Gaussian 16 GINC-FUENTE DAVIDVAR Optimization Terbutryne/ CONF8 octanol EM64L-G16RevC.01 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 65 65 474 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H19N5S)] C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 222.20549999999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8954,3.2066,-.0775;1.9474,.1217,-.0833;-.1452,-.812,.2006;.1604,1.5224,-.0655;-2.2797,-1.6006,.4874;-2.0141,.6471,.2155;2.7541,-1.1033,-.0611;2.3691,-2.0392,-1.2065;4.1994,-.6488,-.2543;2.6331,-1.8202,1.283;.6224,.2576,.0235;-1.4518,-.5688,.2932;-1.8846,-2.991,.4986;-1.1458,1.6267,.0356;-1.7492,-3.5965,-.8889;-.4858,4.3018,-.3178;3.0389,-2.9007,-1.2267;1.3511,-2.4109,-1.1026;2.4507,-1.5326,-2.17;4.3309,-.1287,-1.2057;4.8684,-1.509,-.2524;4.5183,.0215,.5468;3.305,-2.6799,1.31;2.9074,-1.1575,2.1058;1.6221,-2.1828,1.4602;2.4414,.989,-.2277;-3.2637,-1.3837,.4879;-.9494,-3.092,1.0487;-2.6412,-3.5324,1.0667;-.9841,-3.0867,-1.475;-1.4674,-4.6481,-.8167;-2.6901,-3.5403,-1.4379;.1762,4.3047,.5441;-.8987,5.3014,-.4423;.0754,4.0456,-1.2123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4923961/Gau-19685.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4923961/" chk=/home/davidvar/Almacen/Triazines/Terbutryne/gaussian/octanol/CONF8/opt-b3ly #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 Terbutryne/ CONF8 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 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 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 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7523 1.8011 1.4669 1.3363 1.0085 1.3284 1.3322 1.3495 1.3143 1.3371 1.4454 1.0076 1.3418 1.3213 1.5283 1.5273 1.5281 1.0914 1.0888 1.0917 1.0922 1.0897 1.0921 1.0914 1.0915 1.0886 1.52 1.0896 1.0901 1.0903 1.0911 1.0908 1.0868 1.0887 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 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 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 102.8305 128.9794 116.8064 114.1824 115.4034 114.1801 125.0414 116.0155 118.2933 113.8488 111.193 105.6632 111.1904 109.0153 110.607 109.0115 110.0373 111.907 111.0071 107.8212 107.7058 108.2115 111.4574 110.2332 111.4794 107.6662 108.1493 107.696 110.0305 110.9975 111.8995 107.7511 107.78 108.2329 120.117 115.439 124.4436 118.4534 124.9157 116.6293 113.6081 109.1317 106.9825 110.3265 109.8556 106.6549 119.4556 113.3365 127.2073 111.5242 110.2766 111.2233 107.7628 108.1022 107.8035 111.8686 106.0664 111.7579 108.6217 109.8097 108.5529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 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 28 28 28 29 29 29 1 1 1 1 1 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 14 14 16 16 16 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 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 -0.1552 -179.9007 -64.3234 177.4047 59.2757 60.6699 178.8114 -63.053 -117.144 0.9975 119.133 1.3702 -178.4417 179.2314 -0.5806 -179.9214 -0.1274 -179.2523 0.2659 179.6607 -0.142 -179.3795 0.3271 -5.3333 175.1087 -175.8976 4.5443 -81.5505 42.0141 157.0468 88.8176 -147.6178 -32.5851 -0.1141 179.412 179.5133 -0.2085 174.9231 -65.2234 55.7912 58.8254 178.679 -60.3065 -61.0223 58.8312 179.8458 -60.3496 -179.8473 60.6034 59.238 -60.2597 -179.809 -179.9323 60.5701 -58.9792 -175.1618 -55.984 65.046 60.7821 179.9599 -59.0101 -59.068 60.1098 -178.8602 61.3179 -178.9911 -59.4438 -61.5928 58.0983 177.6455 -178.8979 -59.2069 60.3403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 474 A 742 490 1278.7794522599 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 474 RedAO= T EigKep= 9.50D-06 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 Berny optimization. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00357 0.00392 0.00397 0.00405 0.00501 0.00980 0.01025 0.01100 0.01631 0.02313 0.02448 0.02526 0.02531 0.02575 0.02709 0.02849 0.04238 0.04529 0.04837 0.05384 0.05529 0.05552 0.05559 0.05635 0.05686 0.05715 0.05728 0.05732 0.06136 0.06397 0.09617 0.09759 0.10349 0.12708 0.13000 0.15003 0.15422 0.15845 0.15913 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16020 0.16088 0.16245 0.16448 0.21337 0.22028 0.22131 0.23173 0.24970 0.25011 0.25028 0.25105 0.25950 0.28343 0.28799 0.29660 0.30081 0.30871 0.32182 0.32555 0.34558 0.34582 0.34628 0.34641 0.34656 0.34687 0.34701 0.34769 0.34792 0.34831 0.34846 0.34913 0.35043 0.35135 0.35198 0.35228 0.38392 0.38721 0.40678 0.46284 0.47050 0.51582 0.54432 0.55712 0.58242 0.59120 0.59626 0.62262 0.62869 -3.39527425e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.36044 3.44739 2.80393 2.54582 1.90945 2.53030 2.53812 2.57709 2.50327 2.54794 2.75987 1.90880 2.55972 2.51925 2.90486 2.90055 2.90476 2.06693 2.05988 2.06719 2.06837 2.06376 2.06846 2.06694 2.06711 2.06017 2.88821 2.06170 2.06410 2.06489 2.06840 2.06769 2.05885 2.06342 2.05874 1.78814 2.25464 2.03789 1.99063 2.01132 1.99135 2.17874 2.02081 2.06754 1.98737 1.93268 1.84279 1.93164 1.91096 1.93261 1.91098 1.91458 1.94016 1.92917 1.89335 1.88995 1.89553 1.93796 1.91814 1.93815 1.88667 1.89474 1.88665 1.91501 1.92915 1.94014 1.89032 1.89273 1.89538 2.09566 2.01266 2.17485 2.06527 2.18187 2.03601 1.97873 1.89273 1.86399 1.92550 1.92442 1.87460 2.08386 1.97972 2.21960 1.93545 1.92167 1.93496 1.88927 1.89222 1.88892 1.93560 1.84294 1.93586 1.91211 1.92366 1.91196 -0.00220 3.14128 -1.07592 3.13745 1.06767 1.07041 3.13724 -1.07963 -2.07956 -0.01273 2.05359 -0.00898 3.13693 3.14080 0.00352 3.14064 -0.00568 -3.12558 0.00652 3.13898 0.00192 -3.13772 0.00169 -0.10582 3.04448 -3.05178 0.09852 -1.40419 0.74061 2.75602 1.53696 -2.60142 -0.58601 -0.00343 3.12881 3.13852 -0.00100 3.07069 -1.11853 0.98785 1.04575 3.13971 -1.03709 -1.06301 1.03095 3.13733 -1.05643 3.14020 1.05353 1.02485 -1.06171 3.13481 -3.13649 1.06014 -1.02653 -3.07676 -0.99321 1.11296 1.05635 3.13990 -1.03712 -1.05241 1.03115 3.13731 1.06204 -3.13065 -1.04091 -1.06458 1.02592 3.11566 -3.13236 -1.04185 1.04789 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00004 0.00003 -0.00003 -0.00005 -0.00006 0.00005 0.00006 0.00003 -0.00007 0.00000 0.00007 -0.00000 0.00003 -0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00006 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00002 0.00004 0.00002 0.00005 0.00009 -0.00004 -0.00007 -0.00004 -0.00001 0.00010 0.00015 0.00017 0.00013 -0.00010 -0.00006 -0.00003 -0.00026 -0.00022 -0.00019 0.00005 -0.00005 0.00021 0.00011 0.00007 0.00019 0.00012 -0.00014 0.00003 -0.00008 0.00002 -0.00011 -0.00023 0.00001 -0.00012 0.00012 -0.00006 -0.00009 -0.00004 -0.00018 -0.00022 -0.00016 -0.00002 -0.00027 0.00003 0.00015 0.00005 0.00007 0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00021 -0.00019 -0.00023 -0.00015 -0.00013 -0.00017 -0.00017 -0.00015 -0.00019 0.00002 0.00003 0.00004 0.00007 0.00008 0.00009 -0.00001 0.00000 0.00001 3.36038 3.44726 2.80388 2.54586 1.90945 2.53033 2.53813 2.57703 2.50332 2.54799 2.75988 1.90879 2.55970 2.51926 2.90488 2.90058 2.90480 2.06690 2.05987 2.06717 2.06835 2.06375 2.06844 2.06692 2.06709 2.06016 2.88823 2.06168 2.06408 2.06487 2.06838 2.06768 2.05884 2.06341 2.05874 1.78822 2.25462 2.03795 1.99058 2.01125 1.99133 2.17872 2.02075 2.06759 1.98738 1.93266 1.84283 1.93160 1.91098 1.93259 1.91100 1.91452 1.94012 1.92913 1.89341 1.89000 1.89557 1.93792 1.91811 1.93811 1.88671 1.89477 1.88668 1.91498 1.92910 1.94008 1.89037 1.89279 1.89541 2.09559 2.01266 2.17492 2.06527 2.18190 2.03598 1.97871 1.89271 1.86398 1.92550 1.92442 1.87466 2.08385 1.97975 2.21958 1.93540 1.92165 1.93493 1.88932 1.89225 1.88895 1.93562 1.84299 1.93595 1.91206 1.92359 1.91192 -0.00221 3.14138 -1.07576 3.13762 1.06781 1.07031 3.13718 -1.07966 -2.07982 -0.01295 2.05339 -0.00893 3.13688 3.14101 0.00363 3.14072 -0.00550 -3.12545 0.00638 3.13901 0.00184 -3.13771 0.00158 -0.10605 3.04449 -3.05190 0.09864 -1.40425 0.74052 2.75598 1.53678 -2.60164 -0.58618 -0.00344 3.12854 3.13856 -0.00085 3.07075 -1.11846 0.98791 1.04575 3.13973 -1.03709 -1.06303 1.03094 3.13731 -1.05648 3.14013 1.05347 1.02481 -1.06176 3.13477 -3.13653 1.06008 -1.02658 -3.07697 -0.99340 1.11273 1.05619 3.13977 -1.03729 -1.05258 1.03100 3.13713 1.06205 -3.13062 -1.04087 -1.06451 1.02600 3.11575 -3.13236 -1.04185 1.04790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.000662 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.686250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 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 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7783 1.8243 1.4838 1.3472 1.0104 1.339 1.3431 1.3637 1.3247 1.3483 1.4605 1.0101 1.3545 1.3331 1.5372 1.5349 1.5371 1.0938 1.09 1.0939 1.0945 1.0921 1.0946 1.0938 1.0939 1.0902 1.5284 1.091 1.0923 1.0927 1.0946 1.0942 1.0895 1.0919 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 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 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 102.453 129.1814 116.7626 114.0545 115.24 114.0959 124.8323 115.7837 118.4611 113.8678 110.7342 105.5842 110.6749 109.49 110.7306 109.4908 109.6973 111.163 110.5335 108.4807 108.2862 108.6057 111.0368 109.9015 111.0478 108.098 108.5605 108.0971 109.7218 110.5323 111.1618 108.3073 108.4455 108.5974 120.0727 115.317 124.6098 118.3313 125.0119 116.6548 113.3731 108.4456 106.7985 110.3231 110.261 107.4069 119.3965 113.4297 127.1737 110.8932 110.1037 110.865 108.2473 108.4164 108.2269 110.9015 105.5929 110.9166 109.5557 110.2174 109.5471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 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 28 28 28 29 29 1 1 1 1 1 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 14 14 16 16 16 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 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 -0.1261 179.9824 -61.6455 179.7627 61.1731 61.3298 179.7507 -61.8585 -119.1499 -0.7291 117.6618 -0.5144 179.7327 179.9547 0.2018 179.9457 -0.3257 -179.0824 0.3735 179.8502 0.11 -179.7783 0.0968 -6.063 174.4357 -174.8539 5.6448 -80.4544 42.4339 157.9082 88.0613 -149.0504 -33.5761 -0.1963 179.2678 179.8242 -0.0572 175.9377 -64.0869 56.5996 59.917 179.8924 -59.4211 -60.9062 59.0692 179.7557 -60.5287 179.9201 60.3631 58.7197 -60.8315 179.6115 -179.7075 60.7413 -58.8157 -176.2854 -56.9065 63.7678 60.5242 179.9031 -59.4225 -60.2985 59.0804 179.7548 60.8501 -179.373 -59.6397 -60.9959 58.781 178.5142 -179.4707 -59.