Gaussian 16 GINC-ESTREMERA APULGAR Optimization azafenidin CONF4 gas EM64L-G16RevC.01 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 87 87 578 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H13Cl2N3O2)] C1[X(C15H13Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1794,3.0911,-.1244;-4.7573,1.0206,-.1008;1.7711,1.2119,1.8069;-3.4408,-1.4961,-.3676;3.1309,-.0162,.3715;1.0707,.1972,-.1854;1.6444,-.6046,-1.1349;5.4029,-.8638,.4689;5.3213,-.9698,-1.0509;4.4186,.1657,1.0033;3.9427,-1.4761,-1.4706;2.8758,-.7013,-.7814;1.9544,.5668,.8057;-.3096,.4233,-.1855;-1.165,-.671,-.2708;-.8353,1.705,-.105;-2.5397,-.5038,-.2649;-2.2113,1.879,-.061;-3.054,.7902,-.1377;-2.9949,-2.8045,-.6286;-2.3788,-3.4518,.5259;-1.8745,-3.9992,1.4659;5.198,-1.8415,.9148;6.4078,-.5802,.7838;6.0897,-1.6459,-1.4267;5.5164,.0076,-1.5014;4.2947,.0814,2.083;4.7778,1.1778,.7985;3.8458,-2.5316,-1.1981;3.7961,-1.4174,-2.549;-.7148,-1.6521,-.3253;-2.6267,2.8738,.0112;-3.8854,-3.3607,-.9238;-2.3041,-2.8258,-1.4801;-1.4317,-4.4764,2.307; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963708/Gau-14422.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963708/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/CONF #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 azafenidin CONF4 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 28 29 30 31 32 33 34 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7179 1.7192 1.205 1.3443 1.4067 1.4458 1.3652 1.383 1.3688 1.3784 1.3987 1.2848 1.5257 1.5213 1.094 1.0906 1.5274 1.0903 1.0938 1.09 1.0933 1.4878 1.0944 1.0898 1.3915 1.3876 1.3848 1.0808 1.3877 1.3983 1.379 1.0805 1.4599 1.0907 1.0967 1.199 1.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.2245 126.7719 124.5696 108.5276 112.7784 120.5466 126.115 104.7689 111.2433 109.5017 110.7951 109.9028 108.5884 106.7013 110.1862 110.4068 109.7939 109.6271 110.1227 106.6432 109.7316 108.7807 109.096 111.6631 110.368 107.1285 110.3212 109.3406 112.0469 108.8693 109.5038 106.6476 111.9431 121.2379 126.7995 128.0209 130.0481 101.924 118.655 121.5434 119.8016 120.9989 117.4413 121.5525 121.3895 119.0007 119.5599 125.1663 116.3279 118.5053 120.3444 119.9224 119.7187 119.3671 119.8974 120.7292 113.5475 105.4092 111.2072 109.4217 109.8532 107.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 20 21 20 21 21 22 21 22 22 35 22 35 1 3 1 3 -1 -1 -2 -2 180.7334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7499 180.4531 179.4079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 17 -6.4105 173.8571 74.7041 -165.5363 -49.8001 -17.8991 -140.3242 103.1295 166.7441 44.319 -72.2272 -175.481 6.023 0.4877 -178.0083 -6.5503 174.3428 177.3711 -1.7358 -2.2538 -174.1814 -176.6136 2.4673 -5.2233 173.8576 49.6564 -130.2489 -121.121 58.9736 1.0279 179.422 -63.6574 175.1028 57.8013 58.0208 -63.2191 179.4794 175.4474 54.2075 -63.0939 45.575 166.2714 -74.6834 -75.8693 44.827 163.8722 167.7572 -71.5465 47.4987 48.8564 -70.8453 171.1388 170.5603 50.8586 -67.1573 -72.4063 167.892 49.8761 -21.2734 160.4689 98.7129 -79.5449 -145.0402 36.7021 179.5192 0.4822 -0.5738 -179.6108 4.8455 -177.7478 -175.0588 2.3479 178.7113 -1.5616 -2.2916 177.4355 175.4987 -3.1086 -1.9702 179.4225 0.7878 -178.2985 -178.9633 1.9504 -179.2782 -0.1968 -0.6682 178.4133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 600 A 578 A 930 600 2041.8391929467 35 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= 578 RedAO= T EigKep= 1.73D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 8.63D-07 NBFU= 575 Berny optimization. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00326 0.00730 0.01268 0.01506 0.01676 0.01814 0.01890 0.02081 0.02165 0.02200 0.02229 0.02241 0.02255 0.02265 0.02299 0.02315 0.02451 0.02966 0.03145 0.03418 0.03575 0.03863 0.04411 0.04484 0.04776 0.04963 0.05356 0.05875 0.06085 0.07457 0.07891 0.08000 0.08112 0.08156 0.08941 0.09276 0.09303 0.10761 0.11226 0.11336 0.12142 0.15039 0.15999 0.16050 0.16151 0.18367 0.19108 0.20385 0.23621 0.23712 0.24060 0.24768 0.24871 0.24928 0.24996 0.25038 0.25083 0.25836 0.28469 0.28792 0.29219 0.29466 0.32271 0.33100 0.33730 0.33782 0.34169 0.34308 0.34371 0.34415 0.34461 0.34730 0.34765 0.34797 0.34832 0.34930 0.35113 0.35970 0.36519 0.36932 0.37956 0.38192 0.40913 0.43135 0.43722 0.44793 0.45768 0.46462 0.48014 0.48460 0.49259 0.49606 0.51002 0.53374 0.59781 0.68987 1.03611 1.06574 -1.59131625e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.30198 3.30389 2.29418 2.57081 2.70339 2.75880 2.59953 2.63870 2.63411 2.62603 2.66705 2.45201 2.90321 2.89210 2.07113 2.06480 2.90826 2.06427 2.07133 2.06224 2.07017 2.82753 2.07206 2.06256 2.63935 2.63703 2.62955 2.04085 2.63279 2.65702 2.61859 2.04294 2.76274 2.06207 2.07271 2.26962 2.00905 2.08261 2.20963 2.17117 1.89815 1.96573 2.10638 2.20533 1.82328 1.93854 1.90906 1.93500 1.91289 1.89700 1.87002 1.92798 1.92833 1.91075 1.91223 1.91614 1.86747 1.91428 1.88658 1.89487 1.96093 1.92960 1.87577 1.92926 1.90915 1.95650 1.89297 1.90666 1.86730 1.95675 2.11486 2.21105 2.23203 2.27089 1.78017 2.06801 2.12655 2.08861 2.11514 2.04997 2.11789 2.12109 2.07273 2.08870 2.17922 2.03839 2.06555 2.09916 2.09381 2.08999 2.09206 2.08259 2.10844 1.98302 1.82053 1.92497 1.91773 1.92991 1.88232 3.14680 3.13685 3.13721 3.13432 -0.07218 3.07652 1.29465 -2.90046 -0.88344 -0.34484 -2.48818 1.76529 2.90682 0.76348 -1.26623 -3.04335 0.13094 0.00238 -3.10652 -0.12929 3.02617 3.10556 -0.02215 -0.03441 -3.06815 -3.09244 0.03483 -0.06604 3.06123 0.95612 -2.17893 -2.06179 1.08634 0.01873 3.12544 -1.10606 3.05838 1.00603 1.00763 -1.11112 3.11972 3.06604 0.94730 -1.10505 0.81019 2.90886 -1.27881 -1.30125 0.79742 2.89293 2.94349 -1.24102 0.85449 0.84241 -1.24079 2.97415 2.97067 0.88747 -1.18077 -1.26647 2.93351 0.86527 -0.37258 2.80678 1.72037 -1.38345 -2.53331 0.64605 -3.14139 0.02085 -0.00619 -3.12714 0.06718 -3.11433 -3.06779 0.03388 3.12382 -0.02498 -0.03921 3.09517 3.07280 -0.04549 -0.02997 3.13492 0.00773 -3.11919 -3.12724 0.02903 -3.12879 -0.00179 -0.01044 3.11656 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00039 0.00036 -0.00033 -0.00032 -0.00036 0.00036 0.00039 0.00042 0.00034 0.00037 0.00040 0.00010 -0.00013 0.00011 -0.00011 0.00001 -0.00006 -0.00001 -0.00008 0.00004 0.00017 -0.00005 0.00002 -0.00019 -0.00012 -0.00014 -0.00013 0.00001 0.00002 -0.00009 0.00015 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00027 -0.00027 -0.00030 -0.00027 -0.00027 -0.00030 -0.00022 -0.00022 -0.00025 0.00021 0.00020 0.00019 0.00019 0.00019 0.00018 0.00020 0.00019 0.00018 -0.00017 -0.00043 -0.00020 -0.00046 -0.00018 -0.00044 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 3.30197 3.30387 2.29419 2.57079 2.70341 2.75880 2.59953 2.63868 2.63411 2.62604 2.66702 2.45200 2.90320 2.89211 2.07114 2.06481 2.90825 2.06427 2.07133 2.06224 2.07017 2.82752 2.07207 2.06256 2.63937 2.63704 2.62955 2.04085 2.63279 2.65703 2.61860 2.04294 2.76272 2.06207 2.07271 2.26962 2.00904 2.08263 2.20966 2.17114 1.89815 1.96573 2.10637 2.20534 1.82328 1.93860 1.90903 1.93501 1.91289 1.89698 1.86998 1.92795 1.92832 1.91077 1.91225 1.91614 1.86746 1.91430 1.88659 1.89486 1.96088 1.92965 1.87575 1.92922 1.90913 1.95654 1.89301 1.90665 1.86730 1.95676 2.11485 2.21106 2.23202 2.27090 1.78017 2.06801 2.12656 2.08860 2.11515 2.04994 2.11790 2.12108 2.07273 2.08870 2.17923 2.03839 2.06554 2.09916 2.09381 2.08998 2.09206 2.08259 2.10845 1.98303 1.82051 1.92497 1.91775 1.92993 1.88229 3.14680 3.13683 3.13723 3.13432 -0.07179 3.07688 1.29432 -2.90079 -0.88380 -0.34448 -2.48778 1.76571 2.90716 0.76385 -1.26584 -3.04325 0.13081 0.00249 -3.10663 -0.12928 3.02612 3.10556 -0.02223 -0.03436 -3.06798 -3.09250 0.03485 -0.06623 3.06111 0.95598 -2.17906 -2.06178 1.08636 0.01863 3.12558 -1.10606 3.05837 1.00603 1.00765 -1.11109 3.11975 3.06601 0.94726 -1.10509 0.80992 2.90859 -1.27911 -1.30152 0.79715 2.89263 2.94327 -1.24125 0.85424 0.84262 -1.24059 2.97434 2.97087 0.88765 -1.18060 -1.26627 2.93370 0.86545 -0.37276 2.80635 1.72017 -1.38390 -2.53350 0.64561 -3.14140 0.02081 -0.00621 -3.12718 0.06720 -3.11433 -3.06777 0.03389 3.12381 -0.02496 -0.03921 3.09520 3.07280 -0.04550 -0.02996 3.13492 0.00774 -3.11917 -3.12725 0.02903 -3.12879 -0.00181 -0.01044 3.11654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001287 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.956613e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7473 1.7483 1.214 1.3604 1.4306 1.4599 1.3756 1.3963 1.3939 1.3896 1.4113 1.2975 1.5363 1.5304 1.096 1.0926 1.539 1.0924 1.0961 1.0913 1.0955 1.4963 1.0965 1.0915 1.3967 1.3955 1.3915 1.08 1.3932 1.406 1.3857 1.0811 1.462 1.0912 1.0968 1.201 1.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.3248 126.6023 124.399 108.7561 112.6281 120.6868 126.3563 104.4664 111.0704 109.3808 110.8672 109.6002 108.6899 107.1441 110.4652 110.4851 109.4778 109.5624 109.7865 106.9984 109.6802 108.0928 108.5679 112.3532 110.5582 107.4736 110.5386 109.3862 112.0991 108.4591 109.2433 106.9886 112.1136 121.1725 126.6836 127.8858 130.1124 101.9962 118.4881 121.8422 119.6687 121.1883 117.4545 121.3463 121.5293 118.7586 119.6735 124.8602 116.7913 118.3473 120.2729 119.9663 119.7474 119.8659 119.3239 120.8049 113.6189 104.3084 110.2926 109.8779 110.5757 107.8489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 20 21 20 21 22 21 22 35 22 1 3 1 -1 -1 -2 180.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.728 179.749 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 -4.1356 176.2716 74.178 -166.1843 -50.6176 -19.7579 -142.5621 101.1438 166.5485 43.7442 -72.5499 -174.371 7.5024 0.1363 -177.9903 -7.4079 173.387 177.9357 -1.2694 -1.9713 -175.7923 -177.184 1.9957 -3.7839 175.3958 54.7818 -124.8434 -118.132 62.2428 1.073 179.0742 -63.3727 175.2321 57.6411 57.7329 -63.6622 178.7468 175.6711 54.276 -63.315 46.4204 166.6653 -73.2706 -74.5562 45.6887 165.7528 168.6497 -71.1055 48.9586 48.2668 -71.0921 170.4063 170.207 50.8482 -67.6534 -72.5633 168.0778 49.5762 -21.3474 160.8169 98.5701 -79.2656 -145.1482 37.0161 -179.9882 1.1943 -0.3547 -179.1721 3.8493 -178.4382 -175.7716 1.9409 178.982 -1.431 -2.2468 177.3402 176.0587 -2.6065 -1.7172 179.6176 0.4428 -178.7165 -179.1776 1.6631 -179.2664 -0.1026 -0.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379351292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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7.886961 8.254543 3.659490 6.475678 0.000000 6.634232 4.844361 6.572143 2.082775 6.401379 4.725152 4.612776 8.222880 7.946613 7.781307 6.483483 5.700430 5.889043 4.049205 2.732395 4.998516 2.655837 4.964598 3.972859 1.096832 2.113655 3.218716 7.932882 9.311515 8.569082 8.427802 8.020155 8.467640 6.223707 6.497052 2.274838 5.955028 1.768461 0.000000 8.127105 6.872260 6.410794 4.492376 6.731646 5.897910 6.213819 8.099918 8.554443 7.642902 7.506369 6.695954 6.225221 5.630587 4.635596 6.661816 4.872756 6.817216 6.022741 3.726104 2.264151 1.063141 7.433274 9.019514 9.142640 9.315561 7.321813 8.567215 6.958257 8.094197 3.987702 7.772261 4.221138 4.242021 0.000000 C15H13Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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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= 593 593 593 593 593 MxSgAt= 35 MxSgA2= 35. 