.31529866269 -0.000001111664 -1564.31529865270 0.000000009994 -1564.31529868013 -0.000000027430 -1564.31529868126 -0.000000001128 -1564.31529868167 -0.000000000407 -1564.31529868170 -0.000000000031 -1564.31529868171 -0.000000000011 -1564.31529868169 0.000000000019 -1564.31529868 9 1.559898944744e+03 -6.645786294298e+03 2.042734795643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605580118 LenY= 6605361562 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) PT43575.200S Tue Sep 6 15:36:25 2022 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.478191 -0.228440 0.043113 -0.337139 -0.198393 0.469214 -0.681519 -0.963707 0.195291 0.126207 0.115030 0.338703 0.264741 -0.252522 -0.551029 -0.086902 -0.417476 0.244921 0.237591 0.133819 0.144501 0.133898 0.155489 0.168858 0.148606 0.142282 0.176672 -0.00000 -101.57258 -88.88936 -19.18229 -19.12747 -19.12394 -14.39446 -10.31970 -10.31847 -10.26144 -10.25941 -10.24137 -10.24044 -10.23576 -10.20397 -10.20232 -10.19875 -10.17557 -9.48752 -7.97613 -7.25215 -7.24219 -7.24202 -5.93933 -5.93602 -5.93074 -1.12520 -1.08253 -1.04095 -0.99945 -0.90863 -0.87527 -0.82795 -0.79728 -0.77468 -0.75361 -0.73618 -0.67273 -0.65016 -0.62230 -0.60411 -0.57673 -0.54801 -0.53305 -0.52769 -0.50057 -0.49874 -0.48846 -0.47931 -0.47293 -0.46618 -0.44768 -0.44347 -0.43978 -0.41900 -0.41592 -0.41018 -0.40239 -0.39270 -0.38764 -0.37188 -0.36530 -0.35842 -0.33807 -0.33407 -0.32306 -0.31449 -0.30045 -0.29606 -0.25459 -0.24074 -0.04203 -0.03528 -0.02573 -0.01334 -0.00406 -0.00131 0.00491 0.00844 0.01211 0.02029 0.02529 0.03408 0.03867 0.04102 0.04914 0.05073 0.05780 0.06405 0.06743 0.07046 0.07293 0.08032 0.08490 0.08729 0.08843 0.09262 0.10121 0.10253 0.10293 0.11052 0.11830 0.12085 0.12800 0.12997 0.13428 0.13609 0.14169 0.14280 0.14541 0.15040 0.15333 0.15648 0.16204 0.16434 0.16869 0.17287 0.18045 0.18382 0.18599 0.18794 0.19356 0.19666 0.20197 0.20320 0.20863 0.21362 0.21750 0.21886 0.22092 0.22380 0.23250 0.23533 0.23849 0.24085 0.24286 0.24737 0.24878 0.25883 0.26104 0.26505 0.26832 0.27687 0.28020 0.28413 0.29624 0.29847 0.30580 0.31065 0.31279 0.31607 0.31708 0.32993 0.33235 0.34153 0.34440 0.34922 0.35157 0.35766 0.36214 0.36295 0.36758 0.37611 0.39350 0.39816 0.40508 0.41006 0.42618 0.43127 0.44695 0.45462 0.45846 0.47386 0.47685 0.48542 0.50120 0.50612 0.51323 0.52017 0.52671 0.52792 0.54178 0.54616 0.55431 0.56315 0.56969 0.58098 0.59028 0.59208 0.60017 0.61211 0.61530 0.62673 0.62884 0.64292 0.64739 0.65378 0.66265 0.66721 0.67076 0.67466 0.68609 0.69236 0.69606 0.71294 0.71452 0.72429 0.73372 0.73741 0.75458 0.75862 0.76433 0.77758 0.80243 0.80484 0.81431 0.81936 0.82652 0.83434 0.85991 0.86252 0.87007 0.87883 0.88870 0.89071 0.91238 0.91770 0.92879 0.93796 0.94894 0.95296 0.96069 0.96319 0.97615 0.98457 0.99036 1.00805 1.02192 1.02832 1.03122 1.05216 1.06961 1.09023 1.09714 1.11199 1.12830 1.13264 1.16508 1.17090 1.19783 1.20406 1.21511 1.22702 1.23741 1.25525 1.25912 1.26629 1.27514 1.29170 1.30178 1.30761 1.32626 1.33648 1.34876 1.37756 1.40004 1.40748 1.43650 1.43900 1.45783 1.46358 1.48054 1.51674 1.51963 1.52927 1.54489 1.55456 1.55922 1.56713 1.56780 1.57939 1.58945 1.59700 1.60331 1.62961 1.64284 1.64465 1.65775 1.66681 1.68354 1.69014 1.70249 1.72292 1.73131 1.74419 1.75578 1.77898 1.78250 1.80653 1.81966 1.82692 1.83103 1.85282 1.86691 1.87492 1.88666 1.89621 1.90853 1.91949 1.93464 1.94720 1.96371 1.96912 1.99218 2.01037 2.02491 2.04288 2.05811 2.06637 2.07142 2.10015 2.11395 2.14655 2.16416 2.17757 2.19253 2.21880 2.27253 2.28767 2.30009 2.30439 2.31241 2.32945 2.36019 2.38971 2.42540 2.44467 2.45610 2.46696 2.48170 2.49490 2.51370 2.53924 2.54700 2.56441 2.58614 2.59541 2.61582 2.63952 2.65158 2.65579 2.67542 2.68260 2.68957 2.70735 2.71136 2.72849 2.75023 2.75453 2.76702 2.77064 2.78533 2.79494 2.82250 2.83181 2.85216 2.86808 2.87402 2.88645 2.90323 2.91414 2.92440 2.93700 2.94929 2.96337 3.02514 3.06313 3.07998 3.11175 3.16583 3.18415 3.19698 3.21212 3.22348 3.25829 3.27336 3.33456 3.35316 3.36816 3.37739 3.44436 3.49724 3.50574 3.56066 3.58193 3.64452 3.68565 3.70988 3.79788 3.80116 3.81397 3.81999 3.84321 3.91850 3.94460 3.98868 4.01042 4.08993 4.10449 4.11383 4.18415 4.22535 4.81552 4.83929 4.99077 5.03994 5.05832 5.09821 5.22471 5.25506 5.37529 5.63733 5.75653 5.87260 7.98422 9.84183 17.29149 17.48967 17.53920 23.48887 23.81466 23.82711 23.84462 23.86234 23.90506 23.92580 23.96453 23.99380 24.05404 24.15719 25.97214 26.33968 26.71372 35.55020 49.89540 49.99616 50.01573 189.15706 215.84758 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.480470 -0.246923 0.023309 -0.330098 -0.203795 0.476770 -0.663678 -0.963278 0.214713 0.126599 0.127239 0.307755 0.294479 -0.288539 -0.548768 -0.094590 -0.411626 0.243669 0.238110 0.136257 0.147657 0.136232 0.157654 0.171237 0.149466 0.143064 0.176617 -0.00000 -4.04776993e-01 1.31913417e+00 -1.43186617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0288 3.3529 -0.3639 3.5260 -93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511 16.0551 -9.7500 -6.3052 7.3651 2.1226 1.5511 -60.7303 53.1487 -10.9202 -9.8815 7.5055 29.8551 -11.0918 -6.5525 10.3979 4.2479 -3519.4714 -2061.6155 -457.1277 48.5258 -5.1489 85.4331 -14.0990 -1.4490 -0.7240 -956.7376 -727.6217 -416.8735 9.6637 23.3926 -7.5605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.3152987 3.328E-9 8.506E-6 10.7913163,-5.9874593,-4.803857,7.1853894,-1.1168821,-1.3187178 C01 [X(C11H10Cl1N1O3S1)] 0.5240754 -1.2698357 -0.1931945 -0.000003925 -0.000011351 0.000013178 -0.000002038 -0.000012464 0.000003049 -0.000030312 -0.000002832 0.000013767 0.000004235 -0.000008816 0.000002411 -0.000004968 -0.000005155 0.000010639 -0.000004804 0.000006433 -0.000006295 0.000002165 -0.000013419 -0.000006836 -0.000014236 0.000018715 -0.000001774 -0.000006896 0.000012387 0.000005829 0.000011426 0.000004130 -0.000000835 0.000000713 0.000002783 -0.000006260 0.000008766 -0.000003429 -0.000004126 0.000029935 -0.000000481 -0.000031102 -0.000007942 0.000005492 0.000005137 0.000007484 0.000004473 -0.000002197 0.000009894 -0.000004039 0.000004309 0.000000559 0.000009595 -0.000005910 -0.000002554 0.000001342 0.000011694 0.000000897 -0.000002267 -0.000007618 0.000001109 0.000000115 0.000000872 0.000000949 -0.000000905 0.000000893 0.000001905 0.000000187 0.000000076 -0.000001112 0.000001447 -0.000000714 0.000001562 -0.000000004 -0.000001031 0.000000824 -0.000000670 0.000001672 -0.000002933 -0.000000947 0.000000806 -0.000000703 -0.000000318 0.000000364 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1591;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; Gaussian 16 GINC-DUBNIO APULGAR Optimization benazolin_ethyl CONF1 gas EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1592;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; Optimization benazolin_ethyl CONF1 gas 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 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 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/2_herbicidas/group4/benazolin_ethyl/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7631 1.7594 1.7957 1.3403 1.4563 1.2066 1.2038 1.4008 1.454 1.394 1.4117 1.4011 1.523 1.0867 1.0912 1.3877 1.3941 1.391 1.0829 1.3911 1.082 1.0829 1.5187 1.0897 1.0911 1.0924 1.0936 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.0335 116.9052 126.9895 115.4627 116.8831 112.2939 130.3527 117.3471 111.8848 111.5312 106.9121 110.2295 108.1205 107.9698 111.6737 125.7111 122.6151 124.6337 109.4868 125.8777 123.2686 116.4055 120.3249 118.7194 120.2691 121.0112 