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330502916 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 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8954,3.2066,-.0775;1.9474,.1217,-.0833;-.1452,-.812,.2006;.1604,1.5224,-.0655;-2.2797,-1.6006,.4874;-2.0141,.6471,.2155;2.7541,-1.1033,-.0611;2.3691,-2.0392,-1.2065;4.1994,-.6488,-.2543;2.6331,-1.8202,1.283;.6224,.2576,.0235;-1.4518,-.5688,.2932;-1.8846,-2.9909,.4986;-1.1458,1.6267,.0356;-1.7492,-3.5965,-.8889;-.4858,4.3018,-.3178;3.0389,-2.9007,-1.2267;1.3511,-2.4109,-1.1026;2.4507,-1.5326,-2.17;4.3309,-.1287,-1.2057;4.8684,-1.509,-.2524;4.5183,.0215,.5468;3.305,-2.6799,1.31;2.9074,-1.1575,2.1058;1.6221,-2.1828,1.4602;2.4414,.989,-.2277;-3.2637,-1.3837,.4879;-.9494,-3.092,1.0487;-2.6412,-3.5324,1.0667;-.9841,-3.0867,-1.475;-1.4674,-4.6481,-.8167;-2.6901,-3.5403,-1.4379;.1762,4.3047,.5441;-.8987,5.3015,-.4423;.0754,4.0456,-1.2123; 0.000000 4.927876 0.000000 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4.251417 5.959786 3.677413 6.269348 4.454934 4.091299 3.679591 3.211015 2.426989 3.502607 2.416464 4.085004 3.195523 3.667489 0.000000 4.872680 5.489438 3.201220 4.556928 1.010093 2.416401 6.097134 5.957991 7.589191 6.000852 4.269277 2.005751 2.135245 3.736049 3.027488 6.439893 6.737016 5.012126 6.352036 7.927272 8.220418 7.949878 6.770995 6.426050 5.062282 6.255286 0.000000 6.523620 4.495834 2.567693 4.905134 2.081233 3.998960 4.373414 4.145569 5.882050 3.841983 3.856510 2.690702 1.091005 4.860605 2.164366 7.591584 4.581150 3.204912 4.933744 6.482199 6.201779 6.349815 4.298503 4.497955 2.792868 5.481266 2.943909 0.000000 6.944969 6.017098 3.814617 5.934935 2.061081 4.346398 6.065882 5.719086 7.591194 5.592320 5.142589 3.308519 1.092272 5.514388 2.164531 8.318579 6.162477 4.688498 6.378071 8.122213 7.936749 8.060295 6.037458 6.187246 4.530153 6.965212 2.330458 1.759643 0.000000 6.539074 4.562587 2.930075 4.952109 2.782691 4.223997 4.492062 3.546675 5.894294 4.770527 3.990874 3.100803 2.172801 4.953065 1.092693 7.524195 4.070335 2.486659 3.847295 6.103993 6.235721 6.664454 5.180552 5.678210 4.073834 5.471686 3.453652 2.520342 3.075246 0.000000 7.956764 5.927095 4.189045 6.450196 3.432155 5.448116 5.593243 4.656333 6.995497 5.462047 5.410434 4.242233 2.164249 6.369526 1.094552 9.072861 4.850030 3.614804 5.175035 7.373445 7.137545 7.752713 5.632187 6.384044 4.628455 6.903289 3.967525 2.495504 2.500978 1.772289 0.000000 6.973583 6.082276 4.080568 5.989573 2.773875 4.566582 6.165238 5.314191 7.614509 6.276506 5.259198 3.661607 2.173565 5.610566 1.094176 8.273027 5.803785 4.242636 5.595323 7.838988 7.975732 8.324147 6.702419 7.101618 5.422902 6.973634 2.951706 3.075652 2.514370 1.773873 1.773261 0.000000 2.435807 4.569615 5.136173 2.822055 6.413047 4.280498 6.015755 6.949190 6.421717 6.606709 4.089164 5.148196 7.604856 3.018916 8.262235 1.089494 7.963864 7.002073 6.853762 6.328220 7.503317 6.063701 7.663742 6.251903 6.649660 4.066513 6.670771 7.507774 8.376384 7.725407 9.207975 8.587464 0.000000 2.364560 5.966217 6.247736 3.972006 7.164326 4.875418 7.445030 8.163776 7.892911 8.158802 5.332381 5.995038 8.478672 3.745666 9.015214 1.091912 9.225065 8.129768 7.918324 7.651250 8.984106 7.646230 9.221405 7.913777 8.119734 5.497963 7.215273 8.583484 9.206951 8.495148 10.038955 9.140289 1.782039 0.000000 2.435967 4.556839 5.126329 2.813747 6.412491 4.277452 6.004091 6.606648 6.406136 6.931549 4.079151 5.142487 7.575491 3.014879 7.915931 1.089438 7.661262 6.658221 6.253710 6.054349 7.488974 6.303159 7.947925 6.832331 6.983183 4.054109 6.650637 7.622523 8.442040 7.245870 8.892328 8.120669 1.787244 1.781899 0.000000 C10H19N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8435,-.1427,.0587;.8853,-1.7006,.0378;.5328,.5879,-.1944;-1.2807,-.9559,.0395;.0316,2.8309,-.4368;-1.7287,1.3702,-.1936;2.3677,-1.7227,-.0222;2.9713,-.9046,1.1307;2.7647,-3.1972,.1334;2.8637,-1.1985,-1.3794;.0457,-.6503,-.045;-.3897,1.5614,-.2672;1.4291,3.2548,-.4236;-2.0839,.0943,-.0415;1.9998,3.4185,.9848;-3.9862,-1.9504,.2585;4.0614,-.9914,1.1131;2.7071,.1496,1.0456;2.6128,-1.2775,2.0946;2.4186,-3.5983,1.0912;3.8518,-3.2952,.0975;2.3417,-3.8054,-.6724;3.953,-1.2832,-1.432;2.4337,-1.7839,-2.1973;2.5919,-.1522,-1.5204;.4211,-2.5911,.1499;-.6869,3.5402,-.4055;2.0156,2.5282,-.9879;1.4765,4.2031,-.9635;1.9659,2.473,1.5313;3.0426,3.747,.9324;1.4338,4.165,1.5502;-3.5729,-2.4707,-.605;-5.0565,-2.1541,.3302;-3.4902,-2.2812,1.1703; 0.5272644 0.3427978 0.2233550 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 474 RedAO= T EigKep= 1.03D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 1.71597959e+00 -5.43184772e-01 1.15712483e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010552380 0.006860784 0.000120123 0.006343211 0.003317250 -0.000877198 0.004347058 -0.010919674 0.000499284 0.007420200 0.009512899 -0.001682388 -0.007400934 -0.002681176 0.002131598 -0.011708419 0.000814728 0.000801686 0.004065743 -0.003450827 -0.000097855 -0.002123820 -0.004055584 -0.004252376 0.005038108 0.001372505 -0.000658730 -0.001108145 -0.003141161 0.005099365 0.000457684 -0.000927202 0.000201689 -0.000529128 -0.001214960 0.000361978 0.001166650 -0.006885097 0.002979180 -0.000688901 0.004160439 -0.000191902 0.001101657 -0.001852307 -0.003655021 0.005285401 0.005619296 -0.001183687 0.001445123 -0.001126169 0.000607899 -0.001209430 0.000478094 0.000882468 0.000209991 0.001573663 -0.001116238 -0.000529836 0.000774336 -0.001672610 0.000636682 -0.001574616 0.000096875 -0.000195312 0.001113589 0.001608959 0.001329138 -0.001211212 -0.000657777 0.000396387 0.001733789 0.000797781 -0.001546786 0.000364402 -0.000611380 0.000699181 0.001458103 -0.000169056 -0.001956735 0.000823011 -0.000109238 0.001427887 0.000774633 0.000203467 -0.001556354 -0.000800131 0.000870896 0.001289514 0.001555184 -0.000339428 0.000627247 -0.002392501 0.000581447 -0.002299553 0.000576686 -0.000739077 0.001167322 -0.001140559 0.002078730 -0.001839537 0.002089429 -0.000069749 0.000791086 -0.001599647 -0.001839715 0.011708419 0.003198717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1064.77751114455 -1064.77751339450 -0.000002249943 -1064.77751340921 -0.000000014713 -1064.77751341642 -0.000000007209 -1064.77751341740 -0.000000000976 -1064.77751341756 -0.000000000161 -1064.77751341754 0.000000000015 -1064.77751342 7 1.061193419827e+03 -5.035646770752e+03 1.640717237011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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) PT16565.599S 2023-03-13T19:00:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.083344 -0.198334 -0.286829 -0.034406 -0.298002 -0.155365 -0.171028 -0.406040 -0.495999 -0.410039 0.340261 0.388042 -0.125883 -0.393272 -0.438625 -0.723141 0.150347 0.158525 0.151678 0.160982 0.163252 0.160779 0.150238 0.152011 0.155646 0.369094 0.339742 0.164095 0.161270 0.149518 0.152890 0.149662 0.201933 0.200445 0.199899 -0.00000 -88.85539 -14.33436 -14.33284 -14.30259 -14.30164 -14.29719 -10.28222 -10.28040 -10.27191 -10.22132 -10.20088 -10.18927 -10.15738 -10.15459 -10.15033 -10.15005 -7.94177 -5.90563 -5.90145 -5.89608 -1.03102 -0.96675 -0.93706 -0.88314 -0.86984 -0.79654 -0.78511 -0.75347 -0.69217 -0.68526 -0.68440 -0.66180 -0.63453 -0.60945 -0.57075 -0.55431 -0.54155 -0.48710 -0.47793 -0.46805 -0.46199 -0.44528 -0.44185 -0.43376 -0.42576 -0.42478 -0.41249 -0.39778 -0.39248 -0.38213 -0.38020 -0.37149 -0.36610 -0.36422 -0.35995 -0.34834 -0.34353 -0.33361 -0.33312 -0.33077 -0.27543 -0.26329 -0.24662 -0.24088 -0.23561 -0.01960 -0.00634 0.00062 0.00915 0.01516 0.02347 0.02446 0.02948 0.03650 0.04409 0.04661 0.04866 0.05001 0.05537 0.05828 0.06563 0.06739 0.07163 0.07507 0.07836 0.08047 0.08387 0.09171 0.09518 0.09661 0.10256 0.10669 0.10777 0.11159 0.11399 0.11804 0.12442 0.13037 0.13164 0.13546 0.13642 0.14460 0.14703 0.15359 0.15874 0.15930 0.16490 0.16918 0.17576 0.18141 0.18215 0.18352 0.18804 0.18982 0.19338 0.19728 0.20033 0.20656 0.20777 0.20884 0.21511 0.22343 0.22951 0.23248 0.23658 0.24187 0.24347 0.24731 0.25152 0.25259 0.25714 0.25963 0.26266 0.26554 0.26939 0.27103 0.27362 0.27773 0.28074 0.28788 0.28896 0.29446 0.30178 0.30202 0.30725 0.31105 0.31521 0.32383 0.32732 0.33299 0.33572 0.34122 0.34195 0.35203 0.35301 0.35931 0.36264 0.37173 0.37441 0.38684 0.38741 0.39984 0.40087 0.40960 0.41978 0.42678 0.42997 0.43938 0.45357 0.46284 0.46744 0.47856 0.48824 0.50822 0.50998 0.51421 0.51838 0.52312 0.53644 0.55120 0.55636 0.57143 0.57765 0.58411 0.59278 0.59513 0.60879 0.61062 0.62242 0.62541 0.63276 0.64238 0.64641 0.65412 0.65791 0.66758 0.67998 0.68213 0.68718 0.69416 0.69725 0.70315 0.70867 0.72184 0.72426 0.73388 0.73597 0.74759 0.75802 0.75927 0.77203 0.77490 0.78395 0.79504 0.80096 0.80505 0.81159 0.81789 0.82774 0.83818 0.85418 0.86193 0.86758 0.88335 0.89429 0.90489 0.90724 0.92278 0.92506 0.92675 0.93672 0.94257 0.94874 0.96024 0.96979 0.99492 1.00195 1.00287 1.01553 1.02824 1.03327 1.03986 1.05253 1.06967 1.08116 1.10932 1.12037 1.12129 1.13307 1.15640 1.16917 1.17299 1.17694 1.19331 1.21062 1.22503 1.23386 1.27810 1.30108 1.30725 1.31114 1.32208 1.36730 1.37887 1.39213 1.39975 1.41484 1.42189 1.42909 1.44769 1.45449 1.46090 1.46976 1.47604 1.48868 1.49511 1.50981 1.53192 1.54209 1.54535 1.54948 1.55156 1.55939 1.57240 1.58808 1.59062 1.59766 1.60471 1.62264 1.62956 1.65097 1.65863 1.66370 1.66636 1.66849 1.68014 1.68706 1.69068 1.70403 1.71024 1.71463 1.72833 1.73936 1.74547 1.76307 1.77072 1.77937 1.78429 1.79404 1.79896 1.80776 1.80845 1.81819 1.85591 1.85772 1.87563 1.90726 1.91615 1.93813 1.94236 1.94706 1.97106 1.98055 1.99488 1.99855 2.03868 2.04219 2.05040 2.05775 2.08660 2.09360 2.10140 2.12696 2.14201 2.15457 2.16039 2.18113 2.18826 2.19536 2.20261 2.22331 2.23180 2.23765 2.25170 2.29101 2.32078 2.33123 2.33778 2.34503 2.36373 2.41935 2.43084 2.44137 2.44519 2.46295 2.47137 2.47471 2.49043 2.49854 2.50411 2.52050 2.52252 2.53347 2.53597 2.54168 2.54654 2.54804 2.55767 2.56372 2.57323 2.58921 2.59696 2.60521 2.60685 2.61766 2.62010 2.63820 2.65404 2.65671 2.67232 2.69940 2.71584 2.72266 2.72911 2.73383 2.74358 2.75251 2.76168 2.76555 2.79078 2.81962 2.82803 2.83592 2.84581 2.88245 2.89019 2.89885 2.90271 2.91028 2.94683 2.95066 2.96606 2.96841 2.99048 2.99289 3.02020 3.06760 3.08649 3.09733 3.17968 3.20394 3.23030 3.26197 3.30116 3.30728 3.32450 3.45937 3.49261 3.55776 3.63959 3.65245 3.68206 3.71120 3.74108 3.75444 3.76558 3.78032 3.79241 3.80336 3.81347 3.82717 3.83051 3.85939 3.86986 3.88539 3.91929 3.94306 3.94984 3.96406 3.96492 3.98038 4.23256 4.28809 4.30543 4.36125 4.47200 4.48495 4.78821 4.80954 4.86490 4.89111 5.14909 5.29686 5.33353 7.98565 17.31530 17.49329 17.52969 23.76522 23.81247 23.87330 23.89283 23.91579 23.92487 23.97807 23.98346 23.98614 24.00216 35.50934 35.62425 35.68563 35.73780 35.76444 189.16218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.112104 -0.207567 -0.267963 -0.029031 -0.294888 -0.154585 -0.161222 -0.409804 -0.493010 -0.412370 0.317181 0.359841 -0.130593 -0.361146 -0.437336 -0.710896 0.150965 0.159414 0.152179 0.161840 0.164223 0.161385 0.151242 0.152926 0.156771 0.368550 0.336950 0.165174 0.163343 0.150546 0.154104 0.150666 0.202204 0.200989 0.202022 -0.00000 1.77830766e+00 -5.59990269e-01 1.12208783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5200 -1.4234 0.2852 4.7474 -105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834 -5.4588 14.3496 -8.8908 7.2648 -1.4936 -1.5834 23.5507 37.2515 0.6081 11.6757 -47.0046 3.9225 2.6286 -3.4445 -4.4266 -0.3183 -3788.8071 -2264.0633 -404.6980 162.7686 -31.8906 36.2743 -32.7798 -2.7742 -5.9136 -1006.1806 -756.1414 -494.1298 -14.2246 -9.4596 6.7368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1064.7775134 4.584E-9 1.295E-5 1.3796215,5.1597367,-6.5393582,8.8765235,-0.714912,-1.9581608 C01 [X(C10H19N5S1)] 1.4314956 -1.1914862 -0.1404958 0.000030757 0.000000561 -0.000001920 0.000022418 -0.000021829 0.000006542 0.000013303 -0.000021405 0.000011681 0.000025485 -0.000025286 -0.000001308 -0.000021071 -0.000009377 0.000001505 0.000009196 -0.000011427 -0.000006120 0.000001030 0.000012270 -0.000006743 -0.000009875 -0.000019463 -0.000019170 0.000027432 0.000010135 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222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9189,3.2456,-.057;1.9547,.1182,-.1136;-.1513,-.8243,.1899;.1546,1.5339,-.0789;-2.2994,-1.617,.5033;-2.0348,.6513,.2274;2.779,-1.1145,-.0638;2.3862,-2.078,-1.1953;4.2279,-.6502,-.2664;2.6471,-1.8007,1.3054;.6198,.2548,.0063;-1.4669,-.5764,.2981;-1.8976,-3.0211,.4939;-1.1606,1.64,.039;-1.7663,-3.6048,-.9125;-.4843,4.3437,-.3104;3.0509,-2.9466,-1.1873;1.3603,-2.4269,-1.0767;2.4771,-1.5852,-2.1677;4.3493,-.1524,-1.2337;4.9009,-1.5099,-.2405;4.5324,.0439,.5233;3.3106,-2.6692,1.3485;2.929,-1.1129,2.1079;1.6253,-2.1382,1.4797;2.4474,.9898,-.2496;-3.2855,-1.3984,.498;-.9532,-3.1135,1.0322;-2.6526,-3.5692,1.0619;-1.0065,-3.0696,-1.4872;-1.475,-4.6584,-.8569;-2.7164,-3.5404,-1.4515;.2017,4.2882,.5342;-.8958,5.3526,-.3814;.0362,4.0964,-1.235; Gaussian 16 GINC-FUENTE DAVIDVAR Optimization Terbutryne/ CONF8 octanol EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9189,3.2456,-.057;1.9547,.1182,-.1136;-.1513,-.8243,.1899;.1546,1.5339,-.0789;-2.2994,-1.617,.5033;-2.0348,.6513,.2274;2.779,-1.1145,-.0638;2.3862,-2.078,-1.1953;4.2279,-.6502,-.2664;2.6471,-1.8007,1.3054;.6198,.2548,.0063;-1.4669,-.5764,.2981;-1.8976,-3.0211,.4939;-1.1606,1.64,.0389;-1.7663,-3.6048,-.9125;-.4843,4.3437,-.3104;3.0509,-2.9466,-1.1873;1.3603,-2.4269,-1.0767;2.4771,-1.5852,-2.1677;4.3493,-.1524,-1.2337;4.9009,-1.5099,-.2405;4.5324,.0439,.5233;3.3106,-2.6692,1.3485;2.929,-1.1129,2.1079;1.6253,-2.1382,1.4797;2.4474,.9898,-.2496;-3.2855,-1.3984,.498;-.9532,-3.1135,1.0322;-2.6526,-3.5692,1.0619;-1.0065,-3.0696,-1.4872;-1.475,-4.6584,-.8569;-2.7164,-3.5404,-1.4515;.2017,4.2882,.5342;-.8958,5.3526,-.3814;.0362,4.0964,-1.235; Optimization