Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Pymetrozine CONF2 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 57 57 418 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C10H11N5O)] C1[X(C10H11N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2543,-2.338,.0084;1.2994,-.0468,.1717;3.2395,-1.2605,.0252;3.9985,-.1735,-.3007;-.0168,.2372,.173;-4.6494,-.7209,-.2318;2.1276,1.0909,.5414;3.4846,.9637,-.0736;1.8708,-1.2881,.0678;4.2452,2.2038,-.3764;-.954,-.6069,-.0035;-2.334,-.1243,-.0124;-2.6896,1.2157,.1411;-3.3645,-1.0446,-.1922;-4.0262,1.5602,.1027;-4.9695,.5584,-.0888;2.2234,1.1694,1.632;1.6316,1.995,.1938;3.7345,2.7939,-1.1404;5.2508,1.9766,-.7249;4.3177,2.8342,.5131;3.6782,-2.141,-.2008;-.8167,-1.6701,-.1568;-1.9283,1.9716,.2853;-3.1279,-2.0976,-.3134;-4.3413,2.5886,.2162;-6.0255,.8018,-.127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460945/Gau-1271847.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460945/" chk=opt-b3lyp-pople.chk #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 Pymetrozine CONF2 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 16 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 15.9949146 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2189 1.3465 1.4551 1.3704 1.3653 1.3697 1.0094 1.2684 1.2736 1.3257 1.3264 1.4952 1.0976 1.0882 1.486 1.0921 1.0883 1.0926 1.462 1.0829 1.3948 1.3932 1.3809 1.0824 1.0861 1.3892 1.0816 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 113.0307 126.776 119.3529 125.3801 113.5464 115.066 116.4775 125.4094 117.7846 110.2136 110.9811 107.9984 109.6076 110.668 107.3246 121.1724 120.2884 118.5101 124.957 121.416 113.6257 110.7386 111.3457 110.462 108.7184 106.786 108.6512 118.4712 125.2407 116.2869 123.8517 118.745 117.402 118.9044 120.415 120.6805 124.0188 116.3941 119.5867 118.7604 121.08 120.1594 123.1286 116.5985 120.2728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 -173.7763 -4.4409 -153.1156 85.2706 -32.1119 36.676 -84.9379 157.6796 -2.8202 176.7722 165.9119 -14.4956 26.9557 178.1522 159.9212 -19.6874 9.1049 -170.5036 1.0342 179.0434 -178.1709 1.41 -0.1199 -179.8968 -0.2083 179.8408 -30.0835 151.8727 92.3426 -85.7012 -149.4775 32.4787 117.2725 -3.8184 -124.6358 -64.6659 174.2432 53.4259 1.0286 -179.3941 -178.5897 0.9876 179.3391 -0.5064 -0.2435 179.911 -179.2599 0.5102 0.3447 -179.8851 -0.0499 -179.9012 179.7951 -0.0562 0.2928 -179.758 -179.8546 0.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 A 418 A 664 434 1021.3253992015 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 418 RedAO= T EigKep= 2.82D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.85D-07 NBFU= 417 Berny optimization. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00202 0.00635 0.01069 0.01296 0.01366 0.01861 0.01888 0.02119 0.02193 0.02242 0.02252 0.02289 0.02300 0.02337 0.02412 0.02564 0.02655 0.04210 0.04474 0.05320 0.07032 0.07351 0.07557 0.09822 0.11158 0.14229 0.15337 0.15975 0.15999 0.16001 0.16004 0.16029 0.16095 0.16296 0.21027 0.22028 0.22072 0.22484 0.23014 0.23253 0.23730 0.24444 0.24883 0.24942 0.25606 0.32392 0.33996 0.34095 0.34454 0.34542 0.34711 0.35005 0.35178 0.35301 0.35504 0.35662 0.35807 0.35863 0.36723 0.40461 0.41494 0.43422 0.43861 0.46036 0.46106 0.48143 0.50182 0.50863 0.57521 0.59673 0.70327 0.73545 0.78664 1.15038 -1.19604205e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.32461 2.58742 2.77836 2.60619 2.63206 2.61544 1.91168 2.41587 2.42751 2.52707 2.52968 2.84202 2.07763 2.05648 2.81929 2.06979 2.06096 2.07101 2.77093 2.04846 2.65060 2.64881 2.62006 2.04729 2.05392 2.63843 2.04789 2.05183 1.96869 2.22140 2.07217 2.17905 1.97358 1.99000 2.01867 2.15377 2.05007 1.92540 1.92616 1.87782 1.90917 1.93748 1.88738 2.11038 2.10074 2.07153 2.18857 2.11439 1.98022 1.92391 1.93771 1.92093 1.90611 1.86815 1.90560 2.08208 2.15733 2.04377 2.16398 2.06867 2.05054 2.07514 2.09666 2.11138 2.16499 2.03035 2.08785 2.07550 2.11300 2.09468 2.15013 2.03227 2.10079 -3.08255 -0.16443 -2.66959 1.50182 -0.55377 0.67448 -1.43730 2.79030 -0.00788 3.13613 2.89857 -0.24061 0.51902 3.07945 2.74630 -0.39759 0.19059 -2.95330 0.02050 3.12618 -3.11857 0.01882 -0.00039 3.14122 -0.00018 -3.14152 -0.56652 2.61039 1.55536 -1.55091 -2.64645 0.53047 2.03631 -0.07824 -2.19016 -1.14040 3.02823 0.91631 0.00377 -3.13972 -3.13389 0.00580 3.13860 -0.00210 -0.00111 3.14137 -3.13878 0.00280 0.00104 -3.14057 0.00062 -3.14097 3.14131 -0.00028 0.00005 3.14138 -3.14155 -0.00022 -0.00006 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00005 0.00001 -0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00038 -0.00064 -0.00038 -0.00042 -0.00043 -0.00014 -0.00018 -0.00020 0.00035 0.00023 0.00007 -0.00004 -0.00014 -0.00016 0.00008 0.00019 0.00008 0.00019 -0.00006 -0.00007 0.00012 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00019 0.00020 0.00023 0.00024 0.00023 0.00025 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 0.00010 0.00009 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00014 0.00009 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00006 -0.00008 0.00016 -0.00013 0.00011 0.00004 -0.00002 0.00012 -0.00011 0.00017 -0.00005 0.00003 -0.00002 -0.00011 0.00006 -0.00002 0.00005 -0.00001 0.00005 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00017 0.00017 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00004 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00006 -0.00004 0.00004 0.00003 -0.00002 0.00004 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00007 -0.00001 0.00002 0.00005 0.00000 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 -0.00000 -0.00004 0.00001 -0.00005 0.00004 0.00007 -0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00025 -0.00055 -0.00047 -0.00050 -0.00053 -0.00020 -0.00023 -0.00026 0.00027 0.00039 -0.00006 0.00006 -0.00011 -0.00017 0.00020 0.00009 0.00025 0.00014 -0.00003 -0.00009 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00003 0.00017 0.00023 0.00019 0.00025 0.00023 0.00028 -0.00003 -0.00004 -0.00003 -0.00008 -0.00009 -0.00009 0.00016 0.00015 0.00011 0.00010 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00004 2.32455 2.58738 2.77840 2.60622 2.63204 2.61548 1.91168 2.41587 2.42754 2.52709 2.52970 2.84199 2.07762 2.05648 2.81930 2.06979 2.06096 2.07100 2.77088 2.04845 2.65058 2.64879 2.62005 2.04728 2.05391 2.63841 2.04789 2.05182 1.96862 2.22139 2.07219 2.17910 1.97358 1.98993 2.01865 2.15374 2.05004 1.92544 1.92615 1.87778 1.90918 1.93743 1.88742 2.11045 2.10072 2.07146 2.18859 2.11438 1.98022 1.92390 1.93770 1.92091 1.90613 1.86816 1.90561 2.08206 2.15731 2.04381 2.16398 2.06866 2.05055 2.07513 2.09665 2.11140 2.16500 2.03032 2.08787 2.07551 2.11301 2.09467 2.15015 2.03224 2.10080 -3.08280 -0.16498 -2.67006 1.50131 -0.55430 0.67428 -1.43753 2.79005 -0.00761 3.13652 2.89852 -0.24054 0.51891 3.07928 2.74650 -0.39750 0.19084 -2.95316 0.02047 3.12609 -3.11856 0.01888 -0.00040 3.14126 -0.00019 -3.14148 -0.56636 2.61062 1.55555 -1.55066 -2.64622 0.53075 2.03629 -0.07828 -2.19019 -1.14048 3.02813 0.91622 0.00393 -3.13958 -3.13378 0.00590 3.13858 -0.00211 -0.00112 3.14138 -3.13875 0.00277 0.00106 -3.14061 0.00061 -3.14097 3.14129 -0.00029 0.00007 3.14135 -3.14154 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.001608 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.337683e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2301 1.3692 1.4702 1.3791 1.3928 1.384 1.0116 1.2784 1.2846 1.3373 1.3387 1.5039 1.0994 1.0882 1.4919 1.0953 1.0906 1.0959 1.4663 1.084 1.4026 1.4017 1.3865 1.0834 1.0869 1.3962 1.0837 1.0858 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.7976 127.277 118.7267 124.8502 113.0779 114.0187 115.6614 123.4018 117.4603 110.3175 110.3606 107.5909 109.3874 111.0091 108.1389 120.9157 120.3634 118.6897 125.396 121.1458 113.458 110.2318 111.0227 110.0612 109.2123 107.0373 109.1826 119.2944 123.6061 117.0992 123.987 118.5258 117.4871 118.897 120.1299 120.9731 124.0449 116.3304 119.6248 118.9173 121.0661 120.0165 123.1933 116.4404 120.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 -176.6173 -9.4213 -152.9564 86.0477 -31.7284 38.6446 -82.3513 159.8726 -0.4515 179.6868 166.0759 -13.7857 29.7377 176.4396 157.3514 -22.7803 10.9202 -169.2116 1.1747 179.117 -178.6809 1.0783 -0.0222 179.9787 -0.0102 -179.9956 -32.4595 149.5644 89.1153 -88.8608 -151.6303 30.3936 116.6722 -4.4831 -125.4868 -65.3402 173.5045 52.5008 0.2162 -179.8928 -179.5585 0.3325 179.8284 -0.1206 -0.0637 179.9874 -179.8387 0.1603 0.0595 -179.9416 0.0353 -179.9645 179.9838 -0.016 0.003 179.9878 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211379593 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2543,-2.338,.0084;1.2994,-.0468,.1717;3.2395,-1.2605,.0252;3.9985,-.1735,-.3007;-.0168,.2372,.173;-4.6494,-.7209,-.2318;2.1276,1.0909,.5414;3.4846,.9637,-.0736;1.8708,-1.2881,.0678;4.2452,2.2038,-.3764;-.954,-.6069,-.0035;-2.334,-.1243,-.0124;-2.6896,1.2157,.1411;-3.3645,-1.0446,-.1922;-4.0262,1.5602,.1027;-4.9695,.5584,-.0888;2.2234,1.1694,1.632;1.6316,1.995,.1938;3.7345,2.7939,-1.1404;5.2508,1.9766,-.7249;4.3177,2.8342,.5131;3.6782,-2.141,-.2008;-.8167,-1.6701,-.1568;-1.9283,1.9716,.2853;-3.1279,-2.0976,-.3134;-4.3413,2.5886,.2162;-6.0254,.8018,-.1269; 0.000000 2.297387 0.000000 2.258800 2.293145 0.000000 3.508707 2.743045 1.365256 0.000000 2.876471 1.346455 3.587233 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2.855953 7.465207 1.099436 2.137364 2.919178 3.068743 4.031343 5.086574 5.229998 6.356013 6.554917 7.528921 0.000000 4.383626 2.076771 3.651428 3.271537 2.422662 6.948238 1.088244 2.149329 3.309991 2.695339 3.693741 4.566256 