125.6025 109.5766 124.816 120.9616 118.5302 120.5078 120.0276 120.2555 119.7169 110.8449 103.9771 108.6544 111.9611 111.6121 109.4799 110.7008 109.6151 110.6416 108.4193 108.9342 108.4693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 -0.779 179.0942 -178.6778 1.7928 2.1643 -178.6141 81.7936 -157.7321 -41.1978 172.2303 -8.7222 1.9339 -179.0186 -67.416 56.5756 174.3902 102.7602 -133.2482 -15.4336 -2.4586 178.0193 -173.7771 6.7009 -0.4446 179.6776 -179.6274 0.4948 -0.1738 -179.7784 178.8341 -0.7705 171.5082 -9.2627 46.7902 -133.9807 -71.0203 108.2088 -179.8171 -0.0102 0.0431 179.85 -179.1007 0.6859 0.5302 -179.6832 -0.3116 179.7679 179.883 -0.0375 0.03 179.9509 -179.7524 0.1686 57.496 177.0508 -63.3695 -58.1119 61.4429 -178.9773 178.7604 -61.6848 57.895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00264 0.00387 0.00613 0.00662 0.01242 0.01651 0.01679 0.01753 0.01918 0.02147 0.02199 0.02347 0.02451 0.02793 0.03219 0.04421 0.04475 0.04580 0.04729 0.04961 0.05259 0.05760 0.06064 0.08738 0.09630 0.11180 0.12098 0.12199 0.12428 0.12457 0.13229 0.13402 0.14095 0.15603 0.16556 0.16674 0.18625 0.18706 0.18743 0.19176 0.21574 0.22422 0.22701 0.23522 0.24273 0.24513 0.25181 0.26662 0.27997 0.29579 0.31978 0.32591 0.33100 0.33488 0.33655 0.33774 0.33969 0.34489 0.34906 0.35322 0.35768 0.35929 0.36212 0.36731 0.37379 0.40137 0.41001 0.44870 0.46017 0.46926 0.49850 0.68271 0.83190 0.87157 Angle between quadratic step and forces= 75.86 degrees. 1 2 0.00085947 0.00000030 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.33179 3.32472 3.39345 2.53278 2.75206 2.28022 2.27479 2.64720 2.74772 2.63435 2.66779 2.64776 2.87809 2.05362 2.06207 2.62244 2.63439 2.62868 2.04638 2.62880 2.04477 2.04635 2.87000 2.05924 2.06188 2.06428 2.06658 2.06145 1.58883 2.04038 2.21638 2.01520 2.03999 1.95990 2.27508 2.04809 1.95276 1.94659 1.86597 1.92387 1.88706 1.88443 1.94907 2.19407 2.14004 2.17527 1.91091 2.19698 2.15144 2.03166 2.10007 2.07205 2.09909 2.11204 2.19218 1.91247 2.17845 2.11118 2.06874 2.10326 2.09488 2.09885 2.08945 1.93461 1.81474 1.89638 1.95409 1.94800 1.91078 1.93209 1.91314 1.93106 1.89227 1.90126 1.89315 -0.01360 3.12578 -3.11852 0.03129 0.03777 -3.11740 1.42757 -2.75294 -0.71904 3.00599 -0.15223 0.03375 -3.12446 -1.17663 0.98743 3.04368 1.79350 -2.32562 -0.26937 -0.04291 3.10702 -3.03298 0.11695 -0.00776 3.13597 -3.13509 0.00864 -0.00303 -3.13772 3.12124 -0.01345 2.99338 -0.16166 0.81664 -2.33840 -1.23954 1.88860 -3.13840 -0.00018 0.00075 3.13897 -3.12590 0.01197 0.00925 -3.13606 -0.00544 3.13754 3.13955 -0.00065 0.00052 3.14074 -3.13727 0.00294 1.00349 3.09012 -1.10601 -1.01424 1.07238 -3.12374 3.11996 -1.07660 1.01046 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00004 -0.00009 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00004 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00005 -0.00006 0.00006 -0.00000 -0.00002 -0.00010 0.00012 -0.00012 0.00013 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00010 -0.00009 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00002 -0.00012 0.00012 0.00020 0.00010 0.00019 0.00009 0.00012 0.00012 0.00046 0.00068 0.00042 0.00064 -0.00077 -0.00102 -0.00100 -0.00073 -0.00098 -0.00095 -0.00039 -0.00031 -0.00043 -0.00035 -0.00024 -0.00011 -0.00044 -0.00030 0.00041 0.00009 0.00065 0.00032 0.00077 0.00087 0.00101 0.00110 0.00099 0.00109 0.00022 0.00017 0.00007 0.00001 -0.00043 -0.00033 -0.00012 -0.00003 0.00015 0.00003 0.00020 0.00008 -0.00012 -0.00000 -0.00022 -0.00010 0.00036 0.00040 0.00035 0.00036 0.00040 0.00035 0.00032 0.00036 0.00031 -0.00002 -0.00005 0.00004 -0.00009 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00004 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00005 -0.00006 0.00006 -0.00000 -0.00002 -0.00010 0.00012 -0.00012 0.00013 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00010 -0.00009 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00002 -0.00012 0.00012 0.00020 0.00010 0.00019 0.00009 0.00012 0.00012 0.00046 0.00068 0.00042 0.00064 -0.00077 -0.00102 -0.00100 -0.00073 -0.00098 -0.00095 -0.00039 -0.00031 -0.00043 -0.00035 -0.00024 -0.00011 -0.00044 -0.00030 0.00041 0.00009 0.00065 0.00032 0.00077 0.00087 0.00101 0.00110 0.00099 0.00109 0.00022 0.00017 0.00007 0.00001 -0.00043 -0.00033 -0.00012 -0.00003 0.00015 0.00003 0.00020 0.00008 -0.00012 -0.00000 -0.00022 -0.00010 0.00036 0.00040 0.00035 0.00036 0.00040 0.00035 0.00032 0.00036 0.00031 3.33178 3.32467 3.39349 2.53269 2.75210 2.28021 2.27482 2.64722 2.74768 2.63431 2.66781 2.64776 2.87811 2.05360 2.06205 2.62242 2.63440 2.62866 2.04638 2.62876 2.04477 2.04635 2.86997 2.05924 2.06187 2.06427 2.06658 2.06145 1.58882 2.04042 2.21641 2.01523 2.03994 1.95984 2.27514 2.04809 1.95273 1.94649 1.86609 1.92374 1.88719 1.88443 1.94911 2.19405 2.14003 2.17530 1.91089 2.19696 2.15154 2.03157 2.10005 2.07206 2.09908 2.11204 2.19218 1.91251 2.17841 2.11120 2.06873 2.10325 2.09487 2.09887 2.08945 1.93456 1.81474 1.89637 1.95413 1.94800 1.91079 1.93213 1.91317 1.93103 1.89228 1.90126 1.89311 -0.01358 3.12566 -3.11840 0.03149 0.03787 -3.11721 1.42766 -2.75283 -0.71892 3.00644 -0.15155 0.03417 -3.12382 -1.17740 0.98641 3.04269 1.79278 -2.32660 -0.27032 -0.04330 3.10672 -3.03342 0.11660 -0.00800 3.13586 -3.13552 0.00834 -0.00262 -3.13764 3.12189 -0.01313 2.99415 -0.16080 0.81765 -2.33730 -1.23855 1.88969 -3.13818 -0.00001 0.00082 3.13899 -3.12632 0.01164 0.00913 -3.13609 -0.00529 3.13757 3.13975 -0.00057 0.00040 3.14073 -3.13749 0.00284 1.00385 3.09052 -1.10566 -1.01388 1.07279 -3.12339 3.12028 -1.07624 1.01077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002673 0.000860 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.480324e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1478.8674239843 27 27 27 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 -0.0301687545 0.000000 5.408536 0.000000 3.663033 6.044781 0.000000 5.556829 2.672746 4.644293 0.000000 3.572644 4.589734 2.263611 3.954314 0.000000 3.300489 2.614990 3.620232 2.317529 2.782105 0.000000 2.789629 2.631149 4.376562 3.512244 3.204702 1.400838 0.000000 3.137239 3.992271 2.341770 2.780190 2.421185 1.454029 2.554912 0.000000 4.067321 1.759364 5.638835 3.726717 4.150331 2.335760 1.411732 3.736877 0.000000 4.685329 1.795736 4.524599 1.206642 3.514901 1.394037 2.363221 2.427059 2.536533 0.000000 1.763109 3.950878 4.490105 4.820073 3.546650 2.543084 1.401135 3.188782 2.402811 3.723525 0.000000 4.564254 2.805601 6.716132 5.088639 5.127523 3.649451 2.455745 4.978961 1.387734 3.912571 2.804405 0.000000 3.213967 4.771272 1.340287 3.681566 1.203769 2.466712 3.200066 1.523019 4.374552 3.369423 3.534186 5.479637 0.000000 2.690372 4.506001 5.773989 5.931368 4.637134 3.772151 2.424667 4.570670 2.754038 4.760379 1.394061 2.409734 4.822037 0.000000 4.007242 4.064459 6.765101 6.047501 5.324767 4.204684 2.817238 5.310298 2.390810 4.841273 2.423621 1.391037 5.657064 1.391098 0.000000 4.454422 7.106083 1.456327 5.819649 2.719304 4.841603 5.427882 3.710795 6.632396 5.704079 5.380222 7.592711 2.384069 6.515490 7.532582 0.000000 4.013413 7.631980 2.449803 6.793083 3.243125 5.365976 5.589629 4.408553 6.821261 6.438141 5.165817 7.557550 3.120205 6.089867 7.226261 1.518738 0.000000 2.676455 4.676957 2.526600 3.629551 3.178655 2.110693 2.880036 1.086730 4.183503 3.233675 3.148155 5.304452 2.155268 4.521084 5.434411 3.930502 4.424080 0.000000 4.194488 4.199138 2.676065 2.275393 3.032107 2.056221 3.391407 1.091203 4.371042 2.429414 4.212609 5.704487 2.131685 5.576683 6.205101 4.045223 5.025118 1.761649 0.000000 5.647026 