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= 578 RedAO= T EigKep= 1.89D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.74D-07 NBFU= 575 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= 593 593 593 593 593 MxSgAt= 35 MxSgA2= 35. 1 -1.94360356e+00 1.70462551e+00 -6.41168362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007212130 0.013052217 -0.000963467 -0.014315777 0.003307630 0.000384573 -0.001971385 0.008218683 0.014589314 -0.010905893 -0.000566398 -0.000442457 0.004415177 -0.000003861 0.002592020 -0.007784823 0.004005287 0.002007421 -0.007082793 -0.007840602 -0.014711044 0.004643149 -0.001237578 0.002360963 0.004185332 -0.000725699 -0.002419138 0.004869568 0.001839418 0.004878629 -0.000360287 -0.002633246 -0.003983952 0.011010929 -0.005817381 -0.004362231 0.000897470 -0.001042563 -0.000764293 -0.003770110 -0.000956971 0.000630163 0.002820403 -0.005354354 -0.000678695 -0.004300418 -0.003072894 0.000412988 0.005242553 0.004609689 -0.000002485 -0.001914817 0.004661451 0.000620557 0.005396674 0.000839123 0.000394497 0.002646866 -0.011981831 -0.002365754 -0.000373977 -0.000994332 -0.001168163 0.001823515 -0.002091479 0.003993713 -0.000883941 -0.001354725 0.000386435 0.001489366 0.000430549 0.000582708 0.001165779 -0.001014673 -0.000602347 -0.000130659 0.001764953 -0.000410943 -0.001269487 0.000376051 0.001164713 -0.000105219 0.001761651 -0.000679433 -0.000465804 -0.001398381 0.000740603 -0.000657441 0.000327554 -0.001188889 -0.000449407 0.000531179 0.000100021 -0.000172797 0.000577620 -0.000047557 -0.001267232 0.000238555 0.000093232 0.000533017 0.001282756 -0.000837656 -0.000169661 0.000262602 -0.000304042 0.014711044 0.004338964 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1814.77188700830 -1814.77188815195 -0.000001143649 -1814.77188815708 -0.000000005126 -1814.77188816410 -0.000000007016 -1814.77188816465 -0.000000000559 -1814.77188816489 -0.000000000236 -1814.77188816488 0.000000000013 -1814.77188816483 0.000000000045 -1814.77188816 8 1.808968570383e+03 -8.317117553683e+03 2.670467110348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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) PT43931.500S 2023-03-16T12:59:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366648 0.320657 -0.349155 0.027581 -0.135043 0.315480 -0.032945 -0.410925 -0.303974 -0.095568 -0.407789 0.083926 0.338805 -0.569977 0.286618 0.184244 -2.442858 0.060500 0.929506 -0.357775 1.344421 -1.362860 0.162550 0.164890 0.157965 0.159919 0.185857 0.177633 0.176292 0.177509 0.154303 0.160705 0.191056 0.182223 0.159581 -0.00000 -101.55737 -101.55433 -19.17871 -19.09305 -14.39130 -14.37645 -14.34691 -10.30364 -10.27320 -10.26277 -10.25727 -10.24813 -10.24695 -10.24178 -10.23243 -10.20552 -10.20212 -10.19980 -10.19916 -10.19837 -10.19410 -10.18795 -9.47184 -9.46896 -7.23667 -7.23381 -7.22666 -7.22610 -7.22363 -7.22330 -1.09924 -1.09645 -1.02657 -0.96555 -0.91414 -0.88158 -0.85834 -0.84037 -0.82614 -0.80618 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0.21738 0.21867 0.22302 0.22540 0.22849 0.22879 0.23549 0.23795 0.24496 0.24834 0.24898 0.25361 0.25553 0.25830 0.26191 0.26431 0.26823 0.26864 0.27024 0.27588 0.27884 0.28452 0.29129 0.29484 0.29563 0.29770 0.29952 0.30575 0.30761 0.31131 0.31516 0.31740 0.32569 0.32740 0.33478 0.34228 0.34555 0.35538 0.35569 0.36198 0.36646 0.36990 0.37269 0.37746 0.38194 0.38291 0.39210 0.39715 0.40449 0.40765 0.41244 0.42685 0.43429 0.43841 0.44043 0.45344 0.45809 0.47342 0.47607 0.47759 0.48331 0.49525 0.50237 0.51073 0.52041 0.52283 0.53692 0.53826 0.54972 0.55381 0.55714 0.56865 0.57133 0.57496 0.58417 0.58559 0.58948 0.59424 0.60354 0.60573 0.61556 0.61930 0.62116 0.62525 0.63737 0.64329 0.64866 0.65248 0.66109 0.66436 0.67011 0.67462 0.67945 0.68471 0.68699 0.69600 0.70190 0.70602 0.71144 0.71291 0.71666 0.72049 0.72457 0.73017 0.73440 0.74950 0.75720 0.76104 0.77063 0.77221 0.79136 0.79607 0.80806 0.81104 0.82036 0.82593 0.83794 0.84601 0.85514 0.85766 0.86648 0.87448 0.88237 0.88303 0.88854 0.89904 0.91298 0.91563 0.92256 0.92550 0.93607 0.94787 0.95241 0.96286 0.97082 0.97225 0.98138 0.98349 0.99222 1.00617 1.01243 1.01987 1.02690 1.03516 1.04553 1.04933 1.05270 1.05878 1.07514 1.08503 1.10472 1.10941 1.11495 1.11967 1.13301 1.13689 1.14415 1.14769 1.18097 1.19404 1.20054 1.20609 1.21065 1.21509 1.23712 1.24036 1.24763 1.26100 1.27027 1.27721 1.28069 1.28936 1.29839 1.31502 1.32369 1.33051 1.34142 1.35923 1.36401 1.37346 1.38550 1.40625 1.42650 1.43620 1.44408 1.45543 1.46425 1.46772 1.47690 1.48309 1.51121 1.52147 1.53707 1.54938 1.55701 1.56259 1.56499 1.57340 1.57742 1.58761 1.58991 1.60392 1.60793 1.60901 1.62456 1.63204 1.64110 1.64957 1.65520 1.66056 1.67087 1.67256 1.68351 1.70546 1.72134 1.72725 1.73193 1.73748 1.74917 1.75523 1.75743 1.77876 1.78426 1.78759 1.79896 1.81980 1.82415 1.83564 1.85582 1.86709 1.87730 1.89189 1.90425 1.91713 1.93098 1.95177 1.95768 1.96492 1.98201 1.99311 2.00098 2.00521 2.02206 2.02487 2.04184 2.05687 2.06357 2.07514 2.09393 2.11605 2.12411 2.14750 2.15645 2.16595 2.18606 2.20054 2.20679 2.22874 2.23343 2.24250 2.26935 2.27514 2.28175 2.29340 2.30288 2.30727 2.31945 2.36343 2.38869 2.39533 2.41613 2.42452 2.42637 2.44319 2.46250 2.46693 2.47988 2.50453 2.50596 2.51815 2.53191 2.55447 2.56480 2.58084 2.59102 2.59399 2.60224 2.61054 2.61884 2.63324 2.63700 2.64611 2.65324 2.67163 2.67870 2.69085 2.69264 2.70902 2.71196 2.73136 2.74557 2.75158 2.75709 2.76146 2.77013 2.77675 2.78560 2.79435 2.80264 2.81997 2.84582 2.84885 2.86513 2.86565 2.89152 2.89747 2.90933 2.92856 2.93490 2.94080 2.95996 2.97023 2.99006 3.00074 3.00481 3.01553 3.04248 3.05011 3.06481 3.06826 3.08980 3.12964 3.14690 3.16462 3.18856 3.19686 3.22215 3.24990 3.27685 3.30081 3.32873 3.35917 3.38619 3.39334 3.40188 3.42902 3.49109 3.51294 3.53024 3.54783 3.58090 3.62136 3.64866 3.71440 3.75175 3.77103 3.79404 3.81542 3.83288 3.84704 3.85285 3.91696 3.93711 3.98730 3.99503 4.01715 4.04195 4.07405 4.11790 4.14110 4.16204 4.20640 4.22082 4.23924 4.30354 4.62619 4.77165 4.84096 4.97235 5.05378 5.09778 5.12148 5.28590 5.38623 5.50094 5.79120 5.83613 9.79909 9.83135 23.50830 23.55075 23.80804 23.86318 23.87019 23.88165 23.88975 23.89960 23.90829 23.93270 23.94264 23.99691 24.07046 24.13177 25.12283 25.85055 25.91189 26.15829 26.32234 26.63075 26.71422 35.49382 35.54700 35.67834 49.95691 50.07167 215.79272 215.83156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.383770 0.345067 -0.349318 0.010108 -0.133099 0.325464 -0.047852 -0.407605 -0.296849 -0.100057 -0.413276 0.083900 0.343449 -0.577719 0.253728 0.170575 -2.345981 0.002813 0.906437 -0.436896 1.315726 -1.252501 0.162688 0.165509 0.158635 0.160395 0.186327 0.178040 0.177446 0.178804 0.150719 0.164189 0.193682 0.183018 0.160666 -0.00000 -1.97362725e+00 1.68713110e+00 -6.82304459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0165 4.2883 -1.7342 6.8236 -120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466 13.5080 -1.1018 -12.4063 -2.1215 0.6282 3.8466 -183.6313 10.6377 -0.7860 17.2658 16.7286 -13.9470 2.7828 26.6750 4.1583 -11.7064 -7953.1239 -2816.2342 -769.4374 -36.3844 -59.3074 11.9502 44.7722 14.5407 53.8213 -1803.2468 -1521.9584 -543.7774 -69.8753 -14.3397 1.8149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1814.7718882 7.194E-9 7.334E-6 9.9899217,-0.7692547,-9.220667,-1.7499199,-0.494689,-2.8594193 C01 [X(C15H13Cl2N3O2)] 1.9466899 -1.7193152 -0.6793444 -0.000003236 -0.000006204 0.000000869 0.000006943 -0.000001745 0.000000150 0.000002456 0.000008367 0.000009439 0.000008458 0.000027371 -0.000002452 0.000012601 -0.000001347 -0.000007203 0.000000055 0.000013878 0.000006087 0.000004089 -0.000000263 -0.000012151 -0.000005522 0.000006970 -0.000004432 -0.000004408 -0.000003324 0.000001943 -0.000004344 -0.000000704 -0.000005701 0.000002912 0.000002798 -0.000002093 -0.000006599 -0.000004763 0.000015128 -0.000015182 -0.000009743 -0.000008048 0.000019056 -0.000012345 0.000001207 -0.000004633 0.000000416 0.000000534 0.000000872 0.000016638 0.000000388 -0.000018393 -0.000022690 0.000001298 0.000005334 0.000004364 0.000000698 -0.000015604 0.000001118 0.000002207 0.000012777 -0.000023754 0.000011933 -0.000003354 0.000007011 -0.000006595 0.000000591 -0.000001165 0.000000769 0.000002676 -0.000002768 0.000000869 0.000001033 -0.000001438 0.000001469 0.000002072 0.000002017 -0.000001590 0.000001962 0.000001798 -0.000001917 0.000001136 -0.000000319 0.000000769 -0.000000144 0.000002829 0.000003569 0.000000622 -0.000001231 -0.000000955 -0.000002089 -0.000001577 -0.000000477 0.000002293 0.000000107 -0.000001001 -0.000001083 -0.000001996 0.000000144 -0.000001244 0.000001440 -0.000001445 -0.000002979 0.000000418 -0.000003049 0.000000874 -0.000000166 -0.000000362 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1913,3.1102,-.1227;-4.8064,1.0605,-.1894;1.7533,1.067,1.8993;-3.4767,-1.5144,-.4006;3.1458,-.0648,.3876;1.0685,.1698,-.1755;1.6723,-.5686,-1.1919;5.447,-.8882,.4584;5.383,-.9056,-1.0765;4.4405,.1073,1.0398;4.003,-1.3934,-1.552;2.9121,-.6734,-.8238;1.949,.484,.8526;-.3219,.4115,-.1894;-1.1872,-.6812,-.2782;-.8453,1.7035,-.1249;-2.5677,-.5076,-.2965;-2.2261,1.8884,-.1088;-3.0778,.7985,-.1923;-3.0177,-2.856,-.5902;-2.4451,-3.4549,.6143;-1.9817,-3.9503,1.6054;5.2347,-1.8925,.8426;6.4475,-.6163,.8032;6.161,-1.555,-1.4842;5.5731,.1029,-1.4616;4.2992,-.0248,2.1138;4.7792,1.1363,.8767;3.9065,-2.4666,-1.349;3.8679,-1.2588,-2.6267;-.7443,-1.6656,-.3123;-2.6366,2.8869,-.0527;-3.9108,-3.4068,-.8898;-2.3017,-2.8994,-1.42;-1.5737,-4.3812,2.4875; Gaussian 16 GINC-ESTREMERA APULGAR Optimization azafenidin CONF4 gas EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1913,3.1102,-.1227;-4.8064,1.0605,-.1894;1.7533,1.067,1.8993;-3.4767,-1.5144,-.4006;3.1458,-.0648,.3876;1.0685,.1698,-.1755;1.6723,-.5686,-1.1919;5.447,-.8882,.4584;5.383,-.9056,-1.0765;4.4405,.1073,1.0398;4.003,-1.3934,-1.552;2.9121,-.6734,-.8238;1.949,.484,.8526;-.3219,.4115,-.1894;-1.1872,-.6812,-.2782;-.8453,1.7035,-.1249;-2.5677,-.5076,-.2965;-2.2261,1.8884,-.1088;-3.0778,.7985,-.1923;-3.0177,-2.856,-.5902;-2.4451,-3.4549,.6143;-1.9817,-3.9503,1.6054;5.2347,-1.8925,.8426;6.4475,-.6163,.8032;6.161,-1.555,-1.4842;5.5731,.1029,-1.4616;4.2992,-.0248,2.1138;4.7792,1.1363,.8767;3.9065,-2.4666,-1.349;3.8679,-1.2588,-2.6267;-.7443,-1.6656,-.3123;-2.6366,2.8869,-.0527;-3.9108,-3.4068,-.8898;-2.3017,-2.8994,-1.42;-1.5737,-4.3812,2.4875; Optimization azafenidin CONF4 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 28 29 30 31 32 33 34 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7473 1.7483 1.214 1.3604 1.4306 1.4599 1.3756 1.3963 1.3939 1.3896 1.4113 1.2975 1.5363 1.5304 1.096 1.0926 1.539 1.0924 1.0961 1.0913 1.0955 1.4963 1.0965 1.0915 1.3967 1.3955 1.3915 1.08 1.3932 1.406 1.3857 1.0811 1.462 1.0912 1.0968 1.201 1.