Gaussian 16 GINC-CABRERA ALCAMI Optimization pyraclonil CONF29 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H15ClN6)] C1[X(C15H15ClN6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 299.6536999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9033,2.5618,-.6029;2.4784,-.656,.7562;1.2271,-.9226,1.0933;-.843,.2158,.8898;-1.5308,-.4038,-1.3068;-1.318,.6703,2.0672;-5.3983,.336,-.2784;4.9763,-.1026,-.3752;3.9524,1.0277,-.3271;4.8889,-.958,.8822;3.5323,-1.6296,.9915;2.6283,.5246,.1251;1.3614,1.0636,.0669;.5371,.121,.6853;-1.8129,.0336,-.0369;-2.9931,.4071,.5951;-2.6038,.7919,1.8997;-1.0546,-1.7784,-1.4341;-2.4558,-.0069,-2.3534;-4.3075,.3638,.0957;-2.1044,-2.7689,-1.1925;-2.9877,-3.5557,-.9798;4.8021,-.725,-1.2572;5.9762,.3195,-.4784;3.8476,1.507,-1.3019;4.2875,1.8063,.3647;5.6533,-1.7358,.8752;5.0702,-.3402,1.766;3.4356,-2.4288,.2537;3.3768,-2.0619,1.9787;-3.2417,1.1426,2.6964;-.652,-1.9005,-2.4413;-.2252,-1.9601,-.7504;-1.9665,-.1501,-3.3167;-2.6941,1.051,-2.2598;-3.3867,-.5808,-2.3617;-3.7704,-4.2561,-.792; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484915/Gau-3261961.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484915/" 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 pyraclonil CONF29 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 18 18 18 19 19 19 21 22 13 3 11 12 14 6 14 15 15 18 19 17 20 9 10 23 24 12 25 26 11 27 28 29 30 13 14 16 17 20 31 21 32 33 34 35 36 22 37 1.7039 1.3231 1.454 1.347 1.3159 1.3485 1.3985 1.3537 1.3725 1.4603 1.452 1.3023 1.1535 1.5259 1.5233 1.0935 1.0902 1.4869 1.0912 1.0941 1.5177 1.0905 1.0935 1.092 1.0889 1.378 1.3965 1.3899 1.4149 1.4068 1.0792 1.4635 1.0915 1.0901 1.0898 1.0884 1.0936 1.2019 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 11 2 6 6 14 15 15 18 4 9 9 9 10 10 23 8 8 8 12 12 25 8 8 8 11 11 27 2 2 2 10 10 29 2 2 9 1 1 12 3 3 4 4 4 5 15 15 17 6 6 16 5 5 5 21 21 32 5 5 5 34 34 35 2 2 2 3 4 4 4 5 5 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 14 14 15 15 18 19 19 17 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 13 13 12 14 14 4 13 13 5 16 16 17 20 20 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 120.6218 113.6566 125.5925 104.8971 119.8754 112.9997 126.717 116.5919 116.6744 113.7169 105.4848 110.5769 109.8917 109.3706 109.6941 110.3713 106.8637 110.8843 111.1949 109.9697 109.5605 108.7398 106.362 111.0514 110.7966 109.9031 108.1435 109.8752 106.9707 109.8756 108.45 108.0038 110.7522 111.6326 108.0225 122.5598 105.0837 132.3388 127.4241 127.5057 105.0683 121.7316 111.2895 126.9758 121.9446 105.1263 132.9098 104.9937 128.5907 126.3556 111.394 121.2702 127.3349 112.8782 107.8173 110.5085 109.9504 109.2357 106.2296 108.3707 110.0701 113.8457 107.5764 107.8494 108.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 7 18 21 7 18 21 20 21 22 20 21 22 16 22 37 16 22 37 19 7 7 19 7 7 -1 -1 -1 -2 -2 -2 181.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2821 180.1364 179.8634 180.3833 179.9644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 12 3 3 3 12 12 12 3 3 11 11 2 2 14 15 6 6 15 15 6 6 14 14 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 4 4 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 25 25 26 26 8 8 8 27 27 27 28 28 28 2 2 9 9 1 1 12 12 4 4 5 5 15 15 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 11 11 11 11 11 11 12 12 12 12 14 14 6 6 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 10 29 30 10 29 30 9 13 9 13 4 13 17 17 3 13 3 13 5 16 5 16 4 16 4 16 21 32 33 21 32 33 34 35 36 34 35 36 16 31 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 2 13 2 13 2 13 2 29 30 2 29 30 2 29 30 1 14 1 14 3 4 3 4 17 20 17 20 6 31 6 31 -176.8223 -0.7276 -164.4683 74.3472 -42.4847 19.9315 -101.253 141.9151 179.2663 0.6222 -4.8668 176.4891 -178.8672 0.5358 172.7439 -0.4106 83.7149 -95.5889 -104.152 76.5442 178.9465 0.3513 6.3544 -172.2407 68.0114 -113.8404 -152.9756 25.1726 71.712 -166.6454 -50.9458 -68.4852 53.1574 168.857 162.8874 45.4941 -77.1189 -56.9498 -174.3432 63.0438 0.298 179.9769 -45.0996 -167.2604 75.1988 76.1414 -46.0194 -163.5601 -166.8435 70.9957 -46.545 62.7124 -177.082 -59.0758 -58.6456 61.56 179.5662 -176.1352 -55.9296 62.0766 17.3559 -164.4154 140.4648 -41.3065 -103.6713 74.5574 -47.7425 72.0494 -167.5397 -169.5101 -49.7181 70.6927 74.062 -166.1461 -45.7352 179.2751 -0.2515 0.8212 -178.7054 -179.7044 -0.3399 -0.1783 179.1861 -0.1504 -177.4409 -178.5227 4.1868 -0.0944 -179.7492 177.276 -2.3788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 929 604 1917.0230096735 37 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.93D-07 NBFU= 580 Berny optimization. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00628 0.00677 0.00781 0.00830 0.00916 0.01227 0.01513 0.01772 0.01888 0.02020 0.02100 0.02123 0.02250 0.02345 0.02817 0.02948 0.03166 0.03299 0.03376 0.03732 0.03944 0.04416 0.04543 0.04679 0.04994 0.05355 0.05858 0.06037 0.07217 0.07310 0.07440 0.07754 0.07975 0.08032 0.08050 0.08127 0.08156 0.09061 0.09164 0.09273 0.09355 0.10355 0.11365 0.12150 0.15471 0.15976 0.16001 0.16134 0.16234 0.16446 0.18445 0.19319 0.22060 0.22678 0.22773 0.23752 0.23943 0.24664 0.24806 0.24836 0.25207 0.25311 0.25937 0.28730 0.29094 0.29611 0.29727 0.32287 0.33408 0.34232 0.34321 0.34398 0.34417 0.34562 0.34622 0.34678 0.34718 0.34754 0.34793 0.34928 0.34952 0.35109 0.35278 0.36101 0.36557 0.36914 0.37300 0.37722 0.39579 0.41127 0.42273 0.44582 0.45791 0.46232 0.47180 0.48452 0.50567 0.52601 0.56472 0.57919 0.61476 0.63216 1.04414 1.31905 -4.50435592e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.27318 2.54317 2.77464 2.56590 2.51467 2.60357 2.65709 2.58700 2.59866 2.79195 2.77059 2.48057 2.18923 2.90361 2.89759 2.07082 2.06398 2.82363 2.06567 2.07219 2.88610 2.06452 2.07037 2.06712 2.06040 2.62189 2.65485 2.65518 2.68842 2.65774 2.04135 2.77302 2.06466 2.05924 2.06257 2.05943 2.06978 2.27385 2.01544 2.10845 1.97966 2.19266 1.82694 2.08903 1.96589 2.22210 2.06322 2.04530 1.99113 1.83452 1.93017 1.91344 1.90980 1.90907 1.92811 1.87234 1.93742 1.94407 1.91879 1.90772 1.89252 1.86110 1.93657 1.93572 1.91429 1.88883 1.91194 1.87524 1.91470 1.88420 1.87680 1.93589 1.95560 1.89433 2.13644 1.83502 2.31121 2.21074 2.23004 1.84196 2.11603 1.94101 2.22614 2.13997 1.83455 2.30803 1.83667 2.25770 2.18703 1.95307 2.11037 2.21970 1.97532 1.87383 1.92095 1.91851 1.90902 1.86264 1.88557 1.91299 1.96890 1.88903 1.89580 1.90976 3.18353 3.11137 3.14626 3.13703 3.14659 3.14335 -3.08968 -0.01867 -2.86791 1.30379 -0.73698 0.35337 -1.75811 2.48430 3.12800 0.01667 -0.08818 3.08368 -3.13002 0.01304 3.01925 -0.01189 1.25728 -1.88604 -2.01258 1.12729 3.11814 0.01061 0.09723 -3.01029 0.98731 -2.19871 -2.80413 0.29303 1.31178 -2.85115 -0.83020 -1.19932 0.92093 2.94189 2.86050 0.80574 -1.32687 -0.90476 -2.95952 1.19105 0.00823 3.14003 -0.78897 -2.91918 1.30495 1.31746 -0.81275 -2.87180 -2.91678 1.23620 -0.82285 1.09843 -3.08483 -1.01628 -1.01061 1.08932 -3.12532 -3.06776 -0.96783 1.10072 0.30352 -2.87765 2.45476 -0.72641 -1.80597 1.29604 -0.83787 1.24211 -2.92108 -2.96542 -0.88544 1.23456 1.27823 -2.92498 -0.80498 3.10386 -0.00757 -0.00312 -3.11455 -3.11446 0.02871 -0.00347 3.13970 -0.00507 -3.08421 -3.10790 0.09614 -0.00208 -3.13312 3.08035 -0.05069 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 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0.00008 0.00009 0.00009 0.00005 0.00008 -0.00007 -0.00003 0.00012 0.00012 -0.00006 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00009 -0.00002 -0.00004 0.00004 0.00012 0.00002 0.00003 -0.00007 -0.00012 -0.00015 -0.00015 -0.00003 -0.00005 -0.00005 0.00009 0.00010 0.00010 0.00001 0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00000 0.00004 -0.00000 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 0.00006 0.00000 0.00009 0.00004 -0.00014 -0.00014 -0.00008 -0.00008 0.00004 -0.00003 0.00012 0.00005 -0.00005 0.00004 0.00002 0.00010 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00003 -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 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00013 -0.00007 -0.00006 -0.00006 0.00010 0.00011 0.00012 0.00004 0.00007 -0.00013 -0.00009 0.00006 0.00014 0.00008 -0.00002 -0.00005 -0.00015 0.00007 -0.00003 -0.00005 0.00001 -0.00017 -0.00010 0.00020 0.00011 -0.00001 -0.00009 -0.00023 -0.00023 -0.00023 -0.00002 -0.00002 -0.00002 0.00018 0.00018 0.00018 -0.00003 -0.00003 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00002 0.00009 0.00004 0.00008 0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00006 -0.00005 0.00004 -0.00010 -0.00001 0.00001 -0.00004 0.00008 0.00003 -0.00002 0.00001 0.00002 0.00006 3.27317 2.54317 2.77464 2.56591 2.51467 2.60357 2.65709 2.58699 2.59869 2.79198 2.77058 2.48057 2.18922 2.90361 2.89759 2.07082 2.06398 2.82363 2.06567 2.07219 2.88610 2.06452 2.07037 2.06712 2.06040 2.62189 2.65485 2.65517 2.68842 2.65774 2.04135 2.77301 2.06465 2.05924 2.06257 2.05943 2.06978 2.27385 2.01544 2.10846 1.97966 2.19264 1.82694 2.08904 1.96591 2.22209 2.06317 2.04525 1.99110 1.83451 1.93017 1.91344 1.90980 1.90906 1.92811 1.87234 1.93742 1.94408 1.91878 1.90772 1.89251 1.86110 1.93657 1.93572 1.91430 1.88883 1.91194 1.87524 1.91470 1.88419 1.87681 1.93589 1.95561 1.89432 2.13645 1.83502 2.31121 2.21075 2.23003 1.84196 2.11604 1.94102 2.22613 2.13996 1.83454 2.30804 1.83668 2.25771 2.18702 1.95307 2.11037 2.21969 1.97533 1.87382 1.92094 1.91851 1.90903 1.86265 1.88557 1.91298 1.96891 1.88904 1.89579 1.90976 3.18354 3.11136 3.14626 3.13702 3.14662 3.14334 -3.08966 -0.01880 -2.86798 1.30373 -0.73704 0.35348 -1.75800 2.48442 3.12804 0.01674 -0.08830 3.08359 -3.12996 0.01318 3.01933 -0.01192 1.25723 -1.88618 -2.01251 1.12726 3.11809 0.01062 0.09707 -3.01040 0.98751 -2.19859 -2.80414 0.29293 1.31155 -2.85138 -0.83043 -1.19935 0.92091 2.94187 2.86068 0.80592 -1.32668 -0.90479 -2.95955 1.19103 0.00826 3.14002 -0.78898 -2.91920 1.30494 1.31746 -0.81276 -2.87181 -2.91678 1.23619 -0.82286 1.09842 -3.08485 -1.01630 -1.01063 1.08929 -3.12534 -3.06777 -0.96785 1.10070 0.30359 -2.87762 2.45485 -0.72636 -1.80589 1.29608 -0.83791 1.24206 -2.92113 -2.96545 -0.88548 1.23452 1.27819 -2.92502 -0.80503 3.10383 -0.00755 -0.00311 -3.11449 -3.11451 0.02875 -0.00358 3.13968 -0.00506 -3.08425 -3.10782 0.09618 -0.00210 -3.13311 3.08038 -0.05064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000605 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.536835e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 18 18 18 19 19 19 21 22 13 3 11 12 14 6 14 15 15 18 19 17 20 9 10 23 24 12 25 26 11 27 28 29 30 13 14 16 17 20 31 21 32 33 34 35 36 22 37 1.7321 1.3458 1.4683 1.3578 1.3307 1.3778 1.4061 1.369 1.3752 1.4774 1.4661 1.3127 1.1585 1.5365 1.5333 1.0958 1.0922 1.4942 1.0931 1.0966 1.5273 1.0925 1.0956 1.0939 1.0903 1.3874 1.4049 1.4051 1.4226 1.4064 1.0802 1.4674 1.0926 1.0897 1.0915 1.0898 1.0953 1.2033 1.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 11 2 6 6 14 15 15 18 4 9 9 9 10 10 23 8 8 8 12 12 25 8 8 8 11 11 27 2 2 2 10 10 29 2 2 9 1 1 12 3 3 4 4 4 5 15 15 17 6 6 16 5 5 5 21 21 32 5 5 5 34 34 35 2 2 2 3 4 4 4 5 5 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 14 14 15 15 18 19 19 17 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 13 13 12 14 14 4 13 13 5 16 16 17 20 20 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 120.8053 113.4262 125.63 104.676 119.6926 112.6375 127.3171 118.2136 117.187 114.0835 105.1103 110.5905 109.632 109.4234 109.3814 110.4726 107.2772 111.0057 111.387 109.9384 109.3044 108.4332 106.6334 110.9575 110.9089 109.681 108.2221 109.5462 107.4433 109.7043 107.9565 107.5328 110.9185 112.0478 108.5369 122.4092 105.1391 132.4227 126.6661 127.772 105.5364 121.2396 111.2119 127.5484 122.6112 105.1117 132.2406 105.2337 129.3567 125.3074 111.9026 120.9154 127.1792 113.1773 107.3626 110.0626 109.9226 109.379 106.7212 108.0351 109.606 112.8096 108.2337 108.6211 109.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 7 18 21 7 18 20 21 22 20 21 16 22 37 16 22 19 7 7 19 7 -1 -1 -1 -2 -2 182.4028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2682 180.2674 179.7384 180.2861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 12 3 3 3 12 12 12 3 3 11 11 2 2 14 15 6 6 15 15 6 6 14 14 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 4 4 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 25 25 26 26 8 8 8 27 27 27 28 28 28 2 2 9 9 1 1 12 12 4 4 5 5 15 15 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 11 11 11 11 11 11 12 12 12 12 14 14 6 6 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 14 14 10 29 30 10 29 30 9 13 9 13 4 13 17 17 3 13 3 13 5 16 5 16 4 16 4 16 21 32 33 21 32 33 34 35 36 34 35 36 16 31 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 2 13 2 13 2 13 2 29 30 2 29 30 2 29 30 1 14 1 14 3 4 3 4 17 20 17 20 6 31 6 -177.0259 -1.0695 -164.319 74.7016 -42.2258 20.2469 -100.7326 142.3401 179.2213 0.9552 -5.0522 176.6818 -179.3369 0.747 172.9905 -0.6815 72.0368 -108.0619 -115.3123 64.5891 178.6563 0.6082 5.5711 -172.477 56.5689 -125.9768 -160.665 16.7893 75.1593 -163.3591 -47.5667 -68.7162 52.7653 168.5577 163.8948 46.1657 -76.0238 -51.839 -169.5681 68.2424 0.4715 179.9104 -45.2049 -167.2569 74.7682 75.4851 -46.5669 -164.5418 -167.119 70.829 -47.1459 62.9353 -176.7477 -58.2287 -57.9038 62.4132 -179.0678 -175.7695 -55.4524 63.0665 17.3906 -164.877 140.6477 -41.6199 -103.4746 74.2578 -48.0064 71.1678 -167.3653 -169.9061 -50.7318 70.735 73.2369 -167.5888 -46.122 177.8383 -0.4338 -0.1786 -178.4507 -178.4456 1.6448 -0.199 179.8914 -0.2903 -176.7123 -178.0693 5.5086 -0.119 -179.5147 176.4912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411605364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 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0.4808733 0.1690583 0.1581818 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.13D-07 NBFU= 580 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= 602 602 602 602 602 MxSgAt= 37 MxSgA2= 37. 1 4.30038686e+00 1.32184565e+00 1.29602517e+00 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 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003546396 0.012618789 -0.005541295 0.011695128 -0.004395012 0.000712473 -0.009969579 -0.014173304 0.008893729 0.009675648 -0.004078691 -0.005427518 0.003464306 0.003919303 -0.002121563 0.006844156 0.004086093 0.017362521 -0.009594210 -0.000042818 -0.003261803 0.004341561 0.000356851 -0.002428917 0.000376799 0.003215090 -0.001935997 0.004390934 -0.001861933 0.001948894 0.003444529 -0.006159791 0.002423029 0.005978536 0.006661811 -0.004640614 -0.000475726 -0.003291603 0.001285043 -0.005547183 0.005538533 -0.002387852 -0.002453714 -0.000463445 -0.004375341 -0.010274335 0.001261439 -0.001613541 -0.014230921 0.004092447 0.004994014 0.005158681 -0.007545330 -0.000802622 -0.004651609 0.003578461 -0.007922757 0.008232783 0.000056489 0.003598739 0.000291246 -0.002424442 -0.000479622 -0.002618825 -0.002038756 0.000616656 -0.000877756 -0.001238207 -0.001078714 0.001551739 0.000549517 -0.000199412 -0.000683435 0.000703504 -0.001185929 0.000294432 0.001105577 0.001404233 0.001145393 -0.001141408 0.000036918 -0.000388462 0.001317804 0.001080372 -0.000640938 -0.000718017 -0.001547768 -0.000858779 -0.000207544 0.001220972 -0.000375090 0.000196088 0.000545230 0.000025375 -0.000142175 -0.001287685 0.000319252 0.000842021 0.001182898 0.001179816 -0.000452874 -0.001411113 -0.000283521 0.001248357 0.001116921 -0.001213973 -0.001266220 0.001236249 0.000274139 0.000293395 -0.000008827 0.017362521 0.004628933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1369.53036199081 -1369.53036716125 -0.000005170440 -1369.53036708595 0.000000075296 -1369.53036725515 -0.000000169203 -1369.53036726254 -0.000000007383 -1369.53036726295 -0.000000000417 -1369.53036726300 -0.000000000047 -1369.53036726319 -0.000000000192 -1369.53036726315 0.000000000046 -1369.53036726309 0.000000000058 -1369.53036726 10 1.364561148125e+03 -7.022240528140e+03 2.380641401975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549006167 LenY= 7548640747 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) PT52685.800S 2024-09-17T02:33:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.381416 0.149971 -0.018619 0.494430 0.385417 -0.181654 -0.285056 -0.422351 -0.316000 -0.416103 -0.153870 0.478607 0.029679 -1.555746 -0.923890 2.434880 0.046807 -1.081375 -0.303406 -1.951981 0.745068 -0.391160 0.172924 0.171402 0.193537 0.205654 0.177042 0.176929 0.199743 0.197640 0.168467 0.215419 0.237839 0.176967 0.182576 0.179277 0.199521 -0.00000 -101.56922 -14.41149 -14.40714 -14.35551 -14.35091 -14.35025 -14.31726 -10.27785 -10.25240 -10.23525 -10.23503 -10.23090 -10.22451 -10.21601 -10.21554 -10.21013 -10.19778 -10.18591 -10.18354 -10.17535 -10.17399 -10.17324 -9.48358 -7.24840 -7.23820 -7.23810 -1.08651 -1.06720 -0.96948 -0.92025 -0.90155 -0.88322 -0.84998 -0.81832 -0.80591 -0.78285 -0.78146 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0.22682 0.23136 0.23509 0.23530 0.23809 0.24085 0.24687 