Terbutryne/ CONF8 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 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Terbutryne/gaussian/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 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 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7783 1.8243 1.4838 1.3472 1.0104 1.339 1.3431 1.3637 1.3247 1.3483 1.4605 1.0101 1.3545 1.3331 1.5372 1.5349 1.5371 1.0938 1.09 1.0939 1.0945 1.0921 1.0946 1.0938 1.0939 1.0902 1.5284 1.091 1.0923 1.0927 1.0946 1.0942 1.0895 1.0919 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 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 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 102.453 129.1814 116.7626 114.0545 115.24 114.0959 124.8323 115.7837 118.4611 113.8678 110.7342 105.5842 110.6749 109.49 110.7306 109.4908 109.6973 111.163 110.5335 108.4807 108.2862 108.6057 111.0368 109.9015 111.0478 108.098 108.5605 108.0971 109.7218 110.5323 111.1618 108.3073 108.4455 108.5974 120.0727 115.317 124.6098 118.3313 125.0119 116.6548 113.3731 108.4456 106.7985 110.3231 110.261 107.4069 119.3965 113.4297 127.1737 110.8932 110.1037 110.865 108.2473 108.4164 108.2269 110.9015 105.5929 110.9166 109.5557 110.2174 109.5471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 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 28 28 28 29 29 29 1 1 1 1 1 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 14 14 16 16 16 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 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 -0.1261 179.9824 -61.6455 179.7627 61.1731 61.3298 179.7507 -61.8585 -119.1499 -0.7291 117.6618 -0.5144 179.7327 179.9547 0.2018 179.9457 -0.3257 -179.0824 0.3735 179.8502 0.11 -179.7783 0.0968 -6.063 174.4357 -174.8539 5.6448 -80.4544 42.4339 157.9082 88.0613 -149.0504 -33.5761 -0.1963 179.2678 179.8242 -0.0572 175.9377 -64.0869 56.5996 59.917 179.8924 -59.4211 -60.9062 59.0692 179.7557 -60.5287 179.9201 60.3631 58.7197 -60.8315 179.6115 -179.7075 60.7413 -58.8157 -176.2854 -56.9065 63.7678 60.5242 179.9031 -59.4225 -60.2985 59.0804 179.7548 60.8501 -179.373 -59.6397 -60.9959 58.781 178.5142 -179.4707 -59.6939 60.0394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00206 0.00213 0.00262 0.00341 0.00387 0.00416 0.00447 0.00675 0.01012 0.01398 0.01456 0.02128 0.02177 0.02290 0.04301 0.04403 0.04443 0.04471 0.04501 0.04513 0.04520 0.04649 0.04667 0.04733 0.04793 0.05270 0.05629 0.05648 0.05667 0.06090 0.07565 0.07855 0.08395 0.10704 0.11301 0.11980 0.12063 0.12137 0.12394 0.12733 0.12749 0.12759 0.13298 0.13487 0.13581 0.14192 0.14409 0.14728 0.15062 0.15197 0.15997 0.16808 0.17555 0.18336 0.18359 0.20101 0.20894 0.22039 0.22235 0.22725 0.24067 0.25974 0.26124 0.27154 0.27229 0.28101 0.28476 0.29595 0.32891 0.33033 0.33143 0.33155 0.33225 0.33325 0.33347 0.33403 0.33538 0.33563 0.33635 0.34056 0.34112 0.34131 0.34436 0.34463 0.34607 0.34864 0.35545 0.35635 0.37781 0.39199 0.41160 0.46342 0.46753 0.48910 0.51136 0.53574 0.58052 0.61278 Angle between quadratic step and forces= 68.83 degrees. 1 2 0.00019567 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.36044 3.44739 2.80393 2.54582 1.90945 2.53030 2.53812 2.57709 2.50327 2.54794 2.75987 1.90880 2.55972 2.51925 2.90486 2.90055 2.90476 2.06693 2.05988 2.06719 2.06837 2.06376 2.06846 2.06694 2.06711 2.06017 2.88821 2.06170 2.06410 2.06489 2.06840 2.06769 2.05885 2.06342 2.05874 1.78814 2.25464 2.03789 1.99063 2.01132 1.99135 2.17874 2.02081 2.06754 1.98737 1.93268 1.84279 1.93164 1.91096 1.93261 1.91098 1.91458 1.94016 1.92917 1.89335 1.88995 1.89553 1.93796 1.91814 1.93815 1.88667 1.89474 1.88665 1.91501 1.92915 1.94014 1.89032 1.89273 1.89538 2.09566 2.01266 2.17485 2.06527 2.18187 2.03601 1.97873 1.89273 1.86399 1.92550 1.92442 1.87460 2.08386 1.97972 2.21960 1.93545 1.92167 1.93496 1.88927 1.89222 1.88892 1.93560 1.84294 1.93586 1.91211 1.92366 1.91196 -0.00220 3.14128 -1.07592 3.13745 1.06767 1.07041 3.13724 -1.07963 -2.07956 -0.01273 2.05359 -0.00898 3.13693 3.14080 0.00352 3.14064 -0.00568 -3.12558 0.00652 3.13898 0.00192 -3.13772 0.00169 -0.10582 3.04448 -3.05178 0.09852 -1.40419 0.74061 2.75602 1.53696 -2.60142 -0.58601 -0.00343 3.12881 3.13852 -0.00100 3.07069 -1.11853 0.98785 1.04575 3.13971 -1.03709 -1.06301 1.03095 3.13733 -1.05643 3.14020 1.05353 1.02485 -1.06171 3.13481 -3.13649 1.06014 -1.02653 -3.07676 -0.99321 1.11296 1.05635 3.13990 -1.03712 -1.05241 1.03115 3.13731 1.06204 -3.13065 -1.04091 -1.06458 1.02592 3.11566 -3.13236 -1.04185 1.04789 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00012 -0.00005 0.00005 -0.00001 0.00004 -0.00000 -0.00010 0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00008 0.00000 0.00005 -0.00006 -0.00006 -0.00000 -0.00001 -0.00006 0.00006 0.00003 -0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00007 -0.00005 -0.00005 0.00007 0.00006 0.00005 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00003 -0.00003 -0.00006 -0.00008 0.00006 0.00007 0.00005 -0.00008 0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00009 -0.00001 0.00005 -0.00003 -0.00007 -0.00002 -0.00004 0.00005 0.00004 0.00004 -0.00000 0.00004 0.00009 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 0.00016 0.00018 0.00014 -0.00031 -0.00028 -0.00025 -0.00013 -0.00009 -0.00006 0.00033 0.00023 0.00015 0.00005 0.00011 0.00022 -0.00003 -0.00010 -0.00003 -0.00013 -0.00005 -0.00010 -0.00014 -0.00007 -0.00004 0.00002 -0.00017 -0.00024 -0.00015 -0.00027 -0.00034 -0.00025 -0.00010 -0.00016 0.00015 0.00020 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00012 -0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00031 -0.00029 -0.00032 -0.00025 -0.00023 -0.00027 -0.00027 -0.00025 -0.00029 0.00002 0.00004 0.00005 0.00012 0.00013 0.00015 0.00000 0.00001 0.00003 -0.00007 -0.00012 -0.00005 0.00005 -0.00001 0.00004 -0.00000 -0.00010 0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00008 0.00000 0.00005 -0.00006 -0.00006 -0.00000 -0.00001 -0.00006 0.00006 0.00003 -0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00007 -0.00005 -0.00005 0.00007 0.00006 0.00005 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00003 -0.00003 -0.00006 -0.00008 0.00006 0.00007 0.00005 -0.00008 0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00009 -0.00001 0.00005 -0.00003 -0.00007 -0.00002 -0.00004 0.00005 0.00004 0.00004 -0.00000 0.00004 0.00009 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 0.00016 0.00018 0.00014 -0.00031 -0.00028 -0.00025 -0.00013 -0.00009 -0.00006 0.00033 0.00023 0.00015 0.00005 0.00011 0.00022 -0.00003 -0.00010 -0.00003 -0.00013 -0.00005 -0.00010 -0.00014 -0.00007 -0.00004 0.00002 -0.00017 -0.00024 -0.00015 -0.00027 -0.00034 -0.00025 -0.00010 -0.00016 0.00015 0.00020 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00012 -0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00031 -0.00029 -0.00032 -0.00025 -0.00023 -0.00027 -0.00027 -0.00025 -0.00029 0.00002 0.00004 0.00005 0.00012 0.00013 0.00015 0.00000 0.00001 0.00003 3.36036 3.44727 2.80388 2.54587 1.90944 2.53034 2.53812 2.57699 2.50333 2.54798 2.75990 1.90879 2.55970 2.51922 2.90489 2.90058 2.90481 2.06690 2.05986 2.06716 2.06834 2.06375 2.06843 2.06691 2.06708 2.06015 2.88824 2.06167 2.06407 2.06487 2.06838 2.06766 2.05883 2.06340 2.05874 1.78822 2.25464 2.03794 1.99057 2.01126 1.99135 2.17872 2.02074 2.06760 1.98739 1.93267 1.84283 1.93159 1.91098 1.93259 1.91100 1.91451 1.94011 1.92912 1.89342 1.89001 1.89558 1.93792 1.91811 1.93811 1.88671 1.89478 1.88668 1.91498 1.92909 1.94006 1.89038 1.89280 1.89543 2.09558 2.01269 2.17491 2.06529 2.18188 2.03598 1.97868 1.89269 1.86399 1.92550 1.92443 1.87470 2.08385 1.97977 2.21957 1.93538 1.92165 1.93491 1.88933 1.89226 1.88896 1.93559 1.84298 1.93594 1.91207 1.92359 1.91194 -0.00224 3.14130 -1.07576 3.13763 1.06781 1.07009 3.13697 -1.07988 -2.07969 -0.01281 2.05353 -0.00865 3.13716 3.14095 0.00357 3.14075 -0.00547 -3.12560 0.00642 3.13895 0.00179 -3.13777 0.00159 -0.10596 3.04441 -3.05182 0.09854 -1.40436 0.74038 2.75587 1.53669 -2.60176 -0.58627 -0.00352 3.12865 3.13868 -0.00079 3.07071 -1.11849 0.98788 1.04571 3.13969 -1.03712 -1.06307 1.03090 3.13727 -1.05655 3.14007 1.05341 1.02475 -1.06182 3.13472 -3.13659 1.06002 -1.02663 -3.07707 -0.99349 1.11263 1.05609 3.13967 -1.03739 -1.05268 1.03090 3.13703 1.06206 -3.13061 -1.04086 -1.06446 1.02606 3.11581 -3.13235 -1.04184 1.04791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.000817 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.124907e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 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 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7783 1.8243 1.4838 1.3472 1.0104 1.339 1.3431 1.3637 1.3247 1.3483 1.4605 1.0101 1.3545 1.3331 1.5372 1.5349 1.5371 1.0938 1.09 1.0939 1.0945 1.0921 1.0946 1.0938 1.0939 1.0902 1.5284 1.091 1.0923 1.0927 1.0946 1.0942 1.0895 1.0919 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 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 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 102.453 129.1814 116.7626 114.0545 115.24 114.0959 124.8323 115.7837 118.4611 113.8678 110.7342 105.5842 110.6749 109.49 110.7306 109.4908 109.6973 111.163 110.5335 108.4807 108.2862 108.6057 111.0368 109.9015 111.0478 108.098 108.5605 108.0971 109.7218 110.5323 111.1618 108.3073 108.4455 108.5974 120.0727 115.317 124.6098 118.3313 125.0119 116.6548 113.3731 108.4456 106.7985 110.3231 110.261 107.4069 119.3965 113.4297 127.1737 110.8932 110.1037 110.865 108.2473 108.4164 108.2269 110.9015 105.5929 110.9166 109.5557 110.2174 109.5471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 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 28 28 28 29 29 1 1 1 1 1 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 14 14 16 16 16 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 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 -0.1261 179.9824 -61.6455 179.7627 61.1731 61.3298 179.7507 -61.8585 -119.1499 -0.7291 117.6618 -0.5144 179.7327 179.9547 0.2018 179.9457 -0.3257 -179.0824 0.3735 179.8502 0.11 -179.7783 0.0968 -6.063 174.4357 -174.8539 5.6448 -80.4544 42.4339 157.9082 88.0613 -149.0504 -33.5761 -0.1963 179.2678 179.8242 -0.0572 175.9377 -64.0869 56.5996 59.917 179.8924 -59.4211 -60.9062 59.0692 179.7557 -60.5287 179.9201 60.3631 58.7197 -60.8315 179.6115 -179.7075 60.7413 -58.8157 -176.2854 -56.9065 63.7678 60.5242 179.9031 -59.4225 -60.2985 59.0804 179.7548 60.8501 -179.373 -59.6397 -60.9959 58.781 178.5142 -179.4707 -59.