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.3248 126.6023 124.399 108.7561 112.6281 120.6868 126.3563 104.4664 111.0704 109.3808 110.8672 109.6002 108.6899 107.1441 110.4652 110.4851 109.4778 109.5624 109.7865 106.9984 109.6802 108.0928 108.5679 112.3532 110.5582 107.4736 110.5386 109.3862 112.0991 108.4591 109.2433 106.9886 112.1136 121.1725 126.6836 127.8858 130.1124 101.9962 118.4881 121.8422 119.6687 121.1883 117.4545 121.3463 121.5293 118.7586 119.6735 124.8602 116.7913 118.3473 120.2729 119.9663 119.7474 119.8659 119.3239 120.8049 113.6189 104.3084 110.2926 109.8779 110.5757 107.8489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 20 21 20 21 21 22 21 22 22 35 22 35 1 3 1 3 -1 -1 -2 -2 180.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.728 179.749 179.5836 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 17 -4.1356 176.2716 74.178 -166.1843 -50.6176 -19.7579 -142.5621 101.1438 166.5485 43.7442 -72.5499 -174.371 7.5024 0.1363 -177.9903 -7.4079 173.387 177.9357 -1.2694 -1.9713 -175.7923 -177.184 1.9957 -3.7839 175.3958 54.7818 -124.8434 -118.132 62.2428 1.073 179.0742 -63.3727 175.2321 57.6411 57.7329 -63.6622 178.7468 175.6711 54.276 -63.315 46.4204 166.6653 -73.2706 -74.5562 45.6887 165.7528 168.6497 -71.1055 48.9586 48.2668 -71.0921 170.4063 170.207 50.8482 -67.6534 -72.5633 168.0778 49.5762 -21.3474 160.8169 98.5701 -79.2656 -145.1482 37.0161 -179.9882 1.1943 -0.3547 -179.1721 3.8493 -178.4382 -175.7716 1.9409 178.982 -1.431 -2.2468 177.3402 176.0587 -2.6065 -1.7172 179.6176 0.4428 -178.7165 -179.1776 1.6631 -179.2664 -0.1026 -0.5983 178.5656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00205 0.00307 0.00319 0.00375 0.00524 0.00762 0.00930 0.01554 0.01725 0.01801 0.01950 0.01981 0.02192 0.02354 0.02501 0.02633 0.02718 0.02762 0.02996 0.03237 0.03733 0.03953 0.03967 0.04055 0.04154 0.04245 0.04425 0.04755 0.04980 0.05790 0.06143 0.06903 0.07303 0.07743 0.07910 0.08215 0.08238 0.08654 0.09047 0.10261 0.10673 0.11641 0.11718 0.11904 0.13269 0.16009 0.16280 0.16486 0.16777 0.18159 0.18365 0.18495 0.19875 0.20049 0.20758 0.20993 0.21139 0.22393 0.22666 0.24358 0.25115 0.25447 0.25642 0.26084 0.26210 0.26372 0.28181 0.29434 0.30318 0.31269 0.31603 0.32408 0.32476 0.32551 0.32744 0.32923 0.33533 0.33630 0.33763 0.33997 0.34183 0.34851 0.35733 0.36406 0.36583 0.37852 0.38281 0.39576 0.41105 0.41349 0.43357 0.45768 0.46191 0.48175 0.51026 0.55159 0.58863 0.80971 1.09422 Angle between quadratic step and forces= 74.83 degrees. 1 2 0.00039217 0.00000012 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.30198 3.30389 2.29418 2.57081 2.70339 2.75880 2.59953 2.63870 2.63411 2.62603 2.66705 2.45201 2.90321 2.89210 2.07113 2.06480 2.90826 2.06427 2.07133 2.06224 2.07017 2.82753 2.07206 2.06256 2.63935 2.63703 2.62955 2.04085 2.63279 2.65702 2.61859 2.04294 2.76274 2.06207 2.07271 2.26962 2.00905 2.08261 2.20963 2.17117 1.89815 1.96573 2.10638 2.20533 1.82328 1.93854 1.90906 1.93500 1.91289 1.89700 1.87002 1.92798 1.92833 1.91075 1.91223 1.91614 1.86747 1.91428 1.88658 1.89487 1.96093 1.92960 1.87577 1.92926 1.90915 1.95650 1.89297 1.90666 1.86730 1.95675 2.11486 2.21105 2.23203 2.27089 1.78017 2.06801 2.12655 2.08861 2.11514 2.04997 2.11789 2.12109 2.07273 2.08870 2.17922 2.03839 2.06555 2.09916 2.09381 2.08999 2.09206 2.08259 2.10844 1.98302 1.82053 1.92497 1.91773 1.92991 1.88232 3.14680 3.13685 3.13721 3.13432 -0.07218 3.07652 1.29465 -2.90046 -0.88344 -0.34484 -2.48818 1.76529 2.90682 0.76348 -1.26623 -3.04335 0.13094 0.00238 -3.10652 -0.12929 3.02617 3.10556 -0.02215 -0.03441 -3.06815 -3.09244 0.03483 -0.06604 3.06123 0.95612 -2.17893 -2.06179 1.08634 0.01873 3.12544 -1.10606 3.05838 1.00603 1.00763 -1.11112 3.11972 3.06604 0.94730 -1.10505 0.81019 2.90886 -1.27881 -1.30125 0.79742 2.89293 2.94349 -1.24102 0.85449 0.84241 -1.24079 2.97415 2.97067 0.88747 -1.18077 -1.26647 2.93351 0.86527 -0.37258 2.80678 1.72037 -1.38345 -2.53331 0.64605 -3.14139 0.02085 -0.00619 -3.12714 0.06718 -3.11433 -3.06779 0.03388 3.12382 -0.02498 -0.03921 3.09517 3.07280 -0.04549 -0.02997 3.13492 0.00773 -3.11919 -3.12724 0.02903 -3.12879 -0.00179 -0.01044 3.11656 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.94726 -1.10507 0.80995 2.90864 -1.27908 -1.30149 0.79719 2.89266 2.94330 -1.24120 0.85427 0.84260 -1.24061 2.97432 2.97085 0.88764 -1.18062 -1.26630 2.93368 0.86542 -0.37277 2.80637 1.72016 -1.38388 -2.53352 0.64562 -3.14141 0.02077 -0.00623 -3.12723 0.06718 -3.11434 -3.06778 0.03388 3.12380 -0.02494 -0.03919 3.09526 3.07282 -0.04549 -0.02995 3.13493 0.00776 -3.11915 -3.12727 0.02901 -3.12879 -0.00181 -0.01043 3.11655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002284 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.323747e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2022.9477890795 35 35 35 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 -0.0378042925 0.000000 5.402073 0.000000 3.271508 6.884156 0.000000 5.909172 2.905587 6.269454 0.000000 4.366975 8.052109 2.346407 6.824986 0.000000 3.068882 5.942002 2.361957 4.852444 2.165052 0.000000 4.107360 6.755189 3.498230 5.294674 2.218058 1.393912 0.000000 6.629294 10.456979 4.420717 8.986800 2.445074 4.548916 4.132048 0.000000 6.632527 10.415180 5.091317 8.906322 2.802743 4.536894 3.727746 1.536312 0.000000 5.331454 9.376782 2.980082 8.208974 1.459893 3.584895 3.619450 1.530434 2.528454 0.000000 6.070812 9.245744 4.798622 7.568837 2.502384 3.598604 2.498419 2.526274 1.538982 3.026761 0.000000 4.712759 7.936247 3.433246 6.457856 1.375613 2.128443 1.297547 2.848797 2.494604 2.533468 1.496266 0.000000 3.307212 6.859551 1.214028 5.916320 1.396338 1.389633 2.316161 3.778110 4.176661 2.526729 3.677729 2.253289 0.000000 2.747839 4.531148 3.016422 3.702230 3.547548 1.411340 2.437798 5.948905 5.921841 4.927908 4.880558 3.469681 2.499646 0.000000 4.037242 4.017418 4.055169 2.439466 4.427003 2.413097 3.004100 6.678181 6.622355 5.833544 5.391522 4.135503 3.531641 1.396685 0.000000 1.747330 4.013476 3.354854 4.165998 4.395288 2.453014 3.555202 6.830083 6.819427 5.643034 5.927361 4.500695 3.201696 1.395454 2.414016 0.000000 4.553117 2.735305 5.096273 1.360411 5.771352 3.700755 4.334006 8.059175 7.998816 7.160942 6.748022 5.507661 4.764949 2.428966 1.391499 2.808100 0.000000 2.708630 2.711059 4.532372 3.637030 5.737474 3.716442 4.733644 8.179677 8.163383 6.995331 7.187106 5.785750 4.508660 2.411072 2.776814 1.393210 2.427479 0.000000 4.004434 1.748341 5.271242 2.356268 6.309885 4.193681 5.042983 8.714356 8.675863 7.649855 7.535977 6.200334 5.143875 2.782875 2.402323 2.409910 1.406036 1.385698 0.000000 6.790536 4.324187 6.659552 1.430573 6.836321 5.101405 5.252669 8.753418 8.637849 8.189190 7.235669 6.323060 6.156739 4.254929 2.859640 5.071986 2.409060 4.833963 3.676570 0.000000 7.112940 5.158489 6.302784 2.420707 6.542324 5.109563 5.342876 8.300410 8.404577 7.764137 7.107819 6.205211 5.905924 4.483631 3.173646 5.451158 3.087236 5.396410 4.375188 1.461979 0.000000 7.586761 6.025589 6.261797 3.491818 6.547651 5.426895 5.710817 8.116513 8.408480 7.617705 7.233598 6.370966 5.973339 5.000196 3.855676 6.020917 3.976533 6.090023 5.194646 2.662995 1.201031 0.000000 7.168969 10.516993 4.689896 8.807766 2.812574 4.758858 4.310722 1.095997 2.163095 2.160738 2.738705 3.107613 4.055006 6.103214 6.630527 7.129720 8.005784 8.417986 8.798234 8.431050 7.840390 7.542731 0.000000 7.340627 11.421337 5.105985 10.037242 3.373151 5.523583 5.175450 1.092647 2.179452 2.146584 3.482307 3.892208 4.631371 6.918616 7.711216 7.708956 9.082716 9.073949 9.681114 9.825871 9.336566 9.100064 1.760994 0.000000 7.697763 11.349028 6.144204 9.698530 3.849089 5.533656 4.605054 2.174428 1.092363 3.477679 2.165068 3.430529 5.230567 6.897261 7.497609 7.845612 8.871200 9.170142 9.620956 9.313427 9.059678 9.032562 2.527090 2.489065 0.000000 6.308772 10.500885 5.178451 9.254204 3.056019 4.685067 3.967293 2.164413 1.096099 2.745903 2.170707 2.844299 4.316772 6.038626 6.907740 6.748642 8.246385 8.114485 8.771102 9.127731 9.014324 9.105503 3.066845 2.532059 1.759193 0.000000 5.630678 9.454790 2.778404 8.306953 2.076474 3.964370 4.257231 2.191690 3.482618 1.091291 3.924198 3.312711 2.715266 5.181660 6.021045 5.870612 7.293608 7.153938 7.772713 8.298411 7.713557 7.424129 2.445270 2.585183 4.330580 3.797764 0.000000 5.093494 9.644942 3.194759 8.764563 2.085643 3.976244 4.103486 2.172512 2.889474 1.095489 3.591757 3.106866 2.904439 5.261479 6.343114 5.741023 7.619433 7.114091 7.936527 8.881517 8.563754 8.492024 3.063037 2.420872 3.837555 2.676985 1.763221 0.000000 6.812257 9.470933 5.260584 7.504532 3.059806 4.047440 2.935711 2.851450 2.165875 3.551953 1.096488 2.116611 4.169444 5.244771 5.502712 6.439507 6.845484 7.623104 7.796051 6.976511 6.721141 6.752862 2.626156 3.809448 2.435558 3.064662 4.255271 4.323888 0.000000 6.234997 9.303850 5.510484 7.678796 3.321537 3.985670 2.712046 3.485510 2.196274 3.954429 1.091460 2.122871 4.338722 5.126862 5.603818 6.103091 6.885551 7.306170 7.642009 7.355902 7.428351 7.705397 3.782336 4.339532 2.579054 2.473698 4.917447 4.340613 1.758670 0.000000 4.870251 4.893578 4.312317 2.738056 4.264387 2.583325 2.795914 6.287286 6.221358 5.643880 4.914059 3.823008 3.637525 2.123186 1.079969 3.375836 2.160120 3.855867 3.395782 2.581218 2.636846 3.229386 6.093683 7.353037 7.004875 6.660129 5.832193 6.306575 4.831756 5.176268 0.000000 2.837547 2.839440 5.137434 4.494228 6.507140 4.596212 5.639608 8.936283 8.930021 7.681461 8.040736 6.637663 5.255604 3.391717 3.857849 2.148116 3.403943 1.081080 2.139040 5.780546 6.379634 7.065792 9.252058 9.773760 9.958788 8.782635 7.827915 7.676062 8.552883 8.131413 4.936936 0.000000 7.738611 4.609658 7.737915 2.002213 7.911728 6.172127 6.270353 9.784073 9.626265 9.263694 8.192696 7.350343 7.246465 5.286749 3.901326 6.008115 3.249754 5.611290 4.343350 1.091201 2.100706 3.200468 9.430438 10.860328 10.257791 10.128551 9.373498 9.963694 7.886961 8.254543 3.659490 6.475678 0.000000 6.634232 4.844361 6.572143 2.082775 6.401379 4.725152 4.612776 8.222880 7.946613 7.781307 6.483483 5.700430 5.889043 4.049205 2.732395 4.998516 2.655837 4.964598 3.972859 1.096832 2.113655 3.218716 7.932882 9.311515 8.569082 8.427802 8.020155 8.467640 6.223707 6.497052 2.274838 5.955028 1.768461 0.000000 8.127105 6.872260 6.410794 4.492376 6.731646 5.897910 6.213819 8.099918 8.554443 7.642902 7.506369 6.695954 6.225221 5.630587 4.635596 6.661816 4.872756 6.817216 6.022741 3.726104 2.264151 1.063141 7.433274 9.019514 9.142640 9.315561 7.321813 8.567215 6.958257 8.094197 3.987702 7.772261 4.221138 4.242021 0.000000 C15H13Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.043,-3.1773,-.0825;4.9209,-1.047,-.1461;-1.6397,-1.1582,1.9366;3.55,1.5058,-.3603;-3.049,-.0501,.4229;-.9676,-.2515,-.1382;-1.5824,.4764,-1.1557;-5.3632,.736,.491;-5.2981,.7533,-1.0438;-4.3413,-.2427,1.0741;-3.9258,1.2631,-1.5185;-2.824,.5613,-.7887;-1.8439,-.5792,.8893;.4266,-.4707,-.1506;1.2742,.6358,-.2394;.9707,-1.754,-.0848;2.6573,.4846,-.2563;2.3543,-1.9165,-.0673;3.1883,-.813,-.1508;3.0695,2.8397,-.5513;2.4862,3.4301,.6523;2.014,3.9186,1.6426;-5.1675,1.7438,.8748;-6.3595,.4482,.8351;-6.0861,1.3898,-1.4527;-5.4715,-.2583,-1.4284;-4.2031,-.1076,2.1481;-4.6631,-1.2772,.9114;-3.8468,2.3378,-1.316;-3.7875,1.1299,-2.5929;.8154,1.6129,-.2746;2.7809,-2.9082,-.0101;3.9538,3.4047,-.8505;2.3537,2.8709,-1.3818;1.5982,4.3435,2.5241; 0.3859307 0.1441455 0.1160862 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= 578 RedAO= T EigKep= 1.89D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.74D-07 NBFU= 575 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= 593 593 593 593 593 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.77188816487 -1814.77188816 1 1.808968571329e+03 -8.317117552572e+03 2.670467108291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.08% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.82D+02 7.