Gaussian 16 GINC-GALAPAGAR DAVIDVAR Optimization Terbuthylazine/ CONF4 octanol EM64L-G16RevC.01 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C9H16ClN5)] C1[X(C9H16ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 213.5827999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5491,1.5705,-.5716;1.2989,1.4158,-.5486;.2123,-.495,.1653;-.9713,1.4322,-.5425;-1.0046,-2.3154,.8508;-2.1602,-.4711,.1754;2.6881,.9978,-.3285;3.0317,-.2481,-1.1427;3.5501,2.1597,-.8165;2.958,.7638,1.157;.1722,.7507,-.294;-.967,-1.0678,.3847;.1525,-3.1542,1.0761;-2.0492,.7474,-.2791;.6689,-3.8302,-.1828;2.8147,-.0968,-2.2009;4.0965,-.4669,-1.05;2.4822,-1.1236,-.8037;3.3328,3.0781,-.2674;3.3949,2.3532,-1.8795;4.6053,1.9302,-.6716;2.364,-.0575,1.5547;4.0098,.5179,1.3116;2.7353,1.6587,1.7403;1.1553,2.3587,-.8779;.941,-2.5601,1.5376;-.1416,-3.9065,1.8075;-1.9204,-2.7243,.9504;.9915,-3.1005,-.9255;1.5248,-4.4631,.0556;-.0969,-4.4612,-.6358; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4923937/Gau-29045.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4923937/" chk=/home/davidvar/Almacen/Triazines/Terbuthylazine/gaussian/octanol/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Terbuthylazine/ CONF4 octanol 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.7358 1.4673 1.3329 1.0091 1.3283 1.3293 1.3542 1.3039 1.3323 1.4468 1.008 1.3504 1.3052 1.5275 1.5268 1.5278 1.0908 1.0911 1.0878 1.0919 1.0916 1.0895 1.0889 1.0912 1.0912 1.5194 1.0897 1.0897 1.09 1.0908 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 129.0159 116.7331 114.1006 115.7473 113.3706 125.0888 116.1078 118.4298 113.0377 111.4298 105.6566 110.899 108.8642 110.7058 109.1194 111.0512 109.7453 112.1317 107.719 108.2708 107.7663 111.5274 111.4622 110.1208 108.1942 107.6435 107.7346 111.98 110.0384 110.9856 107.7013 108.1773 107.8055 120.5624 115.317 124.1199 119.0919 124.604 116.3031 113.6265 109.1816 106.7947 110.3368 109.9133 106.7034 115.5475 115.3334 129.1191 111.5443 110.1057 111.2763 107.763 108.1861 107.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 61.5046 179.5862 -62.306 -123.256 -5.1745 112.9334 -3.6429 176.6388 -178.9854 1.2964 -179.9321 -0.2397 -179.7381 -0.1257 -179.9243 0.3687 179.7618 -0.158 -3.7494 176.6065 -176.5923 3.7636 -81.3168 42.3118 157.3275 91.3741 -144.9972 -29.9815 0.3076 179.9297 179.9242 -0.1558 54.4938 173.4827 -66.7837 -61.6405 57.3484 177.0819 178.4138 -62.5974 57.1362 59.7188 -61.3285 179.159 179.5033 58.456 -61.0565 -59.5728 179.3799 59.8674 63.9542 -176.2949 -57.0519 -60.2696 59.4813 178.7243 179.9376 -60.3115 58.9315 61.6477 -178.7614 -59.2716 -61.3495 58.2414 177.7311 -178.755 -59.1641 60.3257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 434 A 685 449 1150.5194494004 31 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= 434 RedAO= T EigKep= 9.78D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00377 0.00403 0.00412 0.00510 0.00963 0.01122 0.01680 0.02443 0.02547 0.02564 0.02583 0.02589 0.02879 0.03190 0.04256 0.04791 0.05054 0.05364 0.05530 0.05556 0.05559 0.05635 0.05698 0.05708 0.05728 0.05748 0.05755 0.06305 0.09703 0.12981 0.14637 0.15139 0.15443 0.15816 0.15934 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16030 0.16079 0.16149 0.18151 0.21961 0.22069 0.23459 0.25000 0.25002 0.25041 0.25594 0.28059 0.28952 0.29672 0.30081 0.30447 0.32322 0.34603 0.34638 0.34676 0.34683 0.34703 0.34722 0.34727 0.34796 0.34824 0.34859 0.34885 0.34989 0.35346 0.36813 0.38265 0.39103 0.46191 0.46619 0.50646 0.53087 0.55910 0.59046 0.59359 0.60876 0.65386 0.65543 -6.58884425e-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 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 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 3.35545 2.80764 2.53580 1.91037 2.52961 2.53129 2.58982 2.47772 2.53596 2.76245 1.90937 2.58176 2.48169 2.90394 2.90006 2.90388 2.06694 2.06660 2.05987 2.06826 2.06818 2.06355 2.06040 2.06661 2.06691 2.88717 2.06182 2.06333 2.06472 2.06796 2.06733 2.25244 2.03794 1.99275 2.01928 1.97429 2.17787 2.02541 2.07140 1.96790 1.93100 1.84187 1.92874 1.91258 1.93402 1.91342 1.92981 1.91238 1.94115 1.89024 1.89644 1.89271 1.93844 1.93806 1.91646 1.89538 1.88675 1.88726 1.94044 1.91375 1.92977 1.89212 1.89620 1.89045 2.10378 2.01278 2.16661 2.07662 2.17586 2.03068 1.97571 1.89222 1.86218 1.92698 1.92666 1.87633 2.01107 2.00971 2.26241 1.93551 1.91968 1.93517 1.88947 1.89325 1.88945 1.06432 3.13167 -1.08433 -2.08904 -0.02168 2.04550 -0.01002 3.13603 -3.14010 0.00595 3.14074 -0.00572 -3.12985 0.00451 3.14050 0.00354 -3.13945 0.00021 -0.07526 3.07297 -3.07467 0.07356 -1.40987 0.73442 2.75065 1.58610 -2.55281 -0.53657 -0.00127 3.13326 3.13840 -0.00127 0.98438 3.06659 -1.12423 -1.03944 1.04278 3.13514 3.12997 -1.07100 1.02136 1.05333 -1.05771 3.13920 3.13294 1.02190 -1.06436 -1.02406 -3.13510 1.06181 1.11053 -3.08059 -0.99729 -1.03637 1.05570 3.13900 3.13353 -1.05758 1.02572 1.06301 -3.13067 -1.04141 -1.06190 1.02760 3.11686 -3.13413 -1.04463 1.04463 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00021 -0.00004 0.00007 0.00000 0.00004 0.00005 -0.00004 0.00008 0.00006 0.00000 0.00000 -0.00003 0.00008 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00002 -0.00011 -0.00004 -0.00003 -0.00003 0.00005 -0.00004 0.00001 -0.00003 -0.00004 0.00002 -0.00000 0.00004 -0.00003 -0.00005 -0.00003 0.00004 0.00001 0.00006 -0.00003 -0.00004 -0.00004 0.00002 0.00004 0.00005 -0.00006 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00006 -0.00004 0.00010 -0.00004 0.00009 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00007 0.00009 0.00010 0.00017 0.00019 0.00020 0.00022 -0.00004 0.00012 -0.00014 -0.00022 0.00006 0.00001 -0.00006 0.00021 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0.00003 0.00000 0.00001 0.00005 -0.00005 0.00004 -0.00006 0.00002 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00006 -0.00002 0.00003 -0.00010 -0.00006 -0.00001 0.00004 0.00007 0.00009 0.00011 -0.00003 -0.00006 -0.00013 0.00014 -0.00007 -0.00004 -0.00003 0.00008 0.00003 -0.00022 0.00024 -0.00002 0.00004 0.00002 0.00007 -0.00017 -0.00019 -0.00014 -0.00011 0.00016 0.00010 -0.00001 0.00013 0.00013 0.00011 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00002 -0.00000 0.00001 0.00006 0.00004 0.00004 -0.00001 -0.00004 -0.00003 -0.00011 -0.00012 -0.00012 -0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00007 -0.00008 -0.00008 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 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-0.00023 -0.00021 -0.00001 -0.00001 0.00000 0.00006 0.00006 0.00008 -0.00005 -0.00004 -0.00003 3.35537 2.80771 2.53580 1.91036 2.52962 2.53131 2.58979 2.47773 2.53597 2.76252 1.90937 2.58173 2.48170 2.90392 2.90007 2.90386 2.06693 2.06659 2.05986 2.06825 2.06817 2.06356 2.06040 2.06661 2.06689 2.88718 2.06180 2.06331 2.06470 2.06795 2.06732 2.25242 2.03797 1.99274 2.01923 1.97426 2.17785 2.02539 2.07141 1.96789 1.93099 1.84198 1.92867 1.91258 1.93398 1.91345 1.92976 1.91233 1.94111 1.89029 1.89648 1.89277 1.93840 1.93803 1.91646 1.89542 1.88675 1.88728 1.94036 1.91373 1.92972 1.89216 1.89625 1.89050 2.10372 2.01279 2.16667 2.07661 2.17589 2.03066 1.97567 1.89219 1.86217 1.92698 1.92667 1.87641 2.01106 2.00971 2.26242 1.93545 1.91967 1.93514 1.88951 1.89328 1.88949 1.06433 3.13174 -1.08421 -2.08896 -0.02156 2.04568 -0.00976 3.13606 -3.13989 0.00592 3.14049 -0.00571 -3.12997 0.00459 3.14064 0.00344 -3.13952 0.00034 -0.07525 3.07280 -3.07442 0.07362 -1.40988 0.73436 2.75067 1.58584 -2.55311 -0.53681 -0.00134 3.13340 3.13855 -0.00132 0.98438 3.06659 -1.12422 -1.03956 1.04264 3.13502 3.12984 -1.07114 1.02124 1.05322 -1.05782 3.13909 3.13289 1.02185 -1.06443 -1.02416 -3.13520 1.06171 1.11019 -3.08093 -0.99761 -1.03661 1.05546 3.13878 3.13331 -1.05781 1.02551 1.06300 -3.13068 -1.04141 -1.06184 1.02766 3.11694 -3.13418 -1.04467 1.04460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001091 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.864535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.7756 1.4857 1.3419 1.0109 1.3386 1.3395 1.3705 1.3112 1.342 1.4618 1.0104 1.3662 1.3133 1.5367 1.5346 1.5367 1.0938 1.0936 1.09 1.0945 1.0944 1.092 1.0903 1.0936 1.0938 1.5278 1.0911 1.0919 1.0926 1.0943 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 129.0553 116.7654 114.1764 115.6964 113.1185 124.7827 116.0474 118.6825 112.7524 110.638 105.5314 110.5088 109.583 110.8112 109.631 110.57 109.5711 111.2197 108.303 108.6579 108.4441 111.0644 111.0426 109.8048 108.5973 108.1027 108.1318 111.1788 109.6498 110.5674 108.4105 108.6445 108.3147 120.5377 115.3239 124.1378 118.9815 124.6678 116.3495 113.2 108.4164 106.6951 110.4075 110.3896 107.5055 115.2255 115.1481 129.6263 110.8967 109.9897 110.8773 108.2588 108.4751 108.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 60.981 179.4318 -62.1276 -119.6931 -1.2424 117.1983 -0.5742 179.6812 -179.9144 0.3409 179.9514 -0.3275 -179.3271 0.2584 179.9371 0.2029 -179.8773 0.0121 -4.3121 176.0683 -176.1659 4.2145 -80.7794 42.0789 157.6006 90.8767 -146.265 -30.7433 -0.073 179.5224 179.8169 -0.0725 56.4009 175.7028 -64.4139 -59.5553 59.7467 179.63 179.3341 -61.364 58.5194 60.3511 -60.6026 179.8631 179.5045 58.5508 -60.9836 -58.6745 -179.6282 60.8374 63.6285 -176.5047 -57.1403 -59.3795 60.4873 179.8517 179.5382 -60.595 58.7694 60.9061 -179.3744 -59.6686 -60.8424 58.8771 178.5829 -179.5722 -59.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0298172747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5491,1.5705,-.5716;1.2989,1.4157,-.5486;.2123,-.495,.1653;-.9713,1.4322,-.5425;-1.0046,-2.3154,.8508;-2.1602,-.4711,.1754;2.6881,.9978,-.3285;3.0317,-.2481,-1.1427;3.5501,2.1597,-.8165;2.958,.7638,1.157;.1722,.7507,-.294;-.9671,-1.0678,.3847;.1525,-3.1542,1.0761;-2.0492,.7474,-.2791;.6689,-3.8303,-.1828;2.8147,-.0968,-2.2009;4.0966,-.4669,-1.05;2.4822,-1.1236,-.8037;3.3328,3.0781,-.2674;3.3949,2.3532,-1.8795;4.6053,1.9302,-.6716;2.364,-.0575,1.5547;4.0098,.5178,1.3116;2.7353,1.6587,1.7403;1.1553,2.3587,-.8779;.941,-2.5601,1.5376;-.1416,-3.9065,1.8074;-1.9205,-2.7243,.9504;.9915,-3.1005,-.9255;1.5248,-4.4631,.0556;-.0969,-4.4612,-.6358; 0.000000 4.850529 0.000000 4.354046 2.311140 0.000000 2.581701 2.270245 2.369803 0.000000 4.857798 4.602738 2.294386 3.998305 0.000000 2.579809 4.006208 2.372634 2.356149 2.278802 0.000000 6.268169 1.467315 2.932913 3.691285 5.099345 5.090935 0.000000 6.851310 2.474659 3.117795 4.382618 4.953654 5.361229 1.527471 0.000000 7.127898 2.386097 4.376382 4.587799 6.599323 6.364998 1.526838 2.484456 0.000000 6.780982 2.467106 3.179186 4.332950 5.027606 5.355813 1.527814 2.513489 2.488686 0.000000 3.820648 1.332884 1.328281 1.354161 3.477904 2.674540 2.528248 3.145552 3.697160 3.141074 0.000000 3.813475 3.489061 1.329301 2.666413 1.332288 1.350379 4.258571 4.358274 5.680199 4.399698 2.250646 0.000000 6.224128 4.983742 2.811419 4.991724 1.446780 3.654955 5.063660 4.653769 6.585016 4.819509 4.138263 2.466621 0.000000 1.735771 3.424747 2.618277 1.303903 3.427598 1.305250 4.744151 5.248991 5.799660 