0.25058 0.25271 0.25315 0.25625 0.25821 0.26073 0.26354 0.26476 0.26894 0.27356 0.27707 0.27829 0.28374 0.28760 0.28877 0.29269 0.29436 0.30145 0.30386 0.30602 0.30896 0.31592 0.31872 0.32391 0.32777 0.33004 0.33610 0.34028 0.34352 0.34575 0.35398 0.35866 0.36267 0.37000 0.37188 0.37681 0.38027 0.38957 0.39749 0.40503 0.40843 0.41386 0.42305 0.42560 0.43209 0.44016 0.45168 0.45415 0.45668 0.46480 0.46664 0.48511 0.48618 0.49660 0.50462 0.50924 0.52053 0.53506 0.54012 0.54317 0.55063 0.55723 0.56890 0.57115 0.58010 0.58460 0.59545 0.59957 0.60705 0.61207 0.61800 0.61998 0.62563 0.62983 0.63267 0.64349 0.65070 0.66143 0.66819 0.67076 0.67798 0.67951 0.68576 0.69451 0.69806 0.70289 0.70744 0.71256 0.71277 0.71391 0.72188 0.72361 0.73183 0.73889 0.74066 0.74961 0.75456 0.75742 0.76057 0.76621 0.76967 0.77537 0.78834 0.79497 0.80167 0.81007 0.82179 0.82584 0.82995 0.84613 0.85237 0.85616 0.86416 0.86977 0.87465 0.88386 0.89187 0.89450 0.90786 0.91445 0.91818 0.92591 0.93275 0.93839 0.94222 0.94488 0.95564 0.96403 0.96824 0.97646 0.97863 0.98557 0.99393 1.00309 1.01052 1.01500 1.02917 1.04214 1.04400 1.05160 1.06171 1.07090 1.07753 1.09964 1.10185 1.11106 1.12171 1.13661 1.13817 1.15380 1.16393 1.17222 1.17822 1.19162 1.20312 1.21447 1.22870 1.23293 1.24457 1.25231 1.25658 1.25778 1.27726 1.28804 1.29824 1.30465 1.31033 1.32055 1.32981 1.35476 1.36460 1.37945 1.40177 1.40601 1.41800 1.44571 1.45876 1.46227 1.47572 1.48146 1.48430 1.50020 1.50709 1.52724 1.53810 1.54246 1.54581 1.55765 1.57845 1.57917 1.58751 1.59162 1.59653 1.59925 1.60854 1.61446 1.62332 1.63494 1.63872 1.64189 1.65301 1.65307 1.66109 1.66843 1.67783 1.68587 1.69194 1.70178 1.70581 1.72127 1.73385 1.74085 1.74837 1.75254 1.76208 1.76641 1.77310 1.78330 1.78767 1.79101 1.81442 1.81925 1.82312 1.83749 1.84802 1.85779 1.87477 1.89405 1.91166 1.92827 1.93719 1.94289 1.96383 1.97283 1.97804 1.98716 2.00236 2.01601 2.03395 2.04038 2.05155 2.06094 2.06437 2.07308 2.08637 2.09671 2.10020 2.12145 2.13243 2.14455 2.15584 2.17950 2.18015 2.19546 2.20053 2.21421 2.22587 2.25174 2.25971 2.27823 2.29687 2.29782 2.31726 2.33492 2.34632 2.36429 2.37109 2.39581 2.41005 2.42413 2.42925 2.43033 2.46983 2.47587 2.48821 2.49165 2.51723 2.52090 2.53286 2.54119 2.54761 2.56058 2.57006 2.57723 2.59236 2.60530 2.60972 2.62152 2.62494 2.64417 2.65242 2.66363 2.67144 2.68124 2.68701 2.69248 2.70074 2.70321 2.70754 2.72654 2.73841 2.74884 2.75259 2.76025 2.77162 2.77558 2.79095 2.81091 2.81728 2.82063 2.83646 2.84824 2.86063 2.86719 2.87579 2.88064 2.89881 2.90461 2.91046 2.92646 2.93781 2.94990 2.95537 2.96761 2.96981 2.99360 3.01607 3.02028 3.02745 3.04612 3.05995 3.06233 3.08585 3.10223 3.11368 3.12974 3.15524 3.18265 3.20051 3.22592 3.24469 3.28423 3.28863 3.30107 3.33915 3.36150 3.39269 3.41045 3.49463 3.49674 3.51414 3.54442 3.57769 3.62218 3.68808 3.72881 3.73752 3.74480 3.75801 3.77361 3.80128 3.82302 3.83317 3.85726 3.87707 3.90040 3.91891 3.97853 3.98495 4.00046 4.03347 4.04988 4.05794 4.13902 4.14367 4.15017 4.16184 4.21698 4.25617 4.26283 4.31985 4.38707 4.60216 4.63129 4.64454 4.84147 4.97676 4.99863 5.16373 5.42242 5.48005 9.83822 23.57768 23.66145 23.72851 23.83849 23.90703 23.91373 23.94037 23.95195 23.96019 23.97992 23.98107 24.03503 24.07367 24.55040 25.12788 25.95310 26.29009 26.86121 35.49511 35.54788 35.56040 35.62114 35.65616 35.89467 215.84306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.364403 0.177910 -0.037799 0.514579 0.319140 -0.215094 -0.300429 -0.417560 -0.324798 -0.407436 -0.143184 0.429761 0.178526 -1.711986 -0.712867 2.300249 0.061515 -0.917413 -0.320927 -1.912127 0.420711 -0.242223 0.174402 0.172853 0.195700 0.207019 0.178631 0.178547 0.199424 0.197406 0.171524 0.217903 0.255011 0.180418 0.181544 0.187878 0.198786 -0.00000 4.40452260e+00 1.28731372e+00 1.48818283e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1952 3.2720 3.7826 12.2616 -141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203 -4.7656 3.3744 1.3911 -1.4990 -1.9643 0.4203 446.5122 20.4173 33.1343 -3.9583 54.2953 -8.4474 -3.8075 -1.5735 -5.6634 -8.3239 -8286.1553 -1684.6005 -1250.4425 -181.4613 -50.1992 -101.3160 -69.3257 -10.9970 -3.5392 -1329.1812 -1280.8917 -510.1718 -30.0216 33.2167 43.7732 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1369.5303673 3.544E-9 4.98E-6 -3.802266,2.3297008,1.4725651,0.6772559,1.2279172,0.6618707 C01 [X(C15H15Cl1N6)] 4.5432854 -0.9073284 -1.3442458 -0.000004953 -0.000003278 0.000001810 -0.000003934 0.000001909 0.000014778 0.000000356 -0.000002807 -0.000013501 -0.000010481 0.000005228 0.000009377 0.000014665 0.000018128 -0.000007070 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0.000002082 -0.000000130 -0.000000402 0.000003515 -0.000003887 -0.000003858 0.000002375 0.000003300 -0.000000493 0.000001502 0.000003963 -0.000002474 0.000000480 0.000001605 0.000002233 -0.000000332 -0.000003309 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; Gaussian 16 GINC-CABRERA ALCAMI Optimization pyraclonil CONF29 octanol EM64L-G16RevC.01 105 C1[X(C15H15ClN6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; Optimization pyraclonil CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 18 18 18 19 19 19 21 22 13 3 11 12 14 6 14 15 15 18 19 17 20 9 10 23 24 12 25 26 11 27 28 29 30 13 14 16 17 20 31 21 32 33 34 35 36 22 37 1.7321 1.3458 1.4683 1.3578 1.3307 1.3778 1.4061 1.369 1.3752 1.4774 1.4661 1.3127 1.1585 1.5365 1.5333 1.0958 1.0922 1.4942 1.0931 1.0966 1.5273 1.0925 1.0956 1.0939 1.0903 1.3874 1.4049 1.4051 1.4226 1.4064 1.0802 1.4674 1.0926 1.0897 1.0915 1.0898 1.0953 1.2033 1.0665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 11 2 6 6 14 15 15 18 4 9 9 9 10 10 23 8 8 8 12 12 25 8 8 8 11 11 27 2 2 2 10 10 29 2 2 9 1 1 12 3 3 4 4 4 5 15 15 17 6 6 16 5 5 5 21 21 32 5 5 5 34 34 35 2 2 2 3 4 4 4 5 5 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 14 14 15 15 18 19 19 17 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 13 13 12 14 14 4 13 13 5 16 16 17 20 20 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 120.8053 113.4262 125.63 104.676 119.6926 112.6375 127.3171 118.2136 117.187 114.0835 105.1103 110.5905 109.632 109.4234 109.3814 110.4726 107.2772 111.0057 111.387 109.9384 109.3044 108.4332 106.6334 110.9575 110.9089 109.681 108.2221 109.5462 107.4433 109.7043 107.9565 107.5328 110.9185 112.0478 108.5369 122.4092 105.1391 132.4227 126.6661 127.772 105.5364 121.2396 111.2119 127.5484 122.6112 105.1117 132.2406 105.2337 129.3567 125.3074 111.9026 120.9154 127.1792 113.1773 107.3626 110.0626 109.9226 109.379 106.7212 108.0351 109.606 112.8096 108.2337 108.6211 109.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 7 18 21 7 18 21 20 21 22 20 21 22 16 22 37 16 22 37 19 7 7 19 7 7 -1 -1 -1 -2 -2 -2 182.4028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2682 180.2674 179.7384 180.2861 180.1007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 12 3 3 3 12 12 12 3 3 11 11 2 2 14 15 6 6 15 15 6 6 14 14 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 4 4 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 25 25 26 26 8 8 8 27 27 27 28 28 28 2 2 9 9 1 1 12 12 4 4 5 5 15 15 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 11 11 11 11 11 11 12 12 12 12 14 14 6 6 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 10 29 30 10 29 30 9 13 9 13 4 13 17 17 3 13 3 13 5 16 5 16 4 16 4 16 21 32 33 21 32 33 34 35 36 34 35 36 16 31 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 2 13 2 13 2 13 2 29 30 2 29 30 2 29 30 1 14 1 14 3 4 3 4 17 20 17 20 6 31 6 31 -177.0259 -1.0695 -164.319 74.7016 -42.2258 20.2469 -100.7326 142.3401 179.2213 0.9552 -5.0522 176.6818 -179.3369 0.747 172.9905 -0.6815 72.0368 -108.0619 -115.3123 64.5891 178.6563 0.6082 5.5711 -172.477 56.5689 -125.9768 -160.665 16.7893 75.1593 -163.3591 -47.5667 -68.7162 52.7653 168.5577 163.8948 46.1657 -76.0238 -51.839 -169.5681 68.2424 0.4715 179.9104 -45.2049 -167.2569 74.7682 75.4851 -46.5669 -164.5418 -167.119 70.829 -47.1459 62.9353 -176.7477 -58.2287 -57.9038 62.4132 -179.0678 -175.7695 -55.4524 63.0665 17.3906 -164.877 140.6477 -41.6199 -103.4746 74.2578 -48.0064 71.1678 -167.3653 -169.9061 -50.7318 70.735 73.2369 -167.5888 -46.122 177.8383 -0.4338 -0.1786 -178.4507 -178.4456 1.6448 -0.199 179.8914 -0.2903 -176.7123 -178.0693 5.5086 -0.119 -179.5147 176.4912 -2.9046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00233 0.00283 0.00392 0.00436 0.00549 0.00564 0.00629 0.00815 0.00832 0.01093 0.01355 0.01461 0.01973 0.02102 0.02243 0.02644 0.02787 0.03615 0.03895 0.03912 0.03950 0.04090 0.04222 0.04331 0.04440 0.04786 0.05072 0.05402 0.05735 0.06078 0.06168 0.06199 0.06395 0.06681 0.06915 0.07407 0.07770 0.08013 0.08207 0.08642 0.09139 0.09898 0.10279 0.10373 0.10589 0.10953 0.12775 0.13475 0.13821 0.14779 0.16472 0.16778 0.17107 0.17630 0.17850 0.18338 0.18742 0.19580 0.20167 0.20962 0.21436 0.21539 0.22933 0.24573 0.25392 0.25611 0.25802 0.26274 0.26375 0.28222 0.29959 0.30152 0.30219 0.32081 0.32490 0.32636 0.32785 0.33165 0.33229 0.33352 0.33594 0.33639 0.33746 0.33857 0.34144 0.34249 0.34621 0.35180 0.35637 0.36439 0.36924 0.37292 0.38348 0.40255 0.40354 0.42156 0.42490 0.44063 0.46741 0.50519 0.52992 0.54687 0.56451 1.08034 1.19398 Angle between quadratic step and forces= 66.12 degrees. 