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 6.83D+01 1.57D+00. 105 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 7.70D-01 8.21D-02. 105 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 4.18D-03 8.87D-03. 105 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 1.46D-05 3.87D-04. 102 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 2.73D-08 1.52D-05. 52 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 4.86D-11 4.82D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 7.33D-14 2.02D-08. 1 vectors produced by pass 8 Test12= 4.25D-14 1.00D-09 XBig12= 1.02D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 683 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.021 -5.420 223.006 -7.237 -3.921 168.455 392.878 -3.032 334.884 -21.201 -12.020 278.698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29336.300S 2023-03-16T14:01:08.000 -101.55737 -101.55433 -19.17871 -19.09305 -14.39130 -14.37645 -14.34691 -10.30364 -10.27320 -10.26277 -10.25727 -10.24813 -10.24695 -10.24178 -10.23243 -10.20552 -10.20212 -10.19980 -10.19916 -10.19837 -10.19410 -10.18795 -9.47184 -9.46896 -7.23667 -7.23381 -7.22666 -7.22610 -7.22363 -7.22330 -1.09924 -1.09645 -1.02657 -0.96555 -0.91414 -0.88158 -0.85834 -0.84037 -0.82614 -0.80618 -0.77137 -0.76277 -0.75336 -0.72093 -0.69003 -0.65462 -0.64519 -0.63756 -0.60631 -0.58633 -0.57179 -0.55156 -0.53767 -0.52219 -0.51384 -0.51227 -0.49865 -0.49283 -0.48480 -0.47305 -0.46826 -0.46038 -0.45269 -0.43775 -0.43589 -0.43040 -0.41797 -0.41536 -0.40038 -0.38434 -0.37530 -0.37269 -0.37093 -0.36701 -0.35610 -0.35283 -0.33740 -0.32363 -0.32182 -0.31492 -0.30604 -0.30481 -0.29754 -0.27566 -0.26820 -0.24070 -0.22654 -0.04108 -0.02435 -0.01690 -0.01150 -0.00406 0.00078 0.00458 0.00834 0.01029 0.01211 0.01906 0.02074 0.02306 0.02877 0.03876 0.04124 0.04332 0.04619 0.04898 0.05376 0.05806 0.06131 0.06654 0.06831 0.07094 0.07553 0.08179 0.08502 0.08862 0.09068 0.09235 0.09538 0.09731 0.10158 0.10417 0.10873 0.11174 0.11586 0.11960 0.12001 0.12717 0.13207 0.13444 0.13706 0.13845 0.14380 0.14479 0.14761 0.14997 0.15156 0.15503 0.15949 0.16519 0.16555 0.16862 0.17058 0.17304 0.17826 0.18277 0.18595 0.18887 0.19098 0.19472 0.19610 0.19952 0.20219 0.20563 0.20676 0.21137 0.21218 0.21491 0.21738 0.21867 0.22302 0.22540 0.22849 0.22879 0.23549 0.23795 0.24496 0.24834 0.24898 0.25361 0.25553 0.25830 0.26191 0.26431 0.26823 0.26864 0.27024 0.27588 0.27884 0.28452 0.29129 0.29484 0.29563 0.29770 0.29952 0.30575 0.30761 0.31131 0.31516 0.31740 0.32569 0.32740 0.33478 0.34228 0.34555 0.35538 0.35569 0.36198 0.36646 0.36990 0.37269 0.37746 0.38194 0.38291 0.39210 0.39715 0.40449 0.40765 0.41244 0.42685 0.43429 0.43841 0.44043 0.45344 0.45809 0.47342 0.47607 0.47759 0.48331 0.49525 0.50237 0.51073 0.52041 0.52283 0.53692 0.53826 0.54972 0.55381 0.55714 0.56865 0.57133 0.57496 0.58417 0.58559 0.58948 0.59424 0.60354 0.60573 0.61556 0.61930 0.62116 0.62525 0.63737 0.64329 0.64866 0.65248 0.66109 0.66436 0.67011 0.67462 0.67945 0.68471 0.68699 0.69600 0.70190 0.70602 0.71144 0.71291 0.71666 0.72049 0.72457 0.73017 0.73440 0.74950 0.75720 0.76104 0.77063 0.77221 0.79136 0.79607 0.80806 0.81104 0.82036 0.82593 0.83794 0.84601 0.85514 0.85766 0.86648 0.87448 0.88237 0.88303 0.88854 0.89904 0.91298 0.91563 0.92256 0.92550 0.93607 0.94787 0.95241 0.96286 0.97082 0.97225 0.98138 0.98349 0.99222 1.00617 1.01243 1.01987 1.02690 1.03516 1.04553 1.04933 1.05270 1.05878 1.07514 1.08503 1.10472 1.10941 1.11495 1.11967 1.13301 1.13689 1.14415 1.14769 1.18097 1.19404 1.20054 1.20609 1.21065 1.21509 1.23712 1.24036 1.24763 1.26100 1.27027 1.27721 1.28069 1.28936 1.29839 1.31502 1.32369 1.33051 1.34142 1.35923 1.36401 1.37346 1.38550 1.40625 1.42650 1.43620 1.44408 1.45543 1.46425 1.46772 1.47690 1.48309 1.51121 1.52147 1.53707 1.54938 1.55701 1.56259 1.56499 1.57340 1.57742 1.58761 1.58991 1.60392 1.60793 1.60901 1.62456 1.63204 1.64110 1.64957 1.65520 1.66056 1.67087 1.67256 1.68351 1.70546 1.72134 1.72725 1.73193 1.73748 1.74917 1.75523 1.75743 1.77876 1.78426 1.78759 1.79896 1.81980 1.82415 1.83564 1.85582 1.86709 1.87730 1.89189 1.90425 1.91713 1.93098 1.95177 1.95768 1.96492 1.98201 1.99311 2.00098 2.00521 2.02206 2.02487 2.04184 2.05687 2.06357 2.07514 2.09393 2.11605 2.12411 2.14750 2.15645 2.16595 2.18606 2.20054 2.20679 2.22874 2.23343 2.24250 2.26935 2.27514 2.28175 2.29340 2.30288 2.30727 2.31945 2.36343 2.38869 2.39533 2.41613 2.42452 2.42637 2.44319 2.46250 2.46693 2.47988 2.50453 2.50596 2.51815 2.53191 2.55447 2.56480 2.58084 2.59102 2.59399 2.60224 2.61054 2.61884 2.63324 2.63700 2.64611 2.65324 2.67163 2.67870 2.69085 2.69264 2.70902 2.71196 2.73136 2.74557 2.75158 2.75709 2.76146 2.77013 2.77675 2.78560 2.79435 2.80264 2.81997 2.84582 2.84885 2.86513 2.86565 2.89152 2.89747 2.90933 2.92856 2.93490 2.94080 2.95996 2.97023 2.99006 3.00074 3.00481 3.01553 3.04248 3.05011 3.06481 3.06826 3.08980 3.12964 3.14690 3.16462 3.18856 3.19686 3.22215 3.24989 3.27685 3.30081 3.32873 3.35917 3.38619 3.39334 3.40188 3.42902 3.49109 3.51294 3.53024 3.54783 3.58090 3.62136 3.64866 3.71440 3.75175 3.77103 3.79404 3.81542 3.83288 3.84704 3.85285 3.91696 3.93711 3.98730 3.99503 4.01715 4.04195 4.07405 4.11790 4.14110 4.16204 4.20640 4.22082 4.23924 4.30354 4.62619 4.77165 4.84096 4.97235 5.05378 5.09778 5.12148 5.28590 5.38623 5.50094 5.79120 5.83613 9.79909 9.83135 23.50830 23.55075 23.80804 23.86318 23.87019 23.88165 23.88975 23.89960 23.90829 23.93270 23.94264 23.99691 24.07046 24.13177 25.12283 25.85055 25.91189 26.15829 26.32234 26.63075 26.71422 35.49382 35.54700 35.67834 49.95691 50.07167 215.79272 215.83156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.383770 0.345067 -0.349318 0.010108 -0.133099 0.325464 -0.047852 -0.407605 -0.296849 -0.100057 -0.413276 0.083900 0.343449 -0.577719 0.253728 0.170575 -2.345982 0.002813 0.906437 -0.436896 1.315725 -1.252501 0.162688 0.165509 0.158635 0.160395 0.186327 0.178040 0.177446 0.178804 0.150719 0.164189 0.193682 0.183018 0.160666 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.383770 0.345067 -0.349318 0.010108 -0.133099 0.325464 -0.047852 -0.079409 0.022181 0.264310 -0.057027 0.083900 0.343449 -0.577719 0.404447 0.170575 -2.345982 0.167002 0.906437 -0.060196 1.315725 -1.091835 0.00000 -1.97362828e+00 1.68713161e+00 -6.82304889e-01 2.95020882e+02 -5.42014558e+00 2.23005825e+02 -7.23700191e+00 -3.92133855e+00 1.68455135e+02 -1.0867 -0.0017 -0.0015 0.0017 1.5465 2.6569 18.6684 29.1564 37.4233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6668 29.1547 37.4233 49.7033 60.8942 94.3435 107.1728 131.4959 165.8567 166.0787 183.5209 196.3258 225.4350 234.5032 234.8702 266.3210 282.3159 312.0670 321.8521 351.5795 362.1985 387.2218 439.2507 446.6721 462.1372 483.5385 506.8435 548.7976 597.5528 632.5888 645.8025 659.0091 677.8917 679.8979 693.9589 712.0713 722.6616 732.6605 748.2225 776.6990 803.4290 836.3893 861.7690 867.7363 892.0687 923.9099 939.6434 945.1495 971.7528 978.9469 1034.5579 1046.1018 1075.1180 1086.6227 1108.7703 1114.8392 1158.3916 1161.4557 1195.1984 1208.8877 1250.8179 1276.0114 1284.7191 1285.0884 1288.9286 1311.2314 1323.0618 1350.9146 1361.1164 1364.7647 1382.4717 1386.8777 1391.0606 1449.3148 1469.9030 1485.2498 1490.2770 1494.7353 1503.2983 1517.1040 1530.8336 1598.4899 1627.5916 1632.2620 1791.0867 2221.5170 3015.4148 3015.9734 3019.7704 3025.6829 3030.5529 3079.7939 3080.9902 3092.4676 3092.9773 3094.4267 3214.4149 3223.2696 3472.3245 5.8556 5.7557 6.2231 7.7149 4.6415 4.4277 5.4906 4.0866 7.4911 5.6904 15.1949 4.6445 5.0434 6.9371 4.7809 5.8264 6.7932 7.7711 2.0477 2.9629 3.8643 11.1808 6.4249 5.7908 3.3858 2.4973 6.5339 6.4051 4.8588 4.7913 6.4147 5.7534 1.2545 6.0734 4.9569 3.1462 1.3047 5.5467 8.9715 5.8725 6.4032 1.5885 1.6851 2.4376 1.3893 4.8573 1.6995 2.8305 2.1090 3.5595 2.0055 5.5306 2.2841 3.6911 6.5609 1.7350 4.8140 2.5952 1.3361 1.5077 2.5661 1.6685 1.2737 1.4025 1.5577 1.7308 2.9021 2.6082 2.7741 1.4505 1.4306 1.6660 1.4169 4.6260 1.7062 1.3323 1.1280 1.0844 1.1693 3.2380 1.2600 10.4879 6.3911 10.8427 12.6686 5.8599 1.0689 1.0723 1.0704 1.0666 1.0618 1.0971 1.0965 1.0940 1.0939 1.0984 1.0923 1.0908 1.1644 0.0012 0.0029 0.0051 0.0112 0.0101 0.0232 0.0372 0.0416 0.1214 0.0925 0.3015 0.1055 0.1510 0.2248 0.1554 0.2435 0.3190 0.4459 0.1250 0.2158 0.2987 0.9877 0.7304 0.6807 0.4260 0.3440 0.9889 1.1366 1.0222 1.1297 1.5762 1.4722 0.3397 1.6541 1.4065 0.9399 0.4014 1.7543 2.9592 2.0873 2.4352 0.6547 0.7373 1.0814 0.6514 2.4429 0.8841 1.4898 1.1734 2.0098 1.2647 3.5659 1.5555 2.5678 4.7522 1.2705 3.8060 2.0626 1.1245 1.2982 2.3654 1.6006 1.2386 1.3647 1.5247 1.7533 2.9931 2.8045 3.0281 1.5918 1.6109 1.8880 1.6154 5.7250 2.1720 1.7316 1.4760 1.4274 1.5569 4.3910 1.7397 15.7891 9.9751 17.0203 23.9448 17.0389 5.7263 5.7468 5.7512 5.7531 5.7457 6.1311 6.1328 6.1641 6.1654 6.1971 6.6498 6.6773 8.2714 0.8181 0.6781 0.2139 0.6498 0.3878 0.1294 0.4287 2.6831 1.0919 1.0433 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/C #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 azafenidin CONF4 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 28 29 30 31 32 33 34 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter 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1.081080 2.139040 5.780546 6.379634 7.065792 9.252058 9.773760 9.958788 8.782635 7.827915 7.676062 8.552883 8.131413 4.936936 0.000000 7.738611 4.609658 7.737915 2.002213 7.911728 6.172127 6.270353 9.784073 9.626265 9.263694 8.192696 7.350343 7.246465 5.286749 3.901326 6.008115 3.249754 5.611290 4.343350 1.091201 2.100706 3.200468 9.430438 10.860328 10.257791 10.128551 9.373498 9.963694 7.886961 8.254543 3.659490 6.475678 0.000000 6.634232 4.844361 6.572143 2.082775 6.401379 4.725152 4.612776 8.222880 7.946613 7.781307 6.483483 5.700430 5.889043 4.049205 2.732395 