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 490 A 474 A 474 742 490 65 65 1268.9986708145 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330304800 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.978810 0.000000 4.444032 2.327144 0.000000 2.688776 2.290411 2.393103 0.000000 4.909562 4.635555 2.311002 4.035956 0.000000 2.612417 4.039380 2.392988 2.380358 2.300303 0.000000 6.409465 1.483775 2.955595 3.728585 5.134612 5.135767 0.000000 6.940483 2.485863 3.151132 4.390045 5.005226 5.386888 1.537187 0.000000 7.280367 2.404414 4.406372 4.625741 6.643233 6.415549 1.534903 2.508642 0.000000 6.940427 2.484931 3.166854 4.387323 5.014505 5.393985 1.537134 2.529527 2.508612 0.000000 3.923492 1.347189 1.338978 1.363739 3.503199 2.693166 2.557784 3.163233 3.729832 3.165866 0.000000 3.864994 3.515574 1.343115 2.687878 1.348313 1.354545 4.295185 4.396757 5.723204 4.408979 2.265068 0.000000 6.290911 5.006429 2.822751 5.028673 1.460459 3.684618 5.081057 4.700424 6.612226 4.775260 4.160157 2.490052 0.000000 1.778266 3.470473 2.667234 1.324676 3.481439 1.333128 4.808183 5.284567 5.862931 5.285908 2.256020 2.252413 4.740870 0.000000 6.905304 5.323959 3.399226 5.548947 2.497981 4.414280 5.251846 4.433326 6.713992 5.258587 4.629734 3.275096 1.528372 5.364688 0.000000 1.824280 4.882823 5.202781 2.890742 6.283806 4.040644 6.364101 7.089451 6.866198 7.083020 4.247102 5.053993 7.542149 2.808791 8.073655 0.000000 8.019953 3.427439 4.081064 5.449059 5.766391 6.388327 2.166256 1.093770 2.739859 2.773037 4.193317 5.313641 5.226843 6.346427 4.869726 8.149481 0.000000 6.630991 2.785340 2.541195 4.258786 4.067631 4.764749 2.181971 1.090043 3.469312 2.778940 2.985422 3.647949 3.665262 4.913156 3.345190 7.059019 1.772112 0.000000 6.864124 2.719154 3.611889 4.414299 5.472604 5.576329 2.176971 1.093910 2.748526 3.483920 3.400201 4.759478 5.318237 5.338898 4.864185 6.882621 1.773076 1.773618 0.000000 7.226391 2.657425 4.767962 4.666137 7.026144 6.598277 2.181757 2.750115 1.094533 3.472880 3.951236 6.029443 7.087864 5.932198 7.030122 6.665584 3.081478 3.759221 2.535860 0.000000 8.316095 3.368493 5.116650 5.640779 7.239376 7.279673 2.165599 2.749183 1.092096 2.748423 4.637095 6.458363 7.003079 6.836763 7.020815 7.954150 2.526462 3.751757 3.097505 1.770119 0.000000 7.225377 2.656225 4.775130 4.663468 7.030783 6.601851 2.181930 3.473041 1.094580 2.751056 3.952191 6.035483 7.123216 5.932275 7.419431 6.659532 3.750187 4.327420 3.757596 1.777302 1.770148 0.000000 8.019186 3.427147 4.090285 5.446450 5.769994 6.391845 2.166529 2.770291 2.743339 1.093779 4.194206 5.320474 5.289555 6.346270 5.635768 8.144492 2.564036 3.121449 3.772646 3.752405 2.529434 3.087855 0.000000 6.869186 2.720285 3.640141 4.414239 5.492307 5.593635 2.176876 3.483883 2.745701 1.093866 3.408808 4.784133 5.435369 5.346410 6.113843 6.875530 3.773044 3.785413 4.325310 3.755784 3.092099 2.533795 1.773285 0.000000 6.626262 2.781727 2.558507 4.251615 4.077723 4.769239 2.182024 2.781757 3.469412 1.090195 2.984650 3.660184 3.763275 4.910307 4.401874 7.047589 3.130302 2.586252 3.786111 4.327332 3.752814 3.758660 1.771851 1.773612 0.000000 4.918307 1.010437 3.199575 2.362657 5.467523 4.520174 2.138408 3.210841 2.420766 3.200729 1.986355 4.251417 5.959786 3.677413 6.269348 4.454934 4.091299 3.679591 3.211015 2.426989 3.502607 2.416464 4.085004 3.195523 3.667489 0.000000 4.872680 5.489438 3.201220 4.556928 1.010093 2.416401 6.097134 5.957991 7.589191 6.000852 4.269277 2.005751 2.135245 3.736049 3.027488 6.439893 6.737016 5.012126 6.352036 7.927272 8.220418 7.949878 6.770995 6.426050 5.062282 6.255286 0.000000 6.523620 4.495834 2.567693 4.905134 2.081233 3.998960 4.373414 4.145569 5.882050 3.841983 3.856510 2.690702 1.091005 4.860605 2.164366 7.591584 4.581150 3.204912 4.933744 6.482199 6.201779 6.349815 4.298503 4.497955 2.792868 5.481266 2.943909 0.000000 6.944969 6.017098 3.814617 5.934935 2.061081 4.346398 6.065882 5.719086 7.591194 5.592320 5.142589 3.308519 1.092272 5.514388 2.164531 8.318579 6.162477 4.688498 6.378071 8.122213 7.936749 8.060295 6.037458 6.187246 4.530153 6.965212 2.330458 1.759643 0.000000 6.539074 4.562587 2.930075 4.952109 2.782691 4.223997 4.492062 3.546675 5.894294 4.770527 3.990874 3.100803 2.172801 4.953065 1.092693 7.524195 4.070335 2.486659 3.847295 6.103993 6.235721 6.664454 5.180552 5.678210 4.073834 5.471686 3.453652 2.520342 3.075246 0.000000 7.956764 5.927095 4.189045 6.450196 3.432155 5.448116 5.593243 4.656333 6.995497 5.462047 5.410434 4.242233 2.164249 6.369526 1.094552 9.072861 4.850030 3.614804 5.175035 7.373445 7.137545 7.752713 5.632187 6.384044 4.628455 6.903289 3.967525 2.495504 2.500978 1.772289 0.000000 6.973583 6.082276 4.080568 5.989573 2.773875 4.566582 6.165238 5.314191 7.614509 6.276506 5.259198 3.661607 2.173565 5.610566 1.094176 8.273027 5.803785 4.242636 5.595323 7.838988 7.975732 8.324147 6.702419 7.101618 5.422902 6.973634 2.951706 3.075652 2.514370 1.773873 1.773261 0.000000 2.435807 4.569615 5.136173 2.822055 6.413047 4.280498 6.015755 6.949190 6.421717 6.606709 4.089164 5.148196 7.604856 3.018916 8.262235 1.089494 7.963864 7.002073 6.853762 6.328220 7.503317 6.063701 7.663742 6.251903 6.649660 4.066513 6.670771 7.507774 8.376384 7.725407 9.207975 8.587464 0.000000 2.364560 5.966217 6.247736 3.972006 7.164326 4.875418 7.445030 8.163776 7.892911 8.158802 5.332381 5.995038 8.478672 3.745666 9.015214 1.091912 9.225065 8.129768 7.918324 7.651250 8.984106 7.646230 9.221405 7.913777 8.119734 5.497963 7.215273 8.583484 9.206951 8.495148 10.038955 9.140289 1.782039 0.000000 2.435967 4.556839 5.126329 2.813747 6.412491 4.277452 6.004091 6.606648 6.406136 6.931549 4.079151 5.142487 7.575491 3.014879 7.915931 1.089438 7.661262 6.658221 6.253710 6.054349 7.488974 6.303159 7.947925 6.832331 6.983183 4.054109 6.650637 7.622523 8.442040 7.245870 8.892328 8.120669 1.787244 1.781899 0.000000 C10H19N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8435,-.1427,.0587;.8853,-1.7006,.0378;.5328,.5879,-.1944;-1.2807,-.9559,.0395;.0316,2.8309,-.4368;-1.7287,1.3702,-.1936;2.3677,-1.7227,-.0222;2.9713,-.9046,1.1307;2.7647,-3.1972,.1334;2.8637,-1.1985,-1.3794;.0457,-.6503,-.045;-.3897,1.5614,-.2672;1.4291,3.2548,-.4236;-2.0839,.0943,-.0415;1.9998,3.4185,.9848;-3.9862,-1.9504,.2585;4.0614,-.9914,1.1131;2.7071,.1496,1.0456;2.6128,-1.2775,2.0946;2.4186,-3.5983,1.0912;3.8518,-3.2952,.0975;2.3417,-3.8054,-.6724;3.953,-1.2832,-1.432;2.4337,-1.7839,-2.1973;2.5919,-.1522,-1.5204;.4211,-2.5911,.1499;-.6869,3.5402,-.4055;2.0156,2.5282,-.9879;1.4765,4.2031,-.9635;1.9659,2.473,1.5313;3.0426,3.747,.9324;1.4338,4.165,1.5502;-3.5729,-2.4707,-.605;-5.0565,-2.1541,.3302;-3.4902,-2.2812,1.1703; 0.5272644 0.3427978 0.2233550 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= 474 RedAO= T EigKep= 1.03D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77751341755 -1064.77751342 1 1.061193418904e+03 -5.035646763753e+03 1.640717230935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6395825704. 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= 112575 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 1.98D+02 6.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 3.36D+01 8.54D-01. 105 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 2.80D-01 9.66D-02. 105 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 1.27D-03 4.09D-03. 105 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 3.22D-06 1.55D-04. 78 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 4.09D-09 4.52D-06. 26 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 7.22D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.00D-09 XBig12= 1.12D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 632 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.567 8.141 280.430 -2.606 -8.292 176.273 295.984 2.715 302.274 -3.773 -11.226 193.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18854.300S 2023-03-13T19:39:31.000 -88.85539 -14.33436 -14.33284 -14.30259 -14.30164 -14.29719 -10.28222 -10.28040 -10.27191 -10.22132 -10.20088 -10.18927 -10.15738 -10.15459 -10.15033 -10.15005 -7.94177 -5.90563 -5.90145 -5.89608 -1.03102 -0.96675 -0.93706 -0.88314 -0.86984 -0.79654 -0.78511 -0.75347 -0.69217 -0.68526 -0.68440 -0.66180 -0.63453 -0.60945 -0.57075 -0.55431 -0.54155 -0.48710 -0.47793 -0.46805 -0.46199 -0.44528 -0.44185 -0.43376 -0.42576 -0.42478 -0.41249 -0.39778 -0.39248 -0.38213 -0.38020 -0.37149 -0.36610 -0.36422 -0.35995 -0.34834 -0.34352 -0.33361 -0.33312 -0.33077 -0.27543 -0.26329 -0.24662 -0.24088 -0.23561 -0.01960 -0.00634 0.00062 0.00915 0.01516 0.02347 0.02446 0.02948 0.03650 0.04409 0.04661 0.04866 0.05001 0.05537 0.05828 0.06563 0.06739 0.07163 0.07507 0.07836 0.08047 0.08387 0.09171 0.09518 0.09661 0.10256 0.10669 0.10777 0.11159 0.11399 0.11804 0.12442 0.13037 0.13164 0.13546 0.13642 0.14460 0.14703 0.15359 0.15874 0.15930 0.16490 0.16918 0.17576 0.18141 0.18215 0.18352 0.18804 0.18982 0.19338 0.19728 0.20033 0.20656 0.20777 0.20884 0.21511 0.22343 0.22951 0.23248 0.23658 0.24187 0.24347 0.24731 0.25152 0.25259 0.25714 0.25963 0.26266 0.26554 0.26939 0.27103 0.27362 0.27773 0.28074 0.28788 0.28896 0.29446 0.30178 0.30202 0.30725 0.31105 0.31521 0.32383 0.32732 0.33299 0.33572 0.34122 0.34195 0.35203 0.35301 0.35931 0.36264 0.37173 0.37441 0.38684 0.38741 0.39984 0.40087 0.40960 0.41978 0.42678 0.42997 0.43938 0.45357 0.46284 0.46744 0.47856 0.48824 0.50822 0.50998 0.51421 0.51838 0.52312 0.53644 0.55120 0.55636 0.57143 0.57765 0.58411 0.59278 0.59513 0.60879 0.61062 0.62242 0.62541 0.63276 0.64238 0.64641 0.65412 0.65791 0.66758 0.67998 0.68213 0.68718 0.69416 0.69725 0.70315 0.70867 0.72184 0.72426 0.73388 0.73597 0.74759 0.75802 0.75927 0.77203 0.77490 0.78395 0.79504 0.80096 0.80505 0.81159 0.81789 0.82774 0.83818 0.85418 0.86193 0.86758 0.88335 0.89429 0.90489 0.90724 0.92278 0.92506 0.92675 0.93672 0.94257 0.94874 0.96024 0.96979 0.99492 1.00195 1.00287 1.01553 1.02824 1.03327 1.03986 1.05253 1.06967 1.08116 1.10932 1.12037 1.12129 1.13307 1.15640 1.16917 1.17299 1.17694 1.19331 1.21062 1.22503 1.23386 1.27810 1.30108 1.30725 1.31114 1.32208 1.36730 1.37887 1.39213 1.39975 1.41484 1.42189 1.42909 1.44769 1.45449 1.46090 1.46976 1.47604 1.48868 1.49511 1.50981 1.53192 1.54209 1.54535 1.54948 1.55156 1.55939 1.57240 1.58808 1.59062 1.59766 1.60471 1.62264 1.62956 1.65097 1.65863 1.66370 1.66636 1.66849 1.68014 1.68706 1.69068 1.70403 1.71024 1.71463 1.72833 1.73936 1.74547 1.76307 1.77072 1.77937 1.78429 1.79404 1.79896 1.80776 1.80845 1.81819 1.85591 1.85772 1.87563 1.90726 1.91615 1.93813 1.94236 1.94706 1.97106 1.98055 1.99488 1.99855 2.03868 2.04219 2.05040 2.05775 2.08660 2.09360 2.10140 2.12696 2.14201 2.15457 2.16039 2.18113 2.18826 2.19536 2.20261 2.22331 2.23180 2.23765 2.25170 2.29101 2.32078 2.33123 2.33778 2.34503 2.36373 2.41935 2.43084 2.44137 2.44519 2.46295 2.47137 2.47471 2.49043 2.49854 2.50411 2.52050 2.52252 2.53347 2.53597 2.54168 2.54654 2.54804 2.55767 2.56372 2.57323 2.58921 2.59696 2.60521 2.60685 2.61766 2.62010 2.63820 2.65404 2.65671 2.67232 2.69940 2.71584 2.72266 2.72911 2.73383 2.74358 2.75251 2.76168 2.76555 2.79078 2.81962 2.82803 2.83592 2.84581 2.88245 2.89019 2.89885 2.90271 2.91028 2.94683 2.95066 2.96606 2.96841 2.99048 2.99289 3.02020 3.06760 3.08649 3.09733 3.17968 3.20394 3.23030 3.26197 3.30116 3.30728 3.32450 3.45937 3.49261 3.55776 3.63959 3.65245 3.68206 3.71120 3.74108 3.75444 3.76558 3.78032 3.79241 3.80336 3.81347 3.82717 3.83051 3.85939 3.86986 3.88539 3.91929 3.94306 3.94984 3.96406 3.96492 3.98038 4.23256 4.28809 4.30543 4.36126 4.47200 4.48495 4.78821 4.80954 4.86490 4.89111 5.14909 5.29686 5.33353 7.98565 17.31530 17.49329 17.52969 23.76522 23.81247 23.87330 23.89283 23.91579 23.92487 23.97807 23.98346 23.98614 24.00216 35.50934 35.62425 35.68563 35.73780 35.76444 189.16218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.112104 -0.207568 -0.267963 -0.029032 -0.294887 -0.154585 -0.161222 -0.409804 -0.493010 -0.412370 0.317181 0.359841 -0.130593 -0.361146 -0.437336 -0.710896 0.150964 0.159414 0.152179 0.161840 0.164223 0.161385 0.151242 0.152926 0.156771 0.368550 0.336950 0.165174 0.163343 0.150546 0.154104 0.150666 0.202204 0.200989 0.202022 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N N N N C C C C C C C C C C -0.112104 0.160982 -0.267963 -0.029032 0.042062 -0.154585 -0.161222 0.052754 -0.005562 0.048568 0.317181 0.359841 0.197925 -0.361146 0.017981 -0.105681 0.00000 1.77830726e+00 -5.59988213e-01 1.12209273e-01 2.90567117e+02 8.14106831e+00 2.80429545e+02 -2.60576444e+00 -8.29206089e+00 1.76273274e+02 -5.3004 -0.0009 0.0009 0.0010 6.1079 7.1863 36.7923 49.2357 64.2514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7304 49.2143 64.2323 69.8346 82.8922 100.5669 139.5561 148.4458 166.5846 183.8206 187.8296 198.3440 222.9103 247.1496 270.7721 274.4535 302.2177 313.2601 328.6805 364.2296 407.7507 425.8126 451.7169 462.6801 475.1775 486.0452 524.0460 550.9291 648.1251 665.8424 701.9172 712.4983 740.6919 777.8158 809.1623 817.6659 872.5051 922.6064 932.2094 936.4250 971.3531 974.9429 984.5018 991.9702 1000.2433 1055.4343 1064.7549 1074.7826 1100.1074 1154.5121 1173.7685 1227.5134 1238.2468 1244.1155 1264.3162 1291.0180 1334.5137 1361.6148 1375.0517 1395.8144 1398.6590 