5.209111 2.221427 2.215113 4.680409 0.000000 6.863760 5.296336 3.384268 5.523835 2.482695 4.406354 5.235302 4.397256 6.676996 5.304749 4.609115 3.260265 1.519408 5.324658 0.000000 6.777401 2.704767 3.539801 4.407043 5.368635 5.526045 2.172562 1.090809 2.747531 3.469354 3.367131 4.682971 5.212852 5.297508 4.755661 0.000000 7.926953 3.409237 4.070045 5.435746 5.749016 6.375646 2.156319 1.091082 2.692948 2.771552 4.177897 5.297124 5.224643 6.311819 4.879850 1.762037 0.000000 6.609753 2.813086 2.546851 4.304263 4.039213 4.789187 2.183660 1.087780 3.452576 2.762739 3.018069 3.648651 3.617222 4.930427 3.316582 1.765538 1.760122 0.000000 7.051681 2.641817 4.763608 4.616269 7.010850 6.554845 2.178740 3.452550 1.091875 2.743196 3.925175 6.008524 7.124586 5.864992 7.404619 3.753177 3.709798 4.320280 0.000000 7.109363 2.654005 4.735302 4.658310 6.971798 6.561955 2.177738 2.727985 1.091621 3.455068 3.932961 5.988086 7.041326 5.897321 6.967471 2.538192 3.022212 3.752155 1.768659 0.000000 8.162993 3.348485 5.087308 5.600304 7.198104 7.228829 2.159351 2.728196 1.089520 2.723516 4.602882 6.415207 6.980825 6.770200 6.994038 3.107000 2.479500 3.721597 1.760789 1.761607 0.000000 6.491269 2.780068 2.598407 4.212078 4.115827 4.747811 2.182948 2.785305 3.456242 1.088900 2.979070 3.672223 3.835167 4.846331 4.486147 3.782775 3.154965 2.590834 3.753773 4.320733 3.732417 0.000000 7.860836 3.408216 4.094088 5.393108 5.777835 6.351263 2.160433 2.750835 2.726874 1.091212 4.166522 5.304987 5.330839 6.268584 5.683412 3.760863 2.560178 3.082624 3.083270 3.732353 2.506472 1.760403 0.000000 6.696794 2.713191 3.672192 4.359084 5.529068 5.563371 2.172336 3.469183 2.729887 1.091196 3.395966 4.793636 5.502294 5.272591 6.172259 4.315233 3.762565 3.778486 2.530356 3.744450 3.063975 1.765716 1.763425 0.000000 4.779823 1.009122 3.181446 2.343809 5.431451 4.484440 2.122141 3.222816 2.403910 3.151884 1.973164 4.223734 5.934289 3.636452 6.246874 3.245549 4.082283 3.727287 2.373114 2.453401 3.482670 3.635519 4.041226 3.137156 0.000000 6.455406 4.504188 2.584355 4.891031 2.077674 3.979576 4.381026 4.110974 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5.530638 5.397709 4.224379 2.153578 6.327278 1.090800 5.081417 4.879144 3.578775 7.761621 7.328360 7.133895 4.728713 5.706425 6.463755 6.895339 2.481633 2.481036 3.961522 1.761663 0.000000 6.950060 6.041025 4.058006 5.958593 2.763758 4.564627 6.136029 5.272086 7.561025 6.312421 5.229964 3.648735 2.168172 5.573837 1.090714 5.474978 5.806099 4.221320 8.290874 7.757317 7.934805 5.499625 6.741526 7.149800 6.938148 3.068322 2.505771 2.976237 1.766328 1.762864 0.000000 C9H16ClN5 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 0 213.5827999999999 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5.495277 0.000000 6.952372 6.026190 3.819666 5.932831 2.060626 4.343292 6.082771 5.733183 7.608814 5.613654 5.146538 3.301063 1.091867 5.483670 2.165369 6.384029 6.184670 4.700287 8.078025 8.135642 7.957198 4.552047 6.058743 6.210296 6.972734 1.760478 0.000000 4.897363 5.488605 3.201145 4.549886 1.010395 2.414126 6.101424 5.959275 7.591849 6.007067 4.269600 2.003146 2.139077 3.711007 3.048183 6.345512 6.743278 5.015758 7.952615 7.926646 8.224365 5.068809 6.775839 6.435010 6.252848 2.938424 2.322840 0.000000 6.552963 4.548631 2.916494 4.957765 2.780393 4.244417 4.466076 3.516750 5.868210 4.737317 3.982825 3.097646 2.172293 4.941368 1.092601 3.822664 4.036876 2.456112 6.639447 6.081989 6.204164 4.041486 5.138577 5.649789 5.463828 2.520168 3.075586 3.477597 0.000000 7.969191 5.925204 4.184358 6.454929 3.430121 5.460535 5.586740 4.652829 6.989422 5.447205 5.408205 4.236648 2.162149 6.350434 1.094319 5.174679 4.846590 3.610912 7.744990 7.370701 7.128592 4.613267 5.610365 6.370077 6.904788 2.495070 2.501376 3.983010 1.772154 0.000000 7.004824 6.069383 4.069092 5.989346 2.771433 4.582731 6.146265 5.287023 7.593326 6.259104 5.251282 3.657244 2.173092 5.596258 1.093983 5.563411 5.776252 4.216939 8.306090 7.815885 7.951125 5.408649 6.677749 7.089897 6.964229 3.076001 2.514506 2.980192 1.774297 1.773262 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6652,-1.8012,-.1626;-1.2331,-1.496,-.0718;-.0796,.51,.1798;1.057,-1.5773,-.1037;1.2022,2.4153,.4324;2.3149,.4213,.1486;-2.626,-.9866,.0155;-2.9063,.0196,-1.1117;-3.5255,-2.2178,-.1585;-2.8816,-.3508,1.3909;-.0781,-.8175,.008;1.1267,1.0883,.2473;.0529,3.3173,.4806;2.159,-.8716,-.0212;-.47,3.7004,-.9029;-2.7119,-.4332,-2.0882;-3.9559,.3249,-1.0775;-2.2849,.9093,-1.0099;-3.3391,-2.9554,.6282;-3.3572,-2.6932,-1.1298;-4.5747,-1.9202,-.1031;-2.2483,.5234,1.5446;-3.9267,-.037,1.4625;-2.6834,-1.0709,2.1899;-1.1199,-2.4924,-.2001;-.7347,2.8411,1.0665;.375,4.2071,1.0253;2.1307,2.8134,.4165;-.8019,2.8164,-1.4526;-1.3199,4.3829,-.8058;.3067,4.2014,-1.4882; 0.5923774 0.3897261 0.2542881 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= 447 447 447 447 447 MxSgAt= 31 MxSgA2= 31. 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= 434 RedAO= T EigKep= 1.06D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 -2.23322755e+00 1.38051969e+00 1.47076236e-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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014530290 0.008160470 -0.002982123 0.001799510 0.006094148 -0.002581271 0.010055671 -0.005549846 0.002060533 -0.001603192 0.011253212 -0.004365263 -0.004230180 -0.005669401 0.003000712 -0.011257621 -0.004713121 0.001704584 0.005857573 -0.000435286 0.000226669 0.001129871 -0.005490101 -0.002504240 0.003258411 0.004062067 -0.001550054 0.000758040 -0.001695944 0.005833498 0.002488466 -0.000489327 0.000222541 0.001547418 -0.001734781 0.000591799 0.005027324 -0.004026391 0.004208297 0.001634937 -0.000650529 0.000347100 0.001980017 -0.001482513 -0.003438245 -0.000893719 0.001012415 -0.001899178 0.001907169 0.000182292 0.000578817 -0.001696319 -0.000455959 0.001022287 -0.000949978 0.001361649 0.001372185 -0.000914518 -0.000134269 -0.001956447 0.001544257 -0.000747504 0.000395943 -0.001502166 -0.001058857 -0.000593960 0.001839029 -0.000302553 -0.000419852 -0.000706817 0.001929068 0.000394139 -0.000263665 0.001323023 -0.000472610 0.000558217 0.001656991 -0.000063777 -0.000765953 -0.001386038 0.001217576 -0.001951699 -0.000569845 0.000133080 0.000080020 0.001965241 -0.000846992 0.001958892 -0.001380355 0.000940302 -0.002158707 -0.001027958 -0.000576049 0.014530290 0.003484305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1086.85569877027 -1086.85570130336 -0.000002533089 -1086.85570131546 -0.000000012101 -1086.85570133150 -0.000000016045 -1086.85570133336 -0.000000001856 -1086.85570133349 -0.000000000127 -1086.85570133355 -0.000000000064 -1086.85570133 7 1.082991699656e+03 -4.835234951276e+03 1.523510179159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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) PT11606.500S 2023-03-13T15:38:01.000 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.390149 -0.238208 -0.257723 -0.018156 -0.311148 -0.114781 -0.208792 -0.406834 -0.484432 -0.414812 0.058223 0.098181 -0.146247 -0.428730 -0.436693 0.152799 0.150978 0.158310 0.161943 0.163310 0.164465 0.154449 0.152467 0.153878 0.376069 0.165320 0.164406 0.345832 0.150032 0.154764 0.150982 -0.00000 -101.55685 -14.34272 -14.33979 -14.31573 -14.31556 -14.30632 -10.30502 -10.29181 -10.29110 -10.22417 -10.20455 -10.15855 -10.15665 -10.15218 -10.15182 -9.47188 -7.23619 -7.22709 -7.22620 -1.04498 -0.97578 -0.95341 -0.89616 -0.88291 -0.83947 -0.79682 -0.75852 -0.69477 -0.68633 -0.67138 -0.66114 -0.62056 -0.59228 -0.56421 -0.54893 -0.49482 -0.48665 -0.47781 -0.46705 -0.44837 -0.44461 -0.43641 -0.42803 -0.41756 -0.40164 -0.39197 -0.38358 -0.37572 -0.37223 -0.37117 -0.36547 -0.36197 -0.34866 -0.33781 -0.33449 -0.32854 -0.30591 -0.28650 -0.27437 -0.25251 -0.24564 -0.02842 -0.01506 0.00117 0.00925 0.01454 0.01932 0.02380 0.03558 0.03945 0.04421 0.04536 0.05361 0.05466 0.06250 0.06689 0.07002 0.07365 0.07871 0.08144 0.08370 0.08963 0.09586 0.10481 0.10700 0.10890 0.11059 0.11599 0.12016 0.12662 0.12822 0.13101 0.13832 0.14487 0.14873 0.15657 0.15782 0.16197 0.16672 0.17393 0.17752 0.17865 0.18230 0.18469 0.19080 0.19387 0.19765 0.19955 0.20565 0.20836 0.21432 0.21942 0.22578 0.22782 0.22851 0.23566 0.23722 0.23838 0.24409 0.24861 0.25029 0.25590 0.26093 0.26433 0.26856 0.27373 0.27936 0.28001 0.28388 0.28530 0.29280 0.29917 0.30467 0.30602 0.31348 0.31812 0.32161 0.32444 0.33394 0.33572 0.34340 0.35043 0.35842 0.35989 0.36218 0.37431 0.38548 0.39583 0.40226 0.40639 0.41266 0.42667 0.43519 0.44358 0.45498 0.46092 0.46835 0.47445 0.48538 0.50119 0.50748 0.51354 0.51449 0.51813 0.54182 0.54835 0.55527 0.57350 0.57909 0.58909 0.59276 0.60724 0.61591 0.62023 0.62626 0.63742 0.64176 0.64759 0.65360 0.65750 0.67882 0.68293 0.68686 0.69382 0.70023 0.70477 0.71688 0.72265 0.72957 0.73131 0.74062 0.75124 0.76413 0.77106 0.78085 0.78775 0.79399 0.80761 0.82456 0.83244 0.84672 0.85035 0.85826 0.86920 0.87185 0.88776 0.89220 0.90342 0.90477 0.91825 0.93023 0.93205 0.93341 0.94124 0.95050 0.95731 0.97845 0.98383 1.00464 1.00690 1.01537 1.03076 1.03649 1.03976 1.05600 1.07537 1.11029 1.12109 1.13657 1.16195 1.17196 1.17456 1.18432 1.20851 1.21965 1.24357 1.25982 1.28817 1.29471 1.30646 1.32221 1.35846 1.38437 1.38623 1.39466 1.40386 1.41706 1.42495 1.44580 1.45976 1.46517 1.47364 1.48604 1.49396 1.50553 1.52732 1.53823 1.54103 1.55373 1.55900 1.56998 1.57905 1.58910 1.59144 1.60212 1.62481 1.64486 1.65860 1.66435 1.66629 1.67843 1.68295 1.69301 1.70329 1.70915 1.71890 1.73612 1.75014 1.75778 1.77162 1.77988 1.78407 1.78787 1.80386 1.80855 1.84088 1.85426 1.86290 1.90030 1.92706 1.93628 1.93970 1.94857 1.96889 1.99267 1.99466 2.03097 2.04561 2.05533 2.08430 2.09866 2.12103 2.13751 2.15204 2.15569 2.17425 2.18133 2.19914 2.21539 2.22429 2.23343 2.23691 2.29840 2.31663 2.33080 2.33544 2.34342 2.35791 2.37336 2.41942 2.43027 2.43630 2.44172 2.46281 2.47167 2.49010 2.49147 2.49771 2.51985 2.52189 2.53243 2.53555 2.54281 2.55100 2.55422 2.57541 2.58605 2.59739 2.60345 2.60511 2.61488 2.63379 2.64102 2.65174 2.65580 2.67301 2.70934 2.72178 2.72583 2.72687 2.73345 2.74438 2.76012 2.76344 2.78995 2.81046 2.82312 2.83053 2.84273 2.87138 2.88052 2.88657 2.89755 2.90482 2.93459 2.94267 2.95638 2.97862 2.98984 3.00657 3.06434 3.07830 3.09378 3.17756 3.22695 3.24979 3.27785 3.29326 3.31766 3.45250 3.47935 3.55173 3.61146 3.62943 3.64601 3.69318 3.74985 3.77933 3.79028 3.80153 3.81105 3.82539 3.82936 3.85604 3.86447 3.88138 3.91346 3.92616 3.93345 3.94652 3.95767 3.97123 4.23166 4.28360 4.30414 4.34341 4.46716 4.46957 4.78400 4.80081 4.85972 4.88223 5.14360 5.25930 5.32856 9.78458 23.75945 23.81152 23.86523 23.88495 23.90489 23.97508 23.98094 23.98450 23.99903 25.82833 26.15654 26.64262 35.50340 35.61980 35.67776 35.72699 35.75145 215.77777 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.389003 -0.249075 -0.241144 -0.012783 -0.309208 -0.111770 -0.193286 -0.409325 -0.485387 -0.416722 0.035761 0.083403 -0.150651 -0.429286 -0.439839 0.153904 0.152747 0.158763 