3.001334 7.672380 5.566684 5.977801 4.482879 3.431223 5.878442 2.147896 4.468518 3.887226 1.082898 6.397747 3.397651 2.158660 8.536453 8.546988 6.269495 6.506990 0.000000 2.767321 5.586540 6.160495 6.900664 5.220126 4.664884 3.394321 5.259148 3.836016 5.755953 2.134280 3.393540 5.376862 1.082044 2.152731 6.770934 6.114583 5.062580 6.311985 4.298545 0.000000 4.833843 4.951870 7.754011 7.083640 6.283010 5.286867 3.900018 6.381568 3.378011 5.880165 3.399787 2.150712 6.673224 2.145059 1.082882 8.445142 8.021290 6.470661 7.286691 2.494579 2.477221 0.000000 5.252018 7.933268 2.018651 6.374761 3.711418 5.611338 6.323389 4.338833 7.557566 6.412770 6.302198 8.573602 3.208788 7.480525 8.530819 1.089702 2.175283 4.451848 4.477413 9.522286 7.711697 9.458215 0.000000 5.027765 6.927706 2.080359 5.673626 2.463134 4.942147 5.547003 3.993027 6.599123 5.613413 5.658811 7.561675 2.540614 6.745170 7.617704 1.091099 2.172037 4.469902 4.247494 8.427536 7.090370 8.521893 1.780712 0.000000 3.755643 7.997917 2.696897 7.146107 3.911699 5.578694 5.767062 4.540751 7.088301 6.762721 5.194378 7.801355 3.521466 6.116588 7.365669 2.161648 1.092368 4.289726 5.186911 8.839405 6.030821 8.146418 2.514290 3.076829 0.000000 5.006426 8.549678 3.390188 7.711664 4.046375 6.379965 6.577038 5.446373 7.751665 7.395064 6.129292 8.430582 4.084781 6.953504 8.062700 2.148863 1.093588 5.506874 6.007816 9.391741 6.909655 8.797812 2.519282 2.516460 1.773165 0.000000 3.440738 7.003025 2.740920 6.526648 2.757340 4.905883 4.906622 4.210809 6.059417 6.009918 4.396980 6.678133 2.925210 5.198309 6.291792 2.159777 1.090870 4.307990 4.987393 7.652106 5.220738 7.044581 3.076754 2.506828 1.776680 1.772509 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9237,2.016,-1.0019;2.8816,-1.5779,.3604;-3.0817,-.8654,-.3252;.9317,-3.1967,-.4886;-1.5159,-.6548,1.2959;.5297,-.9158,-.5715;1.1357,.3,-.2297;-.8493,-1.1203,-.9847;2.4354,.1226,.2921;1.2829,-2.0575,-.3021;.6619,1.6137,-.3442;3.2318,1.1858,.6936;-1.8283,-.8452,.149;1.4545,2.6858,.0629;2.7297,2.4779,.5785;-4.1503,-.5887,.6248;-4.3194,.907,.8274;-1.0995,-.5156,-1.8523;-.9436,-2.17,-1.2674;4.223,1.0057,1.091;1.0577,3.6878,-.0338;3.3284,3.3255,.8879;-5.0311,-1.0403,.1691;-3.9241,-1.0982,1.5627;-4.5235,1.4048,-.1232;-5.1593,1.0933,1.5025;-3.4198,1.3395,1.2675; 0.5743358 0.3171634 0.2279547 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= 450 RedAO= T EigKep= 1.84D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.60D-07 NBFU= 448 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31529868167 -1564.31529868 1 1.559898945265e+03 -6.645786297852e+03 2.042734798676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605580118 LenY= 6605361562 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8320 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5199905132. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 101475 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.15D-14 1.19D-09 XBig12= 2.50D+02 9.12D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.15D-14 1.19D-09 XBig12= 5.68D+01 1.68D+00. 81 vectors produced by pass 2 Test12= 3.15D-14 1.19D-09 XBig12= 7.26D-01 1.31D-01. 81 vectors produced by pass 3 Test12= 3.15D-14 1.19D-09 XBig12= 3.55D-03 7.10D-03. 81 vectors produced by pass 4 Test12= 3.15D-14 1.19D-09 XBig12= 1.32D-05 2.95D-04. 74 vectors produced by pass 5 Test12= 3.15D-14 1.19D-09 XBig12= 2.93D-08 1.25D-05. 38 vectors produced by pass 6 Test12= 3.15D-14 1.19D-09 XBig12= 3.96D-11 4.19D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.19D-09 XBig12= 5.77D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 520 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.792 -0.291 199.130 21.245 6.361 118.844 296.416 2.449 325.103 52.178 13.997 200.673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35920S Tue Sep 6 16:14:29 2022 -101.57258 -88.88936 -19.18229 -19.12747 -19.12394 -14.39446 -10.31970 -10.31847 -10.26144 -10.25941 -10.24137 -10.24044 -10.23576 -10.20397 -10.20232 -10.19875 -10.17557 -9.48752 -7.97613 -7.25215 -7.24219 -7.24202 -5.93933 -5.93602 -5.93074 -1.12520 -1.08253 -1.04095 -0.99945 -0.90863 -0.87527 -0.82795 -0.79728 -0.77468 -0.75361 -0.73618 -0.67273 -0.65016 -0.62230 -0.60411 -0.57673 -0.54801 -0.53305 -0.52769 -0.50057 -0.49874 -0.48846 -0.47931 -0.47293 -0.46618 -0.44768 -0.44347 -0.43978 -0.41900 -0.41592 -0.41018 -0.40239 -0.39270 -0.38764 -0.37188 -0.36530 -0.35842 -0.33807 -0.33407 -0.32306 -0.31449 -0.30045 -0.29606 -0.25459 -0.24074 -0.04203 -0.03528 -0.02573 -0.01334 -0.00406 -0.00131 0.00491 0.00844 0.01211 0.02029 0.02529 0.03408 0.03867 0.04102 0.04914 0.05073 0.05780 0.06405 0.06743 0.07046 0.07293 0.08032 0.08490 0.08729 0.08843 0.09262 0.10121 0.10253 0.10293 0.11052 0.11830 0.12085 0.12800 0.12997 0.13428 0.13609 0.14169 0.14280 0.14541 0.15040 0.15333 0.15648 0.16204 0.16434 0.16869 0.17287 0.18045 0.18382 0.18599 0.18794 0.19356 0.19666 0.20197 0.20320 0.20863 0.21362 0.21750 0.21886 0.22092 0.22380 0.23250 0.23533 0.23849 0.24085 0.24286 0.24737 0.24878 0.25883 0.26104 0.26505 0.26832 0.27687 0.28020 0.28413 0.29624 0.29847 0.30580 0.31065 0.31279 0.31607 0.31708 0.32993 0.33235 0.34153 0.34440 0.34922 0.35157 0.35766 0.36214 0.36295 0.36758 0.37611 0.39350 0.39816 0.40508 0.41006 0.42618 0.43127 0.44695 0.45462 0.45846 0.47386 0.47685 0.48542 0.50120 0.50612 0.51323 0.52017 0.52671 0.52792 0.54178 0.54616 0.55431 0.56315 0.56969 0.58098 0.59028 0.59208 0.60017 0.61211 0.61530 0.62673 0.62884 0.64292 0.64739 0.65378 0.66265 0.66721 0.67076 0.67466 0.68609 0.69236 0.69606 0.71294 0.71452 0.72429 0.73372 0.73741 0.75458 0.75862 0.76433 0.77758 0.80243 0.80484 0.81431 0.81936 0.82652 0.83434 0.85991 0.86252 0.87007 0.87883 0.88870 0.89071 0.91238 0.91770 0.92879 0.93796 0.94894 0.95296 0.96069 0.96319 0.97615 0.98457 0.99036 1.00805 1.02192 1.02832 1.03122 1.05216 1.06961 1.09023 1.09714 1.11199 1.12830 1.13264 1.16508 1.17090 1.19783 1.20406 1.21511 1.22702 1.23741 1.25525 1.25912 1.26629 1.27514 1.29170 1.30178 1.30761 1.32626 1.33648 1.34876 1.37756 1.40004 1.40748 1.43650 1.43900 1.45783 1.46358 1.48054 1.51674 1.51963 1.52927 1.54489 1.55456 1.55922 1.56713 1.56780 1.57939 1.58945 1.59700 1.60331 1.62961 1.64284 1.64465 1.65775 1.66681 1.68354 1.69014 1.70249 1.72292 1.73131 1.74419 1.75578 1.77898 1.78250 1.80653 1.81966 1.82692 1.83103 1.85282 1.86691 1.87492 1.88666 1.89621 1.90853 1.91949 1.93464 1.94720 1.96371 1.96912 1.99218 2.01037 2.02491 2.04288 2.05811 2.06637 2.07142 2.10015 2.11395 2.14655 2.16416 2.17757 2.19253 2.21880 2.27253 2.28767 2.30009 2.30439 2.31241 2.32945 2.36019 2.38971 2.42540 2.44467 2.45610 2.46696 2.48170 2.49490 2.51370 2.53924 2.54700 2.56441 2.58614 2.59541 2.61582 2.63952 2.65158 2.65579 2.67542 2.68260 2.68957 2.70735 2.71136 2.72849 2.75023 2.75453 2.76702 2.77064 2.78533 2.79494 2.82250 2.83181 2.85216 2.86808 2.87402 2.88645 2.90323 2.91414 2.92440 2.93700 2.94929 2.96337 3.02514 3.06313 3.07998 3.11175 3.16583 3.18415 3.19698 3.21212 3.22348 3.25829 3.27336 3.33456 3.35316 3.36816 3.37739 3.44436 3.49724 3.50574 3.56066 3.58193 3.64452 3.68565 3.70988 3.79788 3.80116 3.81397 3.81999 3.84321 3.91850 3.94460 3.98868 4.01042 4.08993 4.10449 4.11383 4.18415 4.22535 4.81552 4.83929 4.99077 5.03994 5.05832 5.09821 5.22471 5.25506 5.37529 5.63733 5.75653 5.87260 7.98422 9.84183 17.29149 17.48967 17.53920 23.48888 23.81466 23.82711 23.84462 23.86234 23.90506 23.92580 23.96453 23.99380 24.05404 24.15719 25.97214 26.33968 26.71372 35.55020 49.89540 49.99616 50.01573 189.15706 215.84758 