4.998516 2.655837 4.964598 3.972859 1.096832 2.113655 3.218716 7.932882 9.311515 8.569082 8.427802 8.020155 8.467640 6.223707 6.497052 2.274838 5.955028 1.768461 0.000000 8.127105 6.872260 6.410794 4.492376 6.731646 5.897910 6.213819 8.099918 8.554443 7.642902 7.506369 6.695954 6.225221 5.630587 4.635596 6.661816 4.872756 6.817216 6.022741 3.726104 2.264151 1.063141 7.433274 9.019514 9.142640 9.315561 7.321813 8.567215 6.958257 8.094197 3.987702 7.772261 4.221138 4.242021 0.000000 C15H13Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.043,-3.1773,-.0825;4.9209,-1.047,-.1461;-1.6397,-1.1582,1.9366;3.55,1.5058,-.3603;-3.049,-.0501,.4229;-.9676,-.2515,-.1382;-1.5824,.4764,-1.1557;-5.3632,.736,.491;-5.2981,.7533,-1.0438;-4.3413,-.2427,1.0741;-3.9258,1.2631,-1.5185;-2.824,.5613,-.7887;-1.8439,-.5792,.8893;.4266,-.4707,-.1506;1.2742,.6358,-.2394;.9707,-1.754,-.0848;2.6573,.4846,-.2563;2.3543,-1.9165,-.0673;3.1883,-.813,-.1508;3.0695,2.8397,-.5513;2.4862,3.4301,.6523;2.014,3.9186,1.6426;-5.1675,1.7438,.8748;-6.3595,.4482,.8351;-6.0861,1.3898,-1.4527;-5.4715,-.2583,-1.4284;-4.2031,-.1076,2.1481;-4.6631,-1.2772,.9114;-3.8468,2.3378,-1.316;-3.7875,1.1299,-2.5929;.8154,1.6129,-.2746;2.7809,-2.9082,-.0101;3.9538,3.4047,-.8505;2.3537,2.8709,-1.3818;1.5982,4.3435,2.5241; 0.3859307 0.1441455 0.1160862 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= 578 RedAO= T EigKep= 1.89D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.74D-07 NBFU= 575 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= 593 593 593 593 593 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.77188816480 -1814.77188816480 0.000000000004 -1814.77188816 2 1.808968570630e+03 -8.317117551161e+03 2.670467107579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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. PT345.300S 2023-03-16T14:01:51.000 -101.55737 -101.55433 -19.17871 -19.09305 -14.39130 -14.37645 -14.34691 -10.30364 -10.27320 -10.26277 -10.25727 -10.24813 -10.24695 -10.24178 -10.23243 -10.20552 -10.20212 -10.19980 -10.19916 -10.19837 -10.19410 -10.18795 -9.47184 -9.46896 -7.23667 -7.23381 -7.22666 -7.22610 -7.22363 -7.22330 -1.09924 -1.09645 -1.02657 -0.96555 -0.91414 -0.88158 -0.85834 -0.84037 -0.82614 -0.80618 -0.77137 -0.76277 -0.75336 -0.72093 -0.69003 -0.65462 -0.64519 -0.63756 -0.60631 -0.58633 -0.57179 -0.55156 -0.53767 -0.52219 -0.51384 -0.51227 -0.49865 -0.49283 -0.48480 -0.47305 -0.46826 -0.46038 -0.45269 -0.43775 -0.43589 -0.43040 -0.41797 -0.41536 -0.40038 -0.38434 -0.37530 -0.37269 -0.37093 -0.36701 -0.35610 -0.35283 -0.33740 -0.32363 -0.32182 -0.31492 -0.30604 -0.30481 -0.29754 -0.27566 -0.26820 -0.24070 -0.22654 -0.04108 -0.02435 -0.01690 -0.01150 -0.00406 0.00078 0.00458 0.00834 0.01029 0.01211 0.01906 0.02074 0.02306 0.02877 0.03876 0.04124 0.04332 0.04619 0.04898 0.05376 0.05806 0.06131 0.06654 0.06831 0.07094 0.07553 0.08179 0.08502 0.08862 0.09068 0.09235 0.09538 0.09731 0.10158 0.10417 0.10873 0.11174 0.11586 0.11960 0.12001 0.12717 0.13207 0.13444 0.13706 0.13845 0.14380 0.14479 0.14761 0.14997 0.15156 0.15503 0.15949 0.16519 0.16555 0.16862 0.17058 0.17304 0.17826 0.18277 0.18595 0.18887 0.19098 0.19472 0.19610 0.19952 0.20219 0.20563 0.20676 0.21137 0.21218 0.21491 0.21738 0.21867 0.22302 0.22540 0.22849 0.22879 0.23549 0.23795 0.24496 0.24834 0.24898 0.25361 0.25553 0.25830 0.26191 0.26431 0.26823 0.26864 0.27024 0.27588 0.27884 0.28452 0.29129 0.29484 0.29563 0.29770 0.29952 0.30575 0.30761 0.31131 0.31516 0.31740 0.32569 0.32740 0.33478 0.34228 0.34555 0.35538 0.35569 0.36198 0.36646 0.36990 0.37269 0.37746 0.38194 0.38291 0.39210 0.39715 0.40449 0.40765 0.41244 0.42685 0.43429 0.43841 0.44043 0.45344 0.45809 0.47342 0.47607 0.47759 0.48331 0.49525 0.50237 0.51073 0.52041 0.52283 0.53692 0.53826 0.54972 0.55381 0.55714 0.56865 0.57133 0.57496 0.58417 0.58559 0.58948 0.59424 0.60354 0.60573 0.61556 0.61930 0.62116 0.62525 0.63737 0.64329 0.64866 0.65248 0.66109 0.66436 0.67011 0.67462 0.67945 0.68471 0.68699 0.69600 0.70190 0.70602 0.71144 0.71291 0.71666 0.72049 0.72457 0.73017 0.73440 0.74950 0.75720 0.76104 0.77063 0.77221 0.79136 0.79607 0.80806 0.81104 0.82036 0.82593 0.83794 0.84601 0.85514 0.85766 0.86648 0.87448 0.88237 0.88303 0.88854 0.89904 0.91298 0.91563 0.92256 0.92550 0.93607 0.94787 0.95241 0.96286 0.97082 0.97225 0.98138 0.98349 0.99222 1.00617 1.01243 1.01987 1.02690 1.03516 1.04553 1.04933 1.05270 1.05878 1.07514 1.08503 1.10472 1.10941 1.11495 1.11967 1.13301 1.13689 1.14415 1.14769 1.18097 1.19404 1.20054 1.20609 1.21065 1.21509 1.23712 1.24036 1.24763 1.26100 1.27027 1.27721 1.28069 1.28936 1.29839 1.31502 1.32369 1.33051 1.34142 1.35923 1.36401 1.37346 1.38550 1.40625 1.42650 1.43620 1.44408 1.45543 1.46425 1.46772 1.47690 1.48309 1.51121 1.52147 1.53707 1.54938 1.55701 1.56259 1.56499 1.57340 1.57742 1.58761 1.58991 1.60392 1.60793 1.60901 1.62456 1.63204 1.64110 1.64957 1.65520 1.66056 1.67087 1.67256 1.68351 1.70546 1.72134 1.72725 1.73193 1.73748 1.74917 1.75523 1.75743 1.77876 1.78426 1.78759 1.79896 1.81980 1.82415 1.83564 1.85582 1.86709 1.87730 1.89189 1.90425 1.91713 1.93098 1.95177 1.95768 1.96492 1.98201 1.99311 2.00098 2.00521 2.02206 2.02487 2.04184 2.05687 2.06357 2.07514 2.09393 2.11605 2.12411 2.14750 2.15645 2.16595 2.18606 2.20054 2.20679 2.22874 2.23343 2.24250 2.26935 2.27514 2.28175 2.29340 2.30288 2.30727 2.31945 2.36343 2.38869 2.39533 2.41613 2.42452 2.42637 2.44319 2.46250 2.46693 2.47988 2.50453 2.50596 2.51815 2.53191 2.55447 2.56480 2.58084 2.59102 2.59399 2.60224 2.61054 2.61884 2.63324 2.63700 2.64611 2.65324 2.67163 2.67870 2.69085 2.69264 2.70902 2.71196 2.73136 2.74557 2.75158 2.75709 2.76146 2.77013 2.77675 2.78560 2.79435 2.80264 2.81997 2.84582 2.84885 2.86513 2.86565 2.89152 2.89747 2.90933 2.92856 2.93490 2.94080 2.95996 2.97023 2.99006 3.00074 3.00481 3.01553 3.04248 3.05011 3.06481 3.06826 3.08980 3.12964 3.14690 3.16462 3.18856 3.19686 3.22215 3.24990 3.27685 3.30081 3.32873 3.35917 3.38619 3.39334 3.40188 3.42902 3.49109 3.51294 3.53024 3.54783 3.58090 3.62136 3.64866 3.71440 3.75175 3.77103 3.79404 3.81542 3.83288 3.84704 3.85285 3.91696 3.93711 3.98730 3.99503 4.01715 4.04195 4.07405 4.11790 4.14110 4.16204 4.20640 4.22082 4.23924 4.30354 4.62619 4.77165 4.84096 4.97235 5.05378 5.09778 5.12148 5.28590 5.38623 5.50094 5.79120 5.83613 9.79909 9.83135 23.50830 23.55075 23.80804 23.86318 23.87019 23.88165 23.88975 23.89960 23.90829 23.93270 23.94264 23.99691 24.07046 24.13177 25.12283 25.85055 25.91189 26.15829 26.32234 26.63075 26.71422 35.49382 35.54700 35.67834 49.95691 50.07167 215.79272 215.83156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.383770 0.345067 -0.349318 0.010108 -0.133099 0.325464 -0.047852 -0.407605 -0.296849 -0.100057 -0.413276 0.083900 0.343449 -0.577719 0.253728 0.170575 -2.345981 0.002813 0.906437 -0.436896 1.315726 -1.252501 0.162688 0.165509 0.158635 0.160395 0.186327 0.178040 0.177446 0.178804 0.150719 0.164189 0.193682 0.183018 0.160666 -0.00000 -5.0165 4.2883 -1.7342 6.8236 -120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466 13.5080 -1.1017 -12.4063 -2.1215 0.6282 3.8466 -183.6313 10.6377 -0.7860 17.2658 16.7285 -13.9470 2.7828 26.6750 4.1583 -11.7064 -7953.1240 -2816.2340 -769.4374 -36.3844 -59.3074 11.9502 44.7723 14.5408 53.8213 -1803.2468 -1521.9584 -543.7773 -69.8753 -14.3397 1.8150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-16T00:00:00.000 0 Wavefunction azafenidin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7718882 RMSD=7.577e-09 Dipole=1.9466903,-1.7193154,-0.6793445 Quadrupole=9.989919,-0.7692518,-9.2206672,-1.7499208,-0.4946909,-2.8594223 PG=C01 [X(C15H13Cl2N3O2)] 0 0.1912977832 3.1102002463 -0.1226624601 0 -4.8063598133 1.0604776986 -0.1893652726 0 1.7532909664 1.067018072 1.8993041333 0 -3.4767199713 -1.5143786393 -0.4005709713 0 3.1458264959 -0.0648435816 0.3875639885 0 1.0684976439 0.1698323884 -0.1755354107 0 1.6723379749 -0.5685991515 -1.1919438198 0 5.446996213 -0.8882430144 0.4583910522 0 5.3830247668 -0.9055926494 -1.0764903012 0 4.440514189 0.107333091 1.039811905 0 4.0030356111 -1.3933836153 -1.5520494391 0 2.9121396298 -0.6733881238 -0.8237884674 0 1.9490446101 0.4840071081 0.852574894 0 -0.3219220233 0.4115395774 -0.1893898427 0 -1.1872089209 -0.681217904 -0.2782013979 0 -0.8452598646 1.7035351333 -0.1249061247 0 -2.5677140698 -0.5076049787 -0.2964830314 0 -2.2260604427 1.888372185 -0.108813306 0 -3.0777591099 0.7985107695 -0.1923102927 0 -3.0176868788 -2.8559731896 -0.5901831293 0 -2.4450796046 -3.4548810354 0.6143142049 0 -1.981725741 -3.9502914317 1.605448237 0 5.2346652414 -1.892475538 0.8426326915 0 6.447530545 -0.6163482179 0.8031839178 0 6.1609948291 -1.5550371197 -1.4842178271 0 5.5730851332 0.1028573191 -1.4616368947 0 4.2991676098 -0.0247804876 2.113815056 0 4.7791818686 1.1363140988 0.8767247049 0 3.9064968013 -2.4665667196 -1.3489614483 0 3.8678617751 -1.2587610463 -2.6267073163 0 -0.7442676126 -1.6655824479 -0.3122949269 0 -2.6365836692 2.8868980125 -0.0526868736 0 -3.9107534761 -3.4067569163 -0.8898306211 0 -2.3017377404 -2.8993549345 -1.4199871331 0 -1.5737099964 -4.3812219023 2.4875430047 Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1913,3.1102,-.1227;-4.8064,1.0605,-.1894;1.7533,1.067,1.8993;-3.4767,-1.5144,-.4006;3.1458,-.0648,.3876;1.0685,.1698,-.1755;1.6723,-.5686,-1.1919;5.447,-.8882,.4584;5.383,-.9056,-1.0765;4.4405,.1073,1.0398;4.003,-1.3934,-1.552;2.9121,-.6734,-.8238;1.949,.484,.8526;-.3219,.4115,-.1894;-1.1872,-.6812,-.2782;-.8453,1.7035,-.1249;-2.5677,-.5076,-.2965;-2.2261,1.8884,-.1088;-3.0778,.7985,-.1923;-3.0177,-2.856,-.5902;-2.4451,-3.4549,.6143;-1.9817,-3.9503,1.6054;5.2347,-1.8925,.8426;6.4475,-.6163,.8032;6.161,-1.555,-1.4842;5.5731,.1029,-1.4616;4.2992,-.0248,2.1138;4.7792,1.1363,.8767;3.9065,-2.4666,-1.349;3.8679,-1.2588,-2.6267;-.7443,-1.6656,-.3123;-2.6366,2.8869,-.0527;-3.9108,-3.4068,-.8898;-2.3017,-2.8994,-1.42;-1.5737,-4.3812,2.4875; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/C #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 azafenidin CONF4 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 28 29 30 31 32 33 34 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2022.9477890795 35 35 35 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 -0.0378042925 0.000000 5.402073 0.000000 3.271508 6.884156 0.000000 5.909172 2.905587 6.269454 0.000000 4.366975 8.052109 2.346407 6.824986 0.000000 3.068882 5.942002 2.361957 4.852444 2.165052 0.000000 4.107360 6.755189 3.498230 5.294674 2.218058 1.393912 0.000000 6.629294 10.456979 4.420717 8.986800 2.445074 4.548916 4.132048 0.000000 6.632527 10.415180 5.091317 8.906322 2.802743 4.536894 3.727746 1.536312 0.000000 5.331454 9.376782 2.980082 8.208974 1.459893 3.584895 3.619450 1.530434 2.528454 0.000000 6.070812 9.245744 4.798622 7.568837 2.502384 3.598604 2.498419 2.526274 1.538982 3.026761 0.000000 4.712759 7.936247 3.433246 6.457856 1.375613 