1 2 0.00030045 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.27318 2.54317 2.77464 2.56590 2.51467 2.60357 2.65709 2.58700 2.59866 2.79195 2.77059 2.48057 2.18923 2.90361 2.89759 2.07082 2.06398 2.82363 2.06567 2.07219 2.88610 2.06452 2.07037 2.06712 2.06040 2.62189 2.65485 2.65518 2.68842 2.65774 2.04135 2.77302 2.06466 2.05924 2.06257 2.05943 2.06978 2.27385 2.01544 2.10845 1.97966 2.19266 1.82694 2.08903 1.96589 2.22210 2.06322 2.04530 1.99113 1.83452 1.93017 1.91344 1.90980 1.90907 1.92811 1.87234 1.93742 1.94407 1.91879 1.90772 1.89252 1.86110 1.93657 1.93572 1.91429 1.88883 1.91194 1.87524 1.91470 1.88420 1.87680 1.93589 1.95560 1.89433 2.13644 1.83502 2.31121 2.21074 2.23004 1.84196 2.11603 1.94101 2.22614 2.13997 1.83455 2.30803 1.83667 2.25770 2.18703 1.95307 2.11037 2.21970 1.97532 1.87383 1.92095 1.91851 1.90902 1.86264 1.88557 1.91299 1.96890 1.88903 1.89580 1.90976 3.18353 3.11137 3.14626 3.13703 3.14659 3.14335 -3.08968 -0.01867 -2.86791 1.30379 -0.73698 0.35337 -1.75811 2.48430 3.12800 0.01667 -0.08818 3.08368 -3.13002 0.01304 3.01925 -0.01189 1.25728 -1.88604 -2.01258 1.12729 3.11814 0.01061 0.09723 -3.01029 0.98731 -2.19871 -2.80413 0.29303 1.31178 -2.85115 -0.83020 -1.19932 0.92093 2.94189 2.86050 0.80574 -1.32687 -0.90476 -2.95952 1.19105 0.00823 3.14003 -0.78897 -2.91918 1.30495 1.31746 -0.81275 -2.87180 -2.91678 1.23620 -0.82285 1.09843 -3.08483 -1.01628 -1.01061 1.08932 -3.12532 -3.06776 -0.96783 1.10072 0.30352 -2.87765 2.45476 -0.72641 -1.80597 1.29604 -0.83787 1.24211 -2.92108 -2.96542 -0.88544 1.23456 1.27823 -2.92498 -0.80498 3.10386 -0.00757 -0.00312 -3.11455 -3.11446 0.02871 -0.00347 3.13970 -0.00507 -3.08421 -3.10790 0.09614 -0.00208 -3.13312 3.08035 -0.05069 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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2.79201 2.77060 2.48057 2.18922 2.90362 2.89760 2.07082 2.06398 2.82362 2.06566 2.07219 2.88609 2.06452 2.07037 2.06712 2.06040 2.62188 2.65486 2.65516 2.68843 2.65775 2.04135 2.77300 2.06465 2.05924 2.06256 2.05943 2.06978 2.27384 2.01544 2.10847 1.97966 2.19263 1.82694 2.08906 1.96591 2.22206 2.06307 2.04516 1.99107 1.83451 1.93017 1.91345 1.90980 1.90906 1.92811 1.87234 1.93742 1.94409 1.91876 1.90773 1.89251 1.86110 1.93655 1.93572 1.91431 1.88883 1.91194 1.87525 1.91469 1.88418 1.87681 1.93588 1.95562 1.89433 2.13644 1.83502 2.31122 2.21077 2.23002 1.84195 2.11603 1.94102 2.22613 2.13991 1.83454 2.30809 1.83667 2.25776 2.18697 1.95307 2.11037 2.21970 1.97533 1.87379 1.92092 1.91851 1.90908 1.86265 1.88558 1.91296 1.96892 1.88903 1.89579 1.90976 3.18356 3.11133 3.14626 3.13702 3.14659 3.14335 -3.08951 -0.01877 -2.86793 1.30379 -0.73698 0.35366 -1.75781 2.48461 3.12799 0.01674 -0.08847 3.08346 -3.12993 0.01312 3.01936 -0.01190 1.25721 -1.88610 -2.01251 1.12736 3.11801 0.01062 0.09698 -3.01042 0.98787 -2.19832 -2.80413 0.29287 1.31112 -2.85183 -0.83090 -1.19942 0.92081 2.94174 2.86090 0.80615 -1.32646 -0.90493 -2.95967 1.19090 0.00824 3.14000 -0.78897 -2.91921 1.30493 1.31746 -0.81278 -2.87182 -2.91677 1.23618 -0.82286 1.09843 -3.08485 -1.01628 -1.01062 1.08929 -3.12533 -3.06776 -0.96785 1.10071 0.30365 -2.87762 2.45493 -0.72634 -1.80581 1.29610 -0.83800 1.24195 -2.92122 -2.96553 -0.88558 1.23443 1.27810 -2.92513 -0.80512 3.10392 -0.00759 -0.00297 -3.11448 -3.11458 0.02859 -0.00352 3.13965 -0.00506 -3.08432 -3.10774 0.09619 -0.00208 -3.13309 3.08045 -0.05055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002003 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.155980e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 929 604 82 82 1907.5470451353 37 37 37 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 -0.0414038520 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.872461 0.000000 3.936476 1.345789 0.000000 3.332644 3.469068 2.385070 0.000000 3.643049 4.661352 3.883707 2.407137 0.000000 4.180250 4.238317 3.099676 1.377751 3.588258 0.000000 6.672921 8.107484 6.978228 4.736910 4.102976 4.731430 0.000000 4.906310 2.814484 4.148649 6.010097 6.654425 6.868652 10.481669 0.000000 3.441678 2.500215 3.672512 5.050543 5.720436 5.910305 9.426141 1.536526 0.000000 5.560651 2.449591 3.707513 5.899958 6.960315 6.553027 10.551176 1.533339 2.523726 0.000000 5.250028 1.468277 2.447628 4.796030 5.918386 5.459950 9.374103 2.521677 3.016703 1.527258 0.000000 2.791999 1.357817 2.260043 3.597903 4.497884 4.485709 8.095066 2.497902 1.494200 2.829139 2.514418 0.000000 1.732092 2.180062 2.257727 2.521597 3.427255 3.488712 6.829528 3.850850 2.637169 4.176694 3.611434 1.387443 0.000000 2.820436 2.118813 1.330708 1.406070 2.964833 2.407160 6.065943 4.608591 3.703514 4.529815 3.524005 2.223263 1.404888 0.000000 3.671381 4.501178 3.478684 1.368983 1.375151 2.285660 3.636551 6.858111 5.866700 6.931307 5.815993 4.489892 3.308590 2.486962 0.000000 4.635010 5.645541 4.510957 2.202553 2.542249 2.267212 2.564339 8.118758 7.082769 8.087832 6.940380 5.690026 4.462186 3.576896 1.405063 0.000000 4.835406 5.436736 4.257792 2.136391 3.608584 1.312663 3.564078 8.042175 7.025712 7.807069 6.677773 5.608200 4.471590 3.465506 2.246907 1.422650 0.000000 4.348292 4.272926 3.607743 3.045416 1.477436 4.319470 5.184409 6.141476 5.516993 6.400334 5.277772 4.352103 3.678047 3.154052 2.448442 3.671167 4.573427 0.000000 4.428807 6.075076 5.347349 3.689551 1.466131 4.679639 3.588248 7.863885 6.870546 8.310187 7.330802 5.776287 4.657011 4.372396 2.425473 3.020402 4.353858 2.469857 0.000000 5.689835 6.979753 5.848805 3.583555 3.223708 3.607983 1.158488 9.391249 8.341831 9.425058 8.258798 6.986126 5.730706 4.926240 2.541354 1.406415 2.512917 4.362097 3.065048 0.000000 5.750446 5.231493 4.390905 3.828478 2.458190 4.867157 5.038274 7.246632 6.792041 7.319223 6.040235 5.579338 4.979485 4.186956 3.125430 3.977159 4.914323 1.467417 3.056191 4.390262 0.000000 6.913185 6.173787 5.256041 4.704774 3.510039 5.549825 5.196775 8.250475 7.894657 8.204743 6.850007 6.662043 6.099867 5.185981 3.988490 4.548189 5.451612 2.670376 3.882262 4.729824 1.203269 0.000000 5.179624 3.081677 4.310622 6.148444 6.442176 7.153923 10.416453 1.095833 2.166376 2.160370 2.739613 2.871325 4.118020 4.792567 6.834697 8.168151 8.255279 5.735598 7.590615 9.368405 6.774282 7.746977 0.000000 5.575352 3.855257 5.196532 7.004070 7.631970 7.822634 11.461377 1.092213 2.161021 2.171535 3.471513 3.426226 4.733759 5.605898 7.854241 9.103591 9.004522 7.158277 8.787512 10.374202 8.293126 9.306849 1.762021 0.000000 3.219045 3.298597 4.331795 5.368166 5.614350 6.356019 9.412089 2.186495 1.093104 3.474039 3.920113 2.123068 2.885503 4.125823 5.967488 7.225176 7.352001 5.453280 6.593167 8.385486 6.810775 7.960654 2.441732 2.586668 0.000000 3.599801 3.090319 4.191929 5.429124 6.369404 6.092703 9.833022 2.170822 1.096554 2.889043 3.590689 2.114528 3.043708 4.144797 6.349796 7.447576 7.234926 6.350810 7.503736 8.735610 7.644695 8.750817 3.061211 2.418442 1.755997 0.000000 6.618602 3.376424 4.548930 6.836703 7.826508 7.481627 11.446417 2.177235 3.480077 1.092496 2.137654 3.875044 5.221570 5.492942 7.843871 9.008153 8.732435 7.126746 9.173725 10.330502 7.930883 8.735410 2.522477 2.493651 4.326618 3.845181 0.000000 5.618455 2.803593 3.970272 6.037297 7.385258 6.498958 10.764057 2.164020 2.745412 1.095592 2.156958 3.073805 4.327046 4.707472 7.187479 8.237649 7.792911 7.008915 8.750634 9.616113 7.968707 8.868514 3.065928 2.524498 3.793945 2.682593 1.763933 0.000000 5.711159 2.083913 2.829818 5.109759 5.860915 5.921002 9.441304 2.869181 3.554928 2.173023 1.093870 3.077400 4.088967 3.919848 5.946104 7.136386 7.044948 4.972848 7.224522 8.372993 5.595828 6.334525 2.651859 3.825607 4.264328 4.332761 2.425631 3.064124 0.000000 5.889494 2.075854 2.610968 