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.480470 -0.246923 0.023309 -0.330098 -0.203794 0.476770 -0.663678 -0.963278 0.214713 0.126599 0.127239 0.307754 0.294479 -0.288539 -0.548768 -0.094590 -0.411626 0.243669 0.238110 0.136257 0.147657 0.136232 0.157654 0.171237 0.149466 0.143064 0.176617 -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 Cl S O O O N C C C C C C C C C C C 0.480470 -0.246923 0.023309 -0.330098 -0.203794 0.476770 -0.663678 -0.481499 0.214713 0.126599 0.127239 0.444011 0.294479 -0.140882 -0.412536 0.234300 0.057520 -0.00000 -4.04777040e-01 1.31913429e+00 -1.43186417e-01 2.04792209e+02 -2.91483978e-01 1.99130259e+02 2.12450268e+01 6.36128472e+00 1.18844271e+02 -3.0878 -1.9120 -0.0025 -0.0021 -0.0018 1.3909 28.6504 37.3644 43.5562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6483 37.3626 43.5552 87.3632 97.5229 105.0256 117.4398 199.7028 209.2425 220.5231 246.1342 258.6897 315.8544 340.9484 369.7830 386.6717 394.5923 443.0528 456.3582 503.0764 508.7306 532.4465 546.8474 590.3976 616.8404 641.5843 700.7379 710.2857 735.0056 768.0181 808.5975 817.9666 868.0324 879.9175 897.1106 927.8857 969.9071 998.4752 1026.4077 1060.5095 1104.6320 1115.3798 1117.1139 1173.6609 1187.6129 1192.7404 1216.7032 1246.2697 1313.7972 1329.0780 1336.3601 1371.9959 1389.5642 1404.6467 1424.2444 1455.8185 1472.0451 1486.4280 1493.5675 1497.3318 1506.6947 1600.4188 1620.7957 1764.9435 1804.8938 3035.2347 3069.5814 3088.1043 3100.4277 3111.7196 3133.7389 3148.9686 3181.0624 3194.5363 3205.7634 6.2707 6.0568 3.6030 5.1703 7.7600 11.1110 4.6232 1.7391 4.5357 18.1378 4.2081 2.5819 4.0861 2.9164 6.7563 6.9051 5.8873 3.5682 10.9288 5.4169 10.6150 6.1869 4.2397 3.2119 4.8526 10.0521 5.6577 5.9742 5.6862 1.2859 9.2528 1.2595 3.8275 3.5631 1.3425 3.4323 1.2916 3.3772 3.7722 4.9567 4.3963 2.1045 2.0956 3.2441 1.2859 1.8286 3.2079 1.5242 2.9332 1.1508 2.8221 2.4729 1.3968 1.4375 1.3521 1.8912 1.4220 1.0396 2.6954 1.0702 1.0737 6.4433 6.6193 12.2944 11.3509 1.0357 1.0603 1.0648 1.0997 1.1041 1.1077 1.0985 1.0872 1.0927 1.0962 0.0030 0.0050 0.0040 0.0232 0.0435 0.0722 0.0376 0.0409 0.1170 0.5197 0.1502 0.1018 0.2402 0.1997 0.5443 0.6083 0.5401 0.4127 1.3410 0.8077 1.6186 1.0334 0.7470 0.6596 1.0879 2.4379 1.6368 1.7758 1.8099 0.4469 3.5644 0.4965 1.6992 1.6254 0.6366 1.7411 0.7159 1.9838 2.3415 3.2845 3.1606 1.5425 1.5409 2.6329 1.0686 1.5327 2.7980 1.3948 2.9830 1.1977 2.9695 2.7425 1.5891 1.6711 1.6159 2.3616 1.8154 1.3534 3.5425 1.4137 1.4361 9.7236 10.2451 22.5642 21.7864 5.6218 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-0.000000669 0.000001673 -0.000002935 -0.000000947 0.000000804 -0.000000700 -0.000000316 0.000000362 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1591;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1592;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benazolin_ethyl CONF1 gas 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 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 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 467 A 450 A 450 723 467 70 70 1478.8674239843 27 27 27 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 -0.0301687545 0.000000 5.408536 0.000000 3.663033 6.044781 0.000000 5.556829 2.672746 4.644293 0.000000 3.572644 4.589734 2.263611 3.954314 0.000000 3.300489 2.614990 3.620232 2.317529 2.782105 0.000000 2.789629 2.631149 4.376562 3.512244 3.204702 1.400838 0.000000 3.137239 3.992271 2.341770 2.780190 2.421185 1.454029 2.554912 0.000000 4.067321 1.759364 5.638835 3.726717 4.150331 2.335760 1.411732 3.736877 0.000000 4.685329 1.795736 4.524599 1.206642 3.514901 1.394037 2.363221 2.427059 2.536533 0.000000 1.763109 3.950878 4.490105 4.820073 3.546650 2.543084 1.401135 3.188782 2.402811 3.723525 0.000000 4.564254 2.805601 6.716132 5.088639 5.127523 3.649451 2.455745 4.978961 1.387734 3.912571 2.804405 0.000000 3.213967 4.771272 1.340287 3.681566 1.203769 2.466712 3.200066 1.523019 4.374552 3.369423 3.534186 5.479637 0.000000 2.690372 4.506001 5.773989 5.931368 4.637134 3.772151 2.424667 4.570670 2.754038 4.760379 1.394061 2.409734 4.822037 0.000000 4.007242 4.064459 6.765101 6.047501 5.324767 4.204684 2.817238 5.310298 2.390810 4.841273 2.423621 1.391037 5.657064 1.391098 0.000000 4.454422 7.106083 1.456327 5.819649 2.719304 4.841603 5.427882 3.710795 6.632396 5.704079 5.380222 7.592711 2.384069 6.515490 7.532582 0.000000 4.013413 7.631980 2.449803 6.793083 3.243125 5.365976 5.589629 4.408553 6.821261 6.438141 5.165817 7.557550 3.120205 6.089867 7.226261 1.518738 0.000000 2.676455 4.676957 2.526600 3.629551 3.178655 2.110693 2.880036 1.086730 4.183503 3.233675 3.148155 5.304452 2.155268 4.521084 5.434411 3.930502 4.424080 0.000000 4.194488 4.199138 2.676065 2.275393 3.032107 2.056221 3.391407 1.091203 4.371042 2.429414 4.212609 5.704487 2.131685 5.576683 6.205101 4.045223 5.025118 1.761649 0.000000 5.647026 3.001334 7.672380 5.566684 5.977801 4.482879 3.431223 5.878442 2.147896 4.468518 3.887226 1.082898 6.397747 3.397651 2.158660 8.536453 8.546988 6.269495 6.506990 0.000000 2.767321 5.586540 6.160495 6.900664 5.220126 4.664884 3.394321 5.259148 3.836016 5.755953 2.134280 3.393540 5.376862 1.082044 2.152731 6.770934 6.114583 5.062580 6.311985 4.298545 0.000000 4.833843 4.951870 7.754011 7.083640 6.283010 5.286867 3.900018 6.381568 3.378011 5.880165 3.399787 2.150712 6.673224 2.145059 1.082882 8.445142 8.021290 6.470661 7.286691 2.494579 2.477221 0.000000 5.252018 7.933268 2.018651 6.374761 3.711418 5.611338 6.323389 4.338833 7.557566 6.412770 6.302198 8.573602 3.208788 7.480525 8.530819 1.089702 2.175283 4.451848 4.477413 9.522286 7.711697 9.458215 0.000000 5.027765 6.927706 2.080359 5.673626 2.463134 4.942147 5.547003 3.993027 6.599123 5.613413 5.658811 7.561675 2.540614 6.745170 7.617704 1.091099 2.172037 4.469902 4.247494 8.427536 7.090370 8.521893 1.780712 0.000000 3.755643 7.997917 2.696897 7.146107 3.911699 5.578694 5.767062 4.540751 7.088301 6.762721 5.194378 7.801355 3.521466 6.116588 7.365669 2.161648 1.092368 4.289726 5.186911 8.839405 6.030821 8.146418 2.514290 3.076829 0.000000 5.006426 8.549678 3.390188 7.711664 4.046375 6.379965 6.577038 5.446373 7.751665 7.395064 6.129292 8.430582 4.084781 6.953504 8.062700 2.148863 1.093588 5.506874 6.007816 9.391741 6.909655 8.797812 2.519282 2.516460 1.773165 0.000000 3.440738 7.003025 2.740920 6.526648 2.757340 4.905883 4.906622 4.210809 6.059417 6.009918 4.396980 6.678133 2.925210 5.198309 6.291792 2.159777 1.090870 4.307990 4.987393 7.652106 5.220738 7.044581 3.076754 2.506828 1.776680 1.772509 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9237,2.016,-1.0019;2.8816,-1.5779,.3604;-3.0817,-.8654,-.3252;.9317,-3.1967,-.4886;-1.5159,-.6548,1.2959;.5297,-.9158,-.5715;1.1357,.3,-.2297;-.8493,-1.1203,-.9847;2.4354,.1226,.2921;1.2829,-2.0575,-.3021;.6619,1.6137,-.3442;3.2318,1.1858,.6936;-1.8283,-.8452,.149;1.4545,2.6858,.0629;2.7297,2.4779,.5785;-4.1503,-.5887,.6248;-4.3194,.907,.8274;-1.0995,-.5156,-1.8523;-.9436,-2.17,-1.2674;4.223,1.0057,1.091;1.0577,3.6878,-.0338;3.3284,3.3255,.8879;-5.0311,-1.0403,.1691;-3.9241,-1.0982,1.5627;-4.5235,1.4048,-.1232;-5.1593,1.0933,1.5025;-3.4198,1.3395,1.2675; 0.5743358 0.3171634 0.2279547 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= 450 RedAO= T EigKep= 1.84D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.60D-07 NBFU= 448 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31529868179 -1564.31529868166 0.000000000127 -1564.31529868 2 1.559898944972e+03 -6.645786301118e+03 2.042734802235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605580118 