2.128443 1.297547 2.848797 2.494604 2.533468 1.496266 0.000000 3.307212 6.859551 1.214028 5.916320 1.396338 1.389633 2.316161 3.778110 4.176661 2.526729 3.677729 2.253289 0.000000 2.747839 4.531148 3.016422 3.702230 3.547548 1.411340 2.437798 5.948905 5.921841 4.927908 4.880558 3.469681 2.499646 0.000000 4.037242 4.017418 4.055169 2.439466 4.427003 2.413097 3.004100 6.678181 6.622355 5.833544 5.391522 4.135503 3.531641 1.396685 0.000000 1.747330 4.013476 3.354854 4.165998 4.395288 2.453014 3.555202 6.830083 6.819427 5.643034 5.927361 4.500695 3.201696 1.395454 2.414016 0.000000 4.553117 2.735305 5.096273 1.360411 5.771352 3.700755 4.334006 8.059175 7.998816 7.160942 6.748022 5.507661 4.764949 2.428966 1.391499 2.808100 0.000000 2.708630 2.711059 4.532372 3.637030 5.737474 3.716442 4.733644 8.179677 8.163383 6.995331 7.187106 5.785750 4.508660 2.411072 2.776814 1.393210 2.427479 0.000000 4.004434 1.748341 5.271242 2.356268 6.309885 4.193681 5.042983 8.714356 8.675863 7.649855 7.535977 6.200334 5.143875 2.782875 2.402323 2.409910 1.406036 1.385698 0.000000 6.790536 4.324187 6.659552 1.430573 6.836321 5.101405 5.252669 8.753418 8.637849 8.189190 7.235669 6.323060 6.156739 4.254929 2.859640 5.071986 2.409060 4.833963 3.676570 0.000000 7.112940 5.158489 6.302784 2.420707 6.542324 5.109563 5.342876 8.300410 8.404577 7.764137 7.107819 6.205211 5.905924 4.483631 3.173646 5.451158 3.087236 5.396410 4.375188 1.461979 0.000000 7.586761 6.025589 6.261797 3.491818 6.547651 5.426895 5.710817 8.116513 8.408480 7.617705 7.233598 6.370966 5.973339 5.000196 3.855676 6.020917 3.976533 6.090023 5.194646 2.662995 1.201031 0.000000 7.168969 10.516993 4.689896 8.807766 2.812574 4.758858 4.310722 1.095997 2.163095 2.160738 2.738705 3.107613 4.055006 6.103214 6.630527 7.129720 8.005784 8.417986 8.798234 8.431050 7.840390 7.542731 0.000000 7.340627 11.421337 5.105985 10.037242 3.373151 5.523583 5.175450 1.092647 2.179452 2.146584 3.482307 3.892208 4.631371 6.918616 7.711216 7.708956 9.082716 9.073949 9.681114 9.825871 9.336566 9.100064 1.760994 0.000000 7.697763 11.349028 6.144204 9.698530 3.849089 5.533656 4.605054 2.174428 1.092363 3.477679 2.165068 3.430529 5.230567 6.897261 7.497609 7.845612 8.871200 9.170142 9.620956 9.313427 9.059678 9.032562 2.527090 2.489065 0.000000 6.308772 10.500885 5.178451 9.254204 3.056019 4.685067 3.967293 2.164413 1.096099 2.745903 2.170707 2.844299 4.316772 6.038626 6.907740 6.748642 8.246385 8.114485 8.771102 9.127731 9.014324 9.105503 3.066845 2.532059 1.759193 0.000000 5.630678 9.454790 2.778404 8.306953 2.076474 3.964370 4.257231 2.191690 3.482618 1.091291 3.924198 3.312711 2.715266 5.181660 6.021045 5.870612 7.293608 7.153938 7.772713 8.298411 7.713557 7.424129 2.445270 2.585183 4.330580 3.797764 0.000000 5.093494 9.644942 3.194759 8.764563 2.085643 3.976244 4.103486 2.172512 2.889474 1.095489 3.591757 3.106866 2.904439 5.261479 6.343114 5.741023 7.619433 7.114091 7.936527 8.881517 8.563754 8.492024 3.063037 2.420872 3.837555 2.676985 1.763221 0.000000 6.812257 9.470933 5.260584 7.504532 3.059806 4.047440 2.935711 2.851450 2.165875 3.551953 1.096488 2.116611 4.169444 5.244771 5.502712 6.439507 6.845484 7.623104 7.796051 6.976511 6.721141 6.752862 2.626156 3.809448 2.435558 3.064662 4.255271 4.323888 0.000000 6.234997 9.303850 5.510484 7.678796 3.321537 3.985670 2.712046 3.485510 2.196274 3.954429 1.091460 2.122871 4.338722 5.126862 5.603818 6.103091 6.885551 7.306170 7.642009 7.355902 7.428351 7.705397 3.782336 4.339532 2.579054 2.473698 4.917447 4.340613 1.758670 0.000000 4.870251 4.893578 4.312317 2.738056 4.264387 2.583325 2.795914 6.287286 6.221358 5.643880 4.914059 3.823008 3.637525 2.123186 1.079969 3.375836 2.160120 3.855867 3.395782 2.581218 2.636846 3.229386 6.093683 7.353037 7.004875 6.660129 5.832193 6.306575 4.831756 5.176268 0.000000 2.837547 2.839440 5.137434 4.494228 6.507140 4.596212 5.639608 8.936283 8.930021 7.681461 8.040736 6.637663 5.255604 3.391717 3.857849 2.148116 3.403943 1.081080 2.139040 5.780546 6.379634 7.065792 9.252058 9.773760 9.958788 8.782635 7.827915 7.676062 8.552883 8.131413 4.936936 0.000000 7.738611 4.609658 7.737915 2.002213 7.911728 6.172127 6.270353 9.784073 9.626265 9.263694 8.192696 7.350343 7.246465 5.286749 3.901326 6.008115 3.249754 5.611290 4.343350 1.091201 2.100706 3.200468 9.430438 10.860328 10.257791 10.128551 9.373498 9.963694 7.886961 8.254543 3.659490 6.475678 0.000000 6.634232 4.844361 6.572143 2.082775 6.401379 4.725152 4.612776 8.222880 7.946613 7.781307 6.483483 5.700430 5.889043 4.049205 2.732395 4.998516 2.655837 4.964598 3.972859 1.096832 2.113655 3.218716 7.932882 9.311515 8.569082 8.427802 8.020155 8.467640 6.223707 6.497052 2.274838 5.955028 1.768461 0.000000 8.127105 6.872260 6.410794 4.492376 6.731646 5.897910 6.213819 8.099918 8.554443 7.642902 7.506369 6.695954 6.225221 5.630587 4.635596 6.661816 4.872756 6.817216 6.022741 3.726104 2.264151 1.063141 7.433274 9.019514 9.142640 9.315561 7.321813 8.567215 6.958257 8.094197 3.987702 7.772261 4.221138 4.242021 0.000000 C15H13Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.043,-3.1773,-.0825;4.9209,-1.047,-.1461;-1.6397,-1.1582,1.9366;3.55,1.5058,-.3603;-3.049,-.0501,.4229;-.9676,-.2515,-.1382;-1.5824,.4764,-1.1557;-5.3632,.736,.491;-5.2981,.7533,-1.0438;-4.3413,-.2427,1.0741;-3.9258,1.2631,-1.5185;-2.824,.5613,-.7887;-1.8439,-.5792,.8893;.4266,-.4707,-.1506;1.2742,.6358,-.2394;.9707,-1.754,-.0848;2.6573,.4846,-.2563;2.3543,-1.9165,-.0673;3.1883,-.813,-.1508;3.0695,2.8397,-.5513;2.4862,3.4301,.6523;2.014,3.9186,1.6426;-5.1675,1.7438,.8748;-6.3595,.4482,.8351;-6.0861,1.3898,-1.4527;-5.4715,-.2583,-1.4284;-4.2031,-.1076,2.1481;-4.6631,-1.2772,.9114;-3.8468,2.3378,-1.316;-3.7875,1.1299,-2.5929;.8154,1.6129,-.2746;2.7809,-2.9082,-.0101;3.9538,3.4047,-.8505;2.3537,2.8709,-1.3818;1.5982,4.3435,2.5241; 0.3859307 0.1441455 0.1160862 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= 578 RedAO= T EigKep= 1.89D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.74D-07 NBFU= 575 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= 593 593 593 593 593 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.77188816480 -1814.77188816486 -0.000000000053 -1814.77188816 2 1.808968570630e+03 -8.317117551161e+03 2.670467107579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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 4.3610 284.30 0.1203 0.000 87 88 0.68942 -1814.61162496 2 Singlet-A 4.6076 269.08 0.0012 0.000 85 89 0.14375 86 88 0.53072 87 89 -0.42420 3 Singlet-A 4.9582 250.06 0.1447 0.000 85 89 0.15284 86 88 0.39097 86 89 0.18321 87 89 0.52467 4 Singlet-A 5.0997 243.12 0.0250 0.000 87 90 0.66708 87 91 0.10419 5 Singlet-A 5.2068 238.12 0.0010 0.000 86 90 -0.16121 86 91 -0.20953 87 90 -0.13642 87 91 0.54209 87 92 -0.25083 87 93 -0.13121 6 Singlet-A 5.3343 232.43 0.0419 0.000 85 88 -0.19231 86 89 0.44099 86 92 0.13040 87 91 -0.26196 87 92 -0.33838 87 93 -0.10398 87 94 0.12322 7 Singlet-A 5.4046 229.40 0.0448 0.000 85 88 -0.27403 86 89 0.37896 87 91 0.22323 87 92 0.40175 87 93 0.17100 8 Singlet-A 5.4969 225.55 0.0075 0.000 86 90 0.37785 86 91 0.47365 86 92 -0.17324 87 91 0.24395 87 92 -0.15088 9 Singlet-A 5.5682 222.67 0.0057 0.000 84 88 0.67575 10 Singlet-A 5.5851 221.99 0.0055 0.000 86 90 -0.38408 86 91 0.22717 87 92 -0.18405 87 93 0.45737 87 94 -0.15572 PT14243.300S 2023-03-16T14:31:37.000 -101.55737 -101.55433 -19.17871 -19.09305 -14.39130 -14.37645 -14.34691 -10.30364 -10.27320 -10.26277 -10.25727 -10.24813 -10.24695 -10.24178 -10.23243 -10.20552 -10.20212 -10.19980 -10.19916 -10.19837 -10.19410 -10.18795 -9.47184 -9.46896 -7.23667 -7.23381 -7.22666 -7.22610 -7.22363 -7.22330 -1.09924 -1.09645 -1.02657 -0.96555 -0.91414 -0.88158 -0.85834 -0.84037 -0.82614 -0.80618 -0.77137 -0.76277 -0.75336 -0.72093 -0.69003 -0.65462 -0.64519 -0.63756 -0.60631 -0.58633 -0.57179 -0.55156 -0.53767 -0.52219 -0.51384 -0.51227 -0.49865 -0.49283 -0.48480 -0.47305 -0.46826 -0.46038 -0.45269 -0.43775 -0.43589 -0.43040 -0.41797 -0.41536 -0.40038 -0.38434 -0.37530 -0.37269 -0.37093 -0.36701 -0.35610 -0.35283 -0.33740 -0.32363 -0.32182 -0.31492 -0.30604 -0.30481 -0.29754 -0.27566 -0.26820 -0.24070 -0.22654 -0.04108 -0.02435 -0.01690 -0.01150 -0.00406 0.00078 0.00458 0.00834 0.01029 0.01211 0.01906 0.02074 0.02306 0.02877 0.03876 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0.55381 0.55714 0.56865 0.57133 0.57496 0.58417 0.58559 0.58948 0.59424 0.60354 0.60573 0.61556 0.61930 0.62116 0.62525 0.63737 0.64329 0.64866 0.65248 0.66109 0.66436 0.67011 0.67462 0.67945 0.68471 0.68699 0.69600 0.70190 0.70602 0.71144 0.71291 0.71666 0.72049 0.72457 0.73017 0.73440 0.74950 0.75720 0.76104 0.77063 0.77221 0.79136 0.79607 0.80806 0.81104 0.82036 0.82593 0.83794 0.84601 0.85514 0.85766 0.86648 0.87448 0.88237 0.88303 0.88854 0.89904 0.91298 0.91563 0.92256 0.92550 0.93607 0.94787 0.95241 0.96286 0.97082 0.97225 0.98138 0.98349 0.99222 1.00617 1.01243 1.01987 1.02690 1.03516 1.04553 1.04933 1.05270 1.05878 1.07514 1.08503 1.10472 1.10941 1.11495 1.11967 1.13301 1.13689 1.14415 1.14769 1.18097 1.19404 1.20054 1.20609 1.21065 1.21509 1.23712 1.24036 1.24763 1.26100 1.27027 1.27721 1.28069 1.28936 1.29839 1.31502 1.32369 1.33051 1.34142 1.35923 1.36401 1.37346 1.38550 1.40625 1.42650 1.43620 1.44408 1.45543 1.46425 1.46772 1.47690 1.48309 1.51121 1.52147 1.53707 1.54938 1.55701 1.56259 1.56499 1.57340 1.57742 1.58761 1.58991 1.60392 1.60793 1.60901 1.62456 1.63204 1.64110 1.64957 1.65520 1.66056 1.67087 1.67256 1.68351 1.70546 1.72134 1.72725 1.73193 1.73748 1.74917 1.75523 1.75743 1.77876 1.78426 1.78759 1.79896 1.81980 1.82415 1.83564 1.85582 1.86709 1.87730 1.89189 1.90425 1.91713 1.93098 1.95177 1.95768 1.96492 1.98201 1.99311 2.00098 2.00521 2.02206 2.02487 2.04184 2.05687 2.06357 2.07514 2.09393 2.11605 2.12411 2.14750 2.15645 2.16595 2.18606 2.20054 2.20679 2.22874 2.23343 2.24250 2.26935 2.27514 2.28175 2.29340 2.30288 2.30727 2.31945 2.36343 2.38869 2.39533 2.41613 2.42452 2.42637 2.44319 2.46250 2.46693 2.47988 2.50453 2.50596 2.51815 2.53191 2.55447 2.56480 2.58084 2.59102 2.59399 2.60224 2.61054 2.61884 2.63324 2.63700 2.64611 2.65324 2.67163 2.67870 2.69085 2.69264 2.70902 2.71196 2.73136 2.74557 2.75158 2.75709 2.76146 2.77013 2.77675 2.78560 2.79435 2.80264 2.81997 2.84582 2.84885 2.86513 2.86565 2.89152 2.89747 2.90933 2.92856 2.93490 2.94080 2.95996 2.97023 2.99006 3.00074 3.00481 3.01553 3.04248 3.05011 3.06481 3.06826 3.08980 3.12964 3.14690 3.16462 3.18856 3.19686 3.22215 3.24990 3.27685 3.30081 3.32873 3.35917 3.38619 3.39334 3.40188 3.42902 3.49109 3.51294 3.53024 3.54783 3.58090 3.62136 3.64866 3.71440 3.75175 3.77103 3.79404 3.81542 3.83288 3.84704 3.85285 3.91696 3.93711 3.98730 3.99503 4.01715 4.04195 4.07405 4.11790 4.14110 4.16204 4.20640 4.22082 4.23924 4.30354 4.62619 4.77165 4.84096 4.97235 5.05378 5.09778 5.12148 5.28590 5.38623 5.50094 5.79120 5.83613 9.79909 9.83135 23.50830 23.55075 