1402.0379 1406.5994 1420.2712 1426.1932 1448.5513 1465.3310 1468.3448 1471.7874 1478.4016 1482.9424 1484.2647 1485.9036 1491.3271 1496.8150 1511.0870 1533.0829 1554.1392 1579.7665 1601.5812 3020.8644 3022.9773 3026.2748 3032.4700 3048.4680 3059.3895 3083.6082 3084.2919 3089.7040 3091.3122 3095.4876 3105.6692 3112.4675 3119.8773 3124.4710 3134.9023 3146.4738 3603.9847 3620.8026 3.0470 3.4707 3.4713 3.2951 3.8556 3.2273 2.8295 2.1129 8.1846 1.7479 2.3660 1.7626 1.2562 1.4753 1.2307 3.2900 1.0505 2.8936 2.8172 2.5034 2.6384 4.3347 4.0755 1.6517 1.1577 1.5765 3.3973 4.2499 3.3879 12.0557 5.8514 6.4663 10.7850 3.7391 1.3200 10.4524 3.5514 2.3486 1.7220 1.7666 4.1343 1.2146 1.1862 1.5392 2.8203 1.3819 1.5130 2.6279 2.0086 3.4532 2.4060 2.4805 3.1688 2.6794 4.1984 3.2056 1.3391 1.2402 1.5081 1.2452 1.3387 1.4883 1.5156 1.6526 1.4545 1.0507 1.0525 1.0456 1.0817 1.0504 1.0514 1.0491 1.0912 1.1213 1.0517 1.0818 3.0933 3.7052 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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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 241.13612 3422.83894 5264.73974 8080.14555 0.99981 0.01952 7.6E-4 -0.01953 0.9998 0.00519 -6.6E-4 -0.0052 0.99999 asymmetric 1 0.02530 0.01645 0.01072 0.52726 0.34280 0.22336 775075.5 52.85 70.81 92.42 100.48 119.26 144.69 200.79 213.58 239.68 264.48 270.24 285.37 320.72 355.59 389.58 394.88 434.82 450.71 472.90 524.05 586.66 612.65 649.92 665.69 683.67 699.31 753.99 792.66 932.51 958.00 1009.90 1025.13 1065.69 1119.10 1164.20 1176.44 1255.34 1327.42 1341.24 1347.31 1397.56 1402.73 1416.48 1427.22 1439.13 1518.53 1531.94 1546.37 1582.81 1661.09 1688.79 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1064.7775134 3.34E-9 1.295E-5 0.2952107 0.313527 -1064.4639865 -1064.4630423 -1064.5287822 1.3796232,5.1597361,-6.5393592,8.8765181,-0.7149122,-1.9581639 C01 [X(C10H19N5S1)] 1.4314936 -1.191487 -0.1404963 -0.0286563 0.487335 -0.0630335 0.2507353 -0.8540923 0.0401109 -0.0416067 0.0270149 -0.1603482 -2.37305 0.5390951 0.1002146 0.2727635 -0.6426862 -0.0250538 0.154993 -0.0543285 -0.6403493 -2.346412 -0.4449696 0.1962368 -0.5148085 -1.2302925 0.1127023 0.2294051 0.1091281 -0.4308275 -2.2059727 0.7570398 0.0884704 0.9023171 -1.8031488 0.0503847 0.0912579 0.0783434 -0.3376829 -1.0303267 -0.8626476 0.1480828 -0.7189662 -1.8017278 0.0275298 0.315416 0.3356324 -0.6762739 -1.2047772 -0.0690316 0.0837377 -0.4617883 -2.8974532 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0.000002916 0.000006220 -0.000002142 -0.000000201 -0.000006273 0.000007452 -0.000002243 -0.000000195 0.000005132 0.000004007 0.000004064 222.20549999999992 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] 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 0 0 0 0 222.20549999999992 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oldchk=/home/davidvar/Almacen/Triazines/Terbutryne/gaussian/octanol/CONF8/opt-b #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 Terbutryne/ CONF8 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 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 474 A 474 742 490 65 65 1268.9986708145 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330304800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.978810 0.000000 4.444032 2.327144 0.000000 2.688776 2.290411 2.393103 0.000000 4.909562 4.635555 2.311002 4.035956 0.000000 2.612417 4.039380 2.392988 2.380358 2.300303 0.000000 6.409465 1.483775 2.955595 3.728585 5.134612 5.135767 0.000000 6.940483 2.485863 3.151132 4.390045 5.005226 5.386888 1.537187 0.000000 7.280367 2.404414 4.406372 4.625741 6.643233 6.415549 1.534903 2.508642 0.000000 6.940427 2.484931 3.166854 4.387323 5.014505 5.393985 1.537134 2.529527 2.508612 0.000000 3.923492 1.347189 1.338978 1.363739 3.503199 2.693166 2.557784 3.163233 3.729832 3.165866 0.000000 3.864994 3.515574 1.343115 2.687878 1.348313 1.354545 4.295185 4.396757 5.723204 4.408979 2.265068 0.000000 6.290911 5.006429 2.822751 5.028673 1.460459 3.684618 5.081057 4.700424 6.612226 4.775260 4.160157 2.490052 0.000000 1.778266 3.470473 2.667234 1.324676 3.481439 1.333128 4.808183 5.284567 5.862931 5.285908 2.256020 2.252413 4.740870 0.000000 6.905304 5.323959 3.399226 5.548947 2.497981 4.414280 5.251846 4.433326 6.713992 5.258587 4.629734 3.275096 1.528372 5.364688 0.000000 1.824280 4.882823 5.202781 2.890742 6.283806 4.040644 6.364101 7.089451 6.866198 7.083020 4.247102 5.053993 7.542149 2.808791 8.073655 0.000000 8.019953 3.427439 4.081064 5.449059 5.766391 6.388327 2.166256 1.093770 2.739859 2.773037 4.193317 5.313641 5.226843 6.346427 4.869726 8.149481 0.000000 6.630991 2.785340 2.541195 4.258786 4.067631 4.764749 2.181971 1.090043 3.469312 2.778940 2.985422 3.647949 3.665262 4.913156 3.345190 7.059019 1.772112 0.000000 6.864124 2.719154 3.611889 4.414299 5.472604 5.576329 2.176971 1.093910 2.748526 3.483920 3.400201 4.759478 5.318237 5.338898 4.864185 6.882621 1.773076 1.773618 0.000000 7.226391 2.657425 4.767962 4.666137 7.026144 6.598277 2.181757 2.750115 1.094533 3.472880 3.951236 6.029443 7.087864 5.932198 7.030122 6.665584 3.081478 3.759221 2.535860 0.000000 8.316095 3.368493 5.116650 5.640779 7.239376 7.279673 2.165599 2.749183 1.092096 2.748423 4.637095 6.458363 7.003079 6.836763 7.020815 7.954150 2.526462 3.751757 3.097505 1.770119 0.000000 7.225377 2.656225 4.775130 4.663468 7.030783 6.601851 2.181930 3.473041 1.094580 2.751056 3.952191 6.035483 7.123216 5.932275 7.419431 6.659532 3.750187 4.327420 3.757596 1.777302 1.770148 0.000000 8.019186 3.427147 4.090285 5.446450 5.769994 6.391845 2.166529 2.770291 2.743339 1.093779 4.194206 5.320474 5.289555 6.346270 5.635768 8.144492 2.564036 3.121449 3.772646 3.752405 2.529434 3.087855 0.000000 6.869186 2.720285 3.640141 4.414239 5.492307 5.593635 2.176876 3.483883 2.745701 1.093866 3.408808 4.784133 5.435369 5.346410 6.113843 6.875530 3.773044 3.785413 4.325310 3.755784 3.092099 2.533795 1.773285 0.000000 6.626262 2.781727 2.558507 4.251615 4.077723 4.769239 2.182024 2.781757 3.469412 1.090195 2.984650 3.660184 3.763275 4.910307 4.401874 7.047589 3.130302 2.586252 3.786111 4.327332 3.752814 3.758660 1.771851 1.773612 0.000000 4.918307 1.010437 3.199575 2.362657 5.467523 4.520174 2.138408 3.210841 2.420766 3.200729 1.986355 4.251417 5.959786 3.677413 6.269348 4.454934 4.091299 3.679591 3.211015 2.426989 3.502607 2.416464 4.085004 3.195523 3.667489 0.000000 4.872680 5.489438 3.201220 4.556928 1.010093 2.416401 6.097134 5.957991 7.589191 6.000852 4.269277 2.005751 2.135245 3.736049 3.027488 6.439893 6.737016 5.012126 6.352036 7.927272 8.220418 7.949878 6.770995 6.426050 5.062282 6.255286 0.000000 6.523620 4.495834 2.567693 4.905134 2.081233 3.998960 4.373414 4.145569 5.882050 3.841983 3.856510 2.690702 1.091005 4.860605 2.164366 7.591584 4.581150 3.204912 4.933744 6.482199 6.201779 6.349815 4.298503 4.497955 2.792868 5.481266 2.943909 0.000000 6.944969 6.017098 3.814617 5.934935 2.061081 4.346398 6.065882 5.719086 7.591194 5.592320 5.142589 3.308519 1.092272 5.514388 2.164531 8.318579 6.162477 4.688498 6.378071 8.122213 7.936749 8.060295 6.037458 6.187246 4.530153 6.965212 2.330458 1.759643 0.000000 6.539074 4.562587 2.930075 4.952109 2.782691 4.223997 4.492062 3.546675 5.894294 4.770527 3.990874 3.100803 2.172801 4.953065 1.092693 7.524195 4.070335 2.486659 3.847295 6.103993 6.235721 6.664454 5.180552 5.678210 4.073834 5.471686 3.453652 2.520342 3.075246 0.000000 7.956764 5.927095 4.189045 6.450196 3.432155 5.448116 5.593243 4.656333 6.995497 5.462047 5.410434 4.242233 2.164249 6.369526 1.094552 9.072861 4.850030 3.614804 5.175035 7.373445 7.137545 7.752713 5.632187 6.384044 4.628455 6.903289 3.967525 2.495504 2.500978 1.772289 0.000000 6.973583 6.082276 4.080568 5.989573 2.773875 4.566582 6.165238 5.314191 7.614509 6.276506 5.259198 3.661607 2.173565 5.610566 1.094176 8.273027 5.803785 4.242636 5.595323 7.838988 7.975732 8.324147 6.702419 7.101618 5.422902 6.973634 2.951706 3.075652 2.514370 1.773873 1.773261 0.000000 2.435807 4.569615 5.136173 2.822055 6.413047 4.280498 6.015755 6.949190 6.421717 6.606709 4.089164 5.148196 7.604856 3.018916 8.262235 1.089494 7.963864 7.002073 6.853762 6.328220 7.503317 6.063701 7.663742 6.251903 6.649660 4.066513 6.670771 7.507774 8.376384 7.725407 9.207975 8.587464 0.000000 2.364560 5.966217 6.247736 3.972006 7.164326 4.875418 7.445030 8.163776 7.892911 8.158802 5.332381 5.995038 8.478672 3.745666 9.015214 1.091912 9.225065 8.129768 7.918324 7.651250 8.984106 7.646230 9.221405 7.913777 8.119734 5.497963 7.215273 8.583484 9.206951 8.495148 10.038955 9.140289 1.782039 0.000000 2.435967 4.556839 5.126329 2.813747 6.412491 4.277452 6.004091 6.606648 6.406136 6.931549 4.079151 5.142487 7.575491 3.014879 7.915931 1.089438 7.661262 6.658221 6.253710 6.054349 7.488974 6.303159 7.947925 6.832331 6.983183 4.054109 6.650637 7.622523 8.442040 7.245870 8.892328 8.120669 1.787244 1.781899 0.000000 C10H19N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8435,-.1427,.0587;.8853,-1.7006,.0378;.5328,.5879,-.1944;-1.2807,-.9559,.0395;.0316,2.8309,-.4368;-1.7287,1.3702,-.1936;2.3677,-1.7227,-.0222;2.9713,-.9046,1.1307;2.7647,-3.1972,.1334;2.8637,-1.1985,-1.3794;.0457,-.6503,-.045;-.3897,1.5614,-.2672;1.4291,3.2548,-.4236;-2.0839,.0943,-.0415;1.9998,3.4185,.9848;-3.9862,-1.9504,.2585;4.0614,-.9914,1.1131;2.7071,.1496,1.0456;2.6128,-1.2775,2.0946;2.4186,-3.5983,1.0912;3.8518,-3.2952,.0975;2.3417,-3.8054,-.6724;3.953,-1.2832,-1.432;2.4337,-1.7839,-2.1973;2.5919,-.1522,-1.5204;.4211,-2.5911,.1499;-.6869,3.5402,-.4055;2.0156,2.5282,-.9879;1.4765,4.2031,-.9635;1.9659,2.473,1.5313;3.0426,3.747,.9324;1.4338,4.165,1.5502;-3.5729,-2.4707,-.605;-5.0565,-2.1541,.3302;-3.4902,-2.2812,1.1703; 0.5272644 0.3427978 0.2233550 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= 474 RedAO= T EigKep= 1.03D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77751341755 -1064.77751342 1 1.061193419362e+03 -5.035646762871e+03 1.640717229594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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. PT210.200S 2023-03-13T19:39:58.000 -88.85539 -14.33436 -14.33284 -14.30259 -14.30164 -14.29719 -10.28222 -10.28040 -10.27191 -10.22132 -10.20088 -10.18927 -10.15738 -10.15459 -10.15033 -10.15005 -7.94177 -5.90563 -5.90145 -5.89608 -1.03102 -0.96675 -0.93706 -0.88314 -0.86984 -0.79654 -0.78511 -0.75347 -0.69217 -0.68526 -0.68440 -0.66180 -0.63453 -0.60945 -0.57075 -0.55431 -0.54155 -0.48710 -0.47793 -0.46805 -0.46199 -0.44528 -0.44185 -0.43376 -0.42576 -0.42478 -0.41249 -0.39778 -0.39248 -0.38213 -0.38020 -0.37149 -0.36610 -0.36422 -0.35995 -0.34834 -0.34353 -0.33361 -0.33312 -0.33077 -0.27543 -0.26329 -0.24662 -0.24088 -0.23561 -0.01960 -0.00634 0.00062 0.00915 0.01516 0.02347 0.02446 0.02948 0.03650 0.04409 0.04661 0.04866 0.05001 0.05537 0.05828 0.06563 0.06739 0.07163 0.07507 0.07836 0.08047 0.08387 0.09171 0.09518 0.09661 0.10256 0.10669 0.10777 0.11159 0.11399 0.11804 0.12442 0.13037 0.13164 0.13546 0.13642 0.14460 0.14703 0.15359 0.15874 0.15930 0.16490 0.16918 0.17576 0.18141 0.18215 0.18352 0.18804 0.18982 0.19338 0.19728 0.20033 0.20656 0.20777 0.20884 0.21511 0.22343 0.22951 0.23248 0.23658 0.24187 0.24347 0.24731 0.25152 0.25259 0.25714 0.25963 0.26266 0.26554 0.26939 0.27103 0.27362 0.27773 0.28074 0.28788 0.28896 0.29446 0.30178 0.30202 0.30725 0.31105 0.31521 0.32383 0.32732 0.33299 0.33572 0.34122 0.34195 0.35203 0.35301 0.35931 0.36264 0.37173 0.37441 0.38684 0.38741 0.39984 0.40087 0.40960 0.41978 0.42678 0.42997 0.43938 0.45357 0.46284 0.46744 0.47856 0.48824 0.50822 0.50998 0.51421 0.51838 0.52312 0.53644 0.55120 0.55636 0.57143 0.57765 0.58411 0.59278 0.59513 0.60879 0.61062 0.62242 0.62541 0.63276 0.64238 0.64641 0.65412 0.65791 0.66758 0.67998 0.68213 0.68718 0.69416 0.69725 0.70315 0.70867 0.72184 0.72426 0.73388 0.73597 0.74759 0.75802 0.75927 0.77203 0.77490 0.78395 0.79504 0.80096 0.80505 0.81159 0.81789 0.82774 0.83818 0.85418 0.86193 0.86758 0.88335 0.89429 0.90489 0.90724 0.92278 