4.954937 6.384906 5.374174 9.511414 3.474302 3.919310 2.184371 1.090318 3.288151 4.205450 3.839901 6.080777 7.055536 6.612036 5.796615 7.838070 8.390949 6.396524 7.088699 3.787927 4.321148 4.892238 4.307903 2.568299 2.438253 1.773042 0.000000 5.722232 6.318742 5.136339 3.170515 4.640716 2.084954 3.736884 8.943809 7.926404 8.622260 7.504122 6.529315 5.423259 4.433892 3.299766 2.246830 1.080235 5.614429 5.252997 2.902969 5.838699 6.248493 9.217156 9.884592 8.297244 8.047301 9.536337 8.520720 7.924057 7.329558 0.000000 4.461151 4.679466 4.292245 3.932417 2.083251 5.263591 5.852349 6.076619 5.489969 6.564345 5.611677 4.556729 4.005109 3.832848 3.316219 4.550921 5.528954 1.092569 2.637863 5.126474 2.107045 3.218902 5.540675 7.021970 5.233727 6.396062 7.251873 7.258040 5.216926 6.285207 6.580878 0.000000 4.094772 3.240298 2.630548 2.730222 2.115386 4.018261 5.877074 5.223397 4.705317 5.361158 4.195012 3.489428 3.037916 2.440265 2.664425 3.979882 4.572229 1.089703 3.394879 4.930791 2.098082 3.206114 4.865833 6.274719 4.801417 5.554604 6.079370 5.976051 3.913306 4.712417 5.622243 1.751072 0.000000 4.554296 6.297485 5.765888 4.431523 2.081273 5.554470 4.579155 7.741325 6.796803 8.356813 7.489630 5.879005 4.888770 4.843881 3.305916 4.076504 5.363719 2.638168 1.091466 4.142490 3.343077 4.214738 7.364277 8.608291 6.370117 7.500392 9.182366 8.879615 7.299127 8.120646 6.296631 2.334891 3.586500 0.000000 4.245425 6.489611 5.769959 3.841286 2.099877 4.642078 3.270456 8.262392 7.116900 8.741299 7.840995 6.055536 4.804890 4.634410 2.619720 2.893754 4.179989 3.394813 1.089801 2.808304 4.067652 4.865316 8.104415 9.139559 6.815333 7.617000 9.672985 9.070624 7.866271 8.328135 4.980912 3.587649 4.185472 1.767293 0.000000 5.464507 6.758490 5.903254 4.215831 2.143415 5.066363 3.089877 8.691930 7.787673 9.035979 7.942062 6.625171 5.543239 5.053426 2.874825 3.146161 4.551604 2.836772 1.095278 2.815587 2.864671 3.375719 8.369445 9.654676 7.565108 8.453345 9.851215 9.508463 7.758541 8.369298 5.349189 3.109774 3.848560 1.776055 1.783560 0.000000 7.954454 7.073675 6.117822 5.584981 4.507712 6.287946 5.560152 9.178087 8.892316 9.048504 7.652098 7.650650 7.115270 6.132791 4.877286 5.239318 6.091240 3.736838 4.753825 5.251407 2.269786 1.066524 8.655120 10.237380 8.990302 9.749233 9.515971 9.718775 7.093205 7.803940 6.774000 4.246093 4.230963 5.103581 5.695859 4.083108 0.000000 C15H15ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-2.1877,1.4411;2.4927,.4569,-.7991;1.2639,.5538,-1.3394;-.836,-.5081,-.9505;-1.7759,.3962,1.0726;-1.198,-1.1668,-2.1052;-5.5151,-.6769,-.2319;4.8685,.4008,.7087;3.8356,-.7089,.9583;4.9232,.7616,-.7806;3.5854,1.3249,-1.2557;2.5633,-.4311,.2256;1.2849,-.9587,.3367;.5253,-.3166,-.6555;-1.9069,-.2319,-.1437;-3.0203,-.7592,-.8194;-2.4989,-1.3193,-2.0187;-1.1167,1.7179,1.1088;-2.8834,.2538,2.0228;-4.3824,-.7025,-.4738;-1.968,2.8019,.6051;-2.6901,3.6655,.1802;4.6001,1.2909,1.2889;5.849,.0696,1.0577;3.6214,-.8218,2.0243;4.2308,-1.672,.6139;5.6962,1.5094,-.9725;5.1749,-.1289,-1.367;3.4152,2.3249,-.8464;3.5279,1.3809,-2.343;-3.0533,-1.8124,-2.8038;-.838,1.915,2.1466;-.1904,1.6895,.5354;-2.5214,.5466,3.01;-3.1937,-.7898,2.069;-3.7455,.8791,1.7668;-3.3259,4.4341,-.1973; 0.4808733 0.1690583 0.1581818 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.13D-07 NBFU= 580 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= 602 602 602 602 602 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1369.53036726324 -1369.53036726326 -0.000000000025 -1369.53036726 2 1.364561147905e+03 -7.022240527811e+03 2.380641401865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549006167 LenY= 7548640747 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.72D+02 6.22D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 8.07D+01 1.67D+00. 111 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.05D+00 1.04D-01. 111 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.29D-02 1.14D-02. 111 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 4.03D-05 4.74D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 7.98D-08 1.64D-05. 43 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.21D-10 9.18D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.75D-13 5.00D-08. 2 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 3.03D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.984 10.799 261.506 2.381 -8.592 265.453 398.850 4.347 293.681 1.353 -16.809 306.569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28054.900S 2024-09-17T03:32:39.000 -101.56922 -14.41149 -14.40714 -14.35551 -14.35091 -14.35025 -14.31726 -10.27785 -10.25240 -10.23525 -10.23503 -10.23090 -10.22451 -10.21601 -10.21554 -10.21013 -10.19778 -10.18591 -10.18354 -10.17535 -10.17399 -10.17324 -9.48358 -7.24840 -7.23820 -7.23810 -1.08651 -1.06720 -0.96948 -0.92025 -0.90155 -0.88322 -0.84998 -0.81832 -0.80591 -0.78285 -0.78146 -0.73317 -0.72549 -0.70344 -0.67339 -0.65176 -0.63969 -0.61925 -0.58478 -0.56882 -0.55227 -0.53981 -0.52277 -0.51048 -0.50161 -0.49445 -0.49180 -0.47953 -0.46664 -0.45453 -0.45014 -0.44717 -0.43975 -0.43755 -0.42582 -0.41917 -0.41630 -0.39788 -0.38492 -0.38216 -0.37613 -0.36467 -0.35388 -0.34962 -0.34882 -0.34107 -0.33820 -0.32161 -0.31587 -0.30837 -0.29649 -0.29104 -0.28225 -0.26142 -0.24930 -0.23186 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0.42560 0.43209 0.44016 0.45168 0.45415 0.45668 0.46480 0.46664 0.48511 0.48618 0.49660 0.50462 0.50924 0.52053 0.53506 0.54012 0.54317 0.55063 0.55723 0.56890 0.57115 0.58010 0.58460 0.59545 0.59957 0.60705 0.61207 0.61800 0.61998 0.62563 0.62983 0.63267 0.64349 0.65070 0.66143 0.66819 0.67076 0.67798 0.67951 0.68576 0.69451 0.69806 0.70289 0.70744 0.71256 0.71277 0.71391 0.72188 0.72361 0.73183 0.73889 0.74066 0.74961 0.75456 0.75742 0.76057 0.76621 0.76967 0.77537 0.78834 0.79497 0.80167 0.81007 0.82179 0.82584 0.82995 0.84613 0.85237 0.85616 0.86416 0.86977 0.87465 0.88386 0.89187 0.89450 0.90786 0.91445 0.91818 0.92591 0.93275 0.93839 0.94222 0.94488 0.95564 0.96403 0.96824 0.97646 0.97863 0.98557 0.99393 1.00309 1.01052 1.01500 1.02917 1.04214 1.04400 1.05160 1.06171 1.07090 1.07753 1.09964 1.10185 1.11106 1.12171 1.13661 1.13817 1.15380 1.16393 1.17222 1.17822 1.19162 1.20312 1.21447 1.22870 1.23293 1.24457 1.25231 1.25658 1.25778 1.27726 1.28804 1.29824 1.30465 1.31033 1.32055 1.32981 1.35476 1.36460 1.37945 1.40177 1.40601 1.41800 1.44571 1.45876 1.46227 1.47572 1.48146 1.48430 1.50020 1.50709 1.52724 1.53810 1.54246 1.54581 1.55765 1.57845 1.57917 1.58751 1.59162 1.59653 1.59925 1.60854 1.61446 1.62332 1.63494 1.63872 1.64189 1.65301 1.65307 1.66109 1.66843 1.67783 1.68587 1.69194 1.70178 1.70581 1.72127 1.73385 1.74085 1.74837 1.75254 1.76208 1.76641 1.77310 1.78330 1.78767 1.79101 1.81442 1.81925 1.82312 1.83749 1.84802 1.85779 1.87477 1.89405 1.91166 1.92827 1.93719 1.94289 1.96383 1.97283 1.97804 1.98716 2.00236 2.01601 2.03395 2.04038 2.05155 2.06094 2.06437 2.07308 2.08637 2.09671 2.10020 2.12145 2.13243 2.14455 2.15584 2.17950 2.18015 2.19546 2.20053 2.21421 2.22587 2.25174 2.25971 2.27823 2.29687 2.29782 2.31726 2.33492 2.34632 2.36429 2.37109 2.39581 2.41005 2.42413 2.42925 2.43033 2.46983 2.47587 2.48821 2.49165 2.51723 2.52090 2.53286 2.54119 2.54761 2.56058 2.57006 2.57723 2.59236 2.60530 2.60972 2.62152 2.62494 2.64417 2.65242 2.66363 2.67144 2.68124 2.68701 2.69248 2.70074 2.70321 2.70754 2.72654 2.73841 2.74884 2.75259 2.76025 2.77162 2.77558 2.79095 2.81091 2.81728 2.82063 2.83646 2.84824 2.86063 2.86719 2.87579 2.88064 2.89881 2.90461 2.91046 2.92646 2.93781 2.94990 2.95537 2.96761 2.96981 2.99360 3.01607 3.02028 3.02745 3.04612 3.05995 3.06233 3.08585 3.10223 3.11368 3.12974 3.15524 3.18265 3.20051 3.22592 3.24469 3.28423 3.28863 3.30107 3.33915 3.36150 3.39269 3.41045 3.49463 3.49674 3.51414 3.54442 3.57769 3.62218 3.68808 3.72881 3.73752 3.74480 3.75801 3.77361 3.80128 3.82302 3.83317 3.85726 3.87707 3.90040 3.91891 3.97853 3.98495 4.00046 4.03347 4.04988 4.05794 4.13902 4.14367 4.15017 4.16184 4.21698 4.25617 4.26283 4.31985 4.38707 4.60216 4.63129 4.64454 4.84147 4.97676 4.99863 5.16373 5.42242 5.48005 9.83822 23.57768 23.66145 23.72851 23.83849 23.90703 23.91373 23.94037 23.95195 23.96019 23.97992 23.98107 24.03503 24.07367 24.55040 25.12788 25.95310 26.29009 26.86121 35.49511 35.54788 35.56040 35.62114 35.65616 35.89467 215.84306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.364403 0.177910 -0.037799 0.514579 0.319140 -0.215094 -0.300429 -0.417560 -0.324798 -0.407436 -0.143184 0.429761 0.178526 -1.711986 -0.712867 2.300249 0.061515 -0.917413 -0.320927 -1.912127 0.420711 -0.242223 0.174402 0.172853 0.195700 0.207019 0.178631 0.178547 0.199424 0.197406 0.171524 0.217903 0.255011 0.180418 0.181544 0.187878 0.198786 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl N N N N N N C C C C C C C C C C C C C C C 0.364403 0.177910 -0.037799 0.514579 0.319140 -0.215094 -0.300429 -0.070306 0.077922 -0.050258 0.253646 0.429761 0.178526 -1.711986 -0.712867 2.300249 0.233039 -0.444499 0.228914 -1.912127 0.420711 -0.043437 0.00000 4.40452258e+00 1.28731381e+00 1.48818267e+00 3.71983574e+02 1.07989995e+01 2.61506364e+02 2.38094128e+00 -8.59204006e+00 2.65453359e+02 -7.3066 -0.0009 0.0010 0.0019 5.6633 8.9501 25.8280 28.2295 34.9284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1632 27.9228 34.8652 41.8143 45.9988 97.6573 106.6581 119.5177 133.6815 144.5256 167.5140 201.6699 206.8552 250.5801 257.7724 268.8236 282.8218 295.8480 322.5762 332.2240 350.8767 387.8161 410.4498 434.3657 464.6920 476.4219 514.3405 536.3743 551.6577 586.7067 606.7503 651.8326 661.3567 674.4761 682.9904 686.2913 703.9237 714.6225 734.3195 741.6715 777.3956 839.9458 875.5150 891.8355 913.9234 937.8269 939.1858 964.1505 977.1069 987.8600 1005.7782 1065.1560 1075.0416 1115.5506 1117.5811 1149.2255 1162.9763 1170.9925 1189.3033 1197.3813 1208.2083 1233.2303 1266.7722 1270.1438 1277.3519 1305.1257 1340.2466 1350.6930 1353.2940 1361.6982 1372.6509 1378.7869 1383.8835 1430.0645 1435.9528 1460.7068 1462.0377 1472.5660 1480.3911 1482.4119 1489.7143 1491.8194 1500.7125 1520.2334 1533.0521 1551.7572 1568.3972 1579.3011 2203.3700 2307.9964 3021.0952 3021.8918 3026.2378 3033.1854 3049.0006 3068.2568 3074.5531 3084.7192 3087.4867 3095.1671 3114.7287 3119.7590 3134.1639 3241.1802 3438.8414 6.3837 5.2112 8.3458 4.6742 5.6288 3.6173 4.0025 4.6274 3.7251 6.5088 7.9948 5.3071 3.5428 3.8538 2.5928 2.2218 6.2653 2.2256 3.5437 1.8345 4.9582 2.9721 3.4328 6.7512 4.3367 3.9323 4.7387 8.0874 6.1365 6.8424 5.7209 6.2283 6.2696 6.0017 1.2646 5.8137 2.9346 1.2895 7.1889 7.8747 5.1951 1.4819 2.3779 1.3535 4.6208 1.4429 3.3241 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1369.5303673 1.354E-9 4.981E-6 0.2869876 0.3071189 -1369.2232484 -1369.2223042 -1369.294314 -3.8022671,2.3297013,1.4725658,0.677256,1.2279176,0.6618711 C01 [X(C15H15Cl1N6)] 4.5432854 -0.9073286 -1.3442457 -0.1319317 0.1332524 -0.0572254 0.1519382 -0.5330549 0.2980573 -0.0817035 0.2946748 -0.1995826 -0.7777656 0.3998237 -0.24371 0.2842023 -0.3112544 0.0416837 -0.3018283 0.1195968 -0.1362391 -0.1965612 -0.1922816 0.1069809 -0.1396053 -0.7077437 0.3272109 0.0439634 0.3407729 -0.4804656 -0.9541849 0.0375626 -0.259586 0.1280802 -0.0874689 0.1304638 0.0642381 0.002199 -0.2773349 -0.8102358 0.1821852 0.3617777 -0.1172606 -0.6942371 -0.1337622 0.1044764 -0.4954303 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H15ClN6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; 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 pyraclonil CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 929 604 82 82 1907.5470451353 37 37 37 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 -0.0414038520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.872461 0.000000 3.936476 1.345789 0.000000 3.332644 3.469068 2.385070 0.000000 3.643049 4.661352 3.883707 2.407137 0.000000 4.180250 4.238317 3.099676 1.377751 3.588258 0.000000 6.672921 8.107484 6.978228 4.736910 4.102976 4.731430 0.000000 4.906310 2.814484 4.148649 6.010097 6.654425 6.868652 10.481669 0.000000 3.441678 2.500215 3.672512 5.050543 5.720436 5.910305 9.426141 1.536526 0.000000 5.560651 2.449591 3.707513 5.899958 6.960315 6.553027 10.551176 1.533339 2.523726 0.000000 5.250028 1.468277 2.447628 4.796030 5.918386 5.459950 9.374103 2.521677 3.016703 1.527258 0.000000 2.791999 1.357817 2.260043 3.597903 4.497884 4.485709 8.095066 2.497902 1.494200 2.829139 2.514418 0.000000 1.732092 2.180062 2.257727 2.521597 3.427255 3.488712 6.829528 3.850850 2.637169 4.176694 3.611434 1.387443 0.000000 2.820436 2.118813 1.330708 1.406070 2.964833 2.407160 6.065943 4.608591 3.703514 4.529815 3.524005 2.223263 1.404888 0.000000 3.671381 4.501178 3.478684 1.368983 1.375151 2.285660 3.636551 6.858111 5.866700 6.931307 5.815993 4.489892 3.308590 2.486962 0.000000 4.635010 5.645541 4.510957 2.202553 2.542249 2.267212 2.564339 8.118758 7.082769 8.087832 6.940380 5.690026 4.462186 3.576896 1.405063 0.000000 4.835406 5.436736 4.257792 2.136391 3.608584 1.312663 3.564078 8.042175 7.025712 7.807069 6.677773 5.608200 4.471590 3.465506 2.246907 1.422650 0.000000 4.348292 4.272926 3.607743 3.045416 1.477436 4.319470 5.184409 6.141476 5.516993 6.400334 5.277772 4.352103 3.678047 3.154052 2.448442 3.671167 4.573427 0.000000 4.428807 6.075076 5.347349 3.689551 1.466131 4.679639 3.588248 7.863885 6.870546 8.310187 7.330802 5.776287 4.657011 4.372396 2.425473 3.020402 4.353858 2.469857 0.000000 5.689835 6.979753 5.848805 3.583555 3.223708 3.607983 1.158488 9.391249 8.341831 9.425058 8.258798 6.986126 5.730706 4.926240 2.541354 1.406415 2.512917 4.362097 3.065048 0.000000 5.750446 5.231493 4.390905 3.828478 2.458190 4.867157 5.038274 7.246632 6.792041 7.319223 6.040235 5.579338 4.979485 4.186956 3.125430 3.977159 4.914323 1.467417 3.056191 4.390262 0.000000 6.913185 6.173787 5.256041 4.704774 3.510039 5.549825 5.196775 8.250475 7.894657 8.204743 6.850007 6.662043 6.099867 5.185981 3.988490 4.548189 5.451612 2.670376 3.882262 4.729824 1.203269 0.000000 5.179624 3.081677 4.310622 6.148444 6.442176 7.153923 10.416453 1.095833 2.166376 2.160370 2.739613 2.871325 4.118020 4.792567 6.834697 8.168151 8.255279 5.735598 7.590615 9.368405 6.774282 7.746977 0.000000 5.575352 3.855257 5.196532 7.004070 7.631970 7.822634 11.461377 1.092213 2.161021 2.171535 3.471513 3.426226 4.733759 5.605898 7.854241 9.103591 9.004522 7.158277 8.787512 10.374202 8.293126 9.306849 1.762021 0.000000 3.219045 3.298597 4.331795 5.368166 5.614350 6.356019 9.412089 2.186495 1.093104 3.474039 3.920113 2.123068 2.885503 4.125823 5.967488 7.225176 7.352001 5.453280 6.593167 8.385486 6.810775 7.960654 2.441732 2.586668 0.000000 3.599801 3.090319 4.191929 5.429124 6.369404 6.092703 9.833022 2.170822 1.096554 2.889043 3.590689 2.114528 3.043708 4.144797 6.349796 7.447576 7.234926 6.350810 7.503736 8.735610 7.644695 8.750817 3.061211 2.418442 1.755997 0.000000 6.618602 3.376424 4.548930 6.836703 7.826508 7.481627 11.446417 2.177235 3.480077 1.092496 2.137654 3.875044 5.221570 5.492942 7.843871 9.008153 8.732435 7.126746 9.173725 10.330502 7.930883 8.735410 2.522477 2.493651 4.326618 3.845181 0.000000 5.618455 2.803593 3.970272 6.037297 7.385258 6.498958 10.764057 2.164020 2.745412 1.095592 2.156958 3.073805 4.327046 4.707472 7.187479 8.237649 7.792911 7.008915 8.750634 9.616113 7.968707 8.868514 3.065928 2.524498 3.793945 2.682593 1.763933 0.000000 5.711159 2.083913 2.829818 5.109759 5.860915 5.921002 9.441304 2.869181 3.554928 2.173023 1.093870 3.077400 4.088967 3.919848 5.946104 7.136386 7.044948 4.972848 7.224522 8.372993 5.595828 6.334525 2.651859 3.825607 4.264328 4.332761 2.425631 3.064124 0.000000 5.889494 2.075854 2.610968 4.954937 6.384906 5.374174 9.511414 3.474302 3.919310 2.184371 1.090318 3.288151 4.205450 3.839901 6.080777 7.055536 6.612036 5.796615 7.838070 8.390949 6.396524 7.088699 3.787927 4.321148 4.892238 4.307903 2.568299 2.438253 1.773042 0.000000 5.722232 6.318742 5.136339 3.170515 4.640716 2.084954 3.736884 8.943809 7.926404 8.622260 7.504122 6.529315 5.423259 4.433892 3.299766 2.246830 1.080235 5.614429 5.252997 2.902969 5.838699 6.248493 9.217156 9.884592 8.297244 8.047301 9.536337 8.520720 7.924057 7.329558 0.000000 4.461151 4.679466 4.292245 3.932417 2.083251 5.263591 5.852349 6.076619 5.489969 6.564345 5.611677 4.556729 4.005109 3.832848 3.316219 4.550921 5.528954 1.092569 2.637863 5.126474 2.107045 3.218902 5.540675 7.021970 5.233727 6.396062 7.251873 7.258040 5.216926 6.285207 6.580878 0.000000 4.094772 3.240298 2.630548 2.730222 2.115386 4.018261 5.877074 5.223397 4.705317 5.361158 4.195012 3.489428 3.037916 2.440265 2.664425 3.979882 4.572229 1.089703 3.394879 4.930791 2.098082 3.206114 4.865833 6.274719 4.801417 5.554604 6.079370 5.976051 3.913306 4.712417 5.622243 1.751072 0.000000 4.554296 6.297485 5.765888 4.431523 2.081273 5.554470 4.579155 7.741325 6.796803 8.356813 7.489630 5.879005 4.888770 4.843881 3.305916 4.076504 5.363719 2.638168 1.091466 4.142490 