0.163370 0.163874 0.165604 0.155736 0.153042 0.154558 0.379261 0.166917 0.166602 0.345278 0.152107 0.156272 0.152274 -0.00000 -2.41168450e+00 1.42836429e+00 1.16102314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1299 3.6305 0.2951 7.1305 -103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728 -7.0526 10.5362 -3.4835 12.7868 0.6193 1.3728 -61.2317 54.1629 -0.2247 -3.1274 7.7371 0.9745 2.6530 -1.6622 7.7237 -0.5045 -3294.6330 -2010.4821 -374.7543 40.7364 -4.3609 90.1365 34.0937 -0.0356 5.7186 -878.6865 -619.5172 -431.4147 6.2540 7.0391 3.4794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1086.8557013 5.594E-9 1.101E-5 -5.7848325,7.3446392,-1.5598067,8.769531,-2.5092772,-3.3601977 C01 [X(C9H16Cl1N5)] 2.4521193 -1.2941933 0.4267333 0.000012848 -0.000000793 0.000015294 -0.000031242 -0.000010620 0.000015765 0.000021261 0.000003840 0.000007364 0.000003272 0.000002050 0.000018724 -0.000024667 0.000019281 0.000002046 0.000007046 0.000004475 0.000005663 0.000029737 0.000006345 -0.000006162 -0.000000559 -0.000016657 -0.000006748 0.000008859 0.000006881 -0.000008127 -0.000003906 -0.000002923 0.000008924 -0.000017395 0.000002816 -0.000031490 -0.000011660 0.000010471 0.000015352 0.000033579 -0.000018355 0.000023178 -0.000000598 -0.000002286 -0.000013260 0.000001010 -0.000009133 -0.000021925 -0.000003328 0.000005963 0.000006383 -0.000004827 0.000006775 -0.000000547 -0.000000804 0.000008379 -0.000000137 0.000003355 -0.000008350 0.000000500 0.000000433 -0.000005132 0.000006673 0.000002776 -0.000000818 -0.000000428 -0.000002369 -0.000003390 -0.000007910 -0.000001816 -0.000004635 -0.000008043 0.000004796 -0.000004973 -0.000009385 -0.000000395 -0.000001790 0.000011042 -0.000007977 -0.000000657 -0.000012593 -0.000003345 0.000001969 -0.000010408 0.000002307 0.000000887 -0.000007770 -0.000006738 0.000001792 0.000006674 -0.000006945 0.000002717 -0.000002891 -0.000002707 0.000005870 0.000004242 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3913,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7406,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; Gaussian 16 GINC-GALAPAGAR DAVIDVAR Optimization Terbuthylazine/ CONF4 octanol EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3914,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7405,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; Optimization Terbuthylazine/ CONF4 octanol 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Terbuthylazine/gaussian/octanol/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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.7756 1.4857 1.3419 1.0109 1.3386 1.3395 1.3705 1.3112 1.342 1.4618 1.0104 1.3662 1.3133 1.5367 1.5346 1.5367 1.0938 1.0936 1.09 1.0945 1.0944 1.092 1.0903 1.0936 1.0938 1.5278 1.0911 1.0919 1.0926 1.0943 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 129.0553 116.7654 114.1764 115.6964 113.1185 124.7827 116.0474 118.6825 112.7524 110.638 105.5314 110.5088 109.583 110.8112 109.631 110.57 109.5711 111.2197 108.303 108.6579 108.4441 111.0644 111.0426 109.8048 108.5973 108.1027 108.1318 111.1788 109.6498 110.5674 108.4105 108.6445 108.3147 120.5377 115.3239 124.1378 118.9815 124.6678 116.3495 113.2 108.4164 106.6951 110.4075 110.3896 107.5055 115.2255 115.1481 129.6263 110.8967 109.9897 110.8773 108.2588 108.4751 108.2578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 60.981 179.4318 -62.1276 -119.6931 -1.2424 117.1983 -0.5742 179.6812 -179.9144 0.3409 179.9514 -0.3275 -179.3271 0.2584 179.9371 0.2029 -179.8773 0.0121 -4.3121 176.0683 -176.1659 4.2145 -80.7794 42.0789 157.6006 90.8767 -146.265 -30.7433 -0.073 179.5224 179.8169 -0.0725 56.4009 175.7028 -64.4139 -59.5553 59.7467 179.63 179.3341 -61.364 58.5194 60.3511 -60.6026 179.8631 179.5045 58.5508 -60.9836 -58.6745 -179.6282 60.8374 63.6285 -176.5047 -57.1403 -59.3795 60.4873 179.8517 179.5382 -60.595 58.7694 60.9061 -179.3744 -59.6686 -60.8424 58.8771 178.5829 -179.5722 -59.8528 59.8531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00219 0.00258 0.00281 0.00334 0.00418 0.00454 0.00725 0.01347 0.01527 0.02131 0.02342 0.02425 0.04294 0.04396 0.04447 0.04459 0.04492 0.04510 0.04511 0.04644 0.04664 0.04725 0.04782 0.05243 0.05625 0.05705 0.06079 0.07346 0.08378 0.11372 0.12000 0.12076 0.12161 0.12465 0.12760 0.12773 0.12904 0.13301 0.13451 0.14222 0.14684 0.14801 0.15078 0.15221 0.16052 0.17342 0.18348 0.18415 0.19937 0.21948 0.22292 0.22793 0.25057 0.25841 0.26726 0.27195 0.27303 0.28255 0.28593 0.30646 0.32893 0.33056 0.33180 0.33198 0.33258 0.33366 0.33417 0.33571 0.33583 0.33617 0.34080 0.34156 0.34449 0.34594 0.34773 0.35552 0.38063 0.39712 0.41881 0.46386 0.46589 0.48335 0.52986 0.56399 0.58960 0.62469 Angle between quadratic step and forces= 75.17 degrees. 1 2 0.00038977 0.00000016 0.00000009 0.00000003 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 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 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 3.35545 2.80764 2.53580 1.91037 2.52961 2.53129 2.58982 2.47772 2.53596 2.76245 1.90937 2.58176 2.48169 2.90394 2.90006 2.90388 2.06694 2.06660 2.05987 2.06826 2.06818 2.06355 2.06040 2.06661 2.06691 2.88717 2.06182 2.06333 2.06472 2.06796 2.06733 2.25244 2.03794 1.99275 2.01928 1.97429 2.17787 2.02541 2.07140 1.96790 1.93100 1.84187 1.92874 1.91258 1.93402 1.91342 1.92981 1.91238 1.94115 1.89024 1.89644 1.89271 1.93844 1.93806 1.91646 1.89538 1.88675 1.88726 1.94044 1.91375 1.92977 1.89212 1.89620 1.89045 2.10378 2.01278 2.16661 2.07662 2.17586 2.03068 1.97571 1.89222 1.86218 1.92698 1.92666 1.87633 2.01107 2.00971 2.26241 1.93551 1.91968 1.93517 1.88947 1.89325 1.88945 1.06432 3.13167 -1.08433 -2.08904 -0.02168 2.04550 -0.01002 3.13603 -3.14010 0.00595 3.14074 -0.00572 -3.12985 0.00451 3.14050 0.00354 -3.13945 0.00021 -0.07526 3.07297 -3.07467 0.07356 -1.40987 0.73442 2.75065 1.58610 -2.55281 -0.53657 -0.00127 3.13326 3.13840 -0.00127 0.98438 3.06659 -1.12423 -1.03944 1.04278 3.13514 3.12997 -1.07100 1.02136 1.05333 -1.05771 3.13920 3.13294 1.02190 -1.06436 -1.02406 -3.13510 1.06181 1.11053 -3.08059 -0.99729 -1.03637 1.05570 3.13900 3.13353 -1.05758 1.02572 1.06301 -3.13067 -1.04141 -1.06190 1.02760 3.11686 -3.13413 -1.04463 1.04463 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00010 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00011 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 -0.00006 0.00001 -0.00003 0.00008 -0.00010 0.00001 -0.00001 0.00006 -0.00005 -0.00007 -0.00002 0.00004 0.00004 0.00007 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00008 -0.00002 -0.00004 0.00004 0.00006 0.00005 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00009 -0.00001 0.00003 0.00003 0.00012 0.00000 0.00000 -0.00001 -0.00008 -0.00000 -0.00004 0.00004 0.00006 0.00003 -0.00007 -0.00003 0.00004 -0.00033 -0.00029 -0.00022 0.00015 -0.00005 0.00041 0.00021 -0.00019 0.00003 0.00006 0.00009 0.00008 -0.00013 -0.00004 0.00014 -0.00052 -0.00055 0.00078 0.00075 -0.00000 -0.00008 0.00001 -0.00134 -0.00141 -0.00132 -0.00008 -0.00006 0.00014 -0.00004 -0.00009 -0.00012 -0.00010 -0.00018 -0.00020 -0.00018 -0.00025 -0.00028 -0.00025 -0.00016 -0.00019 -0.00020 -0.00015 -0.00018 -0.00019 -0.00012 -0.00015 -0.00016 -0.00051 -0.00053 -0.00050 -0.00039 -0.00041 -0.00038 -0.00043 -0.00045 -0.00043 -0.00000 -0.00000 0.00001 0.00014 0.00014 0.00015 -0.00004 -0.00004 -0.00003 -0.00008 0.00010 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00011 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 -0.00006 0.00001 -0.00003 0.00008 -0.00010 0.00001 -0.00001 0.00006 -0.00005 -0.00007 -0.00002 0.00004 0.00004 0.00007 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00008 -0.00002 -0.00004 0.00004 0.00006 0.00005 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00009 -0.00001 0.00003 0.00003 0.00012 0.00000 0.00000 -0.00001 -0.00008 -0.00000 -0.00004 0.00004 0.00006 0.00003 -0.00007 -0.00003 0.00004 -0.00033 -0.00029 -0.00022 0.00015 -0.00005 0.00041 0.00021 -0.00019 0.00003 0.00006 0.00009 0.00008 -0.00013 -0.00004 0.00014 -0.00052 -0.00055 0.00078 0.00075 -0.00000 -0.00008 0.00001 -0.00134 -0.00141 -0.00132 -0.00008 -0.00006 0.00014 -0.00004 -0.00009 -0.00012 -0.00010 -0.00018 -0.00020 -0.00018 -0.00025 -0.00028 -0.00025 -0.00016 -0.00019 -0.00020 -0.00015 -0.00018 -0.00019 -0.00012 -0.00015 -0.00016 -0.00051 -0.00053 -0.00050 -0.00039 -0.00041 -0.00038 -0.00043 -0.00045 -0.00043 -0.00000 -0.00000 0.00001 0.00014 0.00014 0.00015 -0.00004 -0.00004 -0.00003 3.35537 2.80774 2.53578 1.91036 2.52963 2.53130 2.58978 2.47771 2.53597 2.76256 1.90937 2.58173 2.48168 2.90393 2.90005 2.90386 2.06692 2.06658 2.05985 2.06824 2.06816 2.06356 2.06039 2.06660 2.06689 2.88719 2.06177 2.06331 2.06470 2.06795 2.06731 2.25243 2.03794 1.99276 2.01925 1.97428 2.17782 2.02536 2.07134 1.96791 1.93097 1.84195 1.92864 1.91259 1.93401 1.91348 1.92976 1.91231 1.94113 1.89028 1.89648 1.89277 1.93842 1.93804 1.91645 1.89542 1.88673 1.88728 1.94035 1.91373 1.92973 1.89216 1.89627 1.89049 2.10372 2.01281 2.16664 2.07663 2.17587 2.03067 1.97564 1.89214 1.86218 1.92700 1.92669 1.87644 2.01107 2.00972 2.26240 1.93544 1.91968 1.93513 1.88951 1.89330 1.88948 1.06425 3.13165 -1.08429 -2.08937 -0.02197 2.04527 -0.00987 3.13598 -3.13969 0.00616 3.14055 -0.00569 -3.12979 0.00460 3.14057 0.00341 -3.13949 0.00035 -0.07578 3.07242 -3.07390 0.07431 -1.40987 0.73433 2.75066 1.58476 -2.55422 -0.53789 -0.00136 3.13320 3.13854 -0.00131 0.98429 3.06647 -1.12433 -1.03961 1.04257 3.13496 3.12972 -1.07128 1.02110 1.05316 -1.05791 3.13900 3.13279 1.02173 -1.06455 -1.02419 -3.13526 1.06165 1.11002 -3.08111 -0.99779 -1.03676 1.05530 3.13862 3.13310 -1.05803 1.02529 1.06301 -3.13068 -1.04141 -1.06176 1.02774 3.11701 -3.13417 -1.04467 1.04460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001593 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.251046e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.7756 1.4857 1.3419 1.0109 1.3386 1.3395 1.3705 1.3112 1.342 1.4618 1.0104 1.3662 1.3133 1.5367 1.5346 1.5367 1.0938 1.0936 1.09 1.0945 1.0944 1.092 1.0903 1.0936 1.0938 1.5278 1.0911 1.0919 1.0926 1.0943 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 129.0553 116.7654 114.1764 115.6964 113.1185 124.7827 116.0474 118.6825 112.7524 110.638 105.5314 110.5088 109.583 110.8112 109.631 110.57 109.5711 111.2197 108.303 108.6579 108.4441 111.0644 111.0426 109.8048 108.5973 108.1027 108.1318 111.1788 109.6498 110.5674 108.4105 108.6445 108.3147 120.5377 115.3239 124.1378 118.9815 124.6678 116.3495 113.2 108.4164 106.6951 110.4075 110.3896 107.5055 115.2255 115.1481 129.6263 110.8967 109.9897 110.8773 108.2588 108.4751 108.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 60.981 179.4318 -62.1276 -119.6931 -1.2424 117.1983 -0.5742 179.6812 -179.9144 0.3409 179.9514 -0.3275 -179.3271 0.2584 179.9371 0.2029 -179.8773 0.0121 -4.3121 176.0683 -176.1659 4.2145 -80.7794 42.0789 157.6006 90.8767 -146.265 -30.7433 -0.073 179.5224 179.8169 -0.0725 56.4009 175.7028 -64.4139 -59.5553 59.7467 179.63 179.3341 -61.364 58.5194 60.3511 -60.6026 179.8631 179.5045 58.5508 -60.9836 -58.6745 -179.6282 60.8374 63.6285 -176.5047 -57.1403 -59.3795 60.4873 179.8517 179.5382 -60.595 58.7694 60.9061 -179.3744 -59.6686 -60.8424 58.8771 178.5829 -179.5722 -59.