4.503813 5.921678 5.804568 6.877673 1.771439 0.000000 5.824446 3.962770 4.269767 3.102492 4.732654 9.184125 2.896069 2.134388 4.653323 1.095287 5.887222 6.861318 6.851597 8.133677 8.093085 9.148080 3.596580 2.637308 0.000000 5.961458 4.548916 3.917928 2.532156 5.652752 10.335282 3.497506 2.140705 4.794360 1.090614 6.775323 7.955980 8.141732 9.173819 9.459442 10.444021 3.944577 3.749982 1.781927 0.000000 6.073745 4.202033 4.291138 3.148868 5.079779 9.750795 2.802486 2.132731 4.843850 1.095929 6.333166 7.351497 7.300004 8.679881 8.569455 9.684541 2.939393 2.814805 1.761848 1.782123 0.000000 2.442670 3.201443 1.011617 2.016915 4.447273 8.450223 3.665070 3.134372 2.019577 4.419109 4.896369 6.362226 7.262074 7.114879 8.606633 9.090407 4.017218 4.648042 5.041958 4.475845 5.103958 0.000000 2.159492 2.649297 4.052176 5.015492 2.089650 3.980217 4.082064 5.011448 2.682153 6.333490 1.083998 2.184774 3.472595 2.642970 4.586627 4.745368 4.533736 4.400386 6.368055 7.053049 6.833932 4.477919 0.000000 5.411214 3.881872 6.190846 6.462716 2.612272 3.884421 4.270878 5.650710 5.073225 6.360258 2.780139 2.160239 1.083377 3.388231 2.154547 3.389218 4.535068 3.694655 6.055061 7.401981 6.427550 7.048903 3.845166 0.000000 4.362434 4.901653 6.416042 7.377612 3.940214 2.063725 6.238580 7.295721 5.052228 8.531799 2.661460 2.156901 3.388416 1.086889 3.806359 3.257498 6.623000 6.330711 8.426226 9.310691 8.984755 6.764655 2.375418 4.297881 0.000000 7.492312 6.303338 8.593135 8.939305 4.963346 3.372379 6.773623 8.143408 7.382749 8.784864 4.680454 3.395908 2.155784 3.802517 1.083698 2.153503 6.982954 6.153439 8.376700 9.832121 8.814346 9.392008 5.567336 2.503239 4.888720 0.000000 7.934824 7.437760 9.548322 10.168254 6.085692 2.065256 8.291130 9.617569 8.202142 10.487955 5.286481 3.824903 3.386041 3.256998 2.158936 1.085781 8.555533 7.881030 10.127721 11.470562 10.674762 10.171030 5.799494 4.297634 4.122759 2.487208 0.000000 C10H11N5O 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1785,-2.398,.1017;1.2923,-.0824,.1765;3.2107,-1.369,.1361;4.0192,-.3102,-.2704;-.0334,.2599,.1803;-4.693,-.7332,-.2957;2.1723,1.0434,.5225;3.5277,.8579,-.1024;1.8267,-1.3531,.1349;4.3124,2.0682,-.4832;-.9815,-.5807,-.0311;-2.3702,-.11,-.0351;-2.7462,1.2247,.1762;-3.3921,-1.0414,-.2652;-4.0927,1.5541,.1463;-5.0292,.5465,-.0923;2.2813,1.1224,1.6137;1.6981,1.9543,.1625;3.8022,2.6139,-1.2842;5.3146,1.7959,-.8164;4.3899,2.7502,.3711;3.6122,-2.2751,-.0666;-.8175,-1.6365,-.2141;-1.9913,1.9801,.3582;-3.1399,-2.0854,-.4321;-4.4224,2.5743,.3044;-6.0896,.7781,-.1206; 1.4270821 0.2319860 0.2022920 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= 431 431 431 431 431 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 418 RedAO= T EigKep= 2.97D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 8.98D-07 NBFU= 417 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= 432 430 430 432 432 MxSgAt= 27 MxSgA2= 27. 1 1.28120681e+00 2.47657338e+00 2.93025413e-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 8 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 -0.008892690 -0.015732266 -0.001091084 0.002049690 -0.000746273 -0.000276191 0.002789569 -0.011079834 0.003111430 0.014491216 0.000638475 -0.005485641 -0.002995123 0.011748133 0.001864034 -0.008892049 -0.009007273 -0.001666126 0.002253161 0.007260231 0.002110896 -0.001064624 0.010551521 0.000687582 0.002383073 0.004150122 0.000675865 0.002331815 0.002793365 -0.001057893 -0.008409318 -0.007787723 -0.001607355 0.003153917 -0.000474043 0.000200592 0.002342711 0.005554280 0.000849716 0.005488136 -0.007440376 -0.000951570 -0.000401983 0.004646551 0.000569915 -0.007112400 0.006877911 0.000654258 0.000082151 -0.000827248 0.001726331 -0.000694342 0.000113157 -0.000602958 -0.001607877 0.000843552 -0.001457611 0.001449041 -0.001157925 -0.000456009 -0.000432585 0.001064318 0.002217279 -0.000347219 -0.002175991 -0.000027868 0.002531186 -0.000745207 -0.000096401 0.000934299 0.000046817 0.000000796 0.000418250 -0.000874718 -0.000009455 -0.000532598 0.001403713 0.000132431 -0.001315409 0.000356731 -0.000014962 0.015732266 0.004534209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -736.858456997322 -736.858462964223 -0.000005966901 -736.858463020673 -0.000000056450 -736.858463038557 -0.000000017884 -736.858463044854 -0.000000006297 -736.858463045108 -0.000000000255 -736.858463045188 -0.000000000080 -736.858463045188 0.000000000000 -736.858463045 8 7.338360700943e+02 -3.744368012960e+03 1.259930613567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324235830 LenY= 11324047033 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) PT17091.100S 2024-08-21T22:15:46.000 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 O 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 -0.461879 0.018892 -0.361217 -0.083256 0.030472 -0.171458 -0.339803 0.185931 0.476022 -0.707290 -0.159018 0.417645 0.419136 -0.822127 -0.369663 -0.215310 0.219642 0.205674 0.183484 0.170177 0.177471 0.362256 0.173071 0.164357 0.154884 0.166125 0.165781 -0.00000 -19.11179 -14.39763 -14.37495 -14.36280 -14.35791 -14.32143 -10.32114 -10.23150 -10.22462 -10.22058 -10.21459 -10.21337 -10.19895 -10.19559 -10.18648 -10.17270 -1.09054 -1.02098 -1.01574 -0.95437 -0.88333 -0.86617 -0.81413 -0.77953 -0.74530 -0.71986 -0.69924 -0.64740 -0.63502 -0.60622 -0.55579 -0.54895 -0.52383 -0.52027 -0.51288 -0.48823 -0.47782 -0.47128 -0.44776 -0.44316 -0.43478 -0.42494 -0.41607 -0.41081 -0.40974 -0.39972 -0.38580 -0.37560 -0.36326 -0.33591 -0.30829 -0.30329 -0.28719 -0.27583 -0.27214 -0.25639 -0.23378 -0.07139 -0.03627 -0.02073 0.00459 0.01310 0.01368 0.01942 0.02984 0.03176 0.03620 0.04183 0.04760 0.04995 0.05476 0.05645 0.06079 0.06795 0.07225 0.07751 0.07936 0.08628 0.09179 0.09875 0.10086 0.10765 0.11400 0.11943 0.12173 0.12757 0.13289 0.13603 0.13987 0.14178 0.14692 0.14871 0.15332 0.16198 0.16474 0.16732 0.17255 0.17634 0.18211 0.18570 0.18890 0.19486 0.20009 0.20322 0.20570 0.20696 0.21202 0.21791 0.21820 0.21949 0.22306 0.22753 0.23271 0.23544 0.24641 0.24683 0.25189 0.25600 0.25793 0.26228 0.26583 0.26716 0.27278 0.27646 0.27820 0.28281 0.28702 0.29170 0.29317 0.29893 0.30186 0.30669 0.31570 0.31930 0.31955 0.32961 0.33391 0.33611 0.34503 0.35740 0.35994 0.37116 0.37860 0.39178 0.40392 0.42242 0.42805 0.42912 0.43755 0.44540 0.45530 0.46390 0.47529 0.49967 0.50268 0.52743 0.52872 0.53378 0.54487 0.54964 0.55432 0.56189 0.57568 0.58197 0.59187 0.60827 0.61390 0.61544 0.62441 0.62601 0.63512 0.63779 0.64502 0.65003 0.66810 0.67217 0.67823 0.68761 0.69903 0.71596 0.71764 0.72463 0.73375 0.73870 0.74619 0.75452 0.77043 0.77805 0.78952 0.80619 0.81082 0.81721 0.83208 0.84146 0.84463 0.84899 0.86548 0.87598 0.87882 0.88814 0.89632 0.90264 0.91267 0.91790 0.93288 0.94818 0.95870 0.97028 0.97557 0.97996 0.98805 1.00212 1.02075 1.02385 1.03144 1.04648 1.05756 1.06661 1.07294 1.09370 1.10022 1.10487 1.11735 1.14063 1.17825 1.18526 1.19197 1.19669 1.20486 1.22493 1.27039 1.28161 1.29319 1.30368 1.32012 1.32954 1.36829 1.39491 1.41018 1.41183 1.44013 1.44851 1.45852 1.47788 1.51453 1.51820 1.52090 1.53754 1.54103 1.54966 1.56410 1.57467 1.58265 1.59034 1.60634 1.61214 1.61856 1.63574 1.65033 1.65899 1.66790 1.67769 1.69904 1.71139 1.73431 1.74409 1.75219 1.76931 1.78544 1.79108 1.80363 1.82087 1.83356 1.83916 1.85138 1.87322 1.87632 1.90064 1.90856 1.91941 1.93901 1.95262 1.96589 1.98608 1.99437 2.02394 2.02686 2.03719 2.04660 2.07349 2.09342 2.09645 2.13045 2.13661 2.16850 2.18847 2.18984 2.21558 2.22937 2.27125 2.30791 2.31147 2.33261 2.34920 2.36834 2.40356 2.41877 2.42749 2.43545 2.44001 2.45691 2.47534 2.48896 2.49567 2.50498 2.53833 2.54903 2.55034 2.59008 2.60466 2.61432 2.61754 2.63764 2.66394 2.67729 2.68956 2.70726 2.71099 2.71632 2.72573 2.73469 2.75000 2.76121 2.77762 2.78560 2.79447 2.81279 2.82429 2.84333 2.86614 2.87227 2.89035 2.89500 2.90911 2.91628 2.93433 2.95083 2.95645 2.98153 2.98909 2.99966 3.01804 3.04249 3.05932 3.11356 3.16064 3.22324 3.24025 3.26571 3.28491 3.34070 3.34743 3.38760 3.43741 3.48839 3.50730 3.54823 3.58061 3.62880 3.64364 3.67868 3.71842 3.75336 3.75584 3.79491 3.81595 3.85972 3.87619 3.91774 3.92222 3.97800 3.99299 4.02223 4.04012 4.07552 4.12962 4.17547 4.26211 4.28788 4.42110 4.46565 4.55650 4.61523 4.72760 4.94325 5.05571 5.21245 5.23602 5.30740 5.53440 5.81715 23.68631 23.81226 23.86352 23.90527 23.90978 23.96240 23.96977 24.00424 24.04991 24.13502 35.47983 35.54155 35.58638 35.61175 35.65562 50.01685 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 O 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 -0.466110 0.033822 -0.356383 -0.077603 0.025910 -0.169526 -0.347273 0.189654 0.428326 -0.695806 -0.144150 0.432413 0.396341 -0.840537 -0.351853 -0.220549 0.222016 0.207012 0.185889 0.171960 0.179432 0.353552 0.178972 0.166702 0.159257 0.168793 0.169740 -0.00000 1.17341870e+00 2.56660763e+00 2.64267179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9825 6.5237 0.6717 7.2045 -97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008 -3.5030 4.3014 -0.7984 -3.0815 -0.6217 1.8008 61.6406 32.1179 2.8885 20.7481 86.1805 18.2738 16.6516 0.2646 -1.9741 0.8657 -6119.5920 -999.2611 -154.1066 -317.7657 -48.8431 -26.2026 14.2035 4.8459 -0.3392 -984.8441 -1043.6529 -193.4961 -5.6724 -16.3007 11.1979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -736.858463 7.337E-9 1.597E-5 -2.5347323,3.0825271,-0.5477948,-2.3680127,-0.5262394,1.3920739 C01 [X(C10H11N5O1)] 1.1354345 2.5784128 0.3111252 0.000033574 0.000052353 0.000020974 -0.000036723 -0.000002612 -0.000005553 0.000009133 0.000018190 0.000016188 0.000005541 0.000001771 