LenY= 6605361562 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. PT661.800S Tue Sep 6 16:15:11 2022 -101.57258 -88.88936 -19.18229 -19.12747 -19.12394 -14.39446 -10.31970 -10.31847 -10.26144 -10.25941 -10.24137 -10.24044 -10.23576 -10.20397 -10.20232 -10.19875 -10.17557 -9.48752 -7.97613 -7.25215 -7.24219 -7.24202 -5.93933 -5.93602 -5.93074 -1.12520 -1.08253 -1.04095 -0.99945 -0.90863 -0.87527 -0.82795 -0.79728 -0.77468 -0.75361 -0.73618 -0.67273 -0.65016 -0.62230 -0.60411 -0.57673 -0.54801 -0.53305 -0.52769 -0.50057 -0.49874 -0.48846 -0.47931 -0.47293 -0.46618 -0.44768 -0.44347 -0.43978 -0.41900 -0.41592 -0.41018 -0.40239 -0.39270 -0.38764 -0.37188 -0.36530 -0.35842 -0.33807 -0.33407 -0.32306 -0.31449 -0.30045 -0.29606 -0.25459 -0.24074 -0.04203 -0.03528 -0.02573 -0.01334 -0.00406 -0.00131 0.00491 0.00844 0.01211 0.02029 0.02529 0.03408 0.03867 0.04102 0.04914 0.05073 0.05780 0.06405 0.06743 0.07046 0.07293 0.08032 0.08490 0.08729 0.08843 0.09262 0.10121 0.10253 0.10293 0.11052 0.11830 0.12085 0.12800 0.12997 0.13428 0.13609 0.14169 0.14280 0.14541 0.15040 0.15333 0.15648 0.16204 0.16434 0.16869 0.17287 0.18045 0.18382 0.18599 0.18794 0.19356 0.19666 0.20197 0.20320 0.20863 0.21362 0.21750 0.21886 0.22092 0.22380 0.23250 0.23533 0.23849 0.24085 0.24286 0.24737 0.24878 0.25883 0.26104 0.26505 0.26832 0.27687 0.28020 0.28413 0.29624 0.29847 0.30580 0.31065 0.31279 0.31607 0.31708 0.32993 0.33235 0.34153 0.34440 0.34922 0.35157 0.35766 0.36214 0.36295 0.36758 0.37611 0.39350 0.39816 0.40508 0.41006 0.42618 0.43127 0.44695 0.45462 0.45846 0.47386 0.47685 0.48542 0.50120 0.50612 0.51323 0.52017 0.52671 0.52792 0.54178 0.54616 0.55431 0.56315 0.56969 0.58098 0.59028 0.59208 0.60017 0.61211 0.61530 0.62673 0.62884 0.64292 0.64739 0.65378 0.66265 0.66721 0.67076 0.67466 0.68609 0.69236 0.69606 0.71294 0.71452 0.72429 0.73372 0.73741 0.75458 0.75862 0.76433 0.77758 0.80243 0.80484 0.81431 0.81936 0.82652 0.83434 0.85991 0.86252 0.87007 0.87883 0.88870 0.89071 0.91238 0.91770 0.92879 0.93796 0.94894 0.95296 0.96069 0.96319 0.97615 0.98457 0.99036 1.00805 1.02192 1.02832 1.03122 1.05216 1.06961 1.09023 1.09714 1.11199 1.12830 1.13264 1.16508 1.17090 1.19783 1.20406 1.21511 1.22702 1.23741 1.25525 1.25912 1.26629 1.27514 1.29170 1.30178 1.30761 1.32626 1.33648 1.34876 1.37756 1.40004 1.40748 1.43650 1.43900 1.45783 1.46358 1.48054 1.51674 1.51963 1.52927 1.54489 1.55456 1.55922 1.56713 1.56780 1.57939 1.58945 1.59700 1.60331 1.62961 1.64284 1.64465 1.65775 1.66681 1.68354 1.69014 1.70249 1.72292 1.73131 1.74419 1.75578 1.77898 1.78250 1.80653 1.81966 1.82692 1.83103 1.85282 1.86691 1.87492 1.88666 1.89621 1.90853 1.91949 1.93464 1.94720 1.96371 1.96912 1.99218 2.01037 2.02491 2.04288 2.05811 2.06637 2.07142 2.10015 2.11395 2.14655 2.16416 2.17757 2.19253 2.21880 2.27253 2.28767 2.30009 2.30439 2.31241 2.32945 2.36019 2.38971 2.42540 2.44467 2.45610 2.46696 2.48170 2.49490 2.51370 2.53924 2.54700 2.56441 2.58614 2.59541 2.61582 2.63952 2.65158 2.65579 2.67542 2.68260 2.68957 2.70735 2.71136 2.72849 2.75023 2.75453 2.76702 2.77064 2.78533 2.79494 2.82250 2.83181 2.85216 2.86808 2.87402 2.88645 2.90323 2.91414 2.92440 2.93700 2.94929 2.96337 3.02514 3.06313 3.07998 3.11175 3.16583 3.18415 3.19698 3.21212 3.22348 3.25829 3.27336 3.33456 3.35316 3.36816 3.37739 3.44436 3.49724 3.50574 3.56066 3.58193 3.64452 3.68565 3.70988 3.79788 3.80116 3.81397 3.81999 3.84321 3.91850 3.94460 3.98868 4.01042 4.08993 4.10449 4.11383 4.18415 4.22535 4.81552 4.83929 4.99077 5.03994 5.05832 5.09821 5.22471 5.25506 5.37529 5.63733 5.75653 5.87260 7.98422 9.84183 17.29149 17.48967 17.53920 23.48887 23.81466 23.82711 23.84462 23.86234 23.90506 23.92580 23.96453 23.99380 24.05404 24.15719 25.97214 26.33968 26.71372 35.55020 49.89540 49.99616 50.01573 189.15706 215.84758 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.480470 -0.246923 0.023309 -0.330098 -0.203795 0.476770 -0.663678 -0.963278 0.214713 0.126599 0.127239 0.307755 0.294479 -0.288539 -0.548768 -0.094590 -0.411626 0.243669 0.238110 0.136257 0.147657 0.136232 0.157654 0.171237 0.149466 0.143064 0.176617 -0.00000 -1.0288 3.3529 -0.3639 3.5260 -93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511 16.0551 -9.7500 -6.3052 7.3651 2.1226 1.5511 -60.7303 53.1487 -10.9202 -9.8815 7.5055 29.8551 -11.0918 -6.5525 10.3979 4.2479 -3519.4714 -2061.6156 -457.1277 48.5258 -5.1489 85.4331 -14.0990 -1.4490 -0.7240 -956.7376 -727.6217 -416.8735 9.6637 23.3926 -7.5605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Wavefunction benazolin_ethyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3152987 RMSD=5.422e-09 Dipole=0.5240754,-1.2698357,-0.1931944 Quadrupole=10.7913167,-5.9874614,-4.8038553,7.1853891,-1.1168817,-1.3187173 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1555484056 -1.9160245003 -1.0444839393 0 -2.967044786 1.2577530086 0.4332254854 0 3.038963089 1.1199931066 -0.2363049207 0 -1.1699718011 3.0807313518 -0.3354431227 0 1.4929343418 0.701702601 1.3633077715 0 -0.5611021827 0.8512180238 -0.5071695025 0 -1.0547716787 -0.4276922422 -0.2190251191 0 0.7949955092 1.1971476561 -0.9015438056 0 -2.367196452 -0.3908031036 0.2997890213 0 -1.4163893928 1.9075984078 -0.1975179146 0 -0.4625828338 -1.6869154318 -0.3828841416 0 -3.0646520547 -1.5375779339 0.6523065667 0 1.7908729384 0.9663721516 0.2274195493 0 -1.1554424482 -2.842496418 -0.0251336482 0 -2.4461660062 -2.772805935 0.4889975888 0 4.1248049931 0.903256386 0.7096665479 0 4.4290111593 -0.5777693213 0.8531457451 0 1.1026215276 0.6536899656 -1.7909268246 0 0.7941419861 2.2617502196 -1.1410112334 0 -4.0695466099 -1.4649278613 1.0492668607 0 -0.6684691062 -3.7994272488 -0.1591495221 0 -2.9661017924 -3.6833523101 0.7595639406 0 4.9623589118 1.4514774582 0.279077258 0 3.8495183215 1.3514305681 1.6656235593 0 4.6812931067 -1.0157388178 -0.1152568899 0 5.2799808324 -0.7142275248 1.5263213418 0 3.5710824167 -1.1080728517 1.2687578817 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1592;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 benazolin_ethyl CONF1 gas 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 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 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 467 A 450 A 450 723 467 70 70 1478.8674239843 27 27 27 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 -0.0301687545 0.000000 5.408536 0.000000 3.663033 6.044781 0.000000 5.556829 2.672746 4.644293 0.000000 3.572644 4.589734 2.263611 3.954314 0.000000 3.300489 2.614990 3.620232 2.317529 2.782105 0.000000 2.789629 2.631149 4.376562 3.512244 3.204702 1.400838 0.000000 3.137239 3.992271 2.341770 2.780190 2.421185 1.454029 2.554912 0.000000 4.067321 1.759364 5.638835 3.726717 4.150331 2.335760 1.411732 3.736877 0.000000 4.685329 1.795736 4.524599 1.206642 3.514901 1.394037 2.363221 2.427059 2.536533 0.000000 1.763109 3.950878 4.490105 4.820073 3.546650 2.543084 1.401135 3.188782 2.402811 3.723525 0.000000 4.564254 2.805601 6.716132 5.088639 5.127523 3.649451 2.455745 4.978961 1.387734 3.912571 2.804405 0.000000 3.213967 4.771272 1.340287 3.681566 1.203769 2.466712 3.200066 1.523019 4.374552 3.369423 3.534186 5.479637 0.000000 2.690372 4.506001 5.773989 5.931368 4.637134 3.772151 2.424667 4.570670 2.754038 4.760379 1.394061 2.409734 4.822037 0.000000 4.007242 4.064459 6.765101 6.047501 5.324767 4.204684 2.817238 5.310298 2.390810 4.841273 2.423621 1.391037 5.657064 1.391098 0.000000 4.454422 7.106083 1.456327 5.819649 2.719304 4.841603 5.427882 3.710795 6.632396 5.704079 