23.80804 23.86318 23.87019 23.88165 23.88975 23.89960 23.90829 23.93270 23.94264 23.99691 24.07046 24.13177 25.12283 25.85055 25.91189 26.15829 26.32234 26.63075 26.71422 35.49382 35.54700 35.67834 49.95691 50.07167 215.79272 215.83156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.383770 0.345067 -0.349318 0.010108 -0.133099 0.325464 -0.047852 -0.407605 -0.296849 -0.100057 -0.413276 0.083900 0.343449 -0.577719 0.253728 0.170575 -2.345981 0.002813 0.906437 -0.436896 1.315726 -1.252501 0.162688 0.165509 0.158635 0.160395 0.186327 0.178040 0.177446 0.178804 0.150719 0.164189 0.193682 0.183018 0.160666 -0.00000 -5.0165 4.2883 -1.7342 6.8236 -120.0805 -134.6902 -145.9947 -2.1215 0.6282 3.8466 13.5080 -1.1017 -12.4063 -2.1215 0.6282 3.8466 -183.6313 10.6377 -0.7860 17.2658 16.7285 -13.9470 2.7828 26.6750 4.1583 -11.7064 -7953.1240 -2816.2340 -769.4374 -36.3844 -59.3074 11.9502 44.7723 14.5408 53.8213 -1803.2468 -1521.9584 -543.7773 -69.8753 -14.3397 1.8150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-16T00:00:00.000 0 Electronic spectrum azafenidinCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7718882 RMSD=7.537e-09 PG=C01 [X(C15H13Cl2N3O2)] 0 0.1912977832 3.1102002463 -0.1226624601 0 -4.8063598133 1.0604776986 -0.1893652726 0 1.7532909664 1.067018072 1.8993041333 0 -3.4767199713 -1.5143786393 -0.4005709713 0 3.1458264959 -0.0648435816 0.3875639885 0 1.0684976439 0.1698323884 -0.1755354107 0 1.6723379749 -0.5685991515 -1.1919438198 0 5.446996213 -0.8882430144 0.4583910522 0 5.3830247668 -0.9055926494 -1.0764903012 0 4.440514189 0.107333091 1.039811905 0 4.0030356111 -1.3933836153 -1.5520494391 0 2.9121396298 -0.6733881238 -0.8237884674 0 1.9490446101 0.4840071081 0.852574894 0 -0.3219220233 0.4115395774 -0.1893898427 0 -1.1872089209 -0.681217904 -0.2782013979 0 -0.8452598646 1.7035351333 -0.1249061247 0 -2.5677140698 -0.5076049787 -0.2964830314 0 -2.2260604427 1.888372185 -0.108813306 0 -3.0777591099 0.7985107695 -0.1923102927 0 -3.0176868788 -2.8559731896 -0.5901831293 0 -2.4450796046 -3.4548810354 0.6143142049 0 -1.981725741 -3.9502914317 1.605448237 0 5.2346652414 -1.892475538 0.8426326915 0 6.447530545 -0.6163482179 0.8031839178 0 6.1609948291 -1.5550371197 -1.4842178271 0 5.5730851332 0.1028573191 -1.4616368947 0 4.2991676098 -0.0247804876 2.113815056 0 4.7791818686 1.1363140988 0.8767247049 0 3.9064968013 -2.4665667196 -1.3489614483 0 3.8678617751 -1.2587610463 -2.6267073163 0 -0.7442676126 -1.6655824479 -0.3122949269 0 -2.6365836692 2.8868980125 -0.0526868736 0 -3.9107534761 -3.4067569163 -0.8898306211 0 -2.3017377404 -2.8993549345 -1.4199871331 0 -1.5737099964 -4.3812219023 2.4875430047 Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1913,3.1102,-.1227;-4.8064,1.0605,-.1894;1.7533,1.067,1.8993;-3.4767,-1.5144,-.4006;3.1458,-.0648,.3876;1.0685,.1698,-.1755;1.6723,-.5686,-1.1919;5.447,-.8882,.4584;5.383,-.9056,-1.0765;4.4405,.1073,1.0398;4.003,-1.3934,-1.552;2.9121,-.6734,-.8238;1.949,.484,.8526;-.3219,.4115,-.1894;-1.1872,-.6812,-.2782;-.8453,1.7035,-.1249;-2.5677,-.5076,-.2965;-2.2261,1.8884,-.1088;-3.0778,.7985,-.1923;-3.0177,-2.856,-.5902;-2.4451,-3.4549,.6143;-1.9817,-3.9503,1.6054;5.2347,-1.8925,.8426;6.4475,-.6163,.8032;6.161,-1.555,-1.4842;5.5731,.1029,-1.4616;4.2992,-.0248,2.1138;4.7792,1.1363,.8767;3.9065,-2.4666,-1.349;3.8679,-1.2588,-2.6267;-.7443,-1.6656,-.3123;-2.6366,2.8869,-.0527;-3.9108,-3.4068,-.8898;-2.3017,-2.8994,-1.42;-1.5737,-4.3812,2.4875; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/C #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 azafenidin CONF4 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 28 29 30 31 32 33 34 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1123 A 991 A 991 1453 1123 87 87 2022.9477890795 35 35 35 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 -0.0378042925 0.000000 5.402073 0.000000 3.271508 6.884156 0.000000 5.909172 2.905587 6.269454 0.000000 4.366975 8.052109 2.346407 6.824986 0.000000 3.068882 5.942002 2.361957 4.852444 2.165052 0.000000 4.107360 6.755189 3.498230 5.294674 2.218058 1.393912 0.000000 6.629294 10.456979 4.420717 8.986800 2.445074 4.548916 4.132048 0.000000 6.632527 10.415180 5.091317 8.906322 2.802743 4.536894 3.727746 1.536312 0.000000 5.331454 9.376782 2.980082 8.208974 1.459893 3.584895 3.619450 1.530434 2.528454 0.000000 6.070812 9.245744 4.798622 7.568837 2.502384 3.598604 2.498419 2.526274 1.538982 3.026761 0.000000 4.712759 7.936247 3.433246 6.457856 1.375613 2.128443 1.297547 2.848797 2.494604 2.533468 1.496266 0.000000 3.307212 6.859551 1.214028 5.916320 1.396338 1.389633 2.316161 3.778110 4.176661 2.526729 3.677729 2.253289 0.000000 2.747839 4.531148 3.016422 3.702230 3.547548 1.411340 2.437798 5.948905 5.921841 4.927908 4.880558 3.469681 2.499646 0.000000 4.037242 4.017418 4.055169 2.439466 4.427003 2.413097 3.004100 6.678181 6.622355 5.833544 5.391522 4.135503 3.531641 1.396685 0.000000 1.747330 4.013476 3.354854 4.165998 4.395288 2.453014 3.555202 6.830083 6.819427 5.643034 5.927361 4.500695 3.201696 1.395454 2.414016 0.000000 4.553117 2.735305 5.096273 1.360411 5.771352 3.700755 4.334006 8.059175 7.998816 7.160942 6.748022 5.507661 4.764949 2.428966 1.391499 2.808100 0.000000 2.708630 2.711059 4.532372 3.637030 5.737474 3.716442 4.733644 8.179677 8.163383 6.995331 7.187106 5.785750 4.508660 2.411072 2.776814 1.393210 2.427479 0.000000 4.004434 1.748341 5.271242 2.356268 6.309885 4.193681 5.042983 8.714356 8.675863 7.649855 7.535977 6.200334 5.143875 2.782875 2.402323 2.409910 1.406036 1.385698 0.000000 6.790536 4.324187 6.659552 1.430573 6.836321 5.101405 5.252669 8.753418 8.637849 8.189190 7.235669 6.323060 6.156739 4.254929 2.859640 5.071986 2.409060 4.833963 3.676570 0.000000 7.112940 5.158489 6.302784 2.420707 6.542324 5.109563 5.342876 8.300410 8.404577 7.764137 7.107819 6.205211 5.905924 4.483631 3.173646 5.451158 3.087236 5.396410 4.375188 1.461979 0.000000 7.586761 6.025589 6.261797 3.491818 6.547651 5.426895 5.710817 8.116513 8.408480 7.617705 7.233598 6.370966 5.973339 5.000196 3.855676 6.020917 3.976533 6.090023 5.194646 2.662995 1.201031 0.000000 7.168969 10.516993 4.689896 8.807766 2.812574 4.758858 4.310722 1.095997 2.163095 2.160738 2.738705 3.107613 4.055006 6.103214 6.630527 7.129720 8.005784 8.417986 8.798234 8.431050 7.840390 7.542731 0.000000 7.340627 11.421337 5.105985 10.037242 3.373151 5.523583 5.175450 1.092647 2.179452 2.146584 3.482307 3.892208 4.631371 6.918616 7.711216 7.708956 9.082716 9.073949 9.681114 9.825871 9.336566 9.100064 1.760994 0.000000 7.697763 11.349028 6.144204 9.698530 3.849089 5.533656 4.605054 2.174428 1.092363 3.477679 2.165068 3.430529 5.230567 6.897261 7.497609 7.845612 8.871200 9.170142 9.620956 9.313427 9.059678 9.032562 2.527090 2.489065 0.000000 6.308772 10.500885 5.178451 9.254204 3.056019 4.685067 3.967293 2.164413 1.096099 2.745903 2.170707 2.844299 4.316772 6.038626 6.907740 6.748642 8.246385 8.114485 8.771102 9.127731 9.014324 9.105503 3.066845 2.532059 1.759193 0.000000 5.630678 9.454790 2.778404 8.306953 2.076474 3.964370 4.257231 2.191690 3.482618 1.091291 3.924198 3.312711 2.715266 5.181660 6.021045 5.870612 7.293608 7.153938 7.772713 8.298411 7.713557 7.424129 2.445270 2.585183 4.330580 3.797764 0.000000 5.093494 9.644942 3.194759 8.764563 2.085643 3.976244 4.103486 2.172512 2.889474 1.095489 3.591757 3.106866 2.904439 5.261479 6.343114 5.741023 7.619433 7.114091 7.936527 8.881517 8.563754 8.492024 3.063037 2.420872 3.837555 2.676985 1.763221 0.000000 6.812257 9.470933 5.260584 7.504532 3.059806 4.047440 2.935711 2.851450 2.165875 3.551953 1.096488 2.116611 4.169444 5.244771 5.502712 6.439507 6.845484 7.623104 7.796051 6.976511 6.721141 6.752862 2.626156 3.809448 2.435558 3.064662 4.255271 4.323888 0.000000 6.234997 9.303850 5.510484 7.678796 3.321537 3.985670 2.712046 3.485510 2.196274 3.954429 1.091460 2.122871 4.338722 5.126862 5.603818 6.103091 6.885551 7.306170 7.642009 7.355902 7.428351 7.705397 3.782336 4.339532 2.579054 2.473698 4.917447 4.340613 1.758670 0.000000 4.870251 4.893578 4.312317 2.738056 4.264387 2.583325 2.795914 6.287286 6.221358 5.643880 4.914059 3.823008 3.637525 2.123186 1.079969 3.375836 2.160120 3.855867 3.395782 2.581218 2.636846 3.229386 6.093683 7.353037 7.004875 6.660129 5.832193 6.306575 4.831756 5.176268 0.000000 2.837547 2.839440 5.137434 4.494228 6.507140 4.596212 5.639608 8.936283 8.930021 7.681461 8.040736 6.637663 5.255604 3.391717 3.857849 2.148116 3.403943 1.081080 2.139040 5.780546 6.379634 7.065792 9.252058 9.773760 9.958788 8.782635 7.827915 7.676062 8.552883 8.131413 4.936936 0.000000 7.738611 4.609658 7.737915 2.002213 7.911728 6.172127 6.270353 9.784073 9.626265 9.263694 8.192696 7.350343 7.246465 5.286749 3.901326 6.008115 3.249754 5.611290 4.343350 1.091201 2.100706 3.200468 9.430438 10.860328 10.257791 10.128551 9.373498 9.963694 7.886961 8.254543 3.659490 6.475678 0.000000 6.634232 4.844361 6.572143 2.082775 6.401379 4.725152 4.612776 8.222880 7.946613 7.781307 6.483483 5.700430 5.889043 4.049205 2.732395 4.998516 2.655837 4.964598 3.972859 1.096832 2.113655 3.218716 7.932882 9.311515 8.569082 8.427802 8.020155 8.467640 6.223707 6.497052 2.274838 5.955028 1.768461 0.000000 8.127105 6.872260 6.410794 4.492376 6.731646 5.897910 6.213819 8.099918 8.554443 7.642902 7.506369 6.695954 6.225221 5.630587 4.635596 6.661816 4.872756 6.817216 6.022741 3.726104 2.264151 1.063141 7.433274 9.019514 9.142640 9.315561 7.321813 8.567215 6.958257 8.094197 3.987702 7.772261 4.221138 4.242021 0.000000 C15H13Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.043,-3.1773,-.0825;4.9209,-1.047,-.1461;-1.6397,-1.1582,1.9366;3.55,1.5058,-.3603;-3.049,-.0501,.4229;-.9676,-.2515,-.1382;-1.5824,.4764,-1.1557;-5.3632,.736,.491;-5.2981,.7533,-1.0438;-4.3413,-.2427,1.0741;-3.9258,1.2631,-1.5185;-2.824,.5613,-.7887;-1.8439,-.5792,.8893;.4266,-.4707,-.1506;1.2742,.6358,-.2394;.9707,-1.754,-.0848;2.6573,.4846,-.2563;2.3543,-1.9165,-.0673;3.1883,-.813,-.1508;3.0695,2.8397,-.5513;2.4862,3.4301,.6523;2.014,3.9186,1.6426;-5.1675,1.7438,.8748;-6.3595,.4482,.8351;-6.0861,1.3898,-1.4527;-5.4715,-.2583,-1.4284;-4.2031,-.1076,2.1481;-4.6631,-1.2772,.9114;-3.8468,2.3378,-1.316;-3.7875,1.1299,-2.5929;.8154,1.6129,-.2746;2.7809,-2.9082,-.0101;3.9538,3.4047,-.8505;2.3537,2.8709,-1.3818;1.5982,4.3435,2.5241; 0.3859307 0.1441455 0.1160862 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= 991 RedAO= T EigKep= 1.11D-06 NBF= 991 NBsUse= 987 1.00D-06 EigRej= 6.83D-07 NBFU= 987 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= 1103 1103 1103 1103 1103 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.77535581694 -1814.84519692304 -0.069841106092 -1814.84501231106 0.000184611980 -1814.84564044636 -0.000628135303 -1814.84568160027 -0.000041153913 -1814.84568731631 -0.000005716040 -1814.84568851575 -0.000001199439 -1814.84568857931 -0.000000063560 -1814.84568859841 -0.000000019104 -1814.84568859957 -0.000000001156 -1814.84568859956 0.000000000010 -1814.84568859971 -0.000000000145 -1814.84568860 12 1.808626913442e+03 -8.317233728079e+03 2.670851141251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322079496 LenY= 11320817244 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. PT12567.400S 2023-03-16T14:57:50.000 -101.55563 -101.55206 -19.17870 -19.09158 -14.38965 -14.37488 -14.34537 -10.30028 -10.27108 -10.26045 -10.25496 -10.24569 -10.24429 -10.23917 -10.23039 -10.20388 -10.19980 -10.19813 -10.19768 -10.19613 -10.19376 -10.18748 -9.47024 -9.46680 -7.23431 -7.23090 -7.22547 -7.22491 -7.22189 -7.22153 -1.09517 -1.09330 -1.02245 -0.96261 -0.91079 -0.87831 -0.85521 -0.83820 -0.82374 -0.80387 -0.76938 -0.76023 -0.75081 -0.71859 -0.68797 -0.65243 -0.64294 -0.63516 -0.60403 -0.58448 -0.56952 -0.54988 -0.53547 -0.52042 -0.51212 -0.51075 -0.49653 -0.49082 -0.48324 -0.47152 -0.46707 -0.45905 -0.45059 -0.43619 -0.43450 -0.42943 -0.41552 -0.41417 -0.39864 -0.38375 -0.37457 -0.37183 -0.37007 -0.36586 -0.35565 -0.35231 -0.33646 -0.32301 -0.32113 -0.31404 -0.30541 -0.30416 -0.29694 -0.27470 -0.26749 -0.23999 -0.22569 -0.04151 -0.02495 -0.01754 -0.01167 -0.00532 0.00003 0.00367 0.00751 0.00941 0.01070 0.01810 0.01937 0.02214 0.02735 0.03773 0.04052 0.04217 0.04460 0.04767 0.05162 0.05575 0.05932 0.06414 0.06689 0.06880 0.07363 0.07999 0.08311 0.08690 0.08878 0.08989 0.09327 0.09533 0.09970 0.10226 0.10644 0.10961 0.11378 0.11661 0.11763 0.12501 0.12930 0.13057 0.13389 0.13578 0.14051 0.14201 0.14338 0.14676 0.14857 0.15040 0.15535 0.16053 0.16191 0.16475 0.16760 0.16909 0.17372 0.17849 0.18201 0.18301 0.18620 0.18783 0.19143 0.19354 0.19565 0.19838 0.19964 0.20369 0.20606 0.20634 0.21078 0.21255 0.21716 0.21879 0.22022 0.22148 0.22701 0.23100 0.23244 0.23560 0.24147 0.24168 0.24346 0.24765 0.25118 0.25226 0.25354 0.25633 0.25747 0.26685 0.26965 0.27156 0.27586 0.27640 0.28144 0.28419 0.28667 0.29012 0.29273 0.29551 0.29835 0.30034 0.30052 0.30788 0.31249 0.31748 0.31959 0.32492 0.32757 0.33100 0.33451 0.33524 0.34195 0.34559 0.34925 0.35305 0.35559 0.35857 0.36099 0.36381 0.36672 0.36790 0.37366 0.37864 0.38275 0.38411 0.39224 0.39527 0.39825 0.40158 0.40613 0.41413 0.41524 0.41846 0.42042 0.42560 0.43266 0.43516 0.43919 0.44419 0.44864 0.45502 0.45801 0.46320 0.46628 0.46772 0.47175 0.47840 0.48356 0.48834 0.49103 0.49368 0.49768 0.50084 0.50176 0.51112 0.51238 0.51705 0.52166 0.52493 0.52813 0.53213 0.53478 0.53828 0.54214 0.54778 0.54910 0.55271 0.55990 0.56059 0.56267 0.56766 0.57558 0.57697 0.58106 0.58496 0.58920 0.59124 0.59474 0.60108 0.60793 0.61024 0.61099 0.61466 0.61827 0.62676 0.62963 0.63081 0.63642 0.63799 0.63925 0.64601 0.65115 0.65245 0.65832 0.66240 0.66417 0.66970 0.67032 0.67626 0.68604 0.68725 0.68959 0.69106 0.70361 0.70814 0.71473 0.71696 0.72539 0.72808 0.73114 0.73669 0.74537 0.74883 0.75401 0.75598 0.76391 0.76722 0.77424 0.77800 0.78391 0.78535 0.79655 0.79752 0.80458 0.80665 0.81185 0.82018 0.82705 0.83527 0.84232 0.84572 0.84684 0.85306 0.85781 0.86316 0.87062 0.87462 0.88474 0.88554 0.89115 0.89662 0.89937 0.91040 0.91921 0.92244 0.92598 0.93352 0.93904 0.94615 0.95340 0.96143 0.97321 0.97855 0.98321 0.98469 0.99629 1.00282 1.00317 1.02034 1.02556 1.02946 1.03618 1.04181 1.05472 1.05976 1.06340 1.06822 1.07632 1.08188 1.08752 1.09311 1.09525 1.10611 1.10928 1.11805 1.12196 1.13028 1.13192 1.13602 1.13873 1.14109 1.14814 1.15203 1.15312 1.16073 1.16271 1.16599 1.16968 1.17481 1.17943 1.18394 1.18731 1.19349 1.19674 1.20403 1.20782 1.21264 1.21660 1.22359 1.22599 1.23672 1.24036 1.24322 1.24876 1.25375 1.26181 1.26536 1.27227 1.28013 1.28420 1.28815 1.29080 1.30131 1.30278 1.30725 1.30902 1.31643 1.32149 1.32347 1.32993 1.33542 1.34125 1.34430 1.35120 1.35466 1.36799 1.37046 1.37570 1.38388 1.38701 1.38830 1.39510 1.40187 1.40746 1.40936 1.41172 1.41798 1.42256 1.43292 1.43758 1.44569 1.44795 1.45272 1.46295 1.46941 1.47708 1.47969 1.48782 1.49134 1.49194 1.49825 1.50625 1.51120 1.52518 1.53116 1.53538 1.54358 1.54789 1.55370 1.55486 1.56046 1.56377 1.57464 1.58135 1.58952 1.59304 1.59465 1.60589 1.60920 1.62200 1.62919 1.63061 1.63391 1.63580 1.64958 1.66975 1.67226 1.68208 1.68818 1.69216 1.70398 1.71149 1.71809 1.72266 1.72631 1.74158 1.75400 1.75744 1.77096 1.77816 1.78770 1.79314 1.80688 1.80899 1.81895 1.82025 1.83776 1.84246 1.86100 1.86721 1.87897 1.88538 1.89687 1.89738 1.90380 1.91599 1.92746 1.93658 1.94026 1.95207 1.95970 1.96393 1.98034 1.99071 1.99824 2.00483 2.01493 2.02141 2.02827 2.03875 2.04957 2.05383 2.06814 2.07342 2.08018 2.08873 2.10424 2.10822 2.11027 2.12238 2.13423 2.14716 2.15257 2.16145 2.16821 2.17783 2.18628 2.19410 2.21251 2.21296 2.22244 2.22586 2.23310 2.24667 2.24803 2.25814 2.28075 2.28952 2.29535 2.30670 2.31388 2.32158 2.33464 2.33805 2.34531 2.35802 2.35951 2.38067 2.39315 2.40247 2.40740 2.42422 2.43082 2.44157 2.44768 2.45592 2.46482 2.47918 2.49835 2.51632 2.52764 2.53974 2.54762 2.57179 2.58885 2.60346 2.61900 2.63194 2.63616 2.64123 2.66073 2.67127 2.67532 2.68022 2.68792 2.70375 2.71199 2.72845 2.73934 2.74403 2.75087 2.76187 2.76369 2.78040 2.79214 2.80427 2.81673 2.82434 2.82808 2.84021 2.84566 2.85013 2.85523 2.86676 2.87390 2.87816 2.89008 2.90238 2.90540 2.91603 2.91867 2.92189 2.93002 2.93699 2.94529 2.94943 2.95551 2.95927 2.96785 2.97811 2.98426 2.99152 3.00042 3.00707 3.01956 3.02448 3.02901 3.03323 3.03615 3.04260 3.05405 3.05794 3.06538 3.07414 3.09589 3.10039 3.11126 3.12530 3.13520 3.13683 3.15146 3.15381 3.15975 3.16082 3.17050 3.17679 3.18540 3.18794 3.20402 3.20991 3.21247 3.21459 3.23545 3.24017 3.24962 3.25361 3.25818 3.26955 3.27372 3.28748 3.29404 3.30117 3.31731 3.32718 3.33383 3.33678 3.35083 3.35641 3.36568 3.38105 3.39054 3.40474 3.40572 3.40992 3.43192 3.43922 3.45393 3.46730 3.47514 3.47923 3.49170 3.50342 3.51306 3.52262 3.54023 3.55804 3.56568 3.56962 3.59825 3.61073 3.62282 3.62958 3.63108 3.65749 3.66663 3.67583 3.68583 3.69169 3.70171 3.71142 3.71574 3.73463 3.74061 3.75184 3.76327 3.77037 3.79502 3.80677 3.81419 3.82605 3.84216 3.84843 3.87239 3.87488 3.87945 3.89227 3.90201 3.92254 3.93520 3.94588 3.95680 3.97720 3.98647 4.00154 4.00645 4.01174 4.03118 4.04979 4.05953 4.06558 4.07236 4.08186 4.09250 4.11585 4.14443 4.14852 4.17113 4.18365 4.19254 4.19528 4.20772 4.22518 4.24534 4.25359 4.25637 4.27099 4.28844 4.29489 4.30162 4.31237 4.32033 4.32909 4.33728 4.34684 4.34844 4.36073 4.36881 4.37929 4.38534 4.39288 4.40480 4.40628 4.43243 4.44032 4.45221 4.45861 4.46964 4.47340 4.50482 4.51303 4.51867 4.52944 4.53623 4.54237 4.56079 4.57019 4.58374 4.60443 4.61915 4.63512 4.63963 4.64467 4.65658 4.66128 4.67577 4.68894 4.70185 4.70947 4.71642 4.73253 4.75649 4.76417 4.78217 4.78863 4.81571 4.82001 4.83789 4.88099 4.89877 4.94332 4.97473 4.99137 5.04778 5.09262 5.09811 5.11849 5.14137 5.15002 5.16299 5.16636 5.19980 5.20938 5.21885 5.23414 5.23994 5.25794 5.26800 5.27399 5.29105 5.30046 5.31205 5.37394 5.38501 5.39589 5.40605 5.42816 5.44214 5.49894 5.51055 5.53595 5.54715 5.56907 5.58819 5.62347 5.64156 5.65972 5.69328 5.69679 5.71696 5.73167 5.77192 5.78458 5.79908 5.81791 5.83298 5.85124 5.85208 5.88011 5.90688 5.92371 5.96954 5.97782 5.99795 6.01104 6.04468 6.09127 6.17255 6.27421 6.31196 6.39209 6.40402 6.41235 6.55034 6.58170 6.64589 6.81749 6.92579 7.00068 7.01803 7.05176 7.11278 7.12319 7.12749 7.12792 7.14069 7.18021 7.19477 7.19870 7.21744 7.24359 7.28168 7.29656 7.30000 7.31136 7.32116 7.32945 7.34854 7.35283 7.37167 7.37543 7.40234 7.40621 7.40871 7.43134 7.43621 7.45229 7.47469 7.49134 7.50990 7.52058 7.54104 7.56589 7.58220 7.61124 7.62315 7.65396 7.66380 7.66813 7.70047 7.74597 7.76341 7.80494 7.85402 7.88454 7.91826 7.93571 7.94144 7.96960 7.97943 7.99610 8.01467 8.02495 8.03712 8.12067 8.14086 8.16547 8.24746 8.27038 8.28027 8.30090 8.31509 8.35278 8.36963 8.40309 8.45267 8.45983 8.47855 8.48644 8.52867 8.53510 8.63645 8.79974 9.35877 10.07939 10.12626 10.21491 10.47249 10.54206 10.54964 10.60876 10.68039 10.72622 10.78593 10.82936 11.06763 11.10906 11.31276 11.42699 11.52962 12.24828 14.42434 14.42901 14.48050 14.49647 14.56611 14.72048 14.90712 15.03811 15.08722 15.11987 23.97249 24.02452 24.28183 24.42730 24.48323 24.49090 24.63106 24.93321 24.94809 25.14069 25.25107 25.32615 25.40745 25.76063 26.07851 26.23192 26.95740 27.02929 27.30112 28.35425 28.51521 36.09804 36.22755 36.30017 50.26589 50.51164 216.08515 216.14493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.447990 -0.362181 -0.796672 -0.647383 -0.838513 -0.298063 -0.730358 -0.324174 -0.233222 0.071951 -0.040185 0.723983 1.167950 -0.210088 -0.225263 0.910062 -0.610106 -0.204493 1.164444 -0.258597 0.254228 -0.241643 0.161584 0.142589 0.132324 0.173248 0.164964 0.156825 0.174926 0.149501 0.167613 0.152684 0.166475 0.199177 0.234401 -0.00000 -4.8882 4.2590 -1.7225 6.7083 -119.7015 -134.8003 -145.4530 -1.9302 0.7183 3.7937 13.6168 -1.4821 -12.1347 -1.9302 0.7183 3.7937 -178.8501 9.8276 -0.8354 16.8089 17.7557 -14.1941 3.4022 25.7424 4.3365 -11.7553 -7942.7612 -2819.9220 -768.1050 -29.9830 -56.3408 10.5026 42.8366 13.8242 52.7556 -1802.0191 -1519.1772 -543.5597 -67.9268 -14.2134 1.3094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-16T00:00:00.000 0 Single Point azafenidin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.8456886 RMSD=8.668e-09 Dipole=1.8964289,-1.7070009,-0.6747612 Quadrupole=10.0754223,-1.0564772,-9.0189452,-1.6137375,-0.5612247,-2.8185532 PG=C01 [X(C15H13Cl2N3O2)] 0 0.1912977832 3.1102002463 -0.1226624601 0 -4.8063598133 1.0604776986 -0.1893652726 0 1.7532909664 1.067018072 1.8993041333 0 -3.4767199713 -1.5143786393 -0.4005709713 0 3.1458264959 -0.0648435816 0.3875639885 0 1.0684976439 0.1698323884 -0.1755354107 0 1.6723379749 -0.5685991515 -1.1919438198 0 5.446996213 -0.8882430144 0.4583910522 0 5.3830247668 -0.9055926494 -1.0764903012 0 4.440514189 0.107333091 1.039811905 0 4.0030356111 -1.3933836153 -1.5520494391 0 2.9121396298 -0.6733881238 -0.8237884674 0 1.9490446101 0.4840071081 0.852574894 0 -0.3219220233 0.4115395774 -0.1893898427 0 -1.1872089209 -0.681217904 -0.2782013979 0 -0.8452598646 1.7035351333 -0.1249061247 0 -2.5677140698 -0.5076049787 -0.2964830314 0 -2.2260604427 1.888372185 -0.108813306 0 -3.0777591099 0.7985107695 -0.1923102927 0 -3.0176868788 -2.8559731896 -0.5901831293 0 -2.4450796046 -3.4548810354 0.6143142049 0 -1.981725741 -3.9502914317 1.605448237 0 5.2346652414 -1.892475538 0.8426326915 0 6.447530545 -0.6163482179 0.8031839178 0 6.1609948291 -1.5550371197 -1.4842178271 0 5.5730851332 0.1028573191 -1.4616368947 0 4.2991676098 -0.0247804876 2.113815056 0 4.7791818686 1.1363140988 0.8767247049 0 3.9064968013 -2.4665667196 -1.3489614483 0 3.8678617751 -1.2587610463 -2.6267073163 0 -0.7442676126 -1.6655824479 -0.3122949269 0 -2.6365836692 2.8868980125 -0.0526868736 0 -3.9107534761 -3.4067569163 -0.8898306211 0 -2.3017377404 -2.8993549345 -1.4199871331 0 -1.5737099964 -4.3812219023 2.4875430047