0.000004143 0.000039608 0.000015053 0.000011679 -0.000012177 -0.000017658 -0.000000962 0.000020818 0.000024608 0.000008579 -0.000020748 -0.000011017 0.000006139 -0.000033341 -0.000059689 -0.000009100 0.000005455 0.000010221 -0.000007123 -0.000037927 -0.000020077 -0.000003640 0.000005827 -0.000004946 -0.000000309 -0.000008205 0.000000586 -0.000005453 0.000026258 0.000005740 0.000011145 -0.000000232 -0.000018884 -0.000009156 0.000012280 0.000023959 0.000000569 -0.000000284 0.000003696 -0.000008582 -0.000000188 -0.000004131 -0.000012775 -0.000000614 -0.000004755 -0.000005500 -0.000004320 -0.000000006 -0.000002668 -0.000004007 0.000001917 -0.000010041 -0.000002421 0.000001149 0.000010102 0.000007797 0.000002588 0.000009379 -0.000000702 -0.000002757 -0.000009220 -0.000002725 -0.000001618 0.000007635 -0.000003449 -0.000004203 -0.000012459 0.000001773 -0.000009477 -0.000003992 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Pymetrozine CONF2 octanol EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; Optimization Pymetrozine CONF2 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 16 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 15.9949146 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 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 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2301 1.3692 1.4702 1.3791 1.3928 1.384 1.0116 1.2784 1.2846 1.3373 1.3387 1.5039 1.0994 1.0882 1.4919 1.0953 1.0906 1.0959 1.4663 1.084 1.4026 1.4017 1.3865 1.0834 1.0869 1.3962 1.0837 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.7976 127.277 118.7267 124.8502 113.0779 114.0187 115.6614 123.4018 117.4603 110.3175 110.3606 107.5909 109.3874 111.0091 108.1389 120.9157 120.3634 118.6897 125.396 121.1458 113.458 110.2318 111.0227 110.0612 109.2123 107.0373 109.1826 119.2944 123.6061 117.0992 123.987 118.5258 117.4871 118.897 120.1299 120.9731 124.0449 116.3304 119.6248 118.9173 121.0661 120.0165 123.1933 116.4404 120.3663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 -176.6173 -9.4213 -152.9564 86.0477 -31.7284 38.6446 -82.3513 159.8726 -0.4515 179.6868 166.0759 -13.7857 29.7377 176.4396 157.3514 -22.7803 10.9202 -169.2116 1.1747 179.117 -178.6809 1.0783 -0.0222 179.9787 -0.0102 -179.9956 -32.4595 149.5644 89.1153 -88.8608 -151.6303 30.3936 116.6722 -4.4831 -125.4868 -65.3402 173.5045 52.5008 0.2162 -179.8928 -179.5585 0.3325 179.8284 -0.1206 -0.0637 179.9874 -179.8387 0.1603 0.0595 -179.9416 0.0353 -179.9645 179.9838 -0.016 0.003 179.9878 -179.9973 -0.0124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00180 0.00248 0.00265 0.00755 0.00969 0.01285 0.01512 0.01600 0.01721 0.02001 0.02343 0.02413 0.02698 0.02972 0.03389 0.03491 0.03822 0.04625 0.04940 0.05394 0.05483 0.05552 0.05632 0.08492 0.10771 0.10837 0.11758 0.12172 0.12349 0.12572 0.12983 0.13304 0.13351 0.14470 0.17986 0.18646 0.18986 0.19553 0.19946 0.20710 0.21147 0.21386 0.22679 0.23060 0.23225 0.27480 0.27730 0.27873 0.31053 0.32017 0.32592 0.32875 0.33566 0.33781 0.34517 0.34787 0.34973 0.35284 0.35538 0.35888 0.36299 0.36859 0.37724 0.39305 0.41873 0.43281 0.45915 0.46325 0.49046 0.53879 0.60484 0.64791 0.73514 0.75549 Angle between quadratic step and forces= 80.75 degrees. 1 2 0.00082396 0.00000033 0.00000020 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 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 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 2.32461 2.58742 2.77836 2.60619 2.63206 2.61544 1.91168 2.41587 2.42751 2.52707 2.52968 2.84202 2.07763 2.05648 2.81929 2.06979 2.06096 2.07101 2.77093 2.04846 2.65060 2.64881 2.62006 2.04729 2.05392 2.63843 2.04789 2.05183 1.96869 2.22140 2.07217 2.17905 1.97358 1.99000 2.01867 2.15377 2.05007 1.92540 1.92616 1.87782 1.90917 1.93748 1.88738 2.11038 2.10074 2.07153 2.18857 2.11439 1.98022 1.92391 1.93771 1.92093 1.90611 1.86815 1.90560 2.08208 2.15733 2.04377 2.16398 2.06867 2.05054 2.07514 2.09666 2.11138 2.16499 2.03035 2.08785 2.07550 2.11300 2.09468 2.15013 2.03227 2.10079 -3.08255 -0.16443 -2.66959 1.50182 -0.55377 0.67448 -1.43730 2.79030 -0.00788 3.13613 2.89857 -0.24061 0.51902 3.07945 2.74630 -0.39759 0.19059 -2.95330 0.02050 3.12618 -3.11857 0.01882 -0.00039 3.14122 -0.00018 -3.14152 -0.56652 2.61039 1.55536 -1.55091 -2.64645 0.53047 2.03631 -0.07824 -2.19016 -1.14040 3.02823 0.91631 0.00377 -3.13972 -3.13389 0.00580 3.13860 -0.00210 -0.00111 3.14137 -3.13878 0.00280 0.00104 -3.14057 0.00062 -3.14097 3.14131 -0.00028 0.00005 3.14138 -3.14155 -0.00022 -0.00006 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00010 -0.00008 0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00004 -0.00000 -0.00001 -0.00009 0.00001 0.00004 0.00009 0.00000 -0.00007 -0.00000 0.00003 -0.00004 0.00009 -0.00003 -0.00006 0.00001 -0.00006 0.00005 0.00010 -0.00000 -0.00010 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00029 0.00007 -0.00058 -0.00062 -0.00063 -0.00038 -0.00042 -0.00043 0.00029 0.00038 0.00004 0.00013 -0.00023 -0.00022 0.00028 0.00019 0.00025 0.00016 -0.00005 -0.00016 0.00004 0.00007 0.00002 0.00002 0.00001 0.00001 0.00032 0.00043 0.00035 0.00046 0.00038 0.00049 0.00000 -0.00002 -0.00001 -0.00011 -0.00012 -0.00012 0.00077 0.00074 0.00074 0.00071 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00010 -0.00008 0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00004 -0.00000 -0.00001 -0.00009 0.00001 0.00004 0.00009 0.00000 -0.00007 -0.00000 0.00003 -0.00004 0.00009 -0.00003 -0.00006 0.00001 -0.00006 0.00005 0.00010 -0.00000 -0.00010 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00029 0.00007 -0.00058 -0.00062 -0.00063 -0.00038 -0.00042 -0.00043 0.00029 0.00038 0.00004 0.00013 -0.00023 -0.00022 0.00028 0.00019 0.00025 0.00016 -0.00005 -0.00016 0.00004 0.00007 0.00002 0.00002 0.00001 0.00001 0.00032 0.00043 0.00035 0.00046 0.00038 0.00049 0.00000 -0.00002 -0.00001 -0.00011 -0.00012 -0.00012 0.00077 0.00074 0.00074 0.00071 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 2.32452 2.58734 2.77842 2.60622 2.63204 2.61547 1.91168 2.41586 2.42756 2.52709 2.52971 2.84194 2.07761 2.05648 2.81932 2.06978 2.06095 2.07100 2.77087 2.04845 2.65059 2.64877 2.62004 2.04728 2.05391 2.63839 2.04789 2.05182 1.96859 2.22142 2.07221 2.17913 1.97358 1.98993 2.01867 2.15380 2.05003 1.92549 1.92613 1.87775 1.90918 1.93742 1.88743 2.11047 2.10074 2.07143 2.18857 2.11439 1.98023 1.92391 1.93771 1.92089 1.90613 1.86816 1.90562 2.08204 2.15728 2.04385 2.16397 2.06867 2.05054 2.07514 2.09664 2.11141 2.16501 2.03030 2.08787 2.07551 2.11302 2.09465 2.15014 2.03223 2.10082 -3.08227 -0.16436 -2.67017 1.50119 -0.55440 0.67410 -1.43772 2.78987 -0.00760 3.13650 2.89861 -0.24047 0.51879 3.07923 2.74658 -0.39740 0.19084 -2.95314 0.02046 3.12602 -3.11853 0.01889 -0.00037 3.14124 -0.00017 -3.14150 -0.56620 2.61083 1.55570 -1.55046 -2.64607 0.53096 2.03631 -0.07826 -2.19017 -1.14051 3.02810 0.91619 0.00455 -3.13898 -3.13315 0.00651 3.13861 -0.00205 -0.00107 3.14145 -3.13879 0.00278 0.00099 -3.14062 0.00060 -3.14095 3.14125 -0.00030 0.00004 3.14137 3.14159 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.003455 0.000824 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.653436e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 418 A 418 664 434 57 57 1013.7613557599 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211045421 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.319607 0.000000 2.278142 2.310243 0.000000 3.544993 2.772657 1.392826 0.000000 2.922243 1.369206 3.630377 4.117263 0.000000 6.115818 6.039018 7.940929 8.722442 4.787915 0.000000 3.606667 1.470243 2.654629 2.423181 2.365664 7.138502 0.000000 4.020129 2.441094 2.261974 1.278422 3.622006 8.375432 1.503931 0.000000 1.230133 1.379136 1.384029 2.461425 2.462547 6.563253 2.452092 2.799638 0.000000 5.487371 3.765880 3.662248 2.405897 4.753608 9.432946 2.577180 1.491905 4.273895 0.000000 2.825878 2.336967 4.268909 5.013680 1.284585 3.724029 3.590374 4.733616 2.917233 5.936903 0.000000 4.224534 3.668656 5.723664 6.396806 2.375606 2.419045 4.719689 5.977096 4.380445 7.042897 1.466311 0.000000 5.341619 4.244777 6.497211 6.951705 2.879253 2.801046 4.934087 6.290781 5.249652 7.139404 2.533152 1.402635 0.000000 4.781705 4.801842 6.623024 7.447207 3.629342 1.337266 5.994091 7.177484 5.243381 8.311213 2.465328 1.401688 2.397285 0.000000 6.588364 5.628226 7.866632 8.333760 4.260702 2.405785 6.297044 7.656112 6.594822 8.444299 3.777388 2.401920 1.386477 2.719740 0.000000 6.873295 6.358321 8.462627 9.090535 5.011347 1.338651 7.244750 8.562486 7.117813 9.472784 4.202135 2.739415 2.396619 2.287192 1.396197 0.000000 3.986950 2.120184 3.042072 2.936431 2.855953 7.465207 1.099436 2.137364 2.919178 3.068743 4.031343 5.086574 5.229998 6.356013 6.554917 7.528921 0.000000 4.383626 2.076771 3.651428 3.271537 2.422662 6.948238 1.088244 2.149329 3.309991 2.695339 3.693741 4.566256 4.503813 5.921678 5.804568 6.877673 1.771439 0.000000 5.824446 3.962770 4.269767 3.102492 4.732654 9.184125 2.896069 2.134388 4.653323 1.095287 5.887222 6.861318 6.851597 8.133677 8.093085 9.148080 3.596580 2.637308 0.000000 5.961458 4.548916 3.917928 2.532156 5.652752 10.335282 3.497506 2.140705 4.794360 1.090614 6.775323 7.955980 8.141732 9.173819 9.459442 10.444021 3.944577 3.749982 1.781927 0.000000 6.073745 4.202033 4.291138 3.148868 5.079779 9.750795 2.802486 2.132731 4.843850 1.095929 6.333166 7.351497 7.300004 8.679881 8.569455 9.684541 2.939393 2.814805 1.761848 1.782123 0.000000 2.442670 3.201443 1.011617 2.016915 4.447273 8.450223 3.665070 3.134372 2.019577 4.419109 4.896369 6.362226 7.262074 7.114879 8.606633 9.090407 