0.92506 0.92675 0.93672 0.94257 0.94874 0.96024 0.96979 0.99492 1.00195 1.00287 1.01553 1.02824 1.03327 1.03986 1.05253 1.06967 1.08116 1.10932 1.12037 1.12129 1.13307 1.15640 1.16917 1.17299 1.17694 1.19331 1.21062 1.22503 1.23386 1.27810 1.30108 1.30725 1.31114 1.32208 1.36730 1.37887 1.39213 1.39975 1.41484 1.42189 1.42909 1.44769 1.45449 1.46090 1.46976 1.47604 1.48868 1.49511 1.50981 1.53192 1.54209 1.54535 1.54948 1.55156 1.55939 1.57240 1.58808 1.59062 1.59766 1.60471 1.62264 1.62956 1.65097 1.65863 1.66370 1.66636 1.66849 1.68014 1.68706 1.69068 1.70403 1.71024 1.71463 1.72833 1.73936 1.74547 1.76307 1.77072 1.77937 1.78429 1.79404 1.79896 1.80776 1.80845 1.81819 1.85591 1.85772 1.87563 1.90726 1.91615 1.93813 1.94236 1.94706 1.97106 1.98055 1.99488 1.99855 2.03868 2.04219 2.05040 2.05775 2.08660 2.09360 2.10140 2.12696 2.14201 2.15457 2.16039 2.18113 2.18826 2.19536 2.20261 2.22331 2.23180 2.23765 2.25170 2.29101 2.32078 2.33123 2.33778 2.34503 2.36373 2.41935 2.43084 2.44137 2.44519 2.46295 2.47137 2.47471 2.49043 2.49854 2.50411 2.52050 2.52252 2.53347 2.53597 2.54168 2.54654 2.54804 2.55767 2.56372 2.57323 2.58921 2.59696 2.60521 2.60685 2.61766 2.62010 2.63820 2.65404 2.65671 2.67232 2.69940 2.71584 2.72266 2.72911 2.73383 2.74358 2.75251 2.76168 2.76555 2.79078 2.81962 2.82803 2.83592 2.84581 2.88245 2.89019 2.89885 2.90271 2.91028 2.94683 2.95066 2.96606 2.96841 2.99048 2.99289 3.02020 3.06760 3.08649 3.09733 3.17968 3.20394 3.23030 3.26197 3.30116 3.30728 3.32450 3.45937 3.49261 3.55776 3.63959 3.65245 3.68206 3.71120 3.74108 3.75444 3.76558 3.78032 3.79241 3.80336 3.81347 3.82717 3.83051 3.85939 3.86986 3.88539 3.91929 3.94306 3.94984 3.96406 3.96492 3.98038 4.23256 4.28809 4.30543 4.36125 4.47200 4.48495 4.78821 4.80954 4.86490 4.89111 5.14909 5.29686 5.33353 7.98565 17.31530 17.49329 17.52969 23.76522 23.81247 23.87330 23.89283 23.91579 23.92487 23.97807 23.98346 23.98614 24.00216 35.50934 35.62425 35.68563 35.73780 35.76444 189.16218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.112104 -0.207567 -0.267963 -0.029031 -0.294888 -0.154585 -0.161222 -0.409804 -0.493010 -0.412370 0.317181 0.359841 -0.130593 -0.361147 -0.437336 -0.710896 0.150965 0.159414 0.152179 0.161840 0.164223 0.161385 0.151242 0.152925 0.156771 0.368550 0.336950 0.165174 0.163343 0.150546 0.154104 0.150666 0.202204 0.200989 0.202022 -0.00000 4.5200 -1.4234 0.2852 4.7474 -105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834 -5.4588 14.3496 -8.8908 7.2648 -1.4936 -1.5834 23.5507 37.2515 0.6081 11.6757 -47.0046 3.9225 2.6286 -3.4445 -4.4266 -0.3183 -3788.8071 -2264.0633 -404.6980 162.7687 -31.8906 36.2744 -32.7798 -2.7742 -5.9136 -1006.1806 -756.1414 -494.1298 -14.2246 -9.4596 6.7368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE DAVIDVAR 2023-03-13T00:00:00.000 0 Wavefunction Terbutryne/ CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7775134 RMSD=4.021e-09 Dipole=1.4314969,-1.1914852,-0.1404962 Quadrupole=1.3796207,5.159738,-6.5393586,8.8765238,-0.7149113,-1.9581614 PG=C01 [X(C10H19N5S1)] 0 -1.9188603909 3.2456157846 -0.0570186916 0 1.9546915525 0.1181646737 -0.1135666456 0 -0.1513122977 -0.8242990285 0.1899300724 0 0.1545612009 1.5339024615 -0.0789024052 0 -2.2993738612 -1.6170064443 0.503264942 0 -2.0348085498 0.6513139553 0.2273654231 0 2.7790369985 -1.1145398521 -0.0637556899 0 2.3862108569 -2.0780130979 -1.195281401 0 4.2279023522 -0.6501751993 -0.2664449795 0 2.6471489862 -1.8006550334 1.3054168142 0 0.6198228156 0.2548186987 0.0063070321 0 -1.4669165283 -0.5764052328 0.2980556114 0 -1.897633554 -3.0210920347 0.493879112 0 -1.1605900209 1.6399862837 0.0389504318 0 -1.7663044407 -3.6047903462 -0.9125246068 0 -0.4842548799 4.343652248 -0.3104335094 0 3.0509074121 -2.9466026904 -1.187275592 0 1.360333735 -2.426877945 -1.0766951924 0 2.4770757164 -1.5852301988 -2.1676745853 0 4.3492915652 -0.1524024146 -1.233651732 0 4.9008962484 -1.5098735388 -0.2405120498 0 4.5323786026 0.043918169 0.523260342 0 3.3105598604 -2.6692098737 1.3484521181 0 2.9290385291 -1.1128838583 2.1079453161 0 1.6252664914 -2.1381571104 1.4796986881 0 2.4473666458 0.9897989959 -0.2496132663 0 -3.2855202912 -1.3984318201 0.4980255442 0 -0.9532067946 -3.1135277171 1.0322152024 0 -2.6525562042 -3.5692374133 1.0619348214 0 -1.0065008483 -3.0695820905 -1.4871801661 0 -1.4749557208 -4.6583861291 -0.8568933476 0 -2.7163710646 -3.5404264989 -1.4514605546 0 0.2016929378 4.2881510576 0.5341924028 0 -0.8957680895 5.3525605229 -0.3813813771 0 0.0362258955 4.0964329584 -1.2350182985 Gaussian 16 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] 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 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9189,3.2456,-.057;1.9547,.1182,-.1136;-.1513,-.8243,.1899;.1546,1.5339,-.0789;-2.2994,-1.617,.5033;-2.0348,.6513,.2274;2.779,-1.1145,-.0638;2.3862,-2.078,-1.1953;4.2279,-.6502,-.2664;2.6471,-1.8007,1.3054;.6198,.2548,.0063;-1.4669,-.5764,.2981;-1.8976,-3.0211,.4939;-1.1606,1.64,.0389;-1.7663,-3.6048,-.9125;-.4843,4.3437,-.3104;3.0509,-2.9466,-1.1873;1.3603,-2.4269,-1.0767;2.4771,-1.5852,-2.1677;4.3493,-.1524,-1.2337;4.9009,-1.5099,-.2405;4.5324,.0439,.5233;3.3106,-2.6692,1.3485;2.929,-1.1129,2.1079;1.6253,-2.1382,1.4797;2.4474,.9898,-.2496;-3.2855,-1.3984,.498;-.9532,-3.1135,1.0322;-2.6526,-3.5692,1.0619;-1.0065,-3.0696,-1.4872;-1.475,-4.6584,-.8569;-2.7164,-3.5404,-1.4515;.2017,4.2882,.5342;-.8958,5.3526,-.3814;.0362,4.0964,-1.235; oldchk=/home/davidvar/Almacen/Triazines/Terbutryne/gaussian/octanol/CONF8/opt-b #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 Terbutryne/ CONF8 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 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 474 A 474 742 490 65 65 1268.9986708145 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330304800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.978810 0.000000 4.444032 2.327144 0.000000 2.688776 2.290411 2.393103 0.000000 4.909562 4.635555 2.311002 4.035956 0.000000 2.612417 4.039380 2.392988 2.380358 2.300303 0.000000 6.409465 1.483775 2.955595 3.728585 5.134612 5.135767 0.000000 6.940483 2.485863 3.151132 4.390045 5.005226 5.386888 1.537187 0.000000 7.280367 2.404414 4.406372 4.625741 6.643233 6.415549 1.534903 2.508642 0.000000 6.940427 2.484931 3.166854 4.387323 5.014505 5.393985 1.537134 2.529527 2.508612 0.000000 3.923492 1.347189 1.338978 1.363739 3.503199 2.693166 2.557784 3.163233 3.729832 3.165866 0.000000 3.864994 3.515574 1.343115 2.687878 1.348313 1.354545 4.295185 4.396757 5.723204 4.408979 2.265068 0.000000 6.290911 5.006429 2.822751 5.028673 1.460459 3.684618 5.081057 4.700424 6.612226 4.775260 4.160157 2.490052 0.000000 1.778266 3.470473 2.667234 1.324676 3.481439 1.333128 4.808183 5.284567 5.862931 5.285908 2.256020 2.252413 4.740870 0.000000 6.905304 5.323959 3.399226 5.548947 2.497981 4.414280 5.251846 4.433326 6.713992 5.258587 4.629734 3.275096 1.528372 5.364688 0.000000 1.824280 4.882823 5.202781 2.890742 6.283806 4.040644 6.364101 7.089451 6.866198 7.083020 4.247102 5.053993 7.542149 2.808791 8.073655 0.000000 8.019953 3.427439 4.081064 5.449059 5.766391 6.388327 2.166256 1.093770 2.739859 2.773037 4.193317 5.313641 5.226843 6.346427 4.869726 8.149481 0.000000 6.630991 2.785340 2.541195 4.258786 4.067631 4.764749 2.181971 1.090043 3.469312 2.778940 2.985422 3.647949 3.665262 4.913156 3.345190 7.059019 1.772112 0.000000 6.864124 2.719154 3.611889 4.414299 5.472604 5.576329 2.176971 1.093910 2.748526 3.483920 3.400201 4.759478 5.318237 5.338898 4.864185 6.882621 1.773076 1.773618 0.000000 7.226391 2.657425 4.767962 4.666137 7.026144 6.598277 2.181757 2.750115 1.094533 3.472880 3.951236 6.029443 7.087864 5.932198 7.030122 6.665584 3.081478 3.759221 2.535860 0.000000 8.316095 3.368493 5.116650 5.640779 7.239376 7.279673 2.165599 2.749183 1.092096 2.748423 4.637095 6.458363 7.003079 6.836763 7.020815 7.954150 2.526462 3.751757 3.097505 1.770119 0.000000 7.225377 2.656225 4.775130 4.663468 7.030783 6.601851 2.181930 3.473041 1.094580 2.751056 3.952191 6.035483 7.123216 5.932275 7.419431 6.659532 3.750187 4.327420 3.757596 1.777302 1.770148 0.000000 8.019186 3.427147 4.090285 5.446450 5.769994 6.391845 2.166529 2.770291 2.743339 1.093779 4.194206 5.320474 5.289555 6.346270 5.635768 8.144492 2.564036 3.121449 3.772646 3.752405 2.529434 3.087855 0.000000 6.869186 2.720285 3.640141 4.414239 5.492307 5.593635 2.176876 3.483883 2.745701 1.093866 3.408808 4.784133 5.435369 5.346410 6.113843 6.875530 3.773044 3.785413 4.325310 3.755784 3.092099 2.533795 1.773285 0.000000 6.626262 2.781727 2.558507 4.251615 4.077723 4.769239 2.182024 2.781757 3.469412 1.090195 2.984650 3.660184 3.763275 4.910307 4.401874 7.047589 3.130302 2.586252 3.786111 4.327332 3.752814 3.758660 1.771851 1.773612 0.000000 4.918307 1.010437 3.199575 2.362657 5.467523 4.520174 2.138408 3.210841 2.420766 3.200729 1.986355 4.251417 5.959786 3.677413 6.269348 4.454934 4.091299 3.679591 3.211015 2.426989 3.502607 2.416464 4.085004 3.195523 3.667489 0.000000 4.872680 5.489438 3.201220 4.556928 1.010093 2.416401 6.097134 5.957991 7.589191 6.000852 4.269277 2.005751 2.135245 3.736049 3.027488 6.439893 6.737016 5.012126 6.352036 7.927272 8.220418 7.949878 6.770995 6.426050 5.062282 6.255286 0.000000 6.523620 4.495834 2.567693 4.905134 2.081233 3.998960 4.373414 4.145569 5.882050 3.841983 3.856510 2.690702 1.091005 4.860605 2.164366 7.591584 4.581150 3.204912 4.933744 6.482199 6.201779 6.349815 4.298503 4.497955 2.792868 5.481266 2.943909 0.000000 6.944969 6.017098 3.814617 5.934935 2.061081 4.346398 6.065882 5.719086 7.591194 5.592320 5.142589 3.308519 1.092272 5.514388 2.164531 8.318579 6.162477 4.688498 6.378071 8.122213 7.936749 8.060295 6.037458 6.187246 4.530153 6.965212 2.330458 1.759643 0.000000 6.539074 4.562587 2.930075 4.952109 2.782691 4.223997 4.492062 3.546675 5.894294 4.770527 3.990874 3.100803 2.172801 4.953065 1.092693 7.524195 4.070335 2.486659 3.847295 6.103993 6.235721 6.664454 5.180552 5.678210 4.073834 5.471686 3.453652 2.520342 3.075246 0.000000 7.956764 5.927095 4.189045 6.450196 3.432155 5.448116 5.593243 4.656333 6.995497 5.462047 5.410434 4.242233 2.164249 6.369526 1.094552 9.072861 4.850030 3.614804 5.175035 7.373445 7.137545 7.752713 5.632187 6.384044 4.628455 6.903289 3.967525 2.495504 2.500978 1.772289 0.000000 6.973583 6.082276 4.080568 5.989573 2.773875 4.566582 6.165238 5.314191 7.614509 6.276506 5.259198 3.661607 2.173565 5.610566 1.094176 8.273027 5.803785 4.242636 5.595323 7.838988 7.975732 8.324147 6.702419 7.101618 5.422902 6.973634 2.951706 3.075652 2.514370 1.773873 1.773261 0.000000 2.435807 4.569615 5.136173 2.822055 6.413047 4.280498 6.015755 6.949190 6.421717 6.606709 4.089164 5.148196 7.604856 3.018916 8.262235 1.089494 7.963864 7.002073 6.853762 6.328220 7.503317 6.063701 7.663742 6.251903 6.649660 4.066513 6.670771 7.507774 8.376384 7.725407 9.207975 8.587464 0.000000 2.364560 5.966217 6.247736 3.972006 7.164326 4.875418 7.445030 8.163776 7.892911 8.158802 5.332381 5.995038 8.478672 3.745666 9.015214 1.091912 9.225065 8.129768 7.918324 7.651250 8.984106 7.646230 9.221405 7.913777 8.119734 5.497963 7.215273 8.583484 9.206951 8.495148 10.038955 9.140289 1.782039 0.000000 2.435967 4.556839 5.126329 2.813747 6.412491 4.277452 6.004091 6.606648 6.406136 6.931549 4.079151 5.142487 7.575491 3.014879 7.915931 1.089438 7.661262 6.658221 6.253710 6.054349 7.488974 6.303159 7.947925 6.832331 6.983183 4.054109 6.650637 7.622523 8.442040 7.245870 8.892328 8.120669 1.787244 1.781899 0.000000 C10H19N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8435,-.1427,.0587;.8853,-1.7006,.0378;.5328,.5879,-.1944;-1.2807,-.9559,.0395;.0316,2.8309,-.4368;-1.7287,1.3702,-.1936;2.3677,-1.7227,-.0222;2.9713,-.9046,1.1307;2.7647,-3.1972,.1334;2.8637,-1.1985,-1.3794;.0457,-.6503,-.045;-.3897,1.5614,-.2672;1.4291,3.2548,-.4236;-2.0839,.0943,-.0415;1.9998,3.4185,.9848;-3.9862,-1.9504,.2585;4.0614,-.9914,1.1131;2.7071,.1496,1.0456;2.6128,-1.2775,2.0946;2.4186,-3.5983,1.0912;3.8518,-3.2952,.0975;2.3417,-3.8054,-.6724;3.953,-1.2832,-1.432;2.4337,-1.7839,-2.1973;2.5919,-.1522,-1.5204;.4211,-2.5911,.1499;-.6869,3.5402,-.4055;2.0156,2.5282,-.9879;1.4765,4.2031,-.9635;1.9659,2.473,1.5313;3.0426,3.747,.9324;1.4338,4.165,1.5502;-3.5729,-2.4707,-.605;-5.0565,-2.1541,.3302;-3.4902,-2.2812,1.1703; 