5.380222 7.592711 2.384069 6.515490 7.532582 0.000000 4.013413 7.631980 2.449803 6.793083 3.243125 5.365976 5.589629 4.408553 6.821261 6.438141 5.165817 7.557550 3.120205 6.089867 7.226261 1.518738 0.000000 2.676455 4.676957 2.526600 3.629551 3.178655 2.110693 2.880036 1.086730 4.183503 3.233675 3.148155 5.304452 2.155268 4.521084 5.434411 3.930502 4.424080 0.000000 4.194488 4.199138 2.676065 2.275393 3.032107 2.056221 3.391407 1.091203 4.371042 2.429414 4.212609 5.704487 2.131685 5.576683 6.205101 4.045223 5.025118 1.761649 0.000000 5.647026 3.001334 7.672380 5.566684 5.977801 4.482879 3.431223 5.878442 2.147896 4.468518 3.887226 1.082898 6.397747 3.397651 2.158660 8.536453 8.546988 6.269495 6.506990 0.000000 2.767321 5.586540 6.160495 6.900664 5.220126 4.664884 3.394321 5.259148 3.836016 5.755953 2.134280 3.393540 5.376862 1.082044 2.152731 6.770934 6.114583 5.062580 6.311985 4.298545 0.000000 4.833843 4.951870 7.754011 7.083640 6.283010 5.286867 3.900018 6.381568 3.378011 5.880165 3.399787 2.150712 6.673224 2.145059 1.082882 8.445142 8.021290 6.470661 7.286691 2.494579 2.477221 0.000000 5.252018 7.933268 2.018651 6.374761 3.711418 5.611338 6.323389 4.338833 7.557566 6.412770 6.302198 8.573602 3.208788 7.480525 8.530819 1.089702 2.175283 4.451848 4.477413 9.522286 7.711697 9.458215 0.000000 5.027765 6.927706 2.080359 5.673626 2.463134 4.942147 5.547003 3.993027 6.599123 5.613413 5.658811 7.561675 2.540614 6.745170 7.617704 1.091099 2.172037 4.469902 4.247494 8.427536 7.090370 8.521893 1.780712 0.000000 3.755643 7.997917 2.696897 7.146107 3.911699 5.578694 5.767062 4.540751 7.088301 6.762721 5.194378 7.801355 3.521466 6.116588 7.365669 2.161648 1.092368 4.289726 5.186911 8.839405 6.030821 8.146418 2.514290 3.076829 0.000000 5.006426 8.549678 3.390188 7.711664 4.046375 6.379965 6.577038 5.446373 7.751665 7.395064 6.129292 8.430582 4.084781 6.953504 8.062700 2.148863 1.093588 5.506874 6.007816 9.391741 6.909655 8.797812 2.519282 2.516460 1.773165 0.000000 3.440738 7.003025 2.740920 6.526648 2.757340 4.905883 4.906622 4.210809 6.059417 6.009918 4.396980 6.678133 2.925210 5.198309 6.291792 2.159777 1.090870 4.307990 4.987393 7.652106 5.220738 7.044581 3.076754 2.506828 1.776680 1.772509 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9237,2.016,-1.0019;2.8816,-1.5779,.3604;-3.0817,-.8654,-.3252;.9317,-3.1967,-.4886;-1.5159,-.6548,1.2959;.5297,-.9158,-.5715;1.1357,.3,-.2297;-.8493,-1.1203,-.9847;2.4354,.1226,.2921;1.2829,-2.0575,-.3021;.6619,1.6137,-.3442;3.2318,1.1858,.6936;-1.8283,-.8452,.149;1.4545,2.6858,.0629;2.7297,2.4779,.5785;-4.1503,-.5887,.6248;-4.3194,.907,.8274;-1.0995,-.5156,-1.8523;-.9436,-2.17,-1.2674;4.223,1.0057,1.091;1.0577,3.6878,-.0338;3.3284,3.3255,.8879;-5.0311,-1.0403,.1691;-3.9241,-1.0982,1.5627;-4.5235,1.4048,-.1232;-5.1593,1.0933,1.5025;-3.4198,1.3395,1.2675; 0.5743358 0.3171634 0.2279547 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= 450 RedAO= T EigKep= 1.84D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.60D-07 NBFU= 448 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31529868179 -1564.31529868177 0.000000000020 -1564.31529868 2 1.559898944972e+03 -6.645786301119e+03 2.042734802235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605580118 LenY= 6605361562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6387 267.28 0.0338 0.000 69 72 -0.37003 70 71 0.59280 -1564.14482793 2 Singlet-A 4.8535 255.45 0.0004 0.000 70 72 -0.11797 70 73 0.66884 3 Singlet-A 4.9915 248.39 0.0137 0.000 69 71 0.34227 70 72 0.59281 70 73 0.10359 4 Singlet-A 5.2493 236.19 0.0023 0.000 69 72 -0.10765 69 73 0.65674 70 73 -0.12995 70 74 0.11523 5 Singlet-A 5.4188 228.80 0.0240 0.000 69 71 -0.27615 69 73 -0.10086 69 74 -0.14121 70 72 0.11440 70 74 0.58279 6 Singlet-A 5.5253 224.39 0.1808 0.000 69 71 0.49553 69 72 -0.13266 69 74 -0.11970 70 72 -0.29977 70 74 0.23434 70 76 0.14916 7 Singlet-A 5.6297 220.23 0.3576 0.000 66 71 0.10250 69 71 0.10531 69 72 0.51047 69 74 0.16716 70 71 0.30833 70 74 0.20407 8 Singlet-A 5.6878 217.98 0.0211 0.000 69 72 -0.11407 69 73 -0.12276 70 75 0.60278 70 76 -0.17407 70 77 0.16876 70 78 0.12017 9 Singlet-A 5.8388 212.35 0.0055 0.000 67 72 0.10793 68 71 0.22566 68 72 -0.25854 68 76 0.19875 69 74 0.36613 70 75 -0.10716 70 76 0.23962 70 77 0.21985 10 Singlet-A 5.8488 211.98 0.0027 0.000 68 71 -0.29777 68 72 0.32092 68 75 -0.12704 68 76 -0.22780 69 74 0.17904 70 76 0.32621 70 77 0.17218 PT21739.200S Tue Sep 6 16:37:52 2022 -101.57258 -88.88936 -19.18229 -19.12747 -19.12394 -14.39446 -10.31970 -10.31847 -10.26144 -10.25941 -10.24137 -10.24044 -10.23576 -10.20397 -10.20232 -10.19875 -10.17557 -9.48752 -7.97613 -7.25215 -7.24219 -7.24202 -5.93933 -5.93602 -5.93074 -1.12520 -1.08253 -1.04095 -0.99945 -0.90863 -0.87527 -0.82795 -0.79728 -0.77468 -0.75361 -0.73618 -0.67273 -0.65016 -0.62230 -0.60411 -0.57673 -0.54801 -0.53305 -0.52769 -0.50057 -0.49874 -0.48846 -0.47931 -0.47293 -0.46618 -0.44768 -0.44347 -0.43978 -0.41900 -0.41592 -0.41018 -0.40239 -0.39270 -0.38764 -0.37188 -0.36530 -0.35842 -0.33807 -0.33407 -0.32306 -0.31449 -0.30045 -0.29606 -0.25459 -0.24074 -0.04203 -0.03528 -0.02573 -0.01334 -0.00406 -0.00131 0.00491 0.00844 0.01211 0.02029 0.02529 0.03408 0.03867 0.04102 0.04914 0.05073 0.05780 0.06405 0.06743 0.07046 0.07293 0.08032 0.08490 0.08729 0.08843 0.09262 0.10121 0.10253 0.10293 0.11052 0.11830 0.12085 0.12800 0.12997 0.13428 0.13609 0.14169 0.14280 0.14541 0.15040 0.15333 0.15648 0.16204 0.16434 0.16869 0.17287 0.18045 0.18382 0.18599 0.18794 0.19356 0.19666 0.20197 0.20320 0.20863 0.21362 0.21750 0.21886 0.22092 0.22380 0.23250 0.23533 0.23849 0.24085 0.24286 0.24737 0.24878 0.25883 0.26104 0.26505 0.26832 0.27687 0.28020 0.28413 0.29624 0.29847 0.30580 0.31065 0.31279 0.31607 0.31708 0.32993 0.33235 0.34153 0.34440 0.34922 0.35157 0.35766 0.36214 0.36295 0.36758 0.37611 0.39350 0.39816 0.40508 0.41006 0.42618 0.43127 0.44695 0.45462 0.45846 0.47386 0.47685 0.48542 0.50120 0.50612 0.51323 0.52017 0.52671 0.52792 0.54178 0.54616 0.55431 0.56315 0.56969 0.58098 0.59028 0.59208 0.60017 0.61211 0.61530 0.62673 0.62884 0.64292 0.64739 0.65378 0.66265 0.66721 0.67076 0.67466 0.68609 0.69236 0.69606 0.71294 0.71452 0.72429 0.73372 0.73741 0.75458 0.75862 0.76433 0.77758 0.80243 0.80484 0.81431 0.81936 0.82652 0.83434 0.85991 0.86252 0.87007 0.87883 0.88870 0.89071 0.91238 0.91770 0.92879 0.93796 0.94894 0.95296 0.96069 0.96319 0.97615 0.98457 0.99036 1.00805 1.02192 1.02832 1.03122 1.05216 1.06961 1.09023 1.09714 1.11199 1.12830 1.13264 1.16508 1.17090 1.19783 1.20406 1.21511 1.22702 1.23741 1.25525 1.25912 1.26629 1.27514 1.29170 1.30178 1.30761 1.32626 1.33648 1.34876 1.37756 1.40004 1.40748 1.43650 1.43900 1.45783 1.46358 1.48054 1.51674 1.51963 1.52927 1.54489 1.55456 1.55922 1.56713 1.56780 1.57939 1.58945 1.59700 1.60331 1.62961 1.64284 1.64465 1.65775 1.66681 1.68354 1.69014 1.70249 1.72292 1.73131 1.74419 1.75578 1.77898 1.78250 1.80653 1.81966 1.82692 1.83103 1.85282 1.86691 1.87492 1.88666 1.89621 1.90853 1.91949 1.93464 1.94720 1.96371 1.96912 1.99218 2.01037 2.02491 2.04288 2.05811 2.06637 2.07142 2.10015 2.11395 2.14655 2.16416 2.17757 2.19253 2.21880 2.27253 2.28767 2.30009 2.30439 2.31241 2.32945 2.36019 2.38971 2.42540 2.44467 2.45610 2.46696 2.48170 2.49490 2.51370 2.53924 2.54700 2.56441 2.58614 2.59541 2.61582 2.63952 2.65158 2.65579 2.67542 2.68260 2.68957 2.70735 2.71136 2.72849 2.75023 2.75453 2.76702 2.77064 2.78533 2.79494 2.82250 2.83181 2.85216 2.86808 2.87402 2.88645 2.90323 2.91414 2.92440 2.93700 2.94929 2.96337 3.02514 