4.017218 4.648042 5.041958 4.475845 5.103958 0.000000 2.159492 2.649297 4.052176 5.015492 2.089650 3.980217 4.082064 5.011448 2.682153 6.333490 1.083998 2.184774 3.472595 2.642970 4.586627 4.745368 4.533736 4.400386 6.368055 7.053049 6.833932 4.477919 0.000000 5.411214 3.881872 6.190846 6.462716 2.612272 3.884421 4.270878 5.650710 5.073225 6.360258 2.780139 2.160239 1.083377 3.388231 2.154547 3.389218 4.535068 3.694655 6.055061 7.401981 6.427550 7.048903 3.845166 0.000000 4.362434 4.901653 6.416042 7.377612 3.940214 2.063725 6.238580 7.295721 5.052228 8.531799 2.661460 2.156901 3.388416 1.086889 3.806359 3.257498 6.623000 6.330711 8.426226 9.310691 8.984755 6.764655 2.375418 4.297881 0.000000 7.492312 6.303338 8.593135 8.939305 4.963346 3.372379 6.773623 8.143408 7.382749 8.784864 4.680454 3.395908 2.155784 3.802517 1.083698 2.153503 6.982954 6.153439 8.376700 9.832121 8.814346 9.392008 5.567336 2.503239 4.888720 0.000000 7.934824 7.437760 9.548322 10.168254 6.085692 2.065256 8.291130 9.617569 8.202142 10.487955 5.286481 3.824903 3.386041 3.256998 2.158936 1.085781 8.555533 7.881030 10.127721 11.470562 10.674762 10.171030 5.799494 4.297634 4.122759 2.487208 0.000000 C10H11N5O 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1785,-2.398,.1017;1.2923,-.0824,.1765;3.2107,-1.369,.1361;4.0192,-.3102,-.2704;-.0334,.2599,.1803;-4.693,-.7332,-.2957;2.1723,1.0434,.5225;3.5277,.8579,-.1024;1.8267,-1.3531,.1349;4.3124,2.0682,-.4832;-.9815,-.5807,-.0311;-2.3702,-.11,-.0351;-2.7462,1.2247,.1762;-3.3921,-1.0414,-.2652;-4.0927,1.5541,.1463;-5.0292,.5465,-.0923;2.2813,1.1224,1.6137;1.6981,1.9543,.1625;3.8022,2.6139,-1.2842;5.3146,1.7959,-.8164;4.3899,2.7502,.3711;3.6122,-2.2751,-.0666;-.8175,-1.6365,-.2141;-1.9913,1.9801,.3582;-3.1399,-2.0854,-.4321;-4.4224,2.5743,.3044;-6.0896,.7781,-.1206; 1.4270821 0.2319860 0.2022920 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= 418 RedAO= T EigKep= 2.97D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 8.98D-07 NBFU= 417 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= 432 430 430 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.858463045201 -736.858463045 1 7.338360684513e+02 -3.744368015209e+03 1.259930617459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324235830 LenY= 11324047033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3875555058. 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= 87571 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.44D-14 1.19D-09 XBig12= 3.23D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.44D-14 1.19D-09 XBig12= 5.41D+01 1.79D+00. 81 vectors produced by pass 2 Test12= 2.44D-14 1.19D-09 XBig12= 5.04D-01 7.65D-02. 81 vectors produced by pass 3 Test12= 2.44D-14 1.19D-09 XBig12= 2.62D-03 5.07D-03. 81 vectors produced by pass 4 Test12= 2.44D-14 1.19D-09 XBig12= 7.24D-06 1.94D-04. 77 vectors produced by pass 5 Test12= 2.44D-14 1.19D-09 XBig12= 1.23D-08 7.54D-06. 31 vectors produced by pass 6 Test12= 2.44D-14 1.19D-09 XBig12= 2.09D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.19D-09 XBig12= 3.21D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 516 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.145 0.534 237.773 5.313 10.033 124.133 343.659 3.949 276.759 8.772 13.794 142.995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8857.100S 2024-08-21T22:34:25.000 -19.11179 -14.39763 -14.37495 -14.36280 -14.35791 -14.32143 -10.32114 -10.23150 -10.22462 -10.22058 -10.21459 -10.21337 -10.19895 -10.19559 -10.18648 -10.17271 -1.09054 -1.02098 -1.01574 -0.95437 -0.88333 -0.86617 -0.81413 -0.77953 -0.74530 -0.71986 -0.69924 -0.64740 -0.63502 -0.60622 -0.55579 -0.54895 -0.52383 -0.52027 -0.51288 -0.48823 -0.47782 -0.47128 -0.44776 -0.44316 -0.43478 -0.42494 -0.41607 -0.41081 -0.40974 -0.39972 -0.38580 -0.37560 -0.36326 -0.33591 -0.30829 -0.30329 -0.28719 -0.27583 -0.27214 -0.25639 -0.23378 -0.07139 -0.03627 -0.02073 0.00459 0.01310 0.01368 0.01942 0.02984 0.03176 0.03620 0.04183 0.04760 0.04995 0.05476 0.05645 0.06079 0.06795 0.07225 0.07751 0.07936 0.08628 0.09179 0.09875 0.10086 0.10765 0.11400 0.11943 0.12173 0.12757 0.13289 0.13603 0.13987 0.14178 0.14692 0.14871 0.15332 0.16198 0.16474 0.16732 0.17255 0.17634 0.18211 0.18570 0.18890 0.19486 0.20009 0.20322 0.20570 0.20696 0.21202 0.21791 0.21820 0.21949 0.22306 0.22753 0.23271 0.23544 0.24641 0.24683 0.25189 0.25600 0.25793 0.26228 0.26583 0.26716 0.27278 0.27646 0.27820 0.28281 0.28702 0.29170 0.29317 0.29893 0.30186 0.30669 0.31570 0.31930 0.31955 0.32961 0.33391 0.33611 0.34503 0.35740 0.35994 0.37116 0.37860 0.39178 0.40392 0.42242 0.42805 0.42912 0.43755 0.44540 0.45530 0.46390 0.47529 0.49967 0.50268 0.52743 0.52872 0.53378 0.54487 0.54964 0.55432 0.56189 0.57568 0.58197 0.59187 0.60827 0.61390 0.61544 0.62441 0.62601 0.63512 0.63779 0.64502 0.65003 0.66810 0.67217 0.67823 0.68761 0.69903 0.71596 0.71764 0.72463 0.73375 0.73870 0.74619 0.75452 0.77043 0.77805 0.78952 0.80619 0.81082 0.81721 0.83208 0.84146 0.84463 0.84899 0.86548 0.87598 0.87882 0.88814 0.89632 0.90264 0.91267 0.91790 0.93288 0.94818 0.95870 0.97028 0.97557 0.97996 0.98805 1.00212 1.02075 1.02385 1.03144 1.04648 1.05756 1.06661 1.07294 1.09370 1.10022 1.10487 1.11735 1.14063 1.17825 1.18526 1.19197 1.19669 1.20486 1.22493 1.27039 1.28161 1.29319 1.30368 1.32012 1.32954 1.36829 1.39491 1.41018 1.41183 1.44013 1.44851 1.45852 1.47788 1.51453 1.51820 1.52090 1.53754 1.54103 1.54966 1.56410 1.57467 1.58265 1.59034 1.60634 1.61214 1.61856 1.63574 1.65033 1.65899 1.66790 1.67769 1.69904 1.71139 1.73431 1.74409 1.75219 1.76931 1.78544 1.79108 1.80363 1.82087 1.83356 1.83916 1.85138 1.87322 1.87632 1.90064 1.90856 1.91941 1.93901 1.95262 1.96589 1.98608 1.99437 2.02394 2.02686 2.03719 2.04660 2.07349 2.09342 2.09645 2.13045 2.13661 2.16850 2.18847 2.18984 2.21558 2.22937 2.27125 2.30791 2.31147 2.33261 2.34920 2.36834 2.40356 2.41877 2.42749 2.43545 2.44001 2.45691 2.47534 2.48896 2.49567 2.50498 2.53833 2.54903 2.55034 2.59008 2.60466 2.61432 2.61754 2.63764 2.66394 2.67729 2.68956 2.70726 2.71099 2.71632 2.72573 2.73469 2.75000 2.76121 2.77762 2.78560 2.79447 2.81279 2.82429 2.84333 2.86614 2.87227 2.89035 2.89500 2.90911 2.91628 2.93433 2.95083 2.95645 2.98153 2.98909 2.99966 3.01804 3.04249 3.05932 3.11356 3.16064 3.22324 3.24025 3.26571 3.28491 3.34070 3.34743 3.38760 3.43741 3.48839 3.50730 3.54823 3.58061 3.62880 3.64364 3.67868 3.71842 3.75336 3.75584 3.79491 3.81595 3.85972 3.87619 3.91774 3.92222 3.97800 3.99299 4.02223 4.04012 4.07552 4.12962 4.17547 4.26211 4.28788 4.42110 4.46565 4.55650 4.61523 4.72760 4.94325 5.05571 5.21245 5.23602 5.30740 5.53440 5.81715 23.68631 23.81226 23.86352 23.90527 23.90978 23.96240 23.96977 24.00424 24.04991 24.13502 35.47983 35.54155 35.58638 35.61175 35.65562 50.01685 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 O 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 -0.466110 0.033823 -0.356384 -0.077603 0.025910 -0.169526 -0.347274 0.189654 0.428326 -0.695806 -0.144151 0.432413 0.396341 -0.840537 -0.351853 -0.220549 0.222017 0.207012 0.185889 0.171960 0.179432 0.353553 0.178972 0.166702 0.159257 0.168793 0.169740 -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 O N N N N N C C C C C C C C C C -0.466110 0.033823 -0.002831 -0.077603 0.025910 -0.169526 0.081754 0.189654 0.428326 -0.158526 0.034821 0.432413 0.563043 -0.681280 -0.183060 -0.050809 -0.00000 1.17341842e+00 2.56660884e+00 2.64266494e-01 3.36144794e+02 5.34085072e-01 2.37772762e+02 5.31288137e+00 1.00332418e+01 1.24133149e+02 -24.0366 -5.3785 -0.0004 0.0002 0.0005 5.0592 20.6444 41.8349 75.1693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6001 41.0149 75.0967 77.2874 99.3229 172.8777 187.6302 196.6565 212.0773 254.5020 312.5479 322.3043 342.4519 402.0196 432.3657 461.5878 499.9196 525.8371 537.1628 564.1263 608.1375 635.3905 680.3117 717.0883 738.3295 774.5269 809.8456 820.8957 882.4955 906.0327 939.4980 957.9471 969.4062 988.3448 994.4878 1014.1615 1038.0917 1061.1005 1068.4408 1123.0579 1136.5430 1155.8541 1212.9776 1222.8203 1243.9476 1256.1855 1277.4789 1292.7933 1311.4388 1358.7346 1401.3629 1410.0429 1431.2737 1447.6490 1456.0403 1459.8836 1469.6287 1480.1339 1511.6346 1601.5101 1624.8722 1652.2659 1670.8915 1724.6041 2993.3504 3020.3895 3070.6526 3124.7478 3131.1019 3149.9895 3162.6955 3181.2220 3186.6057 3200.1370 3606.0322 4.4640 4.5492 5.1223 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0.569513 7 0.167887e+01 0.225018 0.518123 8 0.163166e+01 0.212630 0.489598 9 0.156095e+01 0.193389 0.445295 10 0.141410e+01 0.150479 0.346491 11 0.128418e+01 0.108627 0.250124 12 0.126762e+01 0.102988 0.237139 13 0.123695e+01 0.092351 0.212647 14 0.116782e+01 0.067375 0.155136 15 0.114172e+01 0.057558 0.132533 16 0.112083e+01 0.049538 0.114065 17 0.109841e+01 0.040765 0.093866 18 0.108585e+01 0.035770 0.082363 19 0.108091e+01 0.033791 0.077807 20 0.107035e+01 0.029525 0.067983 21 0.105613e+01 0.023718 0.054612 0.100000e+01 0.000000 0.000000 0.125728e+09 8.099433 18.649633 0.335369e+07 6.525523 15.025573 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9825 6.5237 0.6717 7.2045 -97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008 -3.5030 4.3014 -0.7984 -3.0815 -0.6217 1.8008 61.6406 32.1179 2.8885 20.7481 86.1805 18.2738 16.6516 0.2646 -1.9741 0.8657 -6119.5915 -999.2611 -154.1066 -317.7657 -48.8431 -26.2026 14.2035 4.8459 -0.3392 -984.8441 -1043.6529 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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) 0 1-A -736.858463 6.311E-9 1.598E-5 0.2098135 0.223829 -736.634634 -736.6336899 -736.6916449 -2.5347299,3.0825258,-0.5477959,-2.3680159,-0.5262426,1.3920736 C01 [X(C10H11N5O1)] 1.1354342 2.5784141 0.3111245 -1.0866336 -0.7507647 0.0287743 -0.0117478 -1.9399896 -0.0149865 0.0595408 -0.0775606 -0.5396437 -2.3031418 0.0771599 -0.0972763 1.7668993 -1.0257254 -0.0519248 0.2840233 0.0437144 -0.2156851 -1.9353674 -0.9751331 -0.0076318 0.2937066 -0.7232114 -0.0305742 -0.2702751 0.3919903 -0.3748344 -0.2616331 0.710191 -0.0164493 0.3692408 0.2533842 -0.0957769 0.0668831 -0.3727788 -0.273907 1.2733176 0.0334323 0.0794596 -0.7980738 -0.4071599 -0.0741091 -0.2100773 -0.0698277 -0.266111 -0.5911028 -0.0589284 -0.0234564 -0.0370003 -0.6122043 -0.0441837 -0.0176813 -0.0457141 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336.0905448|1.854605|237.4224141|5.5517076|12.0866471|124.5377462 0.000033612 0.000052356 0.000020968 -0.000036926 -0.000002613 -0.000005549 0.000009228 0.000018188 0.000016255 0.000005594 0.000001862 0.000004100 0.000039837 0.000015008 0.000011688 -0.000012187 -0.000017631 -0.000000961 0.000020764 0.000024505 0.000008546 -0.000020754 -0.000011104 0.000006154 -0.000033572 -0.000059596 -0.000009117 0.000005462 0.000010261 -0.000007133 -0.000037819 -0.000020045 -0.000003622 0.000005817 -0.000004913 -0.000000299 -0.000008239 0.000000594 -0.000005456 0.000026184 0.000005745 0.000011149 -0.000000227 -0.000018898 -0.000009159 0.000012308 0.000023952 0.000000571 -0.000000274 0.000003708 -0.000008565 -0.000000187 -0.000004115 -0.000012772 -0.000000618 -0.000004751 -0.000005505 -0.000004312 -0.000000009 -0.000002671 -0.000004006 0.000001925 -0.000010031 -0.000002399 0.000001093 0.000010087 0.000007788 0.000002563 0.000009368 -0.000000698 -0.000002760 -0.000009222 -0.000002713 -0.000001634 0.000007633 -0.000003443 -0.000004213 -0.000012462 0.000001782 -0.000009480 -0.000003994 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; oldchk=opt-b3lyp-pople.chk #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 Pymetrozine CONF2 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 16 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 15.9949146 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 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 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 418 A 418 664 434 57 57 1013.7613557599 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211045421 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.319607 0.000000 2.278142 2.310243 0.000000 3.544993 2.772657 1.392826 0.000000 2.922243 1.369206 3.630377 4.117263 0.000000 6.115818 6.039018 7.940929 8.722442 4.787915 0.000000 3.606667 1.470243 2.654629 2.423181 2.365664 7.138502 0.000000 4.020129 2.441094 2.261974 1.278422 3.622006 8.375432 1.503931 0.000000 1.230133 1.379136 1.384029 2.461425 2.462547 6.563253 2.452092 2.799638 0.000000 5.487371 3.765880 3.662248 2.405897 4.753608 9.432946 2.577180 1.491905 4.273895 0.000000 2.825878 2.336967 4.268909 5.013680 1.284585 3.724029 3.590374 4.733616 2.917233 5.936903 0.000000 4.224534 3.668656 5.723664 6.396806 2.375606 2.419045 4.719689 5.977096 4.380445 7.042897 1.466311 0.000000 5.341619 4.244777 6.497211 6.951705 2.879253 2.801046 4.934087 6.290781 5.249652 7.139404 2.533152 1.402635 0.000000 4.781705 4.801842 6.623024 7.447207 3.629342 1.337266 5.994091 7.177484 5.243381 8.311213 2.465328 1.401688 2.397285 0.000000 6.588364 5.628226 7.866632 8.333760 4.260702 2.405785 6.297044 7.656112 6.594822 8.444299 3.777388 2.401920 1.386477 2.719740 0.000000 6.873295 6.358321 8.462627 9.090535 5.011347 1.338651 7.244750 8.562486 7.117813 9.472784 4.202135 2.739415 2.396619 2.287192 1.396197 0.000000 3.986950 2.120184 3.042072 2.936431 2.855953 7.465207 1.099436 2.137364 2.919178 3.068743 4.031343 5.086574 5.229998 6.356013 6.554917 7.528921 0.000000 4.383626 2.076771 3.651428 3.271537 2.422662 6.948238 1.088244 2.149329 3.309991 2.695339 3.693741 4.566256 4.503813 5.921678 5.804568 6.877673 1.771439 0.000000 5.824446 3.962770 4.269767 3.102492 4.732654 9.184125 2.896069 2.134388 4.653323 1.095287 5.887222 6.861318 6.851597 8.133677 8.093085 9.148080 3.596580 2.637308 0.000000 5.961458 4.548916 3.917928 2.532156 5.652752 10.335282 3.497506 2.140705 4.794360 1.090614 6.775323 7.955980 8.141732 9.173819 9.459442 10.444021 3.944577 3.749982 1.781927 0.000000 6.073745 4.202033 4.291138 3.148868 5.079779 9.750795 2.802486 2.132731 4.843850 1.095929 6.333166 7.351497 7.300004 8.679881 8.569455 9.684541 2.939393 2.814805 1.761848 1.782123 0.000000 2.442670 3.201443 1.011617 2.016915 4.447273 8.450223 3.665070 3.134372 2.019577 4.419109 4.896369 6.362226 7.262074 7.114879 8.606633 9.090407 4.017218 4.648042 5.041958 4.475845 5.103958 0.000000 2.159492 2.649297 4.052176 5.015492 2.089650 3.980217 4.082064 5.011448 2.682153 6.333490 1.083998 2.184774 3.472595 2.642970 4.586627 4.745368 4.533736 4.400386 6.368055 7.053049 6.833932 4.477919 0.000000 5.411214 3.881872 6.190846 6.462716 2.612272 3.884421 4.270878 5.650710 5.073225 6.360258 2.780139 2.160239 1.083377 3.388231 2.154547 3.389218 4.535068 3.694655 6.055061 7.401981 6.427550 7.048903 3.845166 0.000000 4.362434 4.901653 6.416042 7.377612 3.940214 2.063725 6.238580 7.295721 5.052228 8.531799 2.661460 2.156901 3.388416 1.086889 3.806359 3.257498 6.623000 6.330711 8.426226 9.310691 8.984755 6.764655 2.375418 4.297881 0.000000 7.492312 6.303338 8.593135 8.939305 4.963346 3.372379 6.773623 8.143408 7.382749 8.784864 4.680454 3.395908 2.155784 3.802517 1.083698 2.153503 6.982954 6.153439 8.376700 9.832121 8.814346 9.392008 5.567336 2.503239 4.888720 0.000000 7.934824 7.437760 9.548322 10.168254 6.085692 2.065256 8.291130 9.617569 8.202142 10.487955 5.286481 3.824903 3.386041 3.256998 2.158936 1.085781 8.555533 7.881030 10.127721 11.470562 10.674762 10.171030 5.799494 4.297634 4.122759 2.487208 0.000000 C10H11N5O 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1785,-2.398,.1017;1.2923,-.0824,.1765;3.2107,-1.369,.1361;4.0192,-.3102,-.2704;-.0334,.2599,.1803;-4.693,-.7332,-.2957;2.1723,1.0434,.5225;3.5277,.8579,-.1024;1.8267,-1.3531,.1349;4.3124,2.0682,-.4832;-.9815,-.5807,-.0311;-2.3702,-.11,-.0351;-2.7462,1.2247,.1762;-3.3921,-1.0414,-.2652;-4.0927,1.5541,.1463;-5.0292,.5465,-.0923;2.2813,1.1224,1.6137;1.6981,1.9543,.1625;3.8022,2.6139,-1.2842;5.3146,1.7959,-.8164;4.3899,2.7502,.3711;3.6122,-2.2751,-.0666;-.8175,-1.6365,-.2141;-1.9913,1.9801,.3582;-3.1399,-2.0854,-.4321;-4.4224,2.5743,.3044;-6.0896,.7781,-.1206; 1.4270821 0.2319860 0.2022920 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= 418 RedAO= T EigKep= 2.97D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 8.98D-07 NBFU= 417 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= 432 430 430 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.858463045200 -736.858463045190 0.000000000010 -736.858463045 2 7.338360694044e+02 -3.744368019710e+03 1.259930621007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324235830 LenY= 11324047033 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. PT186S 2024-08-21T22:34:49.000 -19.11179 -14.39763 -14.37495 -14.36280 -14.35791 -14.32143 -10.32114 -10.23150 -10.22462 -10.22058 -10.21459 -10.21337 -10.19895 -10.19559 -10.18648 -10.17270 -1.09054 -1.02098 -1.01574 -0.95437 -0.88333 -0.86617 -0.81413 -0.77953 -0.74530 -0.71986 -0.69924 -0.64740 -0.63502 -0.60622 -0.55579 -0.54895 -0.52383 -0.52027 -0.51288 -0.48823 -0.47782 -0.47128 -0.44776 -0.44316 -0.43478 -0.42494 -0.41607 -0.41081 -0.40974 -0.39972 -0.38580 -0.37560 -0.36326 -0.33591 -0.30829 -0.30329 -0.28719 -0.27583 -0.27214 -0.25639 -0.23378 -0.07139 -0.03627 -0.02073 0.00459 0.01310 0.01368 0.01942 0.02984 0.03176 0.03620 0.04183 0.04760 0.04995 0.05476 0.05645 0.06079 0.06795 0.07225 0.07751 0.07936 0.08628 0.09179 0.09875 0.10086 0.10765 0.11400 0.11943 0.12173 0.12757 0.13289 0.13603 0.13987 0.14178 0.14692 0.14871 0.15332 0.16198 0.16474 0.16732 0.17255 0.17634 0.18211 0.18570 0.18890 0.19486 0.20009 0.20322 0.20570 0.20696 0.21202 0.21791 0.21820 0.21949 0.22306 0.22753 0.23271 0.23544 0.24641 0.24683 0.25189 0.25600 0.25793 0.26228 0.26583 0.26716 0.27278 0.27646 0.27820 0.28281 0.28702 0.29170 0.29317 0.29893 0.30186 0.30669 0.31570 0.31930 0.31955 0.32961 0.33391 0.33611 0.34503 0.35740 0.35994 0.37116 0.37860 0.39178 0.40392 0.42242 0.42805 0.42912 0.43755 0.44540 0.45530 0.46390 0.47529 0.49967 0.50268 0.52743 0.52872 0.53378 0.54487 0.54964 0.55432 0.56189 0.57568 0.58197 0.59187 0.60827 0.61390 0.61544 0.62441 0.62601 0.63512 0.63779 0.64502 0.65003 0.66810 0.67217 0.67823 0.68761 0.69903 0.71596 0.71764 0.72463 0.73375 0.73870 0.74619 0.75452 0.77043 0.77805 0.78952 0.80619 0.81082 0.81721 0.83208 0.84146 0.84463 0.84899 0.86548 0.87598 0.87882 0.88814 0.89632 0.90264 0.91267 0.91790 0.93288 0.94818 0.95870 0.97028 0.97557 0.97996 0.98805 1.00212 1.02075 1.02385 1.03144 1.04648 1.05756 1.06661 1.07294 1.09370 1.10022 1.10487 1.11735 1.14063 1.17825 1.18526 1.19197 1.19669 1.20486 1.22493 1.27039 1.28161 1.29319 1.30368 1.32012 1.32954 1.36829 1.39491 1.41018 1.41183 1.44013 1.44851 1.45852 1.47788 1.51453 1.51820 1.52090 1.53754 1.54103 1.54966 1.56410 1.57467 1.58265 1.59034 1.60634 1.61214 1.61856 1.63574 1.65033 1.65899 1.66790 1.67769 1.69904 1.71139 1.73431 1.74409 1.75219 1.76931 1.78544 1.79108 1.80363 1.82087 1.83356 1.83916 1.85138 1.87322 1.87632 1.90064 1.90856 1.91941 1.93901 1.95262 1.96589 1.98608 1.99437 2.02394 2.02686 2.03719 2.04660 2.07349 2.09342 2.09645 2.13045 2.13661 2.16850 2.18847 2.18984 2.21558 2.22937 2.27125 2.30791 2.31147 2.33261 2.34920 2.36834 2.40356 2.41877 2.42749 2.43545 2.44001 2.45691 