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1141.9148455584 31 31 31 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 -0.0298827787 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.908629 0.000000 4.413927 2.327645 0.000000 2.618469 2.291742 2.393555 0.000000 4.919266 4.635019 2.310214 4.031036 0.000000 2.619038 4.038901 2.396390 2.374889 2.301067 0.000000 6.346247 1.485739 2.958186 3.731987 5.138291 5.139303 0.000000 6.884866 2.485620 3.146225 4.390211 5.000404 5.386202 1.536699 0.000000 7.202773 2.404915 4.407855 4.627368 6.645733 6.416310 1.534645 2.509472 0.000000 6.883120 2.483655 3.171535 4.387553 5.024665 5.398400 1.536668 2.529971 2.510187 0.000000 3.874173 1.341887 1.338613 1.370472 3.502941 2.698315 2.553511 3.154887 3.724623 3.160636 0.000000 3.867966 3.514148 1.339499 2.689503 1.341972 1.366206 4.294403 4.387998 5.721701 4.409677 2.267399 0.000000 6.297759 5.012688 2.826475 5.030579 1.461828 3.689750 5.090802 4.708229 6.621946 4.784816 4.163822 2.485162 0.000000 1.775627 3.449417 2.638306 1.311152 3.453257 1.313252 4.786511 5.257454 5.843306 5.260457 2.237936 2.231355 4.715356 0.000000 6.922119 5.317532 3.391646 5.551972 2.496170 4.428808 5.240212 4.419050 6.701858 5.243038 4.625490 3.270392 1.527826 5.347180 0.000000 6.800543 2.717063 3.600338 4.410405 5.457862 5.567999 2.176903 1.093779 2.751318 3.484184 3.388018 4.743915 5.320668 5.309461 4.849577 0.000000 7.964845 3.426530 4.079279 5.449372 5.766785 6.390280 2.164086 1.093596 2.737678 2.775594 4.185774 5.307617 5.239510 6.319740 4.855518 1.773017 0.000000 6.593034 2.787822 2.537299 4.262885 4.063024 4.768468 2.182244 1.090039 3.470218 2.776307 2.981242 3.640255 3.672231 4.888442 3.331007 1.774087 1.771559 0.000000 7.142741 2.656196 4.778592 4.664894 7.036144 6.603062 2.181833 3.473505 1.094478 2.752343 3.948374 6.036642 7.132675 5.915527 7.407888 3.759452 3.748411 4.327949 0.000000 7.144634 2.657958 4.766390 4.667276 7.023266 6.596012 2.181529 2.750092 1.094436 3.473825 3.945303 6.025127 7.095699 5.914024 7.019007 2.538187 3.077405 3.760659 1.777550 0.000000 8.240996 3.368591 5.117791 5.642140 7.242682 7.280978 2.164058 2.750192 1.091984 2.749885 4.631155 6.456026 7.013341 6.815333 7.005714 3.101865 2.524505 3.751258 1.770036 1.770328 0.000000 6.579314 2.778699 2.562400 4.249068 4.089295 4.773040 2.181914 2.782550 3.470680 1.090315 2.978034 3.659620 3.772730 4.880736 4.387043 3.785092 3.135406 2.583760 3.759235 4.327667 3.754748 0.000000 7.961849 3.426170 4.092042 5.446404 5.777629 6.394878 2.165070 2.769643 2.746742 1.093604 4.187688 5.317941 5.296479 6.319329 5.613592 3.773606 2.565866 3.115158 3.091727 3.755039 2.533290 1.771416 0.000000 6.809741 2.720185 3.649622 4.416787 5.508256 5.601502 2.176829 3.484180 2.745829 1.093761 3.407720 4.790968 5.446627 5.327058 6.101689 4.325446 3.774099 3.784073 2.533838 3.755869 3.091293 1.774149 1.773139 0.000000 4.834946 1.010923 3.200131 2.363406 5.466050 4.517614 2.140601 3.214372 2.421557 3.197039 1.983372 4.250744 5.965837 3.661973 6.266340 3.215493 4.092641 3.685678 2.413594 2.431092 3.503181 3.662198 4.083058 3.190153 0.000000 6.513109 4.511577 2.578601 4.909322 2.082097 3.999793 4.396865 4.173873 5.905986 3.860302 3.864817 2.684820 1.091068 4.831207 2.164995 4.958071 4.615606 3.232071 6.369812 6.506134 6.227611 2.809105 4.316108 4.512547 5.495277 0.000000 6.952372 6.026190 3.819666 5.932831 2.060626 4.343292 6.082771 5.733183 7.608814 5.613654 5.146538 3.301063 1.091867 5.483670 2.165369 6.384029 6.184670 4.700287 8.078025 8.135642 7.957198 4.552047 6.058743 6.210296 6.972734 1.760478 0.000000 4.897363 5.488605 3.201145 4.549886 1.010395 2.414126 6.101424 5.959275 7.591849 6.007067 4.269600 2.003146 2.139077 3.711007 3.048183 6.345512 6.743278 5.015758 7.952615 7.926646 8.224365 5.068809 6.775839 6.435010 6.252848 2.938424 2.322840 0.000000 6.552963 4.548631 2.916494 4.957765 2.780393 4.244417 4.466076 3.516750 5.868210 4.737317 3.982825 3.097646 2.172293 4.941368 1.092601 3.822664 4.036876 2.456112 6.639447 6.081989 6.204164 4.041486 5.138577 5.649789 5.463828 2.520168 3.075586 3.477597 0.000000 7.969191 5.925204 4.184358 6.454929 3.430121 5.460535 5.586740 4.652829 6.989422 5.447205 5.408205 4.236648 2.162149 6.350434 1.094319 5.174679 4.846590 3.610912 7.744990 7.370701 7.128592 4.613267 5.610365 6.370077 6.904788 2.495070 2.501376 3.983010 1.772154 0.000000 7.004824 6.069383 4.069092 5.989346 2.771433 4.582731 6.146265 5.287023 7.593326 6.259104 5.251282 3.657244 2.173092 5.596258 1.093983 5.563411 5.776252 4.216939 8.306090 7.815885 7.951125 5.408649 6.677749 7.089897 6.964229 3.076001 2.514506 2.980192 1.774297 1.773262 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6652,-1.8012,-.1626;-1.2331,-1.496,-.0718;-.0796,.51,.1798;1.057,-1.5773,-.1037;1.2022,2.4153,.4324;2.3149,.4213,.1486;-2.626,-.9866,.0155;-2.9063,.0196,-1.1117;-3.5255,-2.2178,-.1585;-2.8816,-.3508,1.3909;-.0781,-.8175,.008;1.1267,1.0883,.2473;.0529,3.3173,.4806;2.159,-.8716,-.0212;-.47,3.7004,-.9029;-2.7119,-.4332,-2.0882;-3.9559,.3249,-1.0775;-2.2849,.9093,-1.0099;-3.3391,-2.9554,.6282;-3.3572,-2.6932,-1.1298;-4.5747,-1.9202,-.1031;-2.2483,.5234,1.5446;-3.9267,-.037,1.4625;-2.6834,-1.0709,2.1899;-1.1199,-2.4924,-.2001;-.7347,2.8411,1.0665;.375,4.2071,1.0253;2.1307,2.8134,.4165;-.8019,2.8164,-1.4526;-1.3199,4.3829,-.8058;.3067,4.2014,-1.4882; 0.5923774 0.3897261 0.2542881 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= 434 RedAO= T EigKep= 1.06D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85570133357 -1086.85570133 1 1.082991697303e+03 -4.835234947523e+03 1.523510177759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4500834404. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.37D-14 1.04D-09 XBig12= 1.73D+02 5.98D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.37D-14 1.04D-09 XBig12= 2.80D+01 7.32D-01. 93 vectors produced by pass 2 Test12= 2.37D-14 1.04D-09 XBig12= 2.76D-01 6.52D-02. 93 vectors produced by pass 3 Test12= 2.37D-14 1.04D-09 XBig12= 1.23D-03 4.88D-03. 93 vectors produced by pass 4 Test12= 2.37D-14 1.04D-09 XBig12= 4.32D-06 3.08D-04. 73 vectors produced by pass 5 Test12= 2.37D-14 1.04D-09 XBig12= 8.09D-09 9.92D-06. 26 vectors produced by pass 6 Test12= 2.37D-14 1.04D-09 XBig12= 9.92D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.04D-09 XBig12= 1.25D-14 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 567 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.034 1.544 246.974 0.403 8.413 153.704 261.994 6.247 266.595 0.122 12.191 167.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12224.500S 2023-03-13T16:03:32.000 -101.55685 -14.34272 -14.33979 -14.31573 -14.31556 -14.30632 -10.30502 -10.29181 -10.29110 -10.22417 -10.20455 -10.15855 -10.15665 -10.15218 -10.15182 -9.47188 -7.23619 -7.22709 -7.22620 -1.04498 -0.97578 -0.95341 -0.89616 -0.88291 -0.83947 -0.79682 -0.75852 -0.69477 -0.68633 -0.67138 -0.66114 -0.62056 -0.59228 -0.56421 -0.54893 -0.49482 -0.48665 -0.47781 -0.46705 -0.44837 -0.44461 -0.43641 -0.42803 -0.41756 -0.40164 -0.39197 -0.38358 -0.37572 -0.37223 -0.37117 -0.36547 -0.36197 -0.34866 -0.33781 -0.33449 -0.32854 -0.30591 -0.28650 -0.27437 -0.25251 -0.24564 -0.02842 -0.01506 0.00117 0.00925 0.01454 0.01932 0.02380 0.03558 0.03945 0.04421 0.04536 0.05361 0.05466 0.06250 0.06689 0.07002 0.07365 0.07871 0.08144 0.08370 0.08963 0.09586 0.10481 0.10700 0.10890 0.11059 0.11599 0.12016 0.12662 0.12822 0.13101 0.13832 0.14487 0.14873 0.15657 0.15782 0.16197 0.16672 0.17393 0.17752 0.17865 0.18230 0.18469 0.19080 0.19387 0.19765 0.19955 0.20565 0.20836 0.21432 0.21942 0.22578 0.22782 0.22851 0.23566 0.23722 0.23838 0.24409 0.24861 0.25029 0.25590 0.26093 0.26433 0.26856 0.27373 0.27936 0.28001 0.28388 0.28530 0.29280 0.29917 0.30467 0.30602 0.31348 0.31812 0.32161 0.32444 0.33394 0.33572 0.34340 0.35043 0.35842 0.35989 0.36218 0.37431 0.38548 0.39583 0.40226 0.40639 0.41266 0.42667 0.43519 0.44358 0.45498 0.46092 0.46835 0.47445 0.48538 0.50119 0.50748 0.51354 0.51449 0.51813 0.54182 0.54835 0.55527 0.57350 0.57909 0.58909 0.59276 0.60725 0.61591 0.62023 0.62626 0.63742 0.64176 0.64759 0.65360 0.65750 0.67882 0.68293 0.68686 0.69382 0.70023 0.70477 0.71688 0.72265 0.72957 0.73131 0.74062 0.75124 0.76413 0.77106 0.78085 0.78775 0.79399 0.80761 0.82456 0.83244 0.84672 0.85035 0.85826 0.86920 0.87185 0.88776 0.89220 0.90342 0.90477 0.91825 0.93023 0.93205 0.93341 0.94124 0.95050 0.95731 0.97845 0.98383 1.00464 1.00690 1.01537 1.03076 1.03649 1.03976 1.05600 1.07537 1.11029 1.12109 1.13657 1.16195 1.17196 1.17456 1.18432 1.20851 1.21965 1.24357 1.25982 1.28817 1.29471 1.30646 1.32221 1.35846 1.38437 1.38623 1.39466 1.40386 1.41706 1.42495 1.44580 1.45976 1.46517 1.47364 1.48604 1.49396 1.50553 1.52732 1.53823 1.54103 1.55373 1.55900 1.56998 1.57905 1.58910 1.59144 1.60212 1.62481 1.64486 1.65860 1.66435 1.66629 1.67843 1.68295 1.69301 1.70329 1.70915 1.71890 1.73612 1.75014 1.75778 1.77162 1.77988 1.78407 1.78787 1.80386 1.80855 1.84088 1.85426 1.86290 1.90030 1.92706 1.93628 1.93970 1.94857 1.96889 1.99267 1.99466 2.03097 2.04561 2.05533 2.08430 2.09866 2.12103 2.13751 2.15204 2.15569 2.17425 2.18133 2.19914 2.21539 2.22429 2.23343 2.23691 2.29840 2.31663 2.33080 2.33544 2.34342 2.35791 2.37336 2.41942 2.43027 2.43630 2.44172 2.46281 2.47167 2.49010 2.49147 2.49771 2.51985 2.52189 2.53243 2.53555 2.54281 2.55100 2.55422 2.57541 2.58605 2.59739 2.60345 2.60511 2.61488 2.63379 2.64102 2.65174 2.65580 2.67301 2.70934 2.72178 2.72583 2.72687 2.73345 2.74438 2.76012 2.76344 2.78995 2.81046 2.82312 2.83053 2.84273 2.87138 2.88052 2.88657 2.89755 2.90482 2.93459 2.94267 2.95638 2.97862 2.98984 3.00657 3.06434 3.07830 3.09378 3.17756 3.22695 3.24979 3.27785 3.29326 3.31766 3.45250 3.47935 3.55173 3.61146 3.62943 3.64601 3.69318 3.74985 3.77933 3.79028 3.80153 3.81105 3.82539 3.82936 3.85604 3.86447 3.88138 3.91346 3.92616 3.93345 3.94652 3.95767 3.97123 4.23166 4.28360 4.30414 4.34341 4.46716 4.46957 4.78400 4.80081 4.85972 4.88223 5.14360 5.25930 5.32856 9.78458 23.75945 23.81152 23.86523 23.88495 23.90489 23.97508 23.98094 23.98450 23.99903 25.82833 26.15654 26.64262 35.50340 35.61980 35.67776 35.72699 35.75145 215.77777 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.389003 -0.249075 -0.241145 -0.012784 -0.309207 -0.111769 -0.193286 -0.409325 -0.485387 -0.416722 0.035761 0.083403 -0.150651 -0.429286 -0.439839 0.153904 0.152747 0.158763 0.163370 0.163874 0.165604 0.155735 0.153042 0.154557 0.379261 0.166917 0.166602 0.345278 0.152107 0.156272 0.152274 -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 Cl N N N N N C C C C C C C C C 0.389003 0.130186 -0.241145 -0.012784 0.036070 -0.111769 -0.193286 0.056088 0.007462 0.046613 0.035761 0.083403 0.182868 -0.429286 0.020815 0.00000 -2.41168198e+00 