3.06313 3.07998 3.11175 3.16583 3.18415 3.19698 3.21212 3.22348 3.25829 3.27336 3.33456 3.35316 3.36816 3.37739 3.44436 3.49724 3.50574 3.56066 3.58193 3.64452 3.68565 3.70988 3.79788 3.80116 3.81397 3.81999 3.84321 3.91850 3.94460 3.98868 4.01042 4.08993 4.10449 4.11383 4.18415 4.22535 4.81552 4.83929 4.99077 5.03994 5.05832 5.09821 5.22471 5.25506 5.37529 5.63733 5.75653 5.87260 7.98422 9.84183 17.29149 17.48967 17.53920 23.48887 23.81466 23.82711 23.84462 23.86234 23.90506 23.92580 23.96453 23.99380 24.05404 24.15719 25.97214 26.33968 26.71372 35.55020 49.89540 49.99616 50.01573 189.15706 215.84758 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.480470 -0.246923 0.023309 -0.330098 -0.203795 0.476770 -0.663678 -0.963278 0.214713 0.126599 0.127239 0.307755 0.294479 -0.288539 -0.548768 -0.094590 -0.411626 0.243669 0.238110 0.136257 0.147657 0.136232 0.157654 0.171237 0.149466 0.143064 0.176617 -0.00000 -1.0288 3.3529 -0.3639 3.5260 -93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511 16.0551 -9.7500 -6.3052 7.3651 2.1226 1.5511 -60.7303 53.1487 -10.9202 -9.8815 7.5055 29.8551 -11.0918 -6.5525 10.3979 4.2479 -3519.4714 -2061.6156 -457.1277 48.5258 -5.1489 85.4331 -14.0990 -1.4490 -0.7240 -956.7376 -727.6217 -416.8735 9.6637 23.3926 -7.5605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Electronic spectrum benazolin_ethyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3152987 RMSD=5.428e-09 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1555484056 -1.9160245003 -1.0444839393 0 -2.967044786 1.2577530086 0.4332254854 0 3.038963089 1.1199931066 -0.2363049207 0 -1.1699718011 3.0807313518 -0.3354431227 0 1.4929343418 0.701702601 1.3633077715 0 -0.5611021827 0.8512180238 -0.5071695025 0 -1.0547716787 -0.4276922422 -0.2190251191 0 0.7949955092 1.1971476561 -0.9015438056 0 -2.367196452 -0.3908031036 0.2997890213 0 -1.4163893928 1.9075984078 -0.1975179146 0 -0.4625828338 -1.6869154318 -0.3828841416 0 -3.0646520547 -1.5375779339 0.6523065667 0 1.7908729384 0.9663721516 0.2274195493 0 -1.1554424482 -2.842496418 -0.0251336482 0 -2.4461660062 -2.772805935 0.4889975888 0 4.1248049931 0.903256386 0.7096665479 0 4.4290111593 -0.5777693213 0.8531457451 0 1.1026215276 0.6536899656 -1.7909268246 0 0.7941419861 2.2617502196 -1.1410112334 0 -4.0695466099 -1.4649278613 1.0492668607 0 -0.6684691062 -3.7994272488 -0.1591495221 0 -2.9661017924 -3.6833523101 0.7595639406 0 4.9623589118 1.4514774582 0.279077258 0 3.8495183215 1.3514305681 1.6656235593 0 4.6812931067 -1.0157388178 -0.1152568899 0 5.2799808324 -0.7142275248 1.5263213418 0 3.5710824167 -1.1080728517 1.2687578817 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1555,-1.916,-1.0445;-2.967,1.2578,.4332;3.039,1.12,-.2363;-1.17,3.0807,-.3354;1.4929,.7017,1.3633;-.5611,.8512,-.5072;-1.0548,-.4277,-.219;.795,1.1971,-.9015;-2.3672,-.3908,.2998;-1.4164,1.9076,-.1975;-.4626,-1.6869,-.3829;-3.0647,-1.5376,.6523;1.7909,.9664,.2274;-1.1554,-2.8425,-.0251;-2.4462,-2.7728,.489;4.1248,.9033,.7097;4.429,-.5778,.8531;1.1026,.6537,-1.7909;.7941,2.2618,-1.141;-4.0695,-1.4649,1.0493;-.6685,-3.7994,-.1592;-2.9661,-3.6834,.7596;4.9624,1.4515,.2791;3.8495,1.3514,1.6656;4.6813,-1.0157,-.1153;5.28,-.7142,1.5263;3.5711,-1.1081,1.2688; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/be #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benazolin_ethyl CONF1 gas 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 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 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 871 A 769 A 769 1127 871 70 70 1478.8674239843 27 27 27 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 -0.0301687545 0.000000 5.408536 0.000000 3.663033 6.044781 0.000000 5.556829 2.672746 4.644293 0.000000 3.572644 4.589734 2.263611 3.954314 0.000000 3.300489 2.614990 3.620232 2.317529 2.782105 0.000000 2.789629 2.631149 4.376562 3.512244 3.204702 1.400838 0.000000 3.137239 3.992271 2.341770 2.780190 2.421185 1.454029 2.554912 0.000000 4.067321 1.759364 5.638835 3.726717 4.150331 2.335760 1.411732 3.736877 0.000000 4.685329 1.795736 4.524599 1.206642 3.514901 1.394037 2.363221 2.427059 2.536533 0.000000 1.763109 3.950878 4.490105 4.820073 3.546650 2.543084 1.401135 3.188782 2.402811 3.723525 0.000000 4.564254 2.805601 6.716132 5.088639 5.127523 3.649451 2.455745 4.978961 1.387734 3.912571 2.804405 0.000000 3.213967 4.771272 1.340287 3.681566 1.203769 2.466712 3.200066 1.523019 4.374552 3.369423 3.534186 5.479637 0.000000 2.690372 4.506001 5.773989 5.931368 4.637134 3.772151 2.424667 4.570670 2.754038 4.760379 1.394061 2.409734 4.822037 0.000000 4.007242 4.064459 6.765101 6.047501 5.324767 4.204684 2.817238 5.310298 2.390810 4.841273 2.423621 1.391037 5.657064 1.391098 0.000000 4.454422 7.106083 1.456327 5.819649 2.719304 4.841603 5.427882 3.710795 6.632396 5.704079 5.380222 7.592711 2.384069 6.515490 7.532582 0.000000 4.013413 7.631980 2.449803 6.793083 3.243125 5.365976 5.589629 4.408553 6.821261 6.438141 5.165817 7.557550 3.120205 6.089867 7.226261 1.518738 0.000000 2.676455 4.676957 2.526600 3.629551 3.178655 2.110693 2.880036 1.086730 4.183503 3.233675 3.148155 5.304452 2.155268 4.521084 5.434411 3.930502 4.424080 0.000000 4.194488 4.199138 2.676065 2.275393 3.032107 2.056221 3.391407 1.091203 4.371042 2.429414 4.212609 5.704487 2.131685 5.576683 6.205101 4.045223 5.025118 1.761649 0.000000 5.647026 3.001334 7.672380 5.566684 5.977801 4.482879 3.431223 5.878442 2.147896 4.468518 3.887226 1.082898 6.397747 3.397651 2.158660 8.536453 8.546988 6.269495 6.506990 0.000000 2.767321 5.586540 6.160495 6.900664 5.220126 4.664884 3.394321 5.259148 3.836016 5.755953 2.134280 3.393540 5.376862 1.082044 2.152731 6.770934 6.114583 5.062580 6.311985 4.298545 0.000000 4.833843 4.951870 7.754011 7.083640 6.283010 5.286867 3.900018 6.381568 3.378011 5.880165 3.399787 2.150712 6.673224 2.145059 1.082882 8.445142 8.021290 6.470661 7.286691 2.494579 2.477221 0.000000 5.252018 7.933268 2.018651 6.374761 3.711418 5.611338 6.323389 4.338833 7.557566 6.412770 6.302198 8.573602 3.208788 7.480525 8.530819 1.089702 2.175283 4.451848 4.477413 9.522286 7.711697 9.458215 0.000000 5.027765 6.927706 2.080359 5.673626 2.463134 4.942147 5.547003 3.993027 6.599123 5.613413 5.658811 7.561675 2.540614 6.745170 7.617704 1.091099 2.172037 4.469902 4.247494 8.427536 7.090370 8.521893 1.780712 0.000000 3.755643 7.997917 2.696897 7.146107 3.911699 5.578694 5.767062 4.540751 7.088301 6.762721 5.194378 7.801355 3.521466 6.116588 7.365669 2.161648 1.092368 4.289726 5.186911 8.839405 6.030821 8.146418 2.514290 3.076829 0.000000 5.006426 8.549678 3.390188 7.711664 4.046375 6.379965 6.577038 5.446373 7.751665 7.395064 6.129292 8.430582 4.084781 6.953504 8.062700 2.148863 1.093588 5.506874 6.007816 9.391741 6.909655 8.797812 2.519282 2.516460 1.773165 0.000000 3.440738 7.003025 2.740920 6.526648 2.757340 4.905883 4.906622 4.210809 6.059417 6.009918 4.396980 6.678133 2.925210 5.198309 6.291792 2.159777 1.090870 4.307990 4.987393 7.652106 5.220738 7.044581 3.076754 2.506828 1.776680 1.772509 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9237,2.016,-1.0019;2.8816,-1.5779,.3604;-3.0817,-.8654,-.3252;.9317,-3.1967,-.4886;-1.5159,-.6548,1.2959;.5297,-.9158,-.5715;1.1357,.3,-.2297;-.8493,-1.1203,-.9847;2.4354,.1226,.2921;1.2829,-2.0575,-.3021;.6619,1.6137,-.3442;3.2318,1.1858,.6936;-1.8283,-.8452,.149;1.4545,2.6858,.0629;2.7297,2.4779,.5785;-4.1503,-.5887,.6248;-4.3194,.907,.8274;-1.0995,-.5156,-1.8523;-.9436,-2.17,-1.2674;4.223,1.0057,1.091;1.0577,3.6878,-.0338;3.3284,3.3255,.8879;-5.0311,-1.0403,.1691;-3.9241,-1.0982,1.5627;-4.5235,1.4048,-.1232;-5.1593,1.0933,1.5025;-3.4198,1.3395,1.2675; 