2.47534 2.48896 2.49567 2.50498 2.53833 2.54903 2.55034 2.59008 2.60466 2.61432 2.61754 2.63764 2.66394 2.67729 2.68956 2.70726 2.71099 2.71632 2.72573 2.73469 2.75000 2.76121 2.77762 2.78560 2.79447 2.81279 2.82429 2.84333 2.86614 2.87227 2.89035 2.89500 2.90911 2.91628 2.93433 2.95083 2.95645 2.98153 2.98909 2.99966 3.01804 3.04249 3.05932 3.11356 3.16064 3.22324 3.24025 3.26571 3.28491 3.34070 3.34743 3.38760 3.43741 3.48839 3.50730 3.54823 3.58061 3.62880 3.64364 3.67868 3.71842 3.75336 3.75584 3.79491 3.81595 3.85972 3.87619 3.91774 3.92222 3.97800 3.99299 4.02223 4.04012 4.07552 4.12962 4.17547 4.26211 4.28788 4.42110 4.46565 4.55650 4.61523 4.72760 4.94325 5.05571 5.21245 5.23602 5.30740 5.53440 5.81715 23.68631 23.81226 23.86352 23.90527 23.90978 23.96240 23.96977 24.00424 24.04991 24.13502 35.47983 35.54155 35.58638 35.61175 35.65562 50.01685 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 O 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 -0.466110 0.033823 -0.356383 -0.077603 0.025910 -0.169526 -0.347274 0.189654 0.428326 -0.695806 -0.144150 0.432413 0.396341 -0.840537 -0.351853 -0.220549 0.222016 0.207012 0.185889 0.171960 0.179432 0.353553 0.178972 0.166702 0.159257 0.168793 0.169740 -0.00000 2.9825 6.5237 0.6717 7.2045 -97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008 -3.5030 4.3014 -0.7984 -3.0815 -0.6217 1.8008 61.6406 32.1179 2.8885 20.7481 86.1805 18.2738 16.6516 0.2646 -1.9741 0.8657 -6119.5918 -999.2611 -154.1066 -317.7657 -48.8431 -26.2026 14.2035 4.8459 -0.3392 -984.8441 -1043.6529 -193.4961 -5.6724 -16.3007 11.1980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Pymetrozine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.858463 RMSD=9.180e-09 Dipole=1.1354345,2.5784134,0.3111249 Quadrupole=-2.5347319,3.0825269,-0.547795,-2.3680139,-0.5262404,1.3920738 PG=C01 [X(C10H11N5O1)] 0 1.2281966538 -2.335413215 0.0655595103 0 1.3081121281 -0.0200518661 0.1808567167 0 3.2451313716 -1.277703904 0.1217589373 0 4.0387788997 -0.200351141 -0.2647610867 0 -0.0224570545 0.3028387318 0.1880274844 0 -4.6662169611 -0.7495418593 -0.3140867038 0 2.1710878906 1.1122224085 0.5480648008 0 3.5300113256 0.957406157 -0.0773696726 0 1.861113485 -1.281906029 0.1181589933 0 4.2976794315 2.1854657873 -0.4356091431 0 -0.9577925207 -0.54769354 -0.0397903522 0 -2.3531827001 -0.0971924621 -0.0382414525 0 -2.7490234178 1.2279746664 0.1954801295 0 -3.3609982234 -1.0392295411 -0.2864419625 0 -4.1000644652 1.5382836041 0.1687448487 0 -5.021357919 0.5213885973 -0.0891474287 0 2.2770521383 1.1738274944 1.6406467991 0 1.6841902264 2.0222627153 0.2030550041 0 3.7808679972 2.7375483909 -1.2279252298 0 5.3042233077 1.9335719871 -0.7715534866 0 4.363806402 2.8535218443 0.4306406026 0 3.6601866594 -2.1742061667 -0.0959159053 0 -0.7780902298 -1.5976180337 -0.2408312414 0 -2.0054924852 1.9910016237 0.3920956364 0 -3.0933492806 -2.0763453403 -0.4710581211 0 -4.444905954 2.5506012735 0.343952849 0 -6.0849801293 0.7380430671 -0.1153842993 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; oldchk=opt-b3lyp-pople.chk #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 Pymetrozine CONF2 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 16 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 15.9949146 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 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 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 418 A 418 664 434 57 57 1013.7613557599 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211045421 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.319607 0.000000 2.278142 2.310243 0.000000 3.544993 2.772657 1.392826 0.000000 2.922243 1.369206 3.630377 4.117263 0.000000 6.115818 6.039018 7.940929 8.722442 4.787915 0.000000 3.606667 1.470243 2.654629 2.423181 2.365664 7.138502 0.000000 4.020129 2.441094 2.261974 1.278422 3.622006 8.375432 1.503931 0.000000 1.230133 1.379136 1.384029 2.461425 2.462547 6.563253 2.452092 2.799638 0.000000 5.487371 3.765880 3.662248 2.405897 4.753608 9.432946 2.577180 1.491905 4.273895 0.000000 2.825878 2.336967 4.268909 5.013680 1.284585 3.724029 3.590374 4.733616 2.917233 5.936903 0.000000 4.224534 3.668656 5.723664 6.396806 2.375606 2.419045 4.719689 5.977096 4.380445 7.042897 1.466311 0.000000 5.341619 4.244777 6.497211 6.951705 2.879253 2.801046 4.934087 6.290781 5.249652 7.139404 2.533152 1.402635 0.000000 4.781705 4.801842 6.623024 7.447207 3.629342 1.337266 5.994091 7.177484 5.243381 8.311213 2.465328 1.401688 2.397285 0.000000 6.588364 5.628226 7.866632 8.333760 4.260702 2.405785 6.297044 7.656112 6.594822 8.444299 3.777388 2.401920 1.386477 2.719740 0.000000 6.873295 6.358321 8.462627 9.090535 5.011347 1.338651 7.244750 8.562486 7.117813 9.472784 4.202135 2.739415 2.396619 2.287192 1.396197 0.000000 3.986950 2.120184 3.042072 2.936431 2.855953 7.465207 1.099436 2.137364 2.919178 3.068743 4.031343 5.086574 5.229998 6.356013 6.554917 7.528921 0.000000 4.383626 2.076771 3.651428 3.271537 2.422662 6.948238 1.088244 2.149329 3.309991 2.695339 3.693741 4.566256 4.503813 5.921678 5.804568 6.877673 1.771439 0.000000 5.824446 3.962770 4.269767 3.102492 4.732654 9.184125 2.896069 2.134388 4.653323 1.095287 5.887222 6.861318 6.851597 8.133677 8.093085 9.148080 3.596580 2.637308 0.000000 5.961458 4.548916 3.917928 2.532156 5.652752 10.335282 3.497506 2.140705 4.794360 1.090614 6.775323 7.955980 8.141732 9.173819 9.459442 10.444021 3.944577 3.749982 1.781927 0.000000 6.073745 4.202033 4.291138 3.148868 5.079779 9.750795 2.802486 2.132731 4.843850 1.095929 6.333166 7.351497 7.300004 8.679881 8.569455 9.684541 2.939393 2.814805 1.761848 1.782123 0.000000 2.442670 3.201443 1.011617 2.016915 4.447273 8.450223 3.665070 3.134372 2.019577 4.419109 4.896369 6.362226 7.262074 7.114879 8.606633 9.090407 4.017218 4.648042 5.041958 4.475845 5.103958 0.000000 2.159492 2.649297 4.052176 5.015492 2.089650 3.980217 4.082064 5.011448 2.682153 6.333490 1.083998 2.184774 3.472595 2.642970 4.586627 4.745368 4.533736 4.400386 6.368055 7.053049 6.833932 4.477919 0.000000 5.411214 3.881872 6.190846 6.462716 2.612272 3.884421 4.270878 5.650710 5.073225 6.360258 2.780139 2.160239 1.083377 3.388231 2.154547 3.389218 4.535068 3.694655 6.055061 7.401981 6.427550 7.048903 3.845166 0.000000 4.362434 4.901653 6.416042 7.377612 3.940214 2.063725 6.238580 7.295721 5.052228 8.531799 2.661460 2.156901 3.388416 1.086889 3.806359 3.257498 6.623000 6.330711 8.426226 9.310691 8.984755 6.764655 2.375418 4.297881 0.000000 7.492312 6.303338 8.593135 8.939305 4.963346 3.372379 6.773623 8.143408 7.382749 8.784864 4.680454 3.395908 2.155784 3.802517 1.083698 2.153503 6.982954 6.153439 8.376700 9.832121 8.814346 9.392008 5.567336 2.503239 4.888720 0.000000 7.934824 7.437760 9.548322 10.168254 6.085692 2.065256 8.291130 9.617569 8.202142 10.487955 5.286481 3.824903 3.386041 3.256998 2.158936 1.085781 8.555533 7.881030 10.127721 11.470562 10.674762 10.171030 5.799494 4.297634 4.122759 2.487208 0.000000 C10H11N5O 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1785,-2.398,.1017;1.2923,-.0824,.1765;3.2107,-1.369,.1361;4.0192,-.3102,-.2704;-.0334,.2599,.1803;-4.693,-.7332,-.2957;2.1723,1.0434,.5225;3.5277,.8579,-.1024;1.8267,-1.3531,.1349;4.3124,2.0682,-.4832;-.9815,-.5807,-.0311;-2.3702,-.11,-.0351;-2.7462,1.2247,.1762;-3.3921,-1.0414,-.2652;-4.0927,1.5541,.1463;-5.0292,.5465,-.0923;2.2813,1.1224,1.6137;1.6981,1.9543,.1625;3.8022,2.6139,-1.2842;5.3146,1.7959,-.8164;4.3899,2.7502,.3711;3.6122,-2.2751,-.0666;-.8175,-1.6365,-.2141;-1.9913,1.9801,.3582;-3.1399,-2.0854,-.4321;-4.4224,2.5743,.3044;-6.0896,.7781,-.1206; 1.4270821 0.2319860 0.2022920 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= 418 RedAO= T EigKep= 2.97D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 8.98D-07 NBFU= 417 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= 432 430 430 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.858463045199 -736.858463045202 -0.000000000003 -736.858463045 2 7.338360694044e+02 -3.744368019710e+03 1.259930621007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324235830 LenY= 11324047033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8682 320.52 0.5663 0.000 57 58 0.69363 -736.716309049 2 Singlet-A 4.4154 280.80 0.0332 0.000 55 58 0.63743 56 58 -0.26464 3 Singlet-A 4.4387 279.32 0.0864 0.000 54 58 -0.34000 55 58 0.24341 56 58 0.54010 57 59 0.11438 4 Singlet-A 4.6115 268.86 0.0156 0.000 52 58 -0.10535 54 58 0.57937 55 58 0.12325 56 58 0.30314 57 59 0.14297 5 Singlet-A 4.7019 263.69 0.0799 0.000 53 58 0.23859 56 58 -0.18822 57 59 0.60931 6 Singlet-A 5.0666 244.71 0.0388 0.000 53 58 -0.29491 56 59 0.10580 57 60 0.61562 7 Singlet-A 5.1101 242.62 0.0035 0.000 54 59 -0.26269 55 59 0.63870 55 60 -0.12449 8 Singlet-A 5.3059 233.67 0.0961 0.000 51 59 -0.12276 53 58 0.47863 56 59 -0.25449 57 59 -0.27209 57 60 0.29842 9 Singlet-A 5.3955 229.79 0.0015 0.000 50 58 0.13949 51 58 0.21138 52 58 0.58449 54 58 0.10044 54 59 0.11610 54 60 0.17298 10 Singlet-A 5.5295 224.22 0.0170 0.000 51 58 0.15393 53 58 0.27232 56 59 0.59574 56 60 0.16765 PT4854.400S 2024-08-21T22:45:03.000 -19.11179 -14.39763 -14.37495 -14.36280 -14.35791 -14.32143 -10.32114 -10.23150 -10.22462 -10.22058 -10.21459 -10.21337 -10.19895 -10.19559 -10.18648 -10.17270 -1.09054 -1.02098 -1.01574 -0.95437 -0.88333 -0.86617 -0.81413 -0.77953 -0.74530 -0.71986 -0.69924 -0.64740 -0.63502 -0.60622 -0.55579 -0.54895 -0.52383 -0.52027 -0.51288 -0.48823 -0.47782 -0.47128 -0.44776 -0.44316 -0.43478 -0.42494 -0.41607 -0.41081 -0.40974 -0.39972 -0.38580 -0.37560 -0.36326 -0.33591 -0.30829 -0.30329 -0.28719 -0.27583 -0.27214 -0.25639 -0.23378 -0.07139 -0.03627 -0.02073 0.00459 0.01310 0.01368 0.01942 0.02984 0.03176 0.03620 0.04183 0.04760 0.04995 0.05476 0.05645 0.06079 0.06795 0.07225 0.07751 0.07936 0.08628 0.09179 0.09875 0.10086 0.10765 0.11400 0.11943 0.12173 0.12757 0.13289 0.13603 0.13987 0.14178 0.14692 0.14871 0.15332 0.16198 0.16474 0.16732 0.17255 0.17634 0.18211 0.18570 0.18890 0.19486 0.20009 0.20322 0.20570 0.20696 0.21202 0.21791 0.21820 0.21949 0.22306 0.22753 0.23271 0.23544 0.24641 0.24683 0.25189 0.25600 0.25793 0.26228 0.26583 0.26716 0.27278 0.27646 0.27820 0.28281 0.28702 0.29170 0.29317 0.29893 0.30186 0.30669 0.31570 0.31930 0.31955 0.32961 0.33391 0.33611 0.34503 0.35740 0.35994 0.37116 0.37860 0.39178 0.40392 0.42242 0.42805 0.42912 0.43755 0.44540 0.45530 0.46390 0.47529 0.49967 0.50268 0.52743 0.52872 0.53378 0.54487 0.54964 0.55432 0.56189 0.57568 0.58197 0.59187 0.60827 0.61390 0.61544 0.62441 0.62601 0.63512 0.63779 0.64502 0.65003 0.66810 0.67217 0.67823 0.68761 0.69903 0.71596 0.71764 0.72463 0.73375 0.73870 0.74619 0.75452 0.77043 0.77805 0.78952 0.80619 0.81082 0.81721 0.83208 0.84146 0.84463 0.84899 0.86548 0.87598 0.87882 0.88814 0.89632 0.90264 0.91267 0.91790 0.93288 0.94818 0.95870 0.97028 0.97557 0.97996 0.98805 1.00212 1.02075 1.02385 1.03144 1.04648 1.05756 1.06661 1.07294 1.09370 1.10022 1.10487 1.11735 1.14063 1.17825 1.18526 1.19197 1.19669 1.20486 1.22493 1.27039 1.28161 1.29319 1.30368 1.32012 1.32954 1.36829 1.39491 1.41018 1.41183 1.44013 1.44851 1.45852 1.47788 1.51453 1.51820 1.52090 1.53754 1.54103 1.54966 1.56410 1.57467 1.58265 1.59034 1.60634 1.61214 1.61856 1.63574 1.65033 1.65899 1.66790 1.67769 1.69904 1.71139 1.73431 1.74409 1.75219 1.76931 1.78544 1.79108 1.80363 1.82087 1.83356 1.83916 1.85138 1.87322 1.87632 1.90064 1.90856 1.91941 1.93901 1.95262 1.96589 1.98608 1.99437 2.02394 2.02686 2.03719 2.04660 2.07349 2.09342 2.09645 2.13045 2.13661 2.16850 2.18847 2.18984 2.21558 2.22937 2.27125 2.30791 2.31147 2.33261 2.34920 2.36834 2.40356 2.41877 2.42749 2.43545 2.44001 2.45691 2.47534 2.48896 2.49567 2.50498 2.53833 2.54903 2.55034 2.59008 2.60466 2.61432 2.61754 2.63764 2.66394 2.67729 2.68956 2.70726 2.71099 2.71632 2.72573 2.73469 2.75000 2.76121 2.77762 2.78560 2.79447 2.81279 2.82429 2.84333 2.86614 2.87227 2.89035 2.89500 2.90911 2.91628 2.93433 2.95083 2.95645 2.98153 2.98909 2.99966 3.01804 3.04249 3.05932 3.11356 3.16064 3.22324 3.24025 3.26571 3.28491 3.34070 3.34743 3.38760 3.43741 3.48839 3.50730 3.54823 3.58061 3.62880 3.64364 3.67868 3.71842 3.75336 3.75584 3.79491 3.81595 3.85972 3.87619 3.91774 3.92222 3.97800 3.99299 4.02223 4.04012 4.07552 4.12962 4.17547 4.26211 4.28788 4.42110 4.46565 4.55650 4.61523 4.72760 4.94325 5.05571 5.21245 5.23602 5.30740 5.53440 5.81715 23.68631 23.81226 23.86352 23.90527 23.90978 23.96240 23.96977 24.00424 24.04991 24.13502 35.47983 35.54155 35.58638 35.61175 35.65562 50.01685 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 O 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 -0.466110 0.033823 -0.356383 -0.077603 0.025910 -0.169526 -0.347274 0.189654 0.428326 -0.695806 -0.144150 0.432413 0.396341 -0.840537 -0.351853 -0.220549 0.222016 0.207012 0.185889 0.171960 0.179432 0.353553 0.178972 0.166702 0.159257 0.168793 0.169740 -0.00000 2.9825 6.5237 0.6717 7.2045 -97.8645 -90.0602 -95.1599 -3.0815 -0.6217 1.8008 -3.5030 4.3014 -0.7984 -3.0815 -0.6217 1.8008 61.6406 32.1179 2.8885 20.7481 86.1805 18.2738 16.6516 0.2646 -1.9741 0.8657 -6119.5918 -999.2611 -154.1066 -317.7657 -48.8431 -26.2026 14.2035 4.8459 -0.3392 -984.8441 -1043.6529 -193.4961 -5.6724 -16.3007 11.1980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Pymetrozine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.858463 RMSD=9.183e-09 PG=C01 [X(C10H11N5O1)] 0 1.2281966538 -2.335413215 0.0655595103 0 1.3081121281 -0.0200518661 0.1808567167 0 3.2451313716 -1.277703904 0.1217589373 0 4.0387788997 -0.200351141 -0.2647610867 0 -0.0224570545 0.3028387318 0.1880274844 0 -4.6662169611 -0.7495418593 -0.3140867038 0 2.1710878906 1.1122224085 0.5480648008 0 3.5300113256 0.957406157 -0.0773696726 0 1.861113485 -1.281906029 0.1181589933 0 4.2976794315 2.1854657873 -0.4356091431 0 -0.9577925207 -0.54769354 -0.0397903522 0 -2.3531827001 -0.0971924621 -0.0382414525 0 -2.7490234178 1.2279746664 0.1954801295 0 -3.3609982234 -1.0392295411 -0.2864419625 0 -4.1000644652 1.5382836041 0.1687448487 0 -5.021357919 0.5213885973 -0.0891474287 0 2.2770521383 1.1738274944 1.6406467991 0 1.6841902264 2.0222627153 0.2030550041 0 3.7808679972 2.7375483909 -1.2279252298 0 5.3042233077 1.9335719871 -0.7715534866 0 4.363806402 2.8535218443 0.4306406026 0 3.6601866594 -2.1742061667 -0.0959159053 0 -0.7780902298 -1.5976180337 -0.2408312414 0 -2.0054924852 1.9910016237 0.3920956364 0 -3.0933492806 -2.0763453403 -0.4710581211 0 -4.444905954 2.5506012735 0.343952849 0 -6.0849801293 0.7380430671 -0.1153842993 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2282,-2.3354,.0656;1.3081,-.0201,.1809;3.2451,-1.2777,.1218;4.0388,-.2004,-.2648;-.0225,.3028,.188;-4.6662,-.7495,-.3141;2.1711,1.1122,.5481;3.53,.9574,-.0774;1.8611,-1.2819,.1182;4.2977,2.1855,-.4356;-.9578,-.5477,-.0398;-2.3532,-.0972,-.0382;-2.749,1.228,.1955;-3.361,-1.0392,-.2864;-4.1001,1.5383,.1687;-5.0214,.5214,-.0891;2.2771,1.1738,1.6406;1.6842,2.0223,.2031;3.7809,2.7375,-1.2279;5.3042,1.9336,-.7716;4.3638,2.8535,.4306;3.6602,-2.1742,-.0959;-.7781,-1.5976,-.2408;-2.0055,1.991,.3921;-3.0933,-2.0763,-.4711;-4.4449,2.5506,.344;-6.085,.738,-.1154; oldchk=opt-b3lyp-pople.chk #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 Pymetrozine CONF2 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 16 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 15.9949146 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 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 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 819 A 723 A 723 1049 819 57 57 1013.7613557599 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211045421 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.319607 0.000000 2.278142 2.310243 0.000000 3.544993 2.772657 1.392826 0.000000 2.922243 1.369206 3.630377 4.117263 0.000000 6.115818 6.039018 7.940929 8.722442 4.787915 0.000000 3.606667 1.470243 2.654629 2.423181 2.365664 7.138502 0.000000 4.020129 2.441094 2.261974 1.278422 3.622006 8.375432 1.503931 0.000000 1.230133 1.379136 1.384029 2.461425 2.462547 6.563253 2.452092 2.799638 0.000000 5.487371 3.765880 3.662248 2.405897 4.753608 9.432946 2.577180 1.491905 4.273895 0.000000 2.825878 2.336967 4.268909 5.013680 1.284585 3.724029 3.590374 4.733616 2.917233 5.936903 0.000000 4.224534 3.668656 5.723664 6.396806 2.375606 2.419045 4.719689 5.977096 4.380445 7.042897 1.466311 0.000000 5.341619 4.244777 6.497211 6.951705 2.879253 2.801046 4.934087 6.290781 5.249652 7.139404 2.533152 1.402635 0.000000 4.781705 4.801842 6.623024 7.447207 3.629342 1.337266 5.994091 7.177484 5.243381 8.311213 2.465328 1.401688 2.397285 0.000000 6.588364 5.628226 7.866632 8.333760 4.260702 2.405785 6.297044 7.656112 6.594822 8.444299 3.777388 2.401920 1.386477 2.719740 0.000000 6.873295 6.358321 8.462627 9.090535 5.011347 1.338651 7.244750 8.562486 7.117813 9.472784 4.202135 2.739415 2.396619 2.287192 1.396197 0.000000 3.986950 2.120184 3.042072 2.936431 2.855953 7.465207 1.099436 2.137364 2.919178 3.068743 4.031343 5.086574 5.229998 6.356013 6.554917 7.528921 0.000000 4.383626 2.076771 3.651428 3.271537 2.422662 6.948238 1.088244 2.149329 3.309991 2.695339 3.693741 4.566256 4.503813 5.921678 5.804568 6.877673 1.771439 0.000000 5.824446 3.962770 4.269767 3.102492 4.732654 9.184125 2.896069 2.134388 4.653323 1.095287 5.887222 6.861318 6.851597 8.133677 8.093085 9.148080 3.596580 2.637308 0.000000 5.961458 4.548916 3.917928 2.532156 5.652752 10.335282 3.497506 2.140705 4.794360 1.090614 6.775323 7.955980 8.141732 9.173819 9.459442 10.444021 3.944577 3.749982 1.781927 0.000000 6.073745 4.202033 4.291138 3.148868 5.079779 9.750795 2.802486 2.132731 4.843850 1.095929 6.333166 7.351497 7.300004 8.679881 8.569455 9.684541 2.939393 2.814805 1.761848 1.782123 0.000000 2.442670 3.201443 1.011617 2.016915 4.447273 8.450223 3.665070 3.134372 2.019577 4.419109 4.896369 6.362226 7.262074 7.114879 8.606633 9.090407 4.017218 4.648042 5.041958 4.475845 5.103958 0.000000 2.159492 2.649297 4.052176 5.015492 2.089650 3.980217 4.082064 5.011448 2.682153 6.333490 1.083998 2.184774 3.472595 2.642970 4.586627 4.745368 4.533736 4.400386 6.368055 7.053049 6.833932 4.477919 0.000000 5.411214 3.881872 6.190846 6.462716 2.612272 3.884421 4.270878 5.650710 5.073225 6.360258 2.780139 2.160239 1.083377 3.388231 2.154547 3.389218 4.535068 3.694655 6.055061 7.401981 6.427550 7.048903 3.845166 0.000000 4.362434 4.901653 6.416042 7.377612 3.940214 2.063725 6.238580 7.295721 5.052228 8.531799 2.661460 2.156901 3.388416 1.086889 3.806359 3.257498 6.623000 6.330711 8.426226 9.310691 8.984755 6.764655 2.375418 4.297881 0.000000 7.492312 6.303338 8.593135 8.939305 4.963346 3.372379 6.773623 8.143408 7.382749 8.784864 4.680454 3.395908 2.155784 3.802517 1.083698 2.153503 6.982954 6.153439 8.376700 9.832121 8.814346 9.392008 5.567336 2.503239 4.888720 0.000000 7.934824 7.437760 9.548322 10.168254 6.085692 2.065256 8.291130 9.617569 8.202142 10.487955 5.286481 3.824903 3.386041 3.256998 2.158936 1.085781 8.555533 7.881030 10.127721 11.470562 10.674762 10.171030 5.799494 4.297634 4.122759 2.487208 0.000000 C10H11N5O 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 0 206.1398999999999 