1.42836768e+00 1.16103641e-01 2.52033872e+02 1.54406361e+00 2.46974396e+02 4.03366713e-01 8.41315490e+00 1.53704298e+02 -0.0009 -0.0004 0.0012 6.1878 8.8825 13.6525 41.8164 59.8310 64.5086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8116 59.8137 64.4697 74.0430 106.5044 172.6354 173.2397 179.3475 190.1537 215.6867 224.5907 250.4691 268.8216 302.4884 316.1196 331.1655 364.2856 400.3394 430.7545 436.3267 477.5806 495.1606 513.8293 527.4033 543.0394 650.7545 671.5006 708.2653 742.0810 778.1915 807.0948 816.0038 862.2920 922.2586 933.2489 936.2123 966.4808 975.3380 993.2414 1055.4368 1059.6356 1070.4968 1098.2367 1145.8986 1170.8294 1228.7920 1238.0979 1245.0228 1262.9068 1288.9035 1335.2196 1378.8657 1396.5539 1400.1648 1405.3241 1413.7445 1421.7053 1429.9632 1468.3121 1472.3965 1479.0534 1482.2426 1483.9267 1486.0609 1492.2145 1496.1843 1510.1384 1544.7744 1551.8679 1605.9052 1615.5467 3021.8105 3025.2036 3027.9360 3033.9266 3062.8283 3085.2887 3087.0450 3091.6540 3093.4563 3097.3880 3108.3008 3115.1427 3120.1957 3126.0138 3604.0278 3614.9679 3.0844 3.8217 3.3373 3.5977 3.0350 7.3755 9.0093 2.4129 2.4945 2.5536 1.4490 1.3720 1.2191 1.0541 2.6458 3.4203 2.5084 3.0236 5.2054 3.3977 3.2825 1.1386 1.0760 3.4100 4.0831 3.4705 12.0929 6.6322 10.8167 3.8443 1.3506 9.8833 3.6716 2.3420 1.7196 1.7890 3.5465 1.2016 4.9896 1.3855 2.0008 1.9401 2.0796 3.7374 2.1756 2.4029 2.9009 2.6869 3.9871 3.6463 1.3151 1.4486 1.2443 1.2396 1.3127 2.1181 1.5106 1.6857 1.0454 1.0701 1.0473 1.0466 1.0440 1.0944 1.1032 1.0519 1.0753 3.4670 2.5394 4.8082 4.8314 1.0364 1.0353 1.0368 1.0379 1.0619 1.1033 1.1026 1.1029 1.1025 1.1004 1.1010 1.1065 1.1007 1.0997 1.0775 1.0781 0.0032 0.0081 0.0082 0.0116 0.0203 0.1295 0.1593 0.0457 0.0531 0.0700 0.0431 0.0507 0.0519 0.0568 0.1558 0.2210 0.1961 0.2855 0.5691 0.3811 0.4411 0.1645 0.1674 0.5588 0.7094 0.8659 3.2127 1.9602 3.5095 1.3716 0.5183 3.8774 1.6085 1.1737 0.8824 0.9239 1.9518 0.6735 2.9002 0.9094 1.3236 1.3099 1.4778 2.8914 1.7572 2.1377 2.6199 2.4539 3.7467 3.5690 1.3814 1.6227 1.4298 1.4318 1.5275 2.4943 1.7989 2.0308 1.3279 1.3669 1.3499 1.3548 1.3545 1.4239 1.4473 1.3873 1.4448 4.8746 3.6032 7.3058 7.4296 5.5759 5.5826 5.6005 5.6287 5.8690 6.1878 6.1910 6.2108 6.2163 6.2201 6.2672 6.3262 6.3137 6.3318 8.2461 8.3006 0.0239 1.6583 2.1088 0.0841 0.7161 0.8552 1.8716 0.9892 5.4167 2.0385 2.5928 4.3990 1.5371 0.2293 5.2533 12.6983 1.5854 4.7607 14.0403 2.8711 17.6127 175.6137 71.2727 10.4902 6.5906 5.0606 2.3511 11.9370 0.2805 16.9498 25.6433 65.4118 81.1430 4.3851 0.0937 3.8603 0.7920 0.1288 131.8249 0.8953 69.3000 74.2410 19.2310 103.4190 11.6791 332.2394 97.1913 23.6830 33.8604 86.2600 80.6867 237.7282 20.2933 18.2993 94.3427 410.7322 78.3650 102.7028 0.1180 86.1580 9.9920 5.5584 2.0786 85.2075 97.3631 6.8610 56.3144 1815.0721 801.4535 763.5234 600.3036 28.5166 27.8141 51.9649 22.6858 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1086.8557013 5.392E-9 1.101E-5 0.2573706 0.2734288 -1086.5822725 -1086.5813284 -1086.6419457 -5.7848198,7.3446316,-1.5598118,8.7695394,-2.5092807,-3.3601961 C01[X(C9H16Cl1N5)] 2.4521168 -1.2941963 0.4267354 -1.08672 0.516709 -0.2038351 0.5235558 -0.3960843 0.0990219 -0.21701 0.1090988 -0.1854393 -2.0536922 -0.6573489 0.208806 -0.8142582 -0.9216907 0.0902444 0.2989482 0.1133967 -0.6564616 -1.3861732 -0.7244032 0.2334801 -0.7117927 -1.9516033 0.5332688 0.2563804 0.5520233 -0.5816654 -2.6764757 -0.3383794 0.0841855 0.0141363 -1.1294727 0.2865301 -0.0418314 0.3013236 -0.4258461 -0.5608121 0.0569328 0.0887269 0.1343496 -2.0307166 0.42059 0.0454856 0.7114198 -0.8299694 -1.4723612 0.6550735 -0.2367469 0.2911481 -2.1532932 0.6467977 -0.1333878 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3913,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7406,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; Gaussian 16 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3914,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7405,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; oldchk=/home/davidvar/Almacen/Triazines/Terbuthylazine/gaussian/octanol/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Terbuthylazine/ CONF4 octanol 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1141.9148455584 31 31 31 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 -0.0298827787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.908629 0.000000 4.413927 2.327645 0.000000 2.618469 2.291742 2.393555 0.000000 4.919266 4.635019 2.310214 4.031036 0.000000 2.619038 4.038901 2.396390 2.374889 2.301067 0.000000 6.346247 1.485739 2.958186 3.731987 5.138291 5.139303 0.000000 6.884866 2.485620 3.146225 4.390211 5.000404 5.386202 1.536699 0.000000 7.202773 2.404915 4.407855 4.627368 6.645733 6.416310 1.534645 2.509472 0.000000 6.883120 2.483655 3.171535 4.387553 5.024665 5.398400 1.536668 2.529971 2.510187 0.000000 3.874173 1.341887 1.338613 1.370472 3.502941 2.698315 2.553511 3.154887 3.724623 3.160636 0.000000 3.867966 3.514148 1.339499 2.689503 1.341972 1.366206 4.294403 4.387998 5.721701 4.409677 2.267399 0.000000 6.297759 5.012688 2.826475 5.030579 1.461828 3.689750 5.090802 4.708229 6.621946 4.784816 4.163822 2.485162 0.000000 1.775627 3.449417 2.638306 1.311152 3.453257 1.313252 4.786511 5.257454 5.843306 5.260457 2.237936 2.231355 4.715356 0.000000 6.922119 5.317532 3.391646 5.551972 2.496170 4.428808 5.240212 4.419050 6.701858 5.243038 4.625490 3.270392 1.527826 5.347180 0.000000 6.800543 2.717063 3.600338 4.410405 5.457862 5.567999 2.176903 1.093779 2.751318 3.484184 3.388018 4.743915 5.320668 5.309461 4.849577 0.000000 7.964845 3.426530 4.079279 5.449372 5.766785 6.390280 2.164086 1.093596 2.737678 2.775594 4.185774 5.307617 5.239510 6.319740 4.855518 1.773017 0.000000 6.593034 2.787822 2.537299 4.262885 4.063024 4.768468 2.182244 1.090039 3.470218 2.776307 2.981242 3.640255 3.672231 4.888442 3.331007 1.774087 1.771559 0.000000 7.142741 2.656196 4.778592 4.664894 7.036144 6.603062 2.181833 3.473505 1.094478 2.752343 3.948374 6.036642 7.132675 5.915527 7.407888 3.759452 3.748411 4.327949 0.000000 7.144634 2.657958 4.766390 4.667276 7.023266 6.596012 2.181529 2.750092 1.094436 3.473825 3.945303 6.025127 7.095699 5.914024 7.019007 2.538187 3.077405 3.760659 1.777550 0.000000 8.240996 3.368591 5.117791 5.642140 7.242682 7.280978 2.164058 2.750192 1.091984 2.749885 4.631155 6.456026 7.013341 6.815333 7.005714 3.101865 2.524505 3.751258 1.770036 1.770328 0.000000 6.579314 2.778699 2.562400 4.249068 4.089295 4.773040 2.181914 2.782550 3.470680 1.090315 2.978034 3.659620 3.772730 4.880736 4.387043 3.785092 3.135406 2.583760 3.759235 4.327667 3.754748 0.000000 7.961849 3.426170 4.092042 5.446404 5.777629 6.394878 2.165070 2.769643 2.746742 1.093604 4.187688 5.317941 5.296479 6.319329 5.613592 3.773606 2.565866 3.115158 3.091727 3.755039 2.533290 1.771416 0.000000 6.809741 2.720185 3.649622 4.416787 5.508256 5.601502 2.176829 3.484180 2.745829 1.093761 3.407720 4.790968 5.446627 5.327058 6.101689 4.325446 3.774099 3.784073 2.533838 3.755869 3.091293 1.774149 1.773139 0.000000 4.834946 1.010923 3.200131 2.363406 5.466050 4.517614 2.140601 3.214372 2.421557 3.197039 1.983372 4.250744 5.965837 3.661973 6.266340 3.215493 4.092641 3.685678 2.413594 2.431092 3.503181 3.662198 4.083058 3.190153 0.000000 6.513109 4.511577 2.578601 4.909322 2.082097 3.999793 4.396865 4.173873 5.905986 3.860302 3.864817 2.684820 1.091068 4.831207 2.164995 4.958071 4.615606 3.232071 6.369812 6.506134 6.227611 2.809105 4.316108 4.512547 5.495277 0.000000 6.952372 6.026190 3.819666 5.932831 2.060626 4.343292 6.082771 5.733183 7.608814 5.613654 5.146538 3.301063 1.091867 5.483670 2.165369 6.384029 6.184670 4.700287 8.078025 8.135642 7.957198 4.552047 6.058743 6.210296 6.972734 1.760478 0.000000 4.897363 5.488605 3.201145 4.549886 1.010395 2.414126 6.101424 5.959275 7.591849 6.007067 4.269600 2.003146 2.139077 3.711007 3.048183 6.345512 6.743278 5.015758 7.952615 7.926646 8.224365 5.068809 6.775839 6.435010 6.252848 2.938424 2.322840 0.000000 6.552963 4.548631 2.916494 4.957765 2.780393 4.244417 4.466076 3.516750 5.868210 4.737317 3.982825 3.097646 2.172293 4.941368 1.092601 3.822664 4.036876 2.456112 6.639447 6.081989 6.204164 4.041486 5.138577 5.649789 5.463828 2.520168 3.075586 3.477597 0.000000 7.969191 5.925204 4.184358 6.454929 3.430121 5.460535 5.586740 4.652829 6.989422 5.447205 5.408205 4.236648 2.162149 6.350434 1.094319 5.174679 4.846590 3.610912 7.744990 7.370701 7.128592 4.613267 5.610365 6.370077 6.904788 2.495070 2.501376 3.983010 1.772154 0.000000 7.004824 6.069383 4.069092 5.989346 2.771433 4.582731 6.146265 5.287023 7.593326 6.259104 5.251282 3.657244 2.173092 5.596258 1.093983 5.563411 5.776252 4.216939 8.306090 7.815885 7.951125 5.408649 6.677749 7.089897 6.964229 3.076001 2.514506 2.980192 1.774297 1.773262 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6652,-1.8012,-.1626;-1.2331,-1.496,-.0718;-.0796,.51,.1798;1.057,-1.5773,-.1037;1.2022,2.4153,.4324;2.3149,.4213,.1486;-2.626,-.9866,.0155;-2.9063,.0196,-1.1117;-3.5255,-2.2178,-.1585;-2.8816,-.3508,1.3909;-.0781,-.8175,.008;1.1267,1.0883,.2473;.0529,3.3173,.4806;2.159,-.8716,-.0212;-.47,3.7004,-.9029;-2.7119,-.4332,-2.0882;-3.9559,.3249,-1.0775;-2.2849,.9093,-1.0099;-3.3391,-2.9554,.6282;-3.3572,-2.6932,-1.1298;-4.5747,-1.9202,-.1031;-2.2483,.5234,1.5446;-3.9267,-.037,1.4625;-2.6834,-1.0709,2.1899;-1.1199,-2.4924,-.2001;-.7347,2.8411,1.0665;.375,4.2071,1.0253;2.1307,2.8134,.4165;-.8019,2.8164,-1.4526;-1.3199,4.3829,-.8058;.3067,4.2014,-1.4882; 0.5923774 0.3897261 0.2542881 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= 434 RedAO= T EigKep= 1.06D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85570133354 -1086.85570133 1 1.082991699683e+03 -4.835234947159e+03 1.523510175015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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. PT153.500S 2023-03-13T16:03:52.000 -101.55685 -14.34272 -14.33979 -14.31573 -14.31556 -14.30632 -10.30502 -10.29181 -10.29110 -10.22417 -10.20455 -10.15855 -10.15665 -10.15218 -10.15182 -9.47188 -7.23619 -7.22709 -7.22620 -1.04498 -0.97578 -0.95341 -0.89616 -0.88291 -0.83947 -0.79682 -0.75852 -0.69477 -0.68633 -0.67138 -0.66114 -0.62056 -0.59228 -0.56421 -0.54893 -0.49482 -0.48665 -0.47781 -0.46705 -0.44837 -0.44461 -0.43641 -0.42803 -0.41756 -0.40164 -0.39197 -0.38358 -0.37572 -0.37223 -0.37117 -0.36547 -0.36197 -0.34866 -0.33781 -0.33449 -0.32854 -0.30591 -0.28650 -0.27437 -0.25251 -0.24564 -0.02842 -0.01506 0.00117 0.00925 0.01454 0.01932 0.02380 0.03558 0.03945 0.04421 0.04536 0.05361 0.05466 0.06250 0.06689 0.07002 0.07365 0.07871 0.08144 0.08370 0.08963 0.09586 0.10481 0.10700 0.10890 0.11059 0.11599 0.12016 0.12662 0.12822 0.13101 0.13832 0.14487 0.14873 0.15657 0.15782 0.16197 0.16672 0.17393 0.17752 0.17865 0.18230 0.18469 0.19080 0.19387 0.19765 0.19955 0.20565 0.20836 0.21432 0.21942 0.22578 0.22782 0.22851 0.23566 0.23722 0.23838 0.24409 0.24861 0.25029 0.25590 0.26093 0.26433 0.26856 0.27373 0.27936 