0.5272644 0.3427978 0.2233550 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= 474 RedAO= T EigKep= 1.03D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77751341755 -1064.77751342 1 1.061193419362e+03 -5.035646762871e+03 1.640717229594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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 5.0170 247.13 0.0577 0.000 63 67 -0.17042 64 66 -0.26548 64 67 0.18515 65 66 0.57668 65 67 0.15225 -1064.59314362 2 Singlet-A 5.2908 234.34 0.4086 0.000 63 66 0.14364 64 66 0.59035 64 67 -0.12820 65 66 0.31722 3 Singlet-A 5.3702 230.87 0.0062 0.000 62 66 0.65383 63 66 -0.21984 65 67 0.10228 4 Singlet-A 5.4670 226.78 0.0152 0.000 62 66 0.25295 63 66 0.55717 64 66 -0.13012 65 67 -0.30634 5 Singlet-A 5.5586 223.05 0.0031 0.000 61 66 0.61210 62 67 -0.30454 63 66 0.12001 6 Singlet-A 5.5976 221.50 0.1926 0.000 61 66 -0.14095 63 66 0.24608 64 66 0.10280 64 67 0.28215 64 69 -0.11066 65 66 -0.15650 65 67 0.49415 7 Singlet-A 5.6167 220.74 0.0278 0.000 62 67 0.14457 64 67 0.11967 64 68 0.32841 64 69 0.28085 65 67 0.12546 65 68 0.37706 65 69 0.23519 8 Singlet-A 5.6714 218.61 0.0239 0.000 61 66 0.28535 62 67 0.54753 64 67 0.21423 65 68 -0.19580 9 Singlet-A 5.7108 217.10 0.0386 0.000 64 67 0.30498 64 68 -0.25061 65 67 -0.17042 65 68 0.43788 65 69 -0.24235 10 Singlet-A 5.7693 214.90 0.1578 0.000 62 67 -0.18374 63 66 -0.16544 63 67 0.20771 64 67 0.43359 64 68 0.16875 65 67 -0.24147 65 68 -0.23958 65 69 0.10725 PT10347S 2023-03-13T20:01:35.000 -88.85539 -14.33436 -14.33284 -14.30259 -14.30164 -14.29719 -10.28222 -10.28040 -10.27191 -10.22132 -10.20088 -10.18927 -10.15738 -10.15459 -10.15033 -10.15005 -7.94177 -5.90563 -5.90145 -5.89608 -1.03102 -0.96675 -0.93706 -0.88314 -0.86984 -0.79654 -0.78511 -0.75347 -0.69217 -0.68526 -0.68440 -0.66180 -0.63453 -0.60945 -0.57075 -0.55431 -0.54155 -0.48710 -0.47793 -0.46805 -0.46199 -0.44528 -0.44185 -0.43376 -0.42576 -0.42478 -0.41249 -0.39778 -0.39248 -0.38213 -0.38020 -0.37149 -0.36610 -0.36422 -0.35995 -0.34834 -0.34353 -0.33361 -0.33312 -0.33077 -0.27543 -0.26329 -0.24662 -0.24088 -0.23561 -0.01960 -0.00634 0.00062 0.00915 0.01516 0.02347 0.02446 0.02948 0.03650 0.04409 0.04661 0.04866 0.05001 0.05537 0.05828 0.06563 0.06739 0.07163 0.07507 0.07836 0.08047 0.08387 0.09171 0.09518 0.09661 0.10256 0.10669 0.10777 0.11159 0.11399 0.11804 0.12442 0.13037 0.13164 0.13546 0.13642 0.14460 0.14703 0.15359 0.15874 0.15930 0.16490 0.16918 0.17576 0.18141 0.18215 0.18352 0.18804 0.18982 0.19338 0.19728 0.20033 0.20656 0.20777 0.20884 0.21511 0.22343 0.22951 0.23248 0.23658 0.24187 0.24347 0.24731 0.25152 0.25259 0.25714 0.25963 0.26266 0.26554 0.26939 0.27103 0.27362 0.27773 0.28074 0.28788 0.28896 0.29446 0.30178 0.30202 0.30725 0.31105 0.31521 0.32383 0.32732 0.33299 0.33572 0.34122 0.34195 0.35203 0.35301 0.35931 0.36264 0.37173 0.37441 0.38684 0.38741 0.39984 0.40087 0.40960 0.41978 0.42678 0.42997 0.43938 0.45357 0.46284 0.46744 0.47856 0.48824 0.50822 0.50998 0.51421 0.51838 0.52312 0.53644 0.55120 0.55636 0.57143 0.57765 0.58411 0.59278 0.59513 0.60879 0.61062 0.62242 0.62541 0.63276 0.64238 0.64641 0.65412 0.65791 0.66758 0.67998 0.68213 0.68718 0.69416 0.69725 0.70315 0.70867 0.72184 0.72426 0.73388 0.73597 0.74759 0.75802 0.75927 0.77203 0.77490 0.78395 0.79504 0.80096 0.80505 0.81159 0.81789 0.82774 0.83818 0.85418 0.86193 0.86758 0.88335 0.89429 0.90489 0.90724 0.92278 0.92506 0.92675 0.93672 0.94257 0.94874 0.96024 0.96979 0.99492 1.00195 1.00287 1.01553 1.02824 1.03327 1.03986 1.05253 1.06967 1.08116 1.10932 1.12037 1.12129 1.13307 1.15640 1.16917 1.17299 1.17694 1.19331 1.21062 1.22503 1.23386 1.27810 1.30108 1.30725 1.31114 1.32208 1.36730 1.37887 1.39213 1.39975 1.41484 1.42189 1.42909 1.44769 1.45449 1.46090 1.46976 1.47604 1.48868 1.49511 1.50981 1.53192 1.54209 1.54535 1.54948 1.55156 1.55939 1.57240 1.58808 1.59062 1.59766 1.60471 1.62264 1.62956 1.65097 1.65863 1.66370 1.66636 1.66849 1.68014 1.68706 1.69068 1.70403 1.71024 1.71463 1.72833 1.73936 1.74547 1.76307 1.77072 1.77937 1.78429 1.79404 1.79896 1.80776 1.80845 1.81819 1.85591 1.85772 1.87563 1.90726 1.91615 1.93813 1.94236 1.94706 1.97106 1.98055 1.99488 1.99855 2.03868 2.04219 2.05040 2.05775 2.08660 2.09360 2.10140 2.12696 2.14201 2.15457 2.16039 2.18113 2.18826 2.19536 2.20261 2.22331 2.23180 2.23765 2.25170 2.29101 2.32078 2.33123 2.33778 2.34503 2.36373 2.41935 2.43084 2.44137 2.44519 2.46295 2.47137 2.47471 2.49043 2.49854 2.50411 2.52050 2.52252 2.53347 2.53597 2.54168 2.54654 2.54804 2.55767 2.56372 2.57323 2.58921 2.59696 2.60521 2.60685 2.61766 2.62010 2.63820 2.65404 2.65671 2.67232 2.69940 2.71584 2.72266 2.72911 2.73383 2.74358 2.75251 2.76168 2.76555 2.79078 2.81962 2.82803 2.83592 2.84581 2.88245 2.89019 2.89885 2.90271 2.91028 2.94683 2.95066 2.96606 2.96841 2.99048 2.99289 3.02020 3.06760 3.08649 3.09733 3.17968 3.20394 3.23030 3.26197 3.30116 3.30728 3.32450 3.45937 3.49261 3.55776 3.63959 3.65245 3.68206 3.71120 3.74108 3.75444 3.76558 3.78032 3.79241 3.80336 3.81347 3.82717 3.83051 3.85939 3.86986 3.88539 3.91929 3.94306 3.94984 3.96406 3.96492 3.98038 4.23256 4.28809 4.30543 4.36125 4.47200 4.48495 4.78821 4.80954 4.86490 4.89111 5.14909 5.29686 5.33353 7.98565 17.31530 17.49329 17.52969 23.76522 23.81247 23.87330 23.89283 23.91579 23.92487 23.97807 23.98346 23.98614 24.00216 35.50934 35.62425 35.68563 35.73780 35.76444 189.16218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.112104 -0.207567 -0.267963 -0.029031 -0.294888 -0.154585 -0.161222 -0.409804 -0.493010 -0.412370 0.317181 0.359841 -0.130593 -0.361147 -0.437336 -0.710896 0.150965 0.159414 0.152179 0.161840 0.164223 0.161385 0.151242 0.152925 0.156771 0.368550 0.336950 0.165174 0.163343 0.150546 0.154104 0.150666 0.202204 0.200989 0.202022 -0.00000 4.5200 -1.4234 0.2852 4.7474 -105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834 -5.4588 14.3496 -8.8908 7.2648 -1.4936 -1.5834 23.5507 37.2515 0.6081 11.6757 -47.0046 3.9225 2.6286 -3.4445 -4.4266 -0.3183 -3788.8071 -2264.0633 -404.6980 162.7687 -31.8906 36.2744 -32.7798 -2.7742 -5.9136 -1006.1806 -756.1414 -494.1298 -14.2246 -9.4596 6.7368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE DAVIDVAR 2023-03-13T00:00:00.000 0 Electronic spectrum Terbutryne/ CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7775134 RMSD=4.017e-09 PG=C01 [X(C10H19N5S1)] 0 -1.9188603909 3.2456157846 -0.0570186916 0 1.9546915525 0.1181646737 -0.1135666456 0 -0.1513122977 -0.8242990285 0.1899300724 0 0.1545612009 1.5339024615 -0.0789024052 0 -2.2993738612 -1.6170064443 0.503264942 0 -2.0348085498 0.6513139553 0.2273654231 0 2.7790369985 -1.1145398521 -0.0637556899 0 2.3862108569 -2.0780130979 -1.195281401 0 4.2279023522 -0.6501751993 -0.2664449795 0 2.6471489862 -1.8006550334 1.3054168142 0 0.6198228156 0.2548186987 0.0063070321 0 -1.4669165283 -0.5764052328 0.2980556114 0 -1.897633554 -3.0210920347 0.493879112 0 -1.1605900209 1.6399862837 0.0389504318 0 -1.7663044407 -3.6047903462 -0.9125246068 0 -0.4842548799 4.343652248 -0.3104335094 0 3.0509074121 -2.9466026904 -1.187275592 0 1.360333735 -2.426877945 -1.0766951924 0 2.4770757164 -1.5852301988 -2.1676745853 0 4.3492915652 -0.1524024146 -1.233651732 0 4.9008962484 -1.5098735388 -0.2405120498 0 4.5323786026 0.043918169 0.523260342 0 3.3105598604 -2.6692098737 1.3484521181 0 2.9290385291 -1.1128838583 2.1079453161 0 1.6252664914 -2.1381571104 1.4796986881 0 2.4473666458 0.9897989959 -0.2496132663 0 -3.2855202912 -1.3984318201 0.4980255442 0 -0.9532067946 -3.1135277171 1.0322152024 0 -2.6525562042 -3.5692374133 1.0619348214 0 -1.0065008483 -3.0695820905 -1.4871801661 0 -1.4749557208 -4.6583861291 -0.8568933476 0 -2.7163710646 -3.5404264989 -1.4514605546 0 0.2016929378 4.2881510576 0.5341924028 0 -0.8957680895 5.3525605229 -0.3813813771 0 0.0362258955 4.0964329584 -1.2350182985 Gaussian 16 13-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] 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 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9189,3.2456,-.057;1.9547,.1182,-.1136;-.1513,-.8243,.1899;.1546,1.5339,-.0789;-2.2994,-1.617,.5033;-2.0348,.6513,.2274;2.779,-1.1145,-.0638;2.3862,-2.078,-1.1953;4.2279,-.6502,-.2664;2.6471,-1.8007,1.3054;.6198,.2548,.0063;-1.4669,-.5764,.2981;-1.8976,-3.0211,.4939;-1.1606,1.64,.0389;-1.7663,-3.6048,-.9125;-.4843,4.3437,-.3104;3.0509,-2.9466,-1.1873;1.3603,-2.4269,-1.0767;2.4771,-1.5852,-2.1677;4.3493,-.1524,-1.2337;4.9009,-1.5099,-.2405;4.5324,.0439,.5233;3.3106,-2.6692,1.3485;2.929,-1.1129,2.1079;1.6253,-2.1382,1.4797;2.4474,.9898,-.2496;-3.2855,-1.3984,.498;-.9532,-3.1135,1.0322;-2.6526,-3.5692,1.0619;-1.0065,-3.0696,-1.4872;-1.475,-4.6584,-.8569;-2.7164,-3.5404,-1.4515;.2017,4.2882,.5342;-.8958,5.3526,-.3814;.0362,4.0964,-1.235; oldchk=/home/davidvar/Almacen/Triazines/Terbutryne/gaussian/octanol/CONF8/opt-b #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 Terbutryne/ CONF8 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 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 899 A 803 A 803 1151 899 65 65 1268.9986708145 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330304800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.978810 0.000000 4.444032 2.327144 0.000000 2.688776 2.290411 2.393103 0.000000 4.909562 4.635555 2.311002 4.035956 0.000000 2.612417 4.039380 2.392988 2.380358 2.300303 0.000000 6.409465 1.483775 2.955595 3.728585 5.134612 5.135767 0.000000 6.940483 2.485863 3.151132 4.390045 5.005226 5.386888 1.537187 0.000000 7.280367 2.404414 4.406372 4.625741 6.643233 6.415549 1.534903 2.508642 0.000000 6.940427 2.484931 3.166854 4.387323 5.014505 5.393985 1.537134 2.529527 2.508612 0.000000 3.923492 1.347189 1.338978 1.363739 3.503199 2.693166 2.557784 3.163233 3.729832 3.165866 0.000000 3.864994 3.515574 1.343115 2.687878 1.348313 1.354545 4.295185 4.396757 5.723204 4.408979 2.265068 0.000000 6.290911 5.006429 2.822751 5.028673 1.460459 3.684618 5.081057 4.700424 6.612226 4.775260 4.160157 2.490052 0.000000 1.778266 3.470473 2.667234 1.324676 3.481439 1.333128 4.808183 5.284567 5.862931 5.285908 2.256020 2.252413 4.740870 0.000000 6.905304 5.323959 3.399226 5.548947 2.497981 4.414280 5.251846 4.433326 6.713992 5.258587 4.629734 3.275096 1.528372 5.364688 0.000000 1.824280 4.882823 5.202781 2.890742 6.283806 4.040644 6.364101 7.089451 6.866198 7.083020 4.247102 5.053993 7.542149 2.808791 8.073655 0.000000 8.019953 3.427439 4.081064 5.449059 5.766391 6.388327 2.166256 1.093770 2.739859 2.773037 4.193317 5.313641 5.226843 6.346427 4.869726 8.149481 0.000000 6.630991 2.785340 2.541195 4.258786 4.067631 4.764749 2.181971 1.090043 3.469312 2.778940 2.985422 3.647949 3.665262 4.913156 3.345190 7.059019 1.772112 0.000000 6.864124 2.719154 3.611889 4.414299 5.472604 5.576329 2.176971 1.093910 2.748526 3.483920 3.400201 4.759478 5.318237 5.338898 4.864185 6.882621 1.773076 1.773618 0.000000 7.226391 2.657425 4.767962 4.666137 7.026144 6.598277 2.181757 2.750115 1.094533 3.472880 3.951236 6.029443 7.087864 5.932198 7.030122 6.665584 3.081478 3.759221 2.535860 0.000000 8.316095 3.368493 5.116650 5.640779 7.239376 7.279673 2.165599 2.749183 1.092096 2.748423 4.637095 6.458363 7.003079 6.836763 7.020815 7.954150 2.526462 3.751757 3.097505 1.770119 0.000000 7.225377 2.656225 4.775130 4.663468 7.030783 6.601851 2.181930 3.473041 1.094580 2.751056 3.952191 6.035483 7.123216 5.932275 7.419431 6.659532 3.750187 4.327420 3.757596 1.777302 1.770148 0.000000 8.019186 3.427147 4.090285 5.446450 5.769994 6.391845 2.166529 2.770291 2.743339 1.093779 4.194206 5.320474 5.289555 6.346270 5.635768 8.144492 2.564036 3.121449 3.772646 3.752405 2.529434 3.087855 0.000000 