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/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1785,-2.398,.1017;1.2923,-.0824,.1765;3.2107,-1.369,.1361;4.0192,-.3102,-.2704;-.0334,.2599,.1803;-4.693,-.7332,-.2957;2.1723,1.0434,.5225;3.5277,.8579,-.1024;1.8267,-1.3531,.1349;4.3124,2.0682,-.4832;-.9815,-.5807,-.0311;-2.3702,-.11,-.0351;-2.7462,1.2247,.1762;-3.3921,-1.0414,-.2652;-4.0927,1.5541,.1463;-5.0292,.5465,-.0923;2.2813,1.1224,1.6137;1.6981,1.9543,.1625;3.8022,2.6139,-1.2842;5.3146,1.7959,-.8164;4.3899,2.7502,.3711;3.6122,-2.2751,-.0666;-.8175,-1.6365,-.2141;-1.9913,1.9801,.3582;-3.1399,-2.0854,-.4321;-4.4224,2.5743,.3044;-6.0896,.7781,-.1206; 1.4270821 0.2319860 0.2022920 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= 723 RedAO= T EigKep= 2.15D-06 NBF= 723 NBsUse= 722 1.00D-06 EigRej= 5.91D-07 NBFU= 722 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= 808 808 808 808 808 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.861722138316 -736.908888943377 -0.047166805060 -736.908917099115 -0.000028155738 -736.909104190169 -0.000187091054 -736.909128672342 -0.000024482172 -736.909132553057 -0.000003880715 -736.909132706485 -0.000000153429 -736.909132730396 -0.000000023911 -736.909132733614 -0.000000003218 -736.909132733711 -0.000000000097 -736.909132733689 0.000000000022 -736.909132734 11 7.335753945272e+02 -3.744445310633e+03 1.260217917118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323265266 LenY= 11322593686 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. PT4392.600S 2024-08-21T22:54:17.000 -19.10999 -14.39582 -14.37306 -14.36119 -14.35634 -14.32022 -10.31728 -10.22940 -10.22232 -10.21828 -10.21270 -10.21153 -10.19706 -10.19386 -10.18468 -10.17113 -1.08628 -1.01700 -1.01201 -0.95136 -0.88009 -0.86314 -0.81170 -0.77728 -0.74322 -0.71753 -0.69654 -0.64536 -0.63301 -0.60335 -0.55359 -0.54678 -0.52215 -0.51803 -0.51140 -0.48658 -0.47567 -0.46963 -0.44589 -0.44187 -0.43308 -0.42380 -0.41519 -0.40936 -0.40831 -0.39899 -0.38494 -0.37393 -0.36220 -0.33463 -0.30742 -0.30232 -0.28637 -0.27471 -0.27143 -0.25536 -0.23279 -0.07094 -0.03602 -0.02010 0.00311 0.01217 0.01359 0.01818 0.02880 0.03016 0.03520 0.04160 0.04618 0.04843 0.05282 0.05533 0.05881 0.06672 0.07082 0.07602 0.07776 0.08491 0.09024 0.09741 0.09941 0.10542 0.11087 0.11771 0.11959 0.12642 0.13062 0.13425 0.13788 0.13980 0.14518 0.14659 0.15059 0.15945 0.16251 0.16413 0.16865 0.17192 0.17838 0.18202 0.18461 0.18807 0.19425 0.19608 0.19880 0.20040 0.20522 0.20682 0.21201 0.21398 0.21828 0.22020 0.22762 0.22813 0.23762 0.23881 0.24222 0.24672 0.24731 0.25278 0.25540 0.25805 0.26408 0.26654 0.26913 0.27390 0.27838 0.28107 0.28298 0.28443 0.28977 0.29608 0.30047 0.30549 0.30950 0.31573 0.32077 0.32300 0.33134 0.33339 0.33914 0.34535 0.34586 0.35525 0.35897 0.36342 0.37009 0.38138 0.38654 0.39696 0.40349 0.40886 0.41617 0.41746 0.41837 0.43079 0.43512 0.44099 0.44380 0.44807 0.45857 0.46082 0.46894 0.47167 0.48275 0.49265 0.50135 0.51643 0.52741 0.52774 0.53060 0.53732 0.53988 0.54432 0.55385 0.55518 0.55861 0.56230 0.56759 0.57399 0.57574 0.58115 0.58524 0.58793 0.59397 0.59785 0.60292 0.61092 0.61738 0.62232 0.62671 0.62912 0.63140 0.63271 0.64008 0.64831 0.65049 0.65497 0.66324 0.66640 0.67402 0.67915 0.67970 0.68836 0.69663 0.70010 0.70860 0.71630 0.72119 0.72153 0.72536 0.72788 0.73074 0.73616 0.74121 0.74471 0.75670 0.76570 0.77818 0.78455 0.78833 0.79301 0.79995 0.80717 0.81080 0.81986 0.82637 0.84240 0.84514 0.84793 0.85055 0.86221 0.86986 0.87625 0.88199 0.88660 0.90170 0.90963 0.92417 0.93086 0.93877 0.94258 0.94786 0.96205 0.97043 0.97653 0.98558 1.00264 1.00411 1.01216 1.02304 1.02572 1.03704 1.04030 1.04599 1.05170 1.06504 1.07415 1.07649 1.08460 1.09677 1.11131 1.11304 1.12070 1.12959 1.13390 1.14529 1.15087 1.15315 1.15784 1.16311 1.16627 1.17029 1.18295 1.19085 1.19585 1.20643 1.21746 1.21889 1.22302 1.23129 1.23751 1.24495 1.25100 1.25375 1.26249 1.26331 1.27729 1.28924 1.29258 1.29462 1.30353 1.31351 1.32859 1.32971 1.34661 1.36009 1.36766 1.37064 1.37564 1.38175 1.38583 1.39094 1.39745 1.40756 1.41111 1.42207 1.43299 1.44485 1.45156 1.45195 1.45528 1.45987 1.47049 1.47433 1.47929 1.49764 1.50792 1.51594 1.52495 1.52891 1.53712 1.54393 1.55196 1.57626 1.58709 1.60756 1.61503 1.61757 1.62991 1.64044 1.64497 1.65791 1.66178 1.66605 1.67689 1.68839 1.69885 1.70952 1.72980 1.73346 1.76544 1.76867 1.79008 1.80690 1.81590 1.82379 1.83678 1.85485 1.86363 1.87362 1.88690 1.90368 1.92082 1.93424 1.93918 1.96132 1.98109 1.99435 2.02150 2.02558 2.04085 2.04214 2.04863 2.05374 2.06814 2.08622 2.09421 2.10294 2.12391 2.12827 2.14781 2.14890 2.16876 2.18070 2.19788 2.22771 2.22837 2.23607 2.25122 2.27107 2.28684 2.31356 2.34108 2.34590 2.36825 2.37791 2.38679 2.41107 2.43445 2.44838 2.47742 2.48922 2.50027 2.51856 2.52567 2.53488 2.54876 2.55301 2.57660 2.58793 2.60479 2.61783 2.63657 2.66374 2.68413 2.68818 2.69573 2.71401 2.73261 2.73889 2.75069 2.76687 2.77104 2.78368 2.79453 2.79965 2.80962 2.82289 2.82810 2.84674 2.85656 2.86880 2.87934 2.88664 2.89240 2.90053 2.90584 2.91584 2.91748 2.92704 2.92970 2.95139 2.95561 2.95984 2.96893 2.98141 2.99608 3.01375 3.01777 3.04074 3.06068 3.08170 3.08681 3.10414 3.12263 3.13922 3.14148 3.14956 3.17491 3.18693 3.20323 3.22099 3.22527 3.23245 3.24939 3.26242 3.27423 3.29064 3.29295 3.30189 3.30891 3.32937 3.34200 3.35023 3.35976 3.36890 3.37568 3.37907 3.40602 3.40833 3.42539 3.43681 3.44757 3.46700 3.47315 3.48183 3.49948 3.51163 3.51828 3.54523 3.55140 3.56248 3.58760 3.59247 3.60781 3.61871 3.62870 3.64075 3.65951 3.67523 3.69126 3.69305 3.71522 3.72129 3.73434 3.73688 3.75356 3.77971 3.78798 3.80530 3.81639 3.83258 3.86095 3.87572 3.88495 3.90258 3.91820 3.93686 3.95966 3.96646 3.97757 3.98444 3.98930 4.00771 4.02506 4.03618 4.05225 4.05839 4.07003 4.08886 4.10518 4.11234 4.12598 4.14868 4.15579 4.17503 4.20587 4.20926 4.21666 4.23064 4.24593 4.25331 4.27187 4.27734 4.28843 4.30359 4.30708 4.31400 4.31688 4.33040 4.34637 4.35285 4.35793 4.38021 4.39309 4.40752 4.42321 4.42549 4.43208 4.43599 4.45599 4.46554 4.47084 4.47419 4.49314 4.50949 4.51593 4.52629 4.56047 4.57453 4.58796 4.60076 4.60923 4.63064 4.63857 4.64972 4.67393 4.71561 4.73278 4.74471 4.75329 4.80304 4.81389 4.84551 4.85311 4.86027 4.90147 4.93527 4.94617 4.97528 4.99317 5.03900 5.08989 5.10126 5.11206 5.14156 5.15745 5.18749 5.20999 5.25488 5.27630 5.31397 5.37757 5.38044 5.39403 5.46931 5.47637 5.60333 5.60426 5.63437 5.64574 5.67797 5.68360 5.71782 5.73556 5.74439 5.76731 5.78204 5.84009 5.85913 5.88514 5.91413 5.96495 6.02014 6.04006 6.04847 6.12568 6.22807 6.27264 6.36051 6.55321 6.76683 6.83699 6.88278 7.06281 7.10461 7.11794 7.13852 7.15093 7.15683 7.19524 7.21169 7.25697 7.30195 7.31516 7.32261 7.33626 7.34867 7.35612 7.38283 7.39358 7.41723 7.46201 7.47275 7.47742 7.52073 7.55097 7.58109 7.59954 7.61137 7.65661 7.67943 7.76725 7.77982 7.84571 7.86054 7.91944 7.94741 7.96800 8.02452 8.03753 8.05290 8.06336 8.08806 8.12845 8.14925 8.21893 8.26595 8.32306 8.35977 8.39907 8.42551 8.51708 8.62947 8.81214 10.17848 10.18135 10.30173 10.38422 10.39442 10.41980 10.48379 10.49381 10.50786 10.55472 10.68506 10.68922 10.76220 10.79004 10.82981 10.85724 10.94085 11.05612 11.10201 11.12904 11.32986 11.45745 11.51336 11.86386 11.94522 14.39216 14.47928 14.67082 14.86401 15.08548 24.27323 24.37985 24.46310 24.87895 25.08121 25.10323 25.16675 25.18233 25.40499 25.67052 36.05024 36.09414 36.29036 36.29825 36.31635 50.44824 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 O 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 -0.864921 -0.720105 -0.577529 -0.755297 -0.380118 -1.047268 0.200563 0.596133 1.443885 -0.497580 0.046779 0.565236 0.413412 -0.282183 -0.226010 0.093782 0.174264 0.179444 0.186673 0.159148 0.175806 0.257153 0.205977 0.167755 0.166452 0.154321 0.164228 -0.00000 2.9735 6.4227 0.6613 7.1085 -97.1366 -89.9484 -94.7961 -2.8872 -0.5724 1.7353 -3.1762 4.0120 -0.8358 -2.8872 -0.5724 1.7353 61.6683 31.2137 2.8587 20.4109 83.5723 17.8972 16.6676 0.0760 -1.9151 0.7214 -6089.1526 -998.7845 -153.5172 -309.9894 -46.4341 -25.2637 13.7823 4.9115 -0.3830 -984.9641 -1040.1369 -192.9893 -5.5781 -15.7459 10.7280 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Pymetrozine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.9091327 RMSD=4.729e-09 Dipole=1.1324674,2.5387391,0.3063178 Quadrupole=-2.2962295,2.8734113,-0.5771817,-2.2175922,-0.485838,1.3410593 PG=C01 [X(C10H11N5O1)] 0 1.2281966538 -2.335413215 0.0655595103 0 1.3081121281 -0.0200518661 0.1808567167 0 3.2451313716 -1.277703904 0.1217589373 0 4.0387788997 -0.200351141 -0.2647610867 0 -0.0224570545 0.3028387318 0.1880274844 0 -4.6662169611 -0.7495418593 -0.3140867038 0 2.1710878906 1.1122224085 0.5480648008 0 3.5300113256 0.957406157 -0.0773696726 0 1.861113485 -1.281906029 0.1181589933 0 4.2976794315 2.1854657873 -0.4356091431 0 -0.9577925207 -0.54769354 -0.0397903522 0 -2.3531827001 -0.0971924621 -0.0382414525 0 -2.7490234178 1.2279746664 0.1954801295 0 -3.3609982234 -1.0392295411 -0.2864419625 0 -4.1000644652 1.5382836041 0.1687448487 0 -5.021357919 0.5213885973 -0.0891474287 0 2.2770521383 1.1738274944 1.6406467991 0 1.6841902264 2.0222627153 0.2030550041 0 3.7808679972 2.7375483909 -1.2279252298 0 5.3042233077 1.9335719871 -0.7715534866 0 4.363806402 2.8535218443 0.4306406026 0 3.6601866594 -2.1742061667 -0.0959159053 0 -0.7780902298 -1.5976180337 -0.2408312414 0 -2.0054924852 1.9910016237 0.3920956364 0 -3.0933492806 -2.0763453403 -0.4710581211 0 -4.444905954 2.5506012735 0.343952849 0 -6.0849801293 0.7380430671 -0.1153842993