0.28001 0.28388 0.28530 0.29280 0.29917 0.30467 0.30602 0.31348 0.31812 0.32161 0.32444 0.33394 0.33572 0.34340 0.35043 0.35842 0.35989 0.36218 0.37431 0.38548 0.39583 0.40226 0.40639 0.41266 0.42667 0.43519 0.44358 0.45498 0.46092 0.46835 0.47445 0.48538 0.50119 0.50748 0.51354 0.51449 0.51813 0.54182 0.54835 0.55527 0.57350 0.57909 0.58909 0.59276 0.60725 0.61591 0.62023 0.62626 0.63742 0.64176 0.64759 0.65360 0.65750 0.67882 0.68293 0.68686 0.69382 0.70023 0.70477 0.71688 0.72265 0.72957 0.73131 0.74062 0.75124 0.76413 0.77106 0.78085 0.78775 0.79399 0.80761 0.82456 0.83244 0.84672 0.85035 0.85826 0.86920 0.87185 0.88776 0.89220 0.90342 0.90477 0.91825 0.93023 0.93205 0.93341 0.94124 0.95050 0.95731 0.97845 0.98383 1.00464 1.00690 1.01537 1.03076 1.03649 1.03976 1.05600 1.07537 1.11029 1.12109 1.13657 1.16195 1.17196 1.17456 1.18432 1.20851 1.21965 1.24357 1.25982 1.28817 1.29471 1.30646 1.32221 1.35846 1.38437 1.38623 1.39466 1.40386 1.41706 1.42495 1.44580 1.45976 1.46517 1.47364 1.48604 1.49396 1.50553 1.52732 1.53823 1.54103 1.55373 1.55900 1.56998 1.57905 1.58910 1.59144 1.60212 1.62481 1.64486 1.65860 1.66435 1.66629 1.67843 1.68295 1.69301 1.70329 1.70915 1.71890 1.73612 1.75014 1.75778 1.77162 1.77988 1.78407 1.78787 1.80386 1.80855 1.84088 1.85426 1.86290 1.90030 1.92706 1.93628 1.93970 1.94857 1.96889 1.99267 1.99466 2.03097 2.04561 2.05533 2.08430 2.09866 2.12103 2.13751 2.15204 2.15569 2.17425 2.18133 2.19914 2.21539 2.22429 2.23343 2.23691 2.29840 2.31663 2.33080 2.33544 2.34342 2.35791 2.37336 2.41942 2.43027 2.43630 2.44172 2.46281 2.47167 2.49010 2.49147 2.49771 2.51985 2.52189 2.53243 2.53555 2.54281 2.55100 2.55422 2.57541 2.58605 2.59739 2.60345 2.60511 2.61488 2.63379 2.64102 2.65174 2.65580 2.67301 2.70934 2.72178 2.72583 2.72687 2.73345 2.74438 2.76012 2.76344 2.78995 2.81046 2.82312 2.83053 2.84273 2.87138 2.88052 2.88657 2.89755 2.90482 2.93459 2.94267 2.95638 2.97862 2.98984 3.00657 3.06434 3.07830 3.09378 3.17756 3.22695 3.24979 3.27785 3.29326 3.31766 3.45250 3.47935 3.55173 3.61146 3.62943 3.64601 3.69318 3.74985 3.77933 3.79028 3.80153 3.81105 3.82539 3.82936 3.85604 3.86447 3.88138 3.91346 3.92616 3.93345 3.94652 3.95767 3.97123 4.23166 4.28360 4.30414 4.34341 4.46716 4.46957 4.78400 4.80081 4.85972 4.88223 5.14360 5.25930 5.32856 9.78458 23.75945 23.81152 23.86523 23.88495 23.90489 23.97508 23.98094 23.98450 23.99903 25.82833 26.15654 26.64262 35.50340 35.61980 35.67776 35.72699 35.75145 215.77777 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.389003 -0.249075 -0.241144 -0.012782 -0.309208 -0.111771 -0.193286 -0.409325 -0.485387 -0.416723 0.035761 0.083403 -0.150651 -0.429285 -0.439839 0.153903 0.152747 0.158763 0.163370 0.163874 0.165604 0.155736 0.153042 0.154558 0.379261 0.166917 0.166602 0.345278 0.152107 0.156272 0.152274 -0.00000 -6.1299 3.6305 0.2951 7.1305 -103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728 -7.0527 10.5362 -3.4835 12.7868 0.6193 1.3728 -61.2317 54.1630 -0.2247 -3.1273 7.7371 0.9745 2.6530 -1.6622 7.7237 -0.5045 -3294.6332 -2010.4820 -374.7543 40.7363 -4.3609 90.1364 34.0937 -0.0356 5.7186 -878.6865 -619.5172 -431.4147 6.2540 7.0391 3.4794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR DAVIDVAR 2023-03-13T00:00:00.000 0 Wavefunction Terbuthylazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8557013 RMSD=7.230e-09 Dipole=2.4521214,-1.2941899,0.4267322 Quadrupole=-5.7848427,7.3446462,-1.5598035,8.7695189,-2.5092732,-3.3601981 PG=C01 [X(C9H16Cl1N5)] 0 -3.6032572304 1.5729207527 -0.6588812906 0 1.3017337973 1.4370102174 -0.5276361492 0 0.206910374 -0.4902889156 0.1828656631 0 -0.9896991812 1.4431820159 -0.5647435292 0 -1.0191991314 -2.3229833339 0.8720510803 0 -2.1891626011 -0.4795995345 0.145394396 0 2.7088136172 1.0011708428 -0.3337496484 0 3.0196710028 -0.227929703 -1.2021530685 0 3.5722646263 2.184994675 -0.7899837729 0 2.9811433358 0.7048318624 1.1492773933 0 0.166932105 0.7620329139 -0.2882776711 0 -0.9821609018 -1.0720530958 0.3876026826 0 0.1558767693 -3.1567000746 1.1191405938 0 -2.070749719 0.7439302552 -0.3167578214 0 0.691322676 -3.831331872 -0.1427712789 0 2.8133284776 -0.0165200976 -2.2552821344 0 4.0776281827 -0.4871556041 -1.1047880664 0 2.424245134 -1.0881119225 -0.8959846455 0 3.3635705189 3.077610025 -0.1920157756 0 3.3913496905 2.42040797 -1.8433783598 0 4.6296241438 1.9382410836 -0.6736543277 0 2.3734081793 -0.1286486003 1.5024857385 0 4.0349208466 0.4458234909 1.2850638948 0 2.7611481478 1.582857429 1.7632689024 0 1.159761201 2.3738306519 -0.8800244417 0 0.9285739384 -2.5365744034 1.5761003713 0 -0.1408880119 -3.9069127206 1.8548612733 0 -1.9357243074 -2.7405504468 0.9527824905 0 0.9979419879 -3.087600383 -0.8821115999 0 1.5606361282 -4.4488165098 0.1032793068 0 -0.069744612 -4.4750200966 -0.5935934881 Gaussian 16 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3914,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7405,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; oldchk=/home/davidvar/Almacen/Triazines/Terbuthylazine/gaussian/octanol/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Terbuthylazine/ CONF4 octanol 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1141.9148455584 31 31 31 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 -0.0298827787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.908629 0.000000 4.413927 2.327645 0.000000 2.618469 2.291742 2.393555 0.000000 4.919266 4.635019 2.310214 4.031036 0.000000 2.619038 4.038901 2.396390 2.374889 2.301067 0.000000 6.346247 1.485739 2.958186 3.731987 5.138291 5.139303 0.000000 6.884866 2.485620 3.146225 4.390211 5.000404 5.386202 1.536699 0.000000 7.202773 2.404915 4.407855 4.627368 6.645733 6.416310 1.534645 2.509472 0.000000 6.883120 2.483655 3.171535 4.387553 5.024665 5.398400 1.536668 2.529971 2.510187 0.000000 3.874173 1.341887 1.338613 1.370472 3.502941 2.698315 2.553511 3.154887 3.724623 3.160636 0.000000 3.867966 3.514148 1.339499 2.689503 1.341972 1.366206 4.294403 4.387998 5.721701 4.409677 2.267399 0.000000 6.297759 5.012688 2.826475 5.030579 1.461828 3.689750 5.090802 4.708229 6.621946 4.784816 4.163822 2.485162 0.000000 1.775627 3.449417 2.638306 1.311152 3.453257 1.313252 4.786511 5.257454 5.843306 5.260457 2.237936 2.231355 4.715356 0.000000 6.922119 5.317532 3.391646 5.551972 2.496170 4.428808 5.240212 4.419050 6.701858 5.243038 4.625490 3.270392 1.527826 5.347180 0.000000 6.800543 2.717063 3.600338 4.410405 5.457862 5.567999 2.176903 1.093779 2.751318 3.484184 3.388018 4.743915 5.320668 5.309461 4.849577 0.000000 7.964845 3.426530 4.079279 5.449372 5.766785 6.390280 2.164086 1.093596 2.737678 2.775594 4.185774 5.307617 5.239510 6.319740 4.855518 1.773017 0.000000 6.593034 2.787822 2.537299 4.262885 4.063024 4.768468 2.182244 1.090039 3.470218 2.776307 2.981242 3.640255 3.672231 4.888442 3.331007 1.774087 1.771559 0.000000 7.142741 2.656196 4.778592 4.664894 7.036144 6.603062 2.181833 3.473505 1.094478 2.752343 3.948374 6.036642 7.132675 5.915527 7.407888 3.759452 3.748411 4.327949 0.000000 7.144634 2.657958 4.766390 4.667276 7.023266 6.596012 2.181529 2.750092 1.094436 3.473825 3.945303 6.025127 7.095699 5.914024 7.019007 2.538187 3.077405 3.760659 1.777550 0.000000 8.240996 3.368591 5.117791 5.642140 7.242682 7.280978 2.164058 2.750192 1.091984 2.749885 4.631155 6.456026 7.013341 6.815333 7.005714 3.101865 2.524505 3.751258 1.770036 1.770328 0.000000 6.579314 2.778699 2.562400 4.249068 4.089295 4.773040 2.181914 2.782550 3.470680 1.090315 2.978034 3.659620 3.772730 4.880736 4.387043 3.785092 3.135406 2.583760 3.759235 4.327667 3.754748 0.000000 7.961849 3.426170 4.092042 5.446404 5.777629 6.394878 2.165070 2.769643 2.746742 1.093604 4.187688 5.317941 5.296479 6.319329 5.613592 3.773606 2.565866 3.115158 3.091727 3.755039 2.533290 1.771416 0.000000 6.809741 2.720185 3.649622 4.416787 5.508256 5.601502 2.176829 3.484180 2.745829 1.093761 3.407720 4.790968 5.446627 5.327058 6.101689 4.325446 3.774099 3.784073 2.533838 3.755869 3.091293 1.774149 1.773139 0.000000 4.834946 1.010923 3.200131 2.363406 5.466050 4.517614 2.140601 3.214372 2.421557 3.197039 1.983372 4.250744 5.965837 3.661973 6.266340 3.215493 4.092641 3.685678 2.413594 2.431092 3.503181 3.662198 4.083058 3.190153 0.000000 6.513109 4.511577 2.578601 4.909322 2.082097 3.999793 4.396865 4.173873 5.905986 3.860302 3.864817 2.684820 1.091068 4.831207 2.164995 4.958071 4.615606 3.232071 6.369812 6.506134 6.227611 2.809105 4.316108 4.512547 5.495277 0.000000 6.952372 6.026190 3.819666 5.932831 2.060626 4.343292 6.082771 5.733183 7.608814 5.613654 5.146538 3.301063 1.091867 5.483670 2.165369 6.384029 6.184670 4.700287 8.078025 8.135642 7.957198 4.552047 6.058743 6.210296 6.972734 1.760478 0.000000 4.897363 5.488605 3.201145 4.549886 1.010395 2.414126 6.101424 5.959275 7.591849 6.007067 4.269600 2.003146 2.139077 3.711007 3.048183 6.345512 6.743278 5.015758 7.952615 7.926646 8.224365 5.068809 6.775839 6.435010 6.252848 2.938424 2.322840 0.000000 6.552963 4.548631 2.916494 4.957765 2.780393 4.244417 4.466076 3.516750 5.868210 4.737317 3.982825 3.097646 2.172293 4.941368 1.092601 3.822664 4.036876 2.456112 6.639447 6.081989 6.204164 4.041486 5.138577 5.649789 5.463828 2.520168 3.075586 3.477597 0.000000 7.969191 5.925204 4.184358 6.454929 3.430121 5.460535 5.586740 4.652829 6.989422 5.447205 5.408205 4.236648 2.162149 6.350434 1.094319 5.174679 4.846590 3.610912 7.744990 7.370701 7.128592 4.613267 5.610365 6.370077 6.904788 2.495070 2.501376 3.983010 1.772154 0.000000 7.004824 6.069383 4.069092 5.989346 2.771433 4.582731 6.146265 5.287023 7.593326 6.259104 5.251282 3.657244 2.173092 5.596258 1.093983 5.563411 5.776252 4.216939 8.306090 7.815885 7.951125 5.408649 6.677749 7.089897 6.964229 3.076001 2.514506 2.980192 1.774297 1.773262 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6652,-1.8012,-.1626;-1.2331,-1.496,-.0718;-.0796,.51,.1798;1.057,-1.5773,-.1037;1.2022,2.4153,.4324;2.3149,.4213,.1486;-2.626,-.9866,.0155;-2.9063,.0196,-1.1117;-3.5255,-2.2178,-.1585;-2.8816,-.3508,1.3909;-.0781,-.8175,.008;1.1267,1.0883,.2473;.0529,3.3173,.4806;2.159,-.8716,-.0212;-.47,3.7004,-.9029;-2.7119,-.4332,-2.0882;-3.9559,.3249,-1.0775;-2.2849,.9093,-1.0099;-3.3391,-2.9554,.6282;-3.3572,-2.6932,-1.1298;-4.5747,-1.9202,-.1031;-2.2483,.5234,1.5446;-3.9267,-.037,1.4625;-2.6834,-1.0709,2.1899;-1.1199,-2.4924,-.2001;-.7347,2.8411,1.0665;.375,4.2071,1.0253;2.1307,2.8134,.4165;-.8019,2.8164,-1.4526;-1.3199,4.3829,-.8058;.3067,4.2014,-1.4882; 0.5923774 0.3897261 0.2542881 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= 434 RedAO= T EigKep= 1.06D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85570133354 -1086.85570133 1 1.082991699683e+03 -4.835234947159e+03 1.523510175015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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 5.0439 245.81 0.0508 0.000 60 63 -0.25825 61 62 0.64911 -1086.67034322 2 Singlet-A 5.3676 230.99 0.0039 0.000 59 62 0.35303 60 62 0.57338 61 63 -0.20251 3 Singlet-A 5.4284 