6.869186 2.720285 3.640141 4.414239 5.492307 5.593635 2.176876 3.483883 2.745701 1.093866 3.408808 4.784133 5.435369 5.346410 6.113843 6.875530 3.773044 3.785413 4.325310 3.755784 3.092099 2.533795 1.773285 0.000000 6.626262 2.781727 2.558507 4.251615 4.077723 4.769239 2.182024 2.781757 3.469412 1.090195 2.984650 3.660184 3.763275 4.910307 4.401874 7.047589 3.130302 2.586252 3.786111 4.327332 3.752814 3.758660 1.771851 1.773612 0.000000 4.918307 1.010437 3.199575 2.362657 5.467523 4.520174 2.138408 3.210841 2.420766 3.200729 1.986355 4.251417 5.959786 3.677413 6.269348 4.454934 4.091299 3.679591 3.211015 2.426989 3.502607 2.416464 4.085004 3.195523 3.667489 0.000000 4.872680 5.489438 3.201220 4.556928 1.010093 2.416401 6.097134 5.957991 7.589191 6.000852 4.269277 2.005751 2.135245 3.736049 3.027488 6.439893 6.737016 5.012126 6.352036 7.927272 8.220418 7.949878 6.770995 6.426050 5.062282 6.255286 0.000000 6.523620 4.495834 2.567693 4.905134 2.081233 3.998960 4.373414 4.145569 5.882050 3.841983 3.856510 2.690702 1.091005 4.860605 2.164366 7.591584 4.581150 3.204912 4.933744 6.482199 6.201779 6.349815 4.298503 4.497955 2.792868 5.481266 2.943909 0.000000 6.944969 6.017098 3.814617 5.934935 2.061081 4.346398 6.065882 5.719086 7.591194 5.592320 5.142589 3.308519 1.092272 5.514388 2.164531 8.318579 6.162477 4.688498 6.378071 8.122213 7.936749 8.060295 6.037458 6.187246 4.530153 6.965212 2.330458 1.759643 0.000000 6.539074 4.562587 2.930075 4.952109 2.782691 4.223997 4.492062 3.546675 5.894294 4.770527 3.990874 3.100803 2.172801 4.953065 1.092693 7.524195 4.070335 2.486659 3.847295 6.103993 6.235721 6.664454 5.180552 5.678210 4.073834 5.471686 3.453652 2.520342 3.075246 0.000000 7.956764 5.927095 4.189045 6.450196 3.432155 5.448116 5.593243 4.656333 6.995497 5.462047 5.410434 4.242233 2.164249 6.369526 1.094552 9.072861 4.850030 3.614804 5.175035 7.373445 7.137545 7.752713 5.632187 6.384044 4.628455 6.903289 3.967525 2.495504 2.500978 1.772289 0.000000 6.973583 6.082276 4.080568 5.989573 2.773875 4.566582 6.165238 5.314191 7.614509 6.276506 5.259198 3.661607 2.173565 5.610566 1.094176 8.273027 5.803785 4.242636 5.595323 7.838988 7.975732 8.324147 6.702419 7.101618 5.422902 6.973634 2.951706 3.075652 2.514370 1.773873 1.773261 0.000000 2.435807 4.569615 5.136173 2.822055 6.413047 4.280498 6.015755 6.949190 6.421717 6.606709 4.089164 5.148196 7.604856 3.018916 8.262235 1.089494 7.963864 7.002073 6.853762 6.328220 7.503317 6.063701 7.663742 6.251903 6.649660 4.066513 6.670771 7.507774 8.376384 7.725407 9.207975 8.587464 0.000000 2.364560 5.966217 6.247736 3.972006 7.164326 4.875418 7.445030 8.163776 7.892911 8.158802 5.332381 5.995038 8.478672 3.745666 9.015214 1.091912 9.225065 8.129768 7.918324 7.651250 8.984106 7.646230 9.221405 7.913777 8.119734 5.497963 7.215273 8.583484 9.206951 8.495148 10.038955 9.140289 1.782039 0.000000 2.435967 4.556839 5.126329 2.813747 6.412491 4.277452 6.004091 6.606648 6.406136 6.931549 4.079151 5.142487 7.575491 3.014879 7.915931 1.089438 7.661262 6.658221 6.253710 6.054349 7.488974 6.303159 7.947925 6.832331 6.983183 4.054109 6.650637 7.622523 8.442040 7.245870 8.892328 8.120669 1.787244 1.781899 0.000000 C10H19N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8435,-.1427,.0587;.8853,-1.7006,.0378;.5328,.5879,-.1944;-1.2807,-.9559,.0395;.0316,2.8309,-.4368;-1.7287,1.3702,-.1936;2.3677,-1.7227,-.0222;2.9713,-.9046,1.1307;2.7647,-3.1972,.1334;2.8637,-1.1985,-1.3794;.0457,-.6503,-.045;-.3897,1.5614,-.2672;1.4291,3.2548,-.4236;-2.0839,.0943,-.0415;1.9998,3.4185,.9848;-3.9862,-1.9504,.2585;4.0614,-.9914,1.1131;2.7071,.1496,1.0456;2.6128,-1.2775,2.0946;2.4186,-3.5983,1.0912;3.8518,-3.2952,.0975;2.3417,-3.8054,-.6724;3.953,-1.2832,-1.432;2.4337,-1.7839,-2.1973;2.5919,-.1522,-1.5204;.4211,-2.5911,.1499;-.6869,3.5402,-.4055;2.0156,2.5282,-.9879;1.4765,4.2031,-.9635;1.9659,2.473,1.5313;3.0426,3.747,.9324;1.4338,4.165,1.5502;-3.5729,-2.4707,-.605;-5.0565,-2.1541,.3302;-3.4902,-2.2812,1.1703; 0.5272644 0.3427978 0.2233550 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= 803 RedAO= T EigKep= 6.09D-06 NBF= 803 NBsUse= 803 1.00D-06 EigRej= -1.00D+00 NBFU= 803 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= 890 890 890 890 890 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.78281126111 -1064.82887251517 -0.046061254067 -1064.82883502291 0.000037492264 -1064.82916274601 -0.000327723102 -1064.82918261494 -0.000019868929 -1064.82918551084 -0.000002895898 -1064.82918574358 -0.000000232739 -1064.82918575819 -0.000000014611 -1064.82918575990 -0.000000001716 -1064.82918575991 -0.000000000008 -1064.82918576 10 1.060996645569e+03 -5.035781736798e+03 1.640997304973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322988707 LenY= 11322179607 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. 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0.73035 0.73257 0.74118 0.74278 0.74640 0.74997 0.75320 0.76231 0.76843 0.77753 0.78045 0.78370 0.78794 0.79392 0.79679 0.80786 0.81012 0.81474 0.82107 0.82457 0.82710 0.83440 0.83815 0.84433 0.84712 0.85987 0.86766 0.87378 0.87652 0.88094 0.89835 0.90301 0.91303 0.91967 0.92491 0.93051 0.93326 0.93997 0.94966 0.95871 0.96097 0.96889 0.98448 0.98684 0.99647 1.00296 1.00796 1.01334 1.02049 1.02257 1.03007 1.03885 1.04006 1.04727 1.05041 1.06047 1.06269 1.07038 1.07664 1.08805 1.10079 1.10967 1.11207 1.11939 1.12201 1.12598 1.12958 1.13899 1.14434 1.14666 1.15036 1.16343 1.16690 1.17017 1.17628 1.18143 1.18509 1.19168 1.19893 1.20118 1.20919 1.21395 1.21700 1.22119 1.22363 1.23101 1.23398 1.24123 1.25292 1.25829 1.26285 1.27473 1.27742 1.27922 1.29097 1.29923 1.31283 1.31629 1.32096 1.32938 1.33424 1.35010 1.35718 1.36266 1.36911 1.37864 1.38677 1.39590 1.39991 1.40832 1.41417 1.42714 1.43376 1.44071 1.44558 1.45051 1.46142 1.46672 1.47676 1.48190 1.48551 1.49311 1.50589 1.50930 1.51278 1.51925 1.52129 1.52786 1.54178 1.54465 1.54824 1.55665 1.56178 1.57193 1.57415 1.58183 1.59233 1.60516 1.61791 1.62565 1.63297 1.64235 1.64504 1.66391 1.67448 1.68802 1.69705 1.70050 1.70609 1.72942 1.73783 1.76165 1.77365 1.77605 1.79109 1.79604 1.79756 1.81390 1.81602 1.82093 1.82452 1.83613 1.85448 1.86323 1.87193 1.87828 1.88857 1.89928 1.91109 1.91826 1.92360 1.94076 1.95476 1.96436 1.97879 1.98956 2.00189 2.01509 2.01779 2.03426 2.05633 2.05864 2.07029 2.07063 2.07987 2.08134 2.09404 2.10193 2.11434 2.11771 2.12419 2.13566 2.14594 2.15108 2.16788 2.17134 2.17918 2.18543 2.20431 2.21151 2.22320 2.24378 2.24772 2.27381 2.28677 2.30283 2.31029 2.31829 2.34955 2.36532 2.38942 2.39511 2.42047 2.42286 2.42848 2.45312 2.48319 2.48599 2.49136 2.49791 2.50413 2.53355 2.54522 2.56221 2.57422 2.63397 2.64720 2.64898 2.68043 2.70829 2.71797 2.72986 2.75228 2.75429 2.76577 2.77629 2.78761 2.79484 2.80663 2.82112 2.84429 2.85271 2.85594 2.86178 2.86884 2.87196 2.88639 2.89215 2.90389 2.91338 2.92000 2.93665 2.93945 2.95361 2.95880 2.96445 2.97438 2.98379 2.98500 2.99404 3.00167 3.01404 3.02501 3.04117 3.05134 3.05575 3.06710 3.09106 3.10574 3.11584 3.11935 3.12357 3.13358 3.14130 3.14786 3.15997 3.17472 3.17830 3.19306 3.20086 3.21879 3.23020 3.24067 3.25289 3.26356 3.26556 3.27391 3.28574 3.29218 3.29990 3.30526 3.30981 3.31748 3.33019 3.34184 3.34377 3.35200 3.36100 3.36832 3.38424 3.38655 3.39249 3.42408 3.43828 3.44632 3.45630 3.46828 3.47811 3.47973 3.49292 3.50220 3.50500 3.52142 3.54638 3.55542 3.56752 3.58419 3.59461 3.60123 3.60596 3.61907 3.64348 3.66183 3.67109 3.68696 3.69130 3.70855 3.73358 3.74345 3.78731 3.80074 3.82170 3.82617 3.83841 3.85333 3.85530 3.89098 3.90858 3.91167 3.92556 3.93105 3.93364 3.95450 3.95915 3.97572 3.98607 4.01082 4.04621 4.05316 4.05725 4.07630 4.09405 4.11754 4.12424 4.13084 4.14072 4.16856 4.17791 4.19993 4.21082 4.22264 4.22857 4.24669 4.25758 4.26248 4.26422 4.27118 4.28117 4.29238 4.30245 4.31495 4.32111 4.32549 4.33712 4.34042 4.34677 4.34939 4.35906 4.36117 4.36647 4.38917 4.39895 4.40670 4.41486 4.41874 4.43454 4.44646 4.45550 4.46050 4.46775 4.46901 4.47879 4.49799 4.49902 4.52151 4.52637 4.55023 4.55525 4.56331 4.57445 4.58009 4.59667 4.60105 4.60746 4.61908 4.62874 4.63499 4.64761 4.65073 4.66681 4.68825 4.69281 4.70649 4.71100 4.72149 4.74116 4.75197 4.76566 4.76661 4.78426 4.80238 4.81576 4.82267 4.83658 4.86376 4.91920 4.92774 4.95657 4.96802 4.98236 4.98775 5.00840 5.04256 5.07031 5.09201 5.16755 5.18466 5.21804 5.23973 5.29141 5.30751 5.36342 5.37140 5.43700 5.48218 5.49423 5.50033 5.52447 5.54635 5.56973 5.60971 5.69512 5.73408 5.74261 5.78254 5.79732 5.80257 5.81289 5.82473 5.84539 5.86168 5.88489 5.93078 5.96670 6.05202 6.06065 6.19811 6.26807 6.29992 6.33123 6.58146 6.63396 7.11690 7.16013 7.19894 7.20066 7.21852 7.22377 7.23015 7.24931 7.27695 7.29742 7.32880 7.34025 7.35446 7.36411 7.37660 7.39246 7.39974 7.42164 7.43417 7.47595 7.54424 7.55889 7.60995 7.62367 7.64970 7.67260 7.70174 7.77679 7.78690 7.79973 7.86205 7.87950 7.89997 7.93329 7.95259 7.96159 8.01178 8.01295 8.03724 8.06336 8.11723 8.25367 8.27506 8.28733 8.28944 8.30920 8.36976 8.40606 8.53899 8.57052 8.68432 8.72839 10.37439 10.38759 10.39832 10.43292 10.48205 10.51848 10.59244 10.60257 10.60946 10.61547 10.73063 10.74084 10.78498 10.84196 10.88020 10.90794 11.06998 11.12773 11.21244 11.31098 11.35221 11.40468 11.50409 11.57514 11.81008 17.45317 17.93659 17.97081 24.17941 24.25941 24.30572 24.42412 24.43961 24.49508 24.51915 25.03072 25.19766 25.25843 36.17005 36.20677 36.29413 36.30208 36.44422 189.51528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.236120 -0.714523 -0.904801 -0.899441 -0.846059 -1.005155 -0.410160 -0.349542 -0.249505 -0.319021 1.337891 1.335726 0.044106 0.678502 -0.421418 -0.497420 0.163180 0.233387 0.154129 0.164062 0.165138 0.163527 0.162862 0.153763 0.191736 0.279959 0.263320 0.187280 0.141395 0.169981 0.151497 0.151628 0.187444 0.184716 0.187937 -0.00000 4.4168 -1.3925 0.2690 4.6389 -104.8169 -85.2583 -108.3952 7.0648 -1.4785 -1.6354 -5.3268 14.2318 -8.9051 7.0648 -1.4785 -1.6354 20.0872 36.8765 0.4807 10.8899 -46.3591 3.8712 2.2005 -3.2792 -4.5814 -0.3307 -3778.9399 -2262.9750 -403.7973 159.5947 -31.3546 35.8094 -33.3119 -2.8332 -6.3048 -1005.0113 -753.8138 -492.9710 -14.2170 -9.6033 6.3817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE DAVIDVAR 2023-03-13T00:00:00.000 0 Single Point Terbutryne/ CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.8291858 RMSD=7.312e-09 Dipole=1.3994682,-1.1638811,-0.1334841 Quadrupole=1.4800256,5.0675032,-6.5475288,8.7300285,-0.7550648,-1.9645934 PG=C01 [X(C10H19N5S1)] 0 -1.9188603909 3.2456157846 -0.0570186916 0 1.9546915525 0.1181646737 -0.1135666456 0 -0.1513122977 -0.8242990285 0.1899300724 0 0.1545612009 1.5339024615 -0.0789024052 0 -2.2993738612 -1.6170064443 0.503264942 0 -2.0348085498 0.6513139553 0.2273654231 0 2.7790369985 -1.1145398521 -0.0637556899 0 2.3862108569 -2.0780130979 -1.195281401 0 4.2279023522 -0.6501751993 -0.2664449795 0 2.6471489862 -1.8006550334 1.3054168142 0 0.6198228156 0.2548186987 0.0063070321 0 -1.4669165283 -0.5764052328 0.2980556114 0 -1.897633554 -3.0210920347 0.493879112 0 -1.1605900209 1.6399862837 0.0389504318 0 -1.7663044407 -3.6047903462 -0.9125246068 0 -0.4842548799 4.343652248 -0.3104335094 0 3.0509074121 -2.9466026904 -1.187275592 0 1.360333735 -2.426877945 -1.0766951924 0 2.4770757164 -1.5852301988 -2.1676745853 0 4.3492915652 -0.1524024146 -1.233651732 0 4.9008962484 -1.5098735388 -0.2405120498 0 4.5323786026 0.043918169 0.523260342 0 3.3105598604 -2.6692098737 1.3484521181 0 2.9290385291 -1.1128838583 2.1079453161 0 1.6252664914 -2.1381571104 1.4796986881 0 2.4473666458 0.9897989959 -0.2496132663 0 -3.2855202912 -1.3984318201 0.4980255442 0 -0.9532067946 -3.1135277171 1.0322152024 0 -2.6525562042 -3.5692374133 1.0619348214 0 -1.0065008483 -3.0695820905 -1.4871801661 0 -1.4749557208 -4.6583861291 -0.8568933476 0 -2.7163710646 -3.5404264989 -1.4514605546 0 0.2016929378 4.2881510576 0.5341924028 0 -0.8957680895 5.3525605229 -0.3813813771 0 0.0362258955 4.0964329584 -1.2350182985