0.5743358 0.3171634 0.2279547 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= 769 RedAO= T EigKep= 1.01D-06 NBF= 769 NBsUse= 767 1.00D-06 EigRej= 3.69D-07 NBFU= 767 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= 858 858 858 858 858 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31808239562 -1564.37810333158 -0.060020935965 -1564.37757833307 0.000524998513 -1564.37861870168 -0.001040368609 -1564.37866965532 -0.000050953637 -1564.37867827424 -0.000008618927 -1564.37867943979 -0.000001165547 -1564.37867951852 -0.000000078728 -1564.37867953891 -0.000000020392 -1564.37867953996 -0.000000001052 -1564.37867954001 -0.000000000049 -1564.37867954002 -0.000000000013 -1564.37867954 12 1.559610167931e+03 -6.645942334271e+03 2.043116231571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604489746 LenY= 6603730234 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. PT21769.500S Tue Sep 6 17:00:35 2022 -101.57013 -88.88801 -19.18146 -19.12519 -19.12190 -14.39224 -10.31584 -10.31474 -10.25908 -10.25690 -10.23898 -10.23732 -10.23349 -10.20203 -10.20034 -10.19671 -10.17360 -9.48520 -7.97355 -7.24911 -7.24031 -7.24004 -5.93653 -5.93334 -5.92895 -1.12077 -1.07749 -1.03669 -0.99530 -0.90518 -0.87164 -0.82450 -0.79458 -0.77198 -0.75070 -0.73350 -0.67031 -0.64713 -0.61970 -0.60144 -0.57469 -0.54567 -0.53096 -0.52507 -0.49828 -0.49694 -0.48636 -0.47759 -0.47060 -0.46373 -0.44584 -0.44140 -0.43787 -0.41772 -0.41463 -0.40875 -0.40013 -0.39103 -0.38642 -0.36993 -0.36458 -0.35735 -0.33699 -0.33261 -0.32211 -0.31388 -0.29893 -0.29413 -0.25379 -0.23989 -0.04291 -0.03581 -0.02788 -0.01282 -0.00541 -0.00306 0.00215 0.00737 0.01115 0.01883 0.02360 0.03319 0.03639 0.03957 0.04708 0.04875 0.05645 0.06265 0.06543 0.06872 0.06994 0.07871 0.08210 0.08585 0.08654 0.09031 0.09902 0.10002 0.10087 0.10833 0.11513 0.11808 0.12526 0.12758 0.13204 0.13330 0.13807 0.13962 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0.72278 0.72728 0.73369 0.73620 0.73909 0.74752 0.74964 0.75392 0.75758 0.76145 0.77838 0.78266 0.78650 0.79616 0.80523 0.82120 0.82442 0.84012 0.84513 0.84913 0.85528 0.85621 0.86837 0.87390 0.88400 0.88932 0.90436 0.90555 0.91537 0.92575 0.92825 0.94267 0.94446 0.96076 0.96675 0.97394 0.98166 0.99431 0.99879 1.00149 1.01645 1.03208 1.03530 1.04326 1.04700 1.04780 1.05339 1.06568 1.07116 1.07508 1.07835 1.08143 1.09147 1.09381 1.09900 1.10458 1.11217 1.11471 1.13084 1.13536 1.14633 1.15070 1.15548 1.15911 1.16137 1.16991 1.17297 1.17688 1.18226 1.18769 1.19498 1.19776 1.20531 1.20924 1.21763 1.23275 1.23796 1.24078 1.24309 1.24560 1.25331 1.26006 1.26782 1.27079 1.27525 1.28177 1.29216 1.29646 1.30490 1.31063 1.31580 1.32744 1.33237 1.33543 1.34300 1.35607 1.36071 1.36909 1.37090 1.37212 1.38509 1.39541 1.40121 1.40843 1.41913 1.41960 1.42700 1.43309 1.44087 1.45358 1.45753 1.47323 1.47549 1.47908 1.48347 1.48998 1.50234 1.50583 1.51856 1.52407 1.53744 1.54405 1.55742 1.56190 1.56717 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3.09134 3.09714 3.12100 3.13127 3.13519 3.14787 3.16137 3.16303 3.17500 3.18042 3.18423 3.20240 3.20938 3.22104 3.22796 3.24081 3.24419 3.25451 3.27591 3.29234 3.30274 3.30747 3.32239 3.34646 3.35205 3.35661 3.36430 3.36726 3.37968 3.39274 3.41473 3.43880 3.45486 3.46460 3.47604 3.47990 3.48764 3.52152 3.55036 3.56263 3.58095 3.58919 3.59552 3.60837 3.61501 3.62692 3.64704 3.64994 3.66703 3.67733 3.68925 3.70132 3.72119 3.72714 3.74297 3.74956 3.77316 3.77678 3.78202 3.79518 3.82307 3.85264 3.87902 3.89244 3.90860 3.91864 3.93279 3.94089 3.96336 3.97375 4.04907 4.07473 4.08819 4.10615 4.11052 4.14011 4.14839 4.16739 4.16909 4.18017 4.19596 4.20114 4.23071 4.23485 4.24779 4.27023 4.29784 4.30097 4.30833 4.31113 4.31446 4.32434 4.33321 4.33904 4.37067 4.39117 4.42386 4.42829 4.44080 4.44350 4.46217 4.49399 4.49580 4.50090 4.52444 4.54176 4.56258 4.59495 4.61681 4.62115 4.63279 4.64717 4.65112 4.66333 4.66623 4.68502 4.69401 4.72100 4.74357 4.76557 4.79127 4.81316 4.82602 4.85787 4.92888 4.97776 5.01668 5.04712 5.09036 5.10440 5.11317 5.12022 5.12338 5.12868 5.15718 5.18694 5.21328 5.23844 5.24992 5.26738 5.28367 5.29608 5.31211 5.34268 5.35193 5.40807 5.41041 5.45746 5.45782 5.49507 5.51738 5.53546 5.55382 5.57239 5.60300 5.62345 5.65454 5.69215 5.70508 5.74384 5.75037 5.75634 5.77872 5.80954 5.82014 5.83723 5.87769 5.91162 5.93475 5.96367 5.99013 6.04848 6.10297 6.11986 6.31447 6.34373 6.36015 6.37997 6.43955 6.54632 6.65935 6.74779 6.92329 7.04684 7.07118 7.09580 7.12424 7.16136 7.17018 7.18040 7.19318 7.21409 7.21632 7.22595 7.28970 7.29219 7.31819 7.35185 7.37922 7.39162 7.39990 7.41434 7.42458 7.42647 7.43515 7.46686 7.48458 7.49955 7.58646 7.61116 7.63805 7.65332 7.68957 7.70523 7.74723 7.81134 7.83633 7.86277 7.87576 7.88591 7.91757 7.92966 7.96530 7.97449 8.01717 8.06170 8.13577 8.19481 8.22668 8.23504 8.24617 8.29570 8.36148 8.37388 8.43782 8.46614 8.49498 8.53871 8.67001 9.34567 10.11150 10.55072 10.58890 10.84821 11.29870 11.40025 14.38574 14.41372 14.41809 14.43524 14.44619 14.45938 14.57254 14.68248 14.69787 14.78039 14.81277 14.93329 15.05634 15.09413 15.20138 17.46958 17.93719 17.99826 23.99946 24.24809 24.45345 24.47492 24.86307 24.96613 25.03205 25.11437 25.32518 25.36858 25.75838 26.27677 27.30185 28.48587 36.11274 50.22409 50.45644 50.50093 189.64042 216.14579 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.280499 -0.385659 -0.527168 -0.673188 -0.689857 -0.586744 -0.917282 -0.319083 1.268362 0.697793 1.458261 -0.353141 0.860909 -0.743667 -0.148963 0.112100 -0.465740 0.238371 0.213336 0.137893 0.142988 0.137537 0.151857 0.174444 0.155887 0.152971 0.188282 -0.00000 -0.9667 3.2498 -0.4077 3.4149 -93.6728 -119.0971 -115.4769 7.0262 2.2299 1.4741 15.7428 -9.6815 -6.0613 7.0262 2.2299 1.4741 -59.0526 50.5971 -10.9772 -9.9767 5.9234 28.1169 -10.6138 -6.5969 10.0085 3.6728 -3524.5149 -2056.1136 -454.5670 43.9405 -3.0782 80.6262 -14.7418 -0.8835 -1.1544 -955.1851 -726.2492 -415.0969 9.1127 22.7200 -7.8626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Single Point benazolin_ethyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3786795 RMSD=7.744e-09 Dipole=0.4960829,-1.2309831,-0.2089299 Quadrupole=10.6079272,-5.9884159,-4.6195113,6.9154122,-1.2139928,-1.2774572 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1555484056 -1.9160245003 -1.0444839393 0 -2.967044786 1.2577530086 0.4332254854 0 3.038963089 1.1199931066 -0.2363049207 0 -1.1699718011 3.0807313518 -0.3354431227 0 1.4929343418 0.701702601 1.3633077715 0 -0.5611021827 0.8512180238 -0.5071695025 0 -1.0547716787 -0.4276922422 -0.2190251191 0 0.7949955092 1.1971476561 -0.9015438056 0 -2.367196452 -0.3908031036 0.2997890213 0 -1.4163893928 1.9075984078 -0.1975179146 0 -0.4625828338 -1.6869154318 -0.3828841416 0 -3.0646520547 -1.5375779339 0.6523065667 0 1.7908729384 0.9663721516 0.2274195493 0 -1.1554424482 -2.842496418 -0.0251336482 0 -2.4461660062 -2.772805935 0.4889975888 0 4.1248049931 0.903256386 0.7096665479 0 4.4290111593 -0.5777693213 0.8531457451 0 1.1026215276 0.6536899656 -1.7909268246 0 0.7941419861 2.2617502196 -1.1410112334 0 -4.0695466099 -1.4649278613 1.0492668607 0 -0.6684691062 -3.7994272488 -0.1591495221 0 -2.9661017924 -3.6833523101 0.7595639406 0 4.9623589118 1.4514774582 0.279077258 0 3.8495183215 1.3514305681 1.6656235593 0 4.6812931067 -1.0157388178 -0.1152568899 0 5.2799808324 -0.7142275248 1.5263213418 0 3.5710824167 -1.1080728517 1.2687578817