228.40 0.0074 0.000 59 62 0.60661 60 62 -0.31891 61 63 0.15301 4 Singlet-A 5.6069 221.13 0.0022 0.000 58 62 0.62352 59 63 0.31640 5 Singlet-A 5.6966 217.65 0.1203 0.000 58 62 -0.28287 59 63 0.47156 60 62 -0.14235 60 63 0.11926 61 63 -0.38564 6 Singlet-A 5.7524 215.53 0.2714 0.000 58 62 -0.13808 59 63 0.36109 60 62 0.19610 60 63 0.15619 61 63 0.51450 7 Singlet-A 5.8304 212.65 0.6143 0.000 59 63 -0.19108 60 63 0.60236 61 62 0.23338 61 64 -0.12889 8 Singlet-A 5.9452 208.54 0.0247 0.000 60 63 0.10256 61 64 0.65280 61 65 0.11236 61 67 -0.11781 9 Singlet-A 6.0521 204.86 0.0004 0.000 61 64 -0.13936 61 65 0.66396 61 67 -0.11506 10 Singlet-A 6.1244 202.44 0.0239 0.000 60 64 0.63968 61 66 -0.21528 PT6039.300S 2023-03-13T16:16:29.000 -101.55685 -14.34272 -14.33979 -14.31573 -14.31556 -14.30632 -10.30502 -10.29181 -10.29110 -10.22417 -10.20455 -10.15855 -10.15665 -10.15218 -10.15182 -9.47188 -7.23619 -7.22709 -7.22620 -1.04498 -0.97578 -0.95341 -0.89616 -0.88291 -0.83947 -0.79682 -0.75852 -0.69477 -0.68633 -0.67138 -0.66114 -0.62056 -0.59228 -0.56421 -0.54893 -0.49482 -0.48665 -0.47781 -0.46705 -0.44837 -0.44461 -0.43641 -0.42803 -0.41756 -0.40164 -0.39197 -0.38358 -0.37572 -0.37223 -0.37117 -0.36547 -0.36197 -0.34866 -0.33781 -0.33449 -0.32854 -0.30591 -0.28650 -0.27437 -0.25251 -0.24564 -0.02842 -0.01506 0.00117 0.00925 0.01454 0.01932 0.02380 0.03558 0.03945 0.04421 0.04536 0.05361 0.05466 0.06250 0.06689 0.07002 0.07365 0.07871 0.08144 0.08370 0.08963 0.09586 0.10481 0.10700 0.10890 0.11059 0.11599 0.12016 0.12662 0.12822 0.13101 0.13832 0.14487 0.14873 0.15657 0.15782 0.16197 0.16672 0.17393 0.17752 0.17865 0.18230 0.18469 0.19080 0.19387 0.19765 0.19955 0.20565 0.20836 0.21432 0.21942 0.22578 0.22782 0.22851 0.23566 0.23722 0.23838 0.24409 0.24861 0.25029 0.25590 0.26093 0.26433 0.26856 0.27373 0.27936 0.28001 0.28388 0.28530 0.29280 0.29917 0.30467 0.30602 0.31348 0.31812 0.32161 0.32444 0.33394 0.33572 0.34340 0.35043 0.35842 0.35989 0.36218 0.37431 0.38548 0.39583 0.40226 0.40639 0.41266 0.42667 0.43519 0.44358 0.45498 0.46092 0.46835 0.47445 0.48538 0.50119 0.50748 0.51354 0.51449 0.51813 0.54182 0.54835 0.55527 0.57350 0.57909 0.58909 0.59276 0.60725 0.61591 0.62023 0.62626 0.63742 0.64176 0.64759 0.65360 0.65750 0.67882 0.68293 0.68686 0.69382 0.70023 0.70477 0.71688 0.72265 0.72957 0.73131 0.74062 0.75124 0.76413 0.77106 0.78085 0.78775 0.79399 0.80761 0.82456 0.83244 0.84672 0.85035 0.85826 0.86920 0.87185 0.88776 0.89220 0.90342 0.90477 0.91825 0.93023 0.93205 0.93341 0.94124 0.95050 0.95731 0.97845 0.98383 1.00464 1.00690 1.01537 1.03076 1.03649 1.03976 1.05600 1.07537 1.11029 1.12109 1.13657 1.16195 1.17196 1.17456 1.18432 1.20851 1.21965 1.24357 1.25982 1.28817 1.29471 1.30646 1.32221 1.35846 1.38437 1.38623 1.39466 1.40386 1.41706 1.42495 1.44580 1.45976 1.46517 1.47364 1.48604 1.49396 1.50553 1.52732 1.53823 1.54103 1.55373 1.55900 1.56998 1.57905 1.58910 1.59144 1.60212 1.62481 1.64486 1.65860 1.66435 1.66629 1.67843 1.68295 1.69301 1.70329 1.70915 1.71890 1.73612 1.75014 1.75778 1.77162 1.77988 1.78407 1.78787 1.80386 1.80855 1.84088 1.85426 1.86290 1.90030 1.92706 1.93628 1.93970 1.94857 1.96889 1.99267 1.99466 2.03097 2.04561 2.05533 2.08430 2.09866 2.12103 2.13751 2.15204 2.15569 2.17425 2.18133 2.19914 2.21539 2.22429 2.23343 2.23691 2.29840 2.31663 2.33080 2.33544 2.34342 2.35791 2.37336 2.41942 2.43027 2.43630 2.44172 2.46281 2.47167 2.49010 2.49147 2.49771 2.51985 2.52189 2.53243 2.53555 2.54281 2.55100 2.55422 2.57541 2.58605 2.59739 2.60345 2.60511 2.61488 2.63379 2.64102 2.65174 2.65580 2.67301 2.70934 2.72178 2.72583 2.72687 2.73345 2.74438 2.76012 2.76344 2.78995 2.81046 2.82312 2.83053 2.84273 2.87138 2.88052 2.88657 2.89755 2.90482 2.93459 2.94267 2.95638 2.97862 2.98984 3.00657 3.06434 3.07830 3.09378 3.17756 3.22695 3.24979 3.27785 3.29326 3.31766 3.45250 3.47935 3.55173 3.61146 3.62943 3.64601 3.69318 3.74985 3.77933 3.79028 3.80153 3.81105 3.82539 3.82936 3.85604 3.86447 3.88138 3.91346 3.92616 3.93345 3.94652 3.95767 3.97123 4.23166 4.28360 4.30414 4.34341 4.46716 4.46957 4.78400 4.80081 4.85972 4.88223 5.14360 5.25930 5.32856 9.78458 23.75945 23.81152 23.86523 23.88495 23.90489 23.97508 23.98094 23.98450 23.99903 25.82833 26.15654 26.64262 35.50340 35.61980 35.67776 35.72699 35.75145 215.77777 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.389003 -0.249075 -0.241144 -0.012782 -0.309208 -0.111771 -0.193286 -0.409325 -0.485387 -0.416723 0.035761 0.083403 -0.150651 -0.429285 -0.439839 0.153903 0.152747 0.158763 0.163370 0.163874 0.165604 0.155736 0.153042 0.154558 0.379261 0.166917 0.166602 0.345278 0.152107 0.156272 0.152274 -0.00000 -6.1299 3.6305 0.2951 7.1305 -103.4337 -85.8448 -99.8645 12.7868 0.6193 1.3728 -7.0527 10.5362 -3.4835 12.7868 0.6193 1.3728 -61.2317 54.1630 -0.2247 -3.1273 7.7371 0.9745 2.6530 -1.6622 7.7237 -0.5045 -3294.6332 -2010.4820 -374.7543 40.7363 -4.3609 90.1364 34.0937 -0.0356 5.7186 -878.6865 -619.5172 -431.4147 6.2540 7.0391 3.4794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR DAVIDVAR 2023-03-13T00:00:00.000 0 Electronic spectrum Terbuthylazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8557013 RMSD=7.233e-09 PG=C01 [X(C9H16Cl1N5)] 0 -3.6032572304 1.5729207527 -0.6588812906 0 1.3017337973 1.4370102174 -0.5276361492 0 0.206910374 -0.4902889156 0.1828656631 0 -0.9896991812 1.4431820159 -0.5647435292 0 -1.0191991314 -2.3229833339 0.8720510803 0 -2.1891626011 -0.4795995345 0.145394396 0 2.7088136172 1.0011708428 -0.3337496484 0 3.0196710028 -0.227929703 -1.2021530685 0 3.5722646263 2.184994675 -0.7899837729 0 2.9811433358 0.7048318624 1.1492773933 0 0.166932105 0.7620329139 -0.2882776711 0 -0.9821609018 -1.0720530958 0.3876026826 0 0.1558767693 -3.1567000746 1.1191405938 0 -2.070749719 0.7439302552 -0.3167578214 0 0.691322676 -3.831331872 -0.1427712789 0 2.8133284776 -0.0165200976 -2.2552821344 0 4.0776281827 -0.4871556041 -1.1047880664 0 2.424245134 -1.0881119225 -0.8959846455 0 3.3635705189 3.077610025 -0.1920157756 0 3.3913496905 2.42040797 -1.8433783598 0 4.6296241438 1.9382410836 -0.6736543277 0 2.3734081793 -0.1286486003 1.5024857385 0 4.0349208466 0.4458234909 1.2850638948 0 2.7611481478 1.582857429 1.7632689024 0 1.159761201 2.3738306519 -0.8800244417 0 0.9285739384 -2.5365744034 1.5761003713 0 -0.1408880119 -3.9069127206 1.8548612733 0 -1.9357243074 -2.7405504468 0.9527824905 0 0.9979419879 -3.087600383 -0.8821115999 0 1.5606361282 -4.4488165098 0.1032793068 0 -0.069744612 -4.4750200966 -0.5935934881 Gaussian 16 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6033,1.5729,-.6589;1.3017,1.437,-.5276;.2069,-.4903,.1829;-.9897,1.4432,-.5647;-1.0192,-2.323,.8721;-2.1892,-.4796,.1454;2.7088,1.0012,-.3337;3.0197,-.2279,-1.2022;3.5723,2.185,-.79;2.9811,.7048,1.1493;.1669,.762,-.2883;-.9822,-1.0721,.3876;.1559,-3.1567,1.1191;-2.0707,.7439,-.3168;.6913,-3.8313,-.1428;2.8133,-.0165,-2.2553;4.0776,-.4872,-1.1048;2.4242,-1.0881,-.896;3.3636,3.0776,-.192;3.3914,2.4204,-1.8434;4.6296,1.9382,-.6737;2.3734,-.1286,1.5025;4.0349,.4458,1.2851;2.7611,1.5829,1.7633;1.1598,2.3738,-.88;.9286,-2.5366,1.5761;-.1409,-3.9069,1.8549;-1.9357,-2.7405,.9528;.9979,-3.0876,-.8821;1.5606,-4.4488,.1033;-.0697,-4.475,-.5936; oldchk=/home/davidvar/Almacen/Triazines/Terbuthylazine/gaussian/octanol/CONF4/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Terbuthylazine/ CONF4 octanol 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 827 A 737 A 737 1063 827 61 61 1141.9148455584 31 31 31 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 -0.0298827787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.908629 0.000000 4.413927 2.327645 0.000000 2.618469 2.291742 2.393555 0.000000 4.919266 4.635019 2.310214 4.031036 0.000000 2.619038 4.038901 2.396390 2.374889 2.301067 0.000000 6.346247 1.485739 2.958186 3.731987 5.138291 5.139303 0.000000 6.884866 2.485620 3.146225 4.390211 5.000404 5.386202 1.536699 0.000000 7.202773 2.404915 4.407855 4.627368 6.645733 6.416310 1.534645 2.509472 0.000000 6.883120 2.483655 3.171535 4.387553 5.024665 5.398400 1.536668 2.529971 2.510187 0.000000 3.874173 1.341887 1.338613 1.370472 3.502941 2.698315 2.553511 3.154887 3.724623 3.160636 0.000000 3.867966 3.514148 1.339499 2.689503 1.341972 1.366206 4.294403 4.387998 5.721701 4.409677 2.267399 0.000000 6.297759 5.012688 2.826475 5.030579 1.461828 3.689750 5.090802 4.708229 6.621946 4.784816 4.163822 2.485162 0.000000 1.775627 3.449417 2.638306 1.311152 3.453257 1.313252 4.786511 5.257454 5.843306 5.260457 2.237936 2.231355 4.715356 0.000000 6.922119 5.317532 3.391646 5.551972 2.496170 4.428808 5.240212 4.419050 6.701858 5.243038 4.625490 3.270392 1.527826 5.347180 0.000000 6.800543 2.717063 3.600338 4.410405 5.457862 5.567999 2.176903 1.093779 2.751318 3.484184 3.388018 4.743915 5.320668 5.309461 4.849577 0.000000 7.964845 3.426530 4.079279 5.449372 5.766785 6.390280 2.164086 1.093596 2.737678 2.775594 4.185774 5.307617 5.239510 6.319740 4.855518 1.773017 0.000000 6.593034 2.787822 2.537299 4.262885 4.063024 4.768468 2.182244 1.090039 3.470218 2.776307 2.981242 3.640255 3.672231 4.888442 3.331007 1.774087 1.771559 0.000000 7.142741 2.656196 4.778592 4.664894 7.036144 6.603062 2.181833 3.473505 1.094478 2.752343 3.948374 6.036642 7.132675 5.915527 7.407888 3.759452 3.748411 4.327949 0.000000 7.144634 2.657958 4.766390 4.667276 7.023266 6.596012 2.181529 2.750092 1.094436 3.473825 3.945303 6.025127 7.095699 5.914024 7.019007 2.538187 3.077405 3.760659 1.777550 0.000000 8.240996 3.368591 5.117791 5.642140 7.242682 7.280978 2.164058 2.750192 1.091984 2.749885 4.631155 6.456026 7.013341 6.815333 7.005714 3.101865 2.524505 3.751258 1.770036 1.770328 0.000000 6.579314 2.778699 2.562400 4.249068 4.089295 4.773040 2.181914 2.782550 3.470680 1.090315 2.978034 3.659620 3.772730 4.880736 4.387043 3.785092 3.135406 2.583760 3.759235 4.327667 3.754748 0.000000 7.961849 3.426170 4.092042 5.446404 5.777629 6.394878 2.165070 2.769643 2.746742 1.093604 4.187688 5.317941 5.296479 6.319329 5.613592 3.773606 2.565866 3.115158 3.091727 3.755039 2.533290 1.771416 0.000000 6.809741 2.720185 3.649622 4.416787 5.508256 5.601502 2.176829 3.484180 2.745829 1.093761 3.407720 4.790968 5.446627 5.327058 6.101689 4.325446 3.774099 3.784073 2.533838 3.755869 3.091293 1.774149 1.773139 0.000000 4.834946 1.010923 3.200131 2.363406 5.466050 4.517614 2.140601 3.214372 2.421557 3.197039 1.983372 4.250744 5.965837 3.661973 6.266340 3.215493 4.092641 3.685678 2.413594 2.431092 3.503181 3.662198 4.083058 3.190153 0.000000 6.513109 4.511577 2.578601 4.909322 2.082097 3.999793 4.396865 4.173873 5.905986 3.860302 3.864817 2.684820 1.091068 4.831207 2.164995 4.958071 4.615606 3.232071 6.369812 6.506134 6.227611 2.809105 4.316108 4.512547 5.495277 0.000000 6.952372 6.026190 3.819666 5.932831 2.060626 4.343292 6.082771 5.733183 7.608814 5.613654 5.146538 3.301063 1.091867 5.483670 2.165369 6.384029 6.184670 4.700287 8.078025 8.135642 7.957198 4.552047 6.058743 6.210296 6.972734 1.760478 0.000000 4.897363 5.488605 3.201145 4.549886 1.010395 2.414126 6.101424 5.959275 7.591849 6.007067 4.269600 2.003146 2.139077 3.711007 3.048183 6.345512 6.743278 5.015758 7.952615 7.926646 8.224365 5.068809 6.775839 6.435010 6.252848 2.938424 2.322840 0.000000 6.552963 4.548631 2.916494 4.957765 2.780393 4.244417 4.466076 3.516750 5.868210 4.737317 3.982825 3.097646 2.172293 4.941368 1.092601 3.822664 4.036876 2.456112 6.639447 6.081989 6.204164 4.041486 5.138577 5.649789 5.463828 2.520168 3.075586 3.477597 0.000000 7.969191 5.925204 4.184358 6.454929 3.430121 5.460535 5.586740 4.652829 6.989422 5.447205 5.408205 4.236648 2.162149 6.350434 1.094319 5.174679 4.846590 3.610912 7.744990 7.370701 7.128592 4.613267 5.610365 6.370077 6.904788 2.495070 2.501376 3.983010 1.772154 0.000000 7.004824 6.069383 4.069092 5.989346 2.771433 4.582731 6.146265 5.287023 7.593326 6.259104 5.251282 3.657244 2.173092 5.596258 1.093983 5.563411 5.776252 4.216939 8.306090 7.815885 7.951125 5.408649 6.677749 7.089897 6.964229 3.076001 2.514506 2.980192 1.774297 1.773262 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6652,-1.8012,-.1626;-1.2331,-1.496,-.0718;-.0796,.51,.1798;1.057,-1.5773,-.1037;1.2022,2.4153,.4324;2.3149,.4213,.1486;-2.626,-.9866,.0155;-2.9063,.0196,-1.1117;-3.5255,-2.2178,-.1585;-2.8816,-.3508,1.3909;-.0781,-.8175,.008;1.1267,1.0883,.2473;.0529,3.3173,.4806;2.159,-.8716,-.0212;-.47,3.7004,-.9029;-2.7119,-.4332,-2.0882;-3.9559,.3249,-1.0775;-2.2849,.9093,-1.0099;-3.3391,-2.9554,.6282;-3.3572,-2.6932,-1.1298;-4.5747,-1.9202,-.1031;-2.2483,.5234,1.5446;-3.9267,-.037,1.4625;-2.6834,-1.0709,2.1899;-1.1199,-2.4924,-.2001;-.7347,2.8411,1.0665;.375,4.2071,1.0253;2.1307,2.8134,.4165;-.8019,2.8164,-1.4526;-1.3199,4.3829,-.8058;.3067,4.2014,-1.4882; 0.5923774 0.3897261 0.2542881 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= 737 RedAO= T EigKep= 6.20D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 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= 818 818 818 818 818 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.86021488537 -1086.90245641452 -0.042241529149 -1086.90234524159 0.000111172934 -1086.90275092079 -0.000405679202 -1086.90276087698 -0.000009956188 -1086.90276358108 -0.000002704103 -1086.90276378521 -0.000000204132 -1086.90276379741 -0.000000012195 -1086.90276379964 -0.000000002234 -1086.90276379968 -0.000000000040 -1086.90276379973 -0.000000000051 -1086.90276380 11 1.082816166289e+03 -4.835370169183e+03 1.523773867966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323238565 LenY= 11322553809 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. PT5319.500S 2023-03-13T16:27:35.000 -101.55536 -14.34114 -14.33825 -14.31327 -14.31310 -14.30406 -10.30180 -10.28853 -10.28778 -10.22280 -10.20299 -10.15725 -10.15542 -10.15095 -10.15059 -9.47046 -7.23401 -7.22602 -7.22521 -1.04040 -0.97284 -0.94994 -0.89290 -0.87938 -0.83665 -0.79526 -0.75709 -0.69377 -0.68584 -0.66918 -0.65863 -0.61856 -0.58976 -0.56172 -0.54685 -0.49241 -0.48522 -0.47630 -0.46570 -0.44745 -0.44303 -0.43548 -0.42736 -0.41671 -0.40095 -0.39052 -0.38307 -0.37518 -0.37151 -0.37055 -0.36507 -0.36131 -0.34832 -0.33729 -0.33392 -0.32800 -0.30510 -0.28510 -0.27283 -0.25208 -0.24495 -0.02836 -0.01390 0.00025 0.00774 0.01337 0.01775 0.02304 0.03406 0.03782 0.04265 0.04374 0.05231 0.05382 0.06092 0.06506 0.06833 0.07222 0.07696 0.07996 0.08194 0.08840 0.09369 0.10309 0.10460 0.10704 0.10907 0.11344 0.11767 0.12407 0.12681 0.12874 0.13491 0.14172 0.14506 0.15226 0.15447 0.15788 0.16205 0.16835 0.17145 0.17387 0.17664 0.18041 0.18411 0.18792 0.19233 0.19446 0.19943 0.20241 0.20724 0.20859 0.21338 0.21883 0.22123 0.22517 0.22695 0.22858 0.23811 0.23976 0.24110 0.24670 0.25057 0.25380 0.25855 0.26200 0.26408 0.26966 0.27356 0.27627 0.28433 0.28666 0.29187 0.29339 0.30074 0.30343 0.30745 0.31073 0.31617 0.31731 0.32388 0.32692 0.32961 0.33224 0.33682 0.34082 0.34876 0.35624 0.35886 0.36331 0.36574 0.36918 0.37245 0.37513 0.38214 0.38525 0.39048 0.39996 0.40641 0.40967 0.41384 0.41662 0.41922 0.42513 0.43777 0.44031 0.44574 0.45680 0.46152 0.46623 0.47014 0.48386 0.48771 0.50055 0.50553 0.51374 0.52083 0.52922 0.53005 0.53852 0.54238 0.54832 0.54928 0.55435 0.55865 0.56635 0.57241 0.57884 0.58287 0.59048 0.59658 0.60197 0.60842 0.61299 0.61561 0.62443 0.62777 0.63252 0.63411 0.63813 0.64491 0.65203 0.65956 0.66582 0.66824 0.67033 0.67871 0.68496 0.68953 0.69177 0.69725 0.70577 0.70590 0.71218 0.71832 0.72219 0.72541 0.73344 0.73904 0.74546 0.74755 0.74906 0.75617 0.76420 0.76991 0.77919 0.78049 0.78858 0.79594 0.80152 0.80549 0.81465 0.82326 0.82669 0.83252 0.83847 0.84449 0.84777 0.85114 0.86254 0.86983 0.87712 0.88778 0.89368 0.91112 0.91674 0.92908 0.93173 0.94495 0.94972 0.95502 0.96483 0.96761 0.97776 0.98819 0.99323 1.00123 1.00490 1.00885 1.01883 1.02450 1.03212 1.03773 1.04121 1.05585 1.06912 1.07431 1.08074 1.10289 1.11531 1.11758 1.12548 1.12776 1.13539 1.13770 1.13863 1.14522 1.15416 1.15940 1.16562 1.17022 1.17034 1.18013 1.18603 1.19025 1.19142 1.20365 1.20516 1.20660 1.21826 1.22066 1.22182 1.22859 1.24029 1.24996 1.25667 1.26542 1.27414 1.27623 1.28024 1.29444 1.29757 1.30681 1.31586 1.31862 1.32764 1.33746 1.34920 1.35416 1.36462 1.37748 1.38800 1.39416 1.40348 1.40727 1.41849 1.42738 1.43209 1.43963 1.44453 1.46079 1.46853 1.47509 1.48114 1.48321 1.48976 1.50087 1.50449 1.50927 1.51604 1.51938 1.52963 1.53596 1.54270 1.54614 1.55311 1.56726 1.57084 1.57423 1.59673 1.60436 1.61178 1.62521 1.63360 1.66865 1.67699 1.68561 1.70209 1.70450 1.72121 1.72912 1.74740 1.76006 1.78021 1.78787 1.79029 1.79682 1.80450 1.80989 1.82231 1.82869 1.83271 1.85629 1.86624 1.88103 1.90493 1.90736 1.91330 1.93546 1.94872 1.96432 1.96657 1.97497 1.99687 2.00842 2.01652 2.03117 2.04056 2.05859 2.06894 2.07223 2.08261 2.08838 2.09187 2.11314 2.11964 2.13353 2.13619 2.15274 2.16249 2.17008 2.17897 2.18269 2.18981 2.20140 2.20533 2.21371 2.23267 2.27217 2.27561 2.28802 2.29448 2.30034 2.31319 2.34835 2.35476 2.36588 2.39858 2.41103 2.41851 2.45146 2.45524 2.47904 2.48620 2.49344 2.50737 2.52658 2.54026 2.55847 2.56633 2.58827 2.62491 2.64017 2.64291 2.66880 2.70264 2.71883 2.73350 2.74060 2.75125 2.78168 2.78933 2.79322 2.80572 2.82037 2.82738 2.84589 2.85497 2.86502 2.87656 2.88647 2.89078 2.89858 2.90890 2.91681 2.93347 2.94109 2.95465 2.96007 2.97477 2.97983 2.98492 2.99395 3.00522 3.02060 3.03446 3.04199 3.05848 3.06392 3.07073 3.09729 3.10665 3.11572 3.12376 3.14074 3.15426 3.16747 3.17372 3.18024 3.19704 3.20700 3.21566 3.23644 3.24787 3.25956 3.26582 3.26745 3.27984 3.28816 3.29364 3.30262 3.30806 3.31147 3.32542 3.33189 3.34513 3.35257 3.36676 3.37897 3.39370 3.41921 3.43462 3.44804 3.45783 3.46968 3.47373 3.48430 3.49502 3.50534 3.52027 3.53696 3.55331 3.56868 3.58543 3.60230 3.63119 3.63589 3.64385 3.65613 3.67486 3.68759 3.69372 3.71347 3.72652 3.78435 3.79138 3.81054 3.82182 3.82909 3.84699 3.85171 3.88382 3.90648 3.90976 3.92667 3.92831 3.94791 3.95501 3.96783 3.98279 4.00521 4.03092 4.03464 4.04653 4.06891 4.07949 4.11002 4.11750 4.12217 4.13580 4.16302 4.17407 4.19320 4.20779 4.21123 4.23225 4.23669 4.24518 4.25732 4.26425 4.28278 4.29681 4.31599 4.31954 4.32236 4.33313 4.33743 4.33790 4.34596 4.35837 4.36288 4.37532 4.38912 4.40819 4.41745 4.43368 4.44435 4.44936 4.45305 4.46065 4.48819 4.49536 4.51522 4.52337 4.53467 4.54820 4.55307 4.56442 4.57988 4.59010 4.59352 4.59597 4.61199 4.62682 4.63093 4.64546 4.64739 4.66307 4.68605 4.69015 4.70063 4.70408 4.71841 4.73226 4.74935 4.76260 4.78462 4.79853 4.81622 4.84425 4.86788 4.90179 4.91735 4.96884 4.97257 4.98423 5.01154 5.04100 5.08506 5.14966 5.15308 5.17326 5.20244 5.23250 5.26030 5.27524 5.28885 5.30280 5.32007 5.37329 5.43227 5.48345 5.50018 5.50151 5.52130 5.54264 5.58092 5.72092 5.76232 5.79542 5.79730 5.80092 5.81146 5.82276 5.84515 5.86518 5.88311 5.92709 5.96465 6.03060 6.04195 6.15479 6.25824 6.29593 6.32897 6.57914 6.63863 7.12553 7.16283 7.21599 7.22206 7.22932 7.24746 7.27505 7.29312 7.32647 7.32761 7.33343 7.35948 7.36950 7.37951 7.41309 7.42273 7.46200 7.51815 7.55575 7.57476 7.61319 7.63798 7.66892 7.69836 7.77579 7.79592 7.86479 7.88081 7.89944 7.94976 7.95817 8.01032 8.01202 8.03566 8.05829 8.12045 8.25111 8.26647 8.27748 8.28734 8.30652 8.36659 8.40583 8.54339 8.68086 8.72450 10.04397 10.36531 10.37615 10.38924 10.41875 10.47462 10.50068 10.56555 10.59474 10.59863 10.61273 10.72067 10.72839 10.77849 10.83595 10.87520 10.89842 11.06132 11.11709 11.20025 11.30291 11.33646 11.39716 11.49892 11.57961 11.78854 24.25669 24.30262 24.42344 24.43825 24.49279 24.51723 25.06569 25.21014 25.24744 25.94900 26.73991 28.14743 36.17500 36.20885 36.29899 36.31231 36.45014 216.08138 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 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.621247 -0.731752 -0.916454 -0.861628 -0.842687 -0.951513 -0.415513 -0.354823 -0.236979 -0.322453 1.481089 1.504969 0.040049 0.732678 -0.427498 0.154725 0.164884 0.235952 0.165675 0.166280 0.166301 0.190625 0.164318 0.154238 0.284023 0.187148 0.143423 0.267764 0.172112 0.153495 0.152798 -0.00000 -6.0415 3.5788 0.3001 7.0284 -102.9415 -85.5583 -99.5629 12.6890 0.6289 1.4172 -6.9206 10.4626 -3.5420 12.6890 0.6289 1.4172 -58.2024 52.9891 -0.1442 -2.3006 6.9877 0.9237 2.9493 -1.7000 7.7627 -0.4049 -3284.9636 -2009.4452 -374.0216 38.8510 -4.2763 89.0785 34.2841 0.0084 6.1245 -876.3157 -617.8485 -430.3542 6.3730 7.0396 3.4974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR DAVIDVAR 2023-03-13T00:00:00.000 0 Single Point Terbuthylazine/CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.9027638 RMSD=2.607e-09 Dipole=2.416776,-1.2749369,0.4241772 Quadrupole=-5.6825114,7.2717889,-1.5892775,8.7018251,-2.4995253,-3.3865881 PG=C01 [X(C9H16Cl1N5)] 0 -3.6032572304 1.5729207527 -0.6588812906 0 1.3017337973 1.4370102174 -0.5276361492 0 0.206910374 -0.4902889156 0.1828656631 0 -0.9896991812 1.4431820159 -0.5647435292 0 -1.0191991314 -2.3229833339 0.8720510803 0 -2.1891626011 -0.4795995345 0.145394396 0 2.7088136172 1.0011708428 -0.3337496484 0 3.0196710028 -0.227929703 -1.2021530685 0 3.5722646263 2.184994675 -0.7899837729 0 2.9811433358 0.7048318624 1.1492773933 0 0.166932105 0.7620329139 -0.2882776711 0 -0.9821609018 -1.0720530958 0.3876026826 0 0.1558767693 -3.1567000746 1.1191405938 0 -2.070749719 0.7439302552 -0.3167578214 0 0.691322676 -3.831331872 -0.1427712789 0 2.8133284776 -0.0165200976 -2.2552821344 0 4.0776281827 -0.4871556041 -1.1047880664 0 2.424245134 -1.0881119225 -0.8959846455 0 3.3635705189 3.077610025 -0.1920157756 0 3.3913496905 2.42040797 -1.8433783598 0 4.6296241438 1.9382410836 -0.6736543277 0 2.3734081793 -0.1286486003 1.5024857385 0 4.0349208466 0.4458234909 1.2850638948 0 2.7611481478 1.582857429 1.7632689024 0 1.159761201 2.3738306519 -0.8800244417 0 0.9285739384 -2.5365744034 1.5761003713 0 -0.1408880119 -3.9069127206 1.8548612733 0 -1.9357243074 -2.7405504468 0.9527824905 0 0.9979419879 -3.087600383 -0.8821115999 0 1.5606361282 -4.4488165098 0.1032793068 0 -0.069744612 -4.4750200966 -0.5935934881