3.343077 4.214738 7.364277 8.608291 6.370117 7.500392 9.182366 8.879615 7.299127 8.120646 6.296631 2.334891 3.586500 0.000000 4.245425 6.489611 5.769959 3.841286 2.099877 4.642078 3.270456 8.262392 7.116900 8.741299 7.840995 6.055536 4.804890 4.634410 2.619720 2.893754 4.179989 3.394813 1.089801 2.808304 4.067652 4.865316 8.104415 9.139559 6.815333 7.617000 9.672985 9.070624 7.866271 8.328135 4.980912 3.587649 4.185472 1.767293 0.000000 5.464507 6.758490 5.903254 4.215831 2.143415 5.066363 3.089877 8.691930 7.787673 9.035979 7.942062 6.625171 5.543239 5.053426 2.874825 3.146161 4.551604 2.836772 1.095278 2.815587 2.864671 3.375719 8.369445 9.654676 7.565108 8.453345 9.851215 9.508463 7.758541 8.369298 5.349189 3.109774 3.848560 1.776055 1.783560 0.000000 7.954454 7.073675 6.117822 5.584981 4.507712 6.287946 5.560152 9.178087 8.892316 9.048504 7.652098 7.650650 7.115270 6.132791 4.877286 5.239318 6.091240 3.736838 4.753825 5.251407 2.269786 1.066524 8.655120 10.237380 8.990302 9.749233 9.515971 9.718775 7.093205 7.803940 6.774000 4.246093 4.230963 5.103581 5.695859 4.083108 0.000000 C15H15ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-2.1877,1.4411;2.4927,.4569,-.7991;1.2639,.5538,-1.3394;-.836,-.5081,-.9505;-1.7759,.3962,1.0726;-1.198,-1.1668,-2.1052;-5.5151,-.6769,-.2319;4.8685,.4008,.7087;3.8356,-.7089,.9583;4.9232,.7616,-.7806;3.5854,1.3249,-1.2557;2.5633,-.4311,.2256;1.2849,-.9587,.3367;.5253,-.3166,-.6555;-1.9069,-.2319,-.1437;-3.0203,-.7592,-.8194;-2.4989,-1.3193,-2.0187;-1.1167,1.7179,1.1088;-2.8834,.2538,2.0228;-4.3824,-.7025,-.4738;-1.968,2.8019,.6051;-2.6901,3.6655,.1802;4.6001,1.2909,1.2889;5.849,.0696,1.0577;3.6214,-.8218,2.0243;4.2308,-1.672,.6139;5.6962,1.5094,-.9725;5.1749,-.1289,-1.367;3.4152,2.3249,-.8464;3.5279,1.3809,-2.343;-3.0533,-1.8124,-2.8038;-.838,1.915,2.1466;-.1904,1.6895,.5354;-2.5214,.5466,3.01;-3.1937,-.7898,2.069;-3.7455,.8791,1.7668;-3.3259,4.4341,-.1973; 0.4808733 0.1690583 0.1581818 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.13D-07 NBFU= 580 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= 602 602 602 602 602 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1369.53036726322 -1369.53036726323 -0.000000000013 -1369.53036726 2 1.364561147991e+03 -7.022240528958e+03 2.380641402928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549006167 LenY= 7548640747 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. PT424.100S 2024-09-17T03:33:33.000 -101.56922 -14.41149 -14.40714 -14.35551 -14.35091 -14.35025 -14.31726 -10.27785 -10.25240 -10.23525 -10.23503 -10.23090 -10.22451 -10.21601 -10.21554 -10.21013 -10.19778 -10.18591 -10.18354 -10.17535 -10.17399 -10.17324 -9.48358 -7.24840 -7.23820 -7.23810 -1.08651 -1.06720 -0.96948 -0.92025 -0.90155 -0.88322 -0.84998 -0.81832 -0.80591 -0.78285 -0.78146 -0.73317 -0.72549 -0.70344 -0.67339 -0.65176 -0.63969 -0.61925 -0.58478 -0.56882 -0.55227 -0.53981 -0.52277 -0.51048 -0.50161 -0.49445 -0.49180 -0.47953 -0.46664 -0.45453 -0.45014 -0.44717 -0.43975 -0.43755 -0.42582 -0.41917 -0.41630 -0.39788 -0.38492 -0.38216 -0.37613 -0.36467 -0.35388 -0.34962 -0.34882 -0.34107 -0.33820 -0.32161 -0.31587 -0.30837 -0.29649 -0.29104 -0.28225 -0.26142 -0.24930 -0.23186 -0.03124 -0.01329 -0.00745 -0.00330 0.00598 0.00887 0.01181 0.01424 0.02008 0.02238 0.02767 0.02865 0.03060 0.03262 0.03661 0.04516 0.04738 0.04912 0.05215 0.05329 0.05613 0.06173 0.07062 0.07312 0.07465 0.08086 0.08278 0.08794 0.08935 0.09250 0.09406 0.09933 0.10312 0.10741 0.11015 0.11542 0.11714 0.11960 0.12316 0.12505 0.12658 0.13120 0.13406 0.13918 0.14256 0.14705 0.15157 0.15236 0.15782 0.16060 0.16180 0.16486 0.16756 0.17124 0.17345 0.17577 0.17824 0.18334 0.18687 0.18971 0.19094 0.19218 0.19586 0.19827 0.20009 0.20220 0.20614 0.20951 0.21254 0.21558 0.21669 0.22072 0.22240 0.22529 0.22682 0.23136 0.23509 0.23530 0.23809 0.24085 0.24687 0.25058 0.25271 0.25315 0.25625 0.25821 0.26073 0.26354 0.26476 0.26894 0.27356 0.27707 0.27829 0.28374 0.28760 0.28877 0.29269 0.29436 0.30145 0.30386 0.30602 0.30896 0.31592 0.31872 0.32391 0.32777 0.33004 0.33610 0.34028 0.34352 0.34575 0.35398 0.35866 0.36267 0.37000 0.37188 0.37681 0.38027 0.38957 0.39749 0.40503 0.40843 0.41386 0.42305 0.42560 0.43209 0.44016 0.45168 0.45415 0.45668 0.46480 0.46664 0.48511 0.48618 0.49660 0.50462 0.50924 0.52053 0.53506 0.54012 0.54317 0.55063 0.55723 0.56890 0.57115 0.58010 0.58460 0.59545 0.59957 0.60705 0.61207 0.61800 0.61998 0.62563 0.62983 0.63267 0.64349 0.65070 0.66143 0.66819 0.67076 0.67798 0.67951 0.68576 0.69451 0.69806 0.70289 0.70744 0.71256 0.71277 0.71391 0.72188 0.72361 0.73183 0.73889 0.74066 0.74961 0.75456 0.75742 0.76057 0.76621 0.76967 0.77537 0.78834 0.79497 0.80167 0.81007 0.82179 0.82584 0.82995 0.84613 0.85237 0.85616 0.86416 0.86977 0.87465 0.88386 0.89187 0.89450 0.90786 0.91445 0.91818 0.92591 0.93275 0.93839 0.94222 0.94488 0.95564 0.96403 0.96824 0.97646 0.97863 0.98557 0.99393 1.00309 1.01052 1.01500 1.02917 1.04214 1.04400 1.05160 1.06171 1.07090 1.07753 1.09964 1.10185 1.11106 1.12171 1.13661 1.13817 1.15380 1.16393 1.17222 1.17822 1.19162 1.20312 1.21447 1.22870 1.23293 1.24457 1.25231 1.25658 1.25778 1.27726 1.28804 1.29824 1.30465 1.31033 1.32055 1.32981 1.35476 1.36460 1.37945 1.40177 1.40601 1.41800 1.44571 1.45876 1.46227 1.47572 1.48146 1.48430 1.50020 1.50709 1.52724 1.53810 1.54246 1.54581 1.55765 1.57845 1.57917 1.58751 1.59162 1.59653 1.59925 1.60854 1.61446 1.62332 1.63494 1.63872 1.64189 1.65301 1.65307 1.66109 1.66843 1.67783 1.68587 1.69194 1.70178 1.70581 1.72127 1.73385 1.74085 1.74837 1.75254 1.76208 1.76641 1.77310 1.78330 1.78767 1.79101 1.81442 1.81925 1.82312 1.83749 1.84802 1.85779 1.87477 1.89405 1.91166 1.92827 1.93719 1.94289 1.96383 1.97283 1.97804 1.98716 2.00236 2.01601 2.03395 2.04038 2.05155 2.06094 2.06437 2.07308 2.08637 2.09671 2.10020 2.12145 2.13243 2.14455 2.15584 2.17950 2.18015 2.19546 2.20053 2.21421 2.22587 2.25174 2.25971 2.27823 2.29687 2.29782 2.31726 2.33492 2.34632 2.36429 2.37109 2.39581 2.41005 2.42413 2.42925 2.43033 2.46983 2.47587 2.48821 2.49165 2.51723 2.52090 2.53286 2.54119 2.54761 2.56058 2.57006 2.57723 2.59236 2.60530 2.60972 2.62152 2.62494 2.64417 2.65242 2.66363 2.67144 2.68124 2.68701 2.69248 2.70074 2.70321 2.70754 2.72654 2.73841 2.74884 2.75259 2.76025 2.77162 2.77558 2.79095 2.81091 2.81728 2.82063 2.83646 2.84824 2.86063 2.86719 2.87579 2.88064 2.89881 2.90461 2.91046 2.92646 2.93781 2.94990 2.95537 2.96761 2.96981 2.99360 3.01607 3.02028 3.02745 3.04612 3.05995 3.06233 3.08585 3.10223 3.11368 3.12974 3.15524 3.18265 3.20051 3.22592 3.24469 3.28423 3.28863 3.30107 3.33915 3.36150 3.39269 3.41045 3.49463 3.49674 3.51414 3.54442 3.57769 3.62218 3.68808 3.72881 3.73752 3.74480 3.75801 3.77361 3.80128 3.82302 3.83317 3.85726 3.87707 3.90040 3.91891 3.97853 3.98495 4.00046 4.03347 4.04988 4.05794 4.13902 4.14367 4.15017 4.16184 4.21698 4.25617 4.26283 4.31985 4.38707 4.60216 4.63129 4.64454 4.84147 4.97676 4.99863 5.16373 5.42242 5.48005 9.83822 23.57768 23.66145 23.72851 23.83849 23.90703 23.91373 23.94037 23.95195 23.96019 23.97992 23.98107 24.03503 24.07367 24.55040 25.12788 25.95310 26.29009 26.86121 35.49511 35.54788 35.56040 35.62114 35.65616 35.89467 215.84306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.364403 0.177910 -0.037799 0.514579 0.319140 -0.215094 -0.300429 -0.417560 -0.324798 -0.407436 -0.143184 0.429761 0.178526 -1.711986 -0.712867 2.300249 0.061515 -0.917413 -0.320927 -1.912127 0.420711 -0.242223 0.174402 0.172853 0.195700 0.207019 0.178631 0.178547 0.199424 0.197406 0.171524 0.217903 0.255011 0.180418 0.181544 0.187878 0.198786 -0.00000 11.1952 3.2720 3.7826 12.2616 -141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203 -4.7656 3.3744 1.3911 -1.4990 -1.9643 0.4203 446.5122 20.4173 33.1343 -3.9583 54.2953 -8.4474 -3.8075 -1.5735 -5.6634 -8.3239 -8286.1554 -1684.6005 -1250.4425 -181.4613 -50.1992 -101.3160 -69.3257 -10.9970 -3.5392 -1329.1812 -1280.8918 -510.1718 -30.0216 33.2167 43.7732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction pyraclonil CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.5303673 RMSD=3.156e-10 Dipole=4.5432854,-0.9073285,-1.3442457 Quadrupole=-3.8022674,2.3297015,1.4725659,0.6772559,1.2279175,0.661871 PG=C01 [X(C15H15Cl1N6)] 0 0.8615850076 2.3702421703 -0.9208948266 0 2.4709963314 -0.6693533721 0.8586025405 0 1.2054740386 -0.8883554086 1.2606467659 0 -0.8834735399 0.2124801777 0.9244637789 0 -1.6319232439 -0.2563631798 -1.3148032923 0 -1.3552152754 0.6114223659 2.1559277411 0 -5.4916701156 0.48595767 -0.137634733 0 4.9589399907 -0.2773246664 -0.3974914596 0 3.9205297163 0.8507733512 -0.4975478963 0 4.9022190712 -0.9415533403 0.9833454426 0 3.5457677714 -1.6038170606 1.2156467266 0 2.6008862888 0.4142053194 0.0507071412 0 1.3221408531 0.9418110705 -0.056247284 0 0.501930038 0.0993021084 0.7126107991 0 -1.8777136387 0.101832353 -0.0100725266 0 -3.0558003074 0.4658241257 0.6635926312 0 -2.6484033141 0.7669732527 1.9929793281 0 -0.9370822565 -1.5351909662 -1.5689937565 0 -2.6620870456 0.0719242831 -2.3050197058 0 -4.3834276076 0.4705609869 0.1994955968 0 -1.7973283781 -2.7082213226 -1.3758872029 0 -2.5283503108 -3.6481506109 -1.2026955315 0 4.7621913155 -1.028487233 -1.1707284775 0 5.9553712968 0.1284941026 -0.5855501645 0 3.790618442 1.1824673571 -1.5309785369 0 4.2608656213 1.7238792145 0.0719150477 0 5.6766929397 -1.7059596928 1.0804066792 0 5.081887507 -0.1913577877 1.7613224564 0 3.4359199203 -2.4974138388 0.5943816356 0 3.4018097354 -1.8869585696 2.2586710865 0 -3.2775383704 1.0796646797 2.813540361 0 -0.5700592308 -1.5079728536 -2.5977110821 0 -0.0614463648 -1.6191373299 -0.9258231434 0 -2.2136050177 -0.004233642 -3.297169298 0 -2.9951777556 1.0992941773 -2.159323286 0 -3.525196741 -0.6007853538 -2.2587935781 0 -3.1720795886 -4.4844321575 -1.048683764 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H15ClN6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; 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 pyraclonil CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 929 604 82 82 1907.5470451353 37 37 37 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 -0.0414038520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.872461 0.000000 3.936476 1.345789 0.000000 3.332644 3.469068 2.385070 0.000000 3.643049 4.661352 3.883707 2.407137 0.000000 4.180250 4.238317 3.099676 1.377751 3.588258 0.000000 6.672921 8.107484 6.978228 4.736910 4.102976 4.731430 0.000000 4.906310 2.814484 4.148649 6.010097 6.654425 6.868652 10.481669 0.000000 3.441678 2.500215 3.672512 5.050543 5.720436 5.910305 9.426141 1.536526 0.000000 5.560651 2.449591 3.707513 5.899958 6.960315 6.553027 10.551176 1.533339 2.523726 0.000000 5.250028 1.468277 2.447628 4.796030 5.918386 5.459950 9.374103 2.521677 3.016703 1.527258 0.000000 2.791999 1.357817 2.260043 3.597903 4.497884 4.485709 8.095066 2.497902 1.494200 2.829139 2.514418 0.000000 1.732092 2.180062 2.257727 2.521597 3.427255 3.488712 6.829528 3.850850 2.637169 4.176694 3.611434 1.387443 0.000000 2.820436 2.118813 1.330708 1.406070 2.964833 2.407160 6.065943 4.608591 3.703514 4.529815 3.524005 2.223263 1.404888 0.000000 3.671381 4.501178 3.478684 1.368983 1.375151 2.285660 3.636551 6.858111 5.866700 6.931307 5.815993 4.489892 3.308590 2.486962 0.000000 4.635010 5.645541 4.510957 2.202553 2.542249 2.267212 2.564339 8.118758 7.082769 8.087832 6.940380 5.690026 4.462186 3.576896 1.405063 0.000000 4.835406 5.436736 4.257792 2.136391 3.608584 1.312663 3.564078 8.042175 7.025712 7.807069 6.677773 5.608200 4.471590 3.465506 2.246907 1.422650 0.000000 4.348292 4.272926 3.607743 3.045416 1.477436 4.319470 5.184409 6.141476 5.516993 6.400334 5.277772 4.352103 3.678047 3.154052 2.448442 3.671167 4.573427 0.000000 4.428807 6.075076 5.347349 3.689551 1.466131 4.679639 3.588248 7.863885 6.870546 8.310187 7.330802 5.776287 4.657011 4.372396 2.425473 3.020402 4.353858 2.469857 0.000000 5.689835 6.979753 5.848805 3.583555 3.223708 3.607983 1.158488 9.391249 8.341831 9.425058 8.258798 6.986126 5.730706 4.926240 2.541354 1.406415 2.512917 4.362097 3.065048 0.000000 5.750446 5.231493 4.390905 3.828478 2.458190 4.867157 5.038274 7.246632 6.792041 7.319223 6.040235 5.579338 4.979485 4.186956 3.125430 3.977159 4.914323 1.467417 3.056191 4.390262 0.000000 6.913185 6.173787 5.256041 4.704774 3.510039 5.549825 5.196775 8.250475 7.894657 8.204743 6.850007 6.662043 6.099867 5.185981 3.988490 4.548189 5.451612 2.670376 3.882262 4.729824 1.203269 0.000000 5.179624 3.081677 4.310622 6.148444 6.442176 7.153923 10.416453 1.095833 2.166376 2.160370 2.739613 2.871325 4.118020 4.792567 6.834697 8.168151 8.255279 5.735598 7.590615 9.368405 6.774282 7.746977 0.000000 5.575352 3.855257 5.196532 7.004070 7.631970 7.822634 11.461377 1.092213 2.161021 2.171535 3.471513 3.426226 4.733759 5.605898 7.854241 9.103591 9.004522 7.158277 8.787512 10.374202 8.293126 9.306849 1.762021 0.000000 3.219045 3.298597 4.331795 5.368166 5.614350 6.356019 9.412089 2.186495 1.093104 3.474039 3.920113 2.123068 2.885503 4.125823 5.967488 7.225176 7.352001 5.453280 6.593167 8.385486 6.810775 7.960654 2.441732 2.586668 0.000000 3.599801 3.090319 4.191929 5.429124 6.369404 6.092703 9.833022 2.170822 1.096554 2.889043 3.590689 2.114528 3.043708 4.144797 6.349796 7.447576 7.234926 6.350810 7.503736 8.735610 7.644695 8.750817 3.061211 2.418442 1.755997 0.000000 6.618602 3.376424 4.548930 6.836703 7.826508 7.481627 11.446417 2.177235 3.480077 1.092496 2.137654 3.875044 5.221570 5.492942 7.843871 9.008153 8.732435 7.126746 9.173725 10.330502 7.930883 8.735410 2.522477 2.493651 4.326618 3.845181 0.000000 5.618455 2.803593 3.970272 6.037297 7.385258 6.498958 10.764057 2.164020 2.745412 1.095592 2.156958 3.073805 4.327046 4.707472 7.187479 8.237649 7.792911 7.008915 8.750634 9.616113 7.968707 8.868514 3.065928 2.524498 3.793945 2.682593 1.763933 0.000000 5.711159 2.083913 2.829818 5.109759 5.860915 5.921002 9.441304 2.869181 3.554928 2.173023 1.093870 3.077400 4.088967 3.919848 5.946104 7.136386 7.044948 4.972848 7.224522 8.372993 5.595828 6.334525 2.651859 3.825607 4.264328 4.332761 2.425631 3.064124 0.000000 5.889494 2.075854 2.610968 4.954937 6.384906 5.374174 9.511414 3.474302 3.919310 2.184371 1.090318 3.288151 4.205450 3.839901 6.080777 7.055536 6.612036 5.796615 7.838070 8.390949 6.396524 7.088699 3.787927 4.321148 4.892238 4.307903 2.568299 2.438253 1.773042 0.000000 5.722232 6.318742 5.136339 3.170515 4.640716 2.084954 3.736884 8.943809 7.926404 8.622260 7.504122 6.529315 5.423259 4.433892 3.299766 2.246830 1.080235 5.614429 5.252997 2.902969 5.838699 6.248493 9.217156 9.884592 8.297244 8.047301 9.536337 8.520720 7.924057 7.329558 0.000000 4.461151 4.679466 4.292245 3.932417 2.083251 5.263591 5.852349 6.076619 5.489969 6.564345 5.611677 4.556729 4.005109 3.832848 3.316219 4.550921 5.528954 1.092569 2.637863 5.126474 2.107045 3.218902 5.540675 7.021970 5.233727 6.396062 7.251873 7.258040 5.216926 6.285207 6.580878 0.000000 4.094772 3.240298 2.630548 2.730222 2.115386 4.018261 5.877074 5.223397 4.705317 5.361158 4.195012 3.489428 3.037916 2.440265 2.664425 3.979882 4.572229 1.089703 3.394879 4.930791 2.098082 3.206114 4.865833 6.274719 4.801417 5.554604 6.079370 5.976051 3.913306 4.712417 5.622243 1.751072 0.000000 4.554296 6.297485 5.765888 4.431523 2.081273 5.554470 4.579155 7.741325 6.796803 8.356813 7.489630 5.879005 4.888770 4.843881 3.305916 4.076504 5.363719 2.638168 1.091466 4.142490 3.343077 4.214738 7.364277 8.608291 6.370117 7.500392 9.182366 8.879615 7.299127 8.120646 6.296631 2.334891 3.586500 0.000000 4.245425 6.489611 5.769959 3.841286 2.099877 4.642078 3.270456 8.262392 7.116900 8.741299 7.840995 6.055536 4.804890 4.634410 2.619720 2.893754 4.179989 3.394813 1.089801 2.808304 4.067652 4.865316 8.104415 9.139559 6.815333 7.617000 9.672985 9.070624 7.866271 8.328135 4.980912 3.587649 4.185472 1.767293 0.000000 5.464507 6.758490 5.903254 4.215831 2.143415 5.066363 3.089877 8.691930 7.787673 9.035979 7.942062 6.625171 5.543239 5.053426 2.874825 3.146161 4.551604 2.836772 1.095278 2.815587 2.864671 3.375719 8.369445 9.654676 7.565108 8.453345 9.851215 9.508463 7.758541 8.369298 5.349189 3.109774 3.848560 1.776055 1.783560 0.000000 7.954454 7.073675 6.117822 5.584981 4.507712 6.287946 5.560152 9.178087 8.892316 9.048504 7.652098 7.650650 7.115270 6.132791 4.877286 5.239318 6.091240 3.736838 4.753825 5.251407 2.269786 1.066524 8.655120 10.237380 8.990302 9.749233 9.515971 9.718775 7.093205 7.803940 6.774000 4.246093 4.230963 5.103581 5.695859 4.083108 0.000000 C15H15ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-2.1877,1.4411;2.4927,.4569,-.7991;1.2639,.5538,-1.3394;-.836,-.5081,-.9505;-1.7759,.3962,1.0726;-1.198,-1.1668,-2.1052;-5.5151,-.6769,-.2319;4.8685,.4008,.7087;3.8356,-.7089,.9583;4.9232,.7616,-.7806;3.5854,1.3249,-1.2557;2.5633,-.4311,.2256;1.2849,-.9587,.3367;.5253,-.3166,-.6555;-1.9069,-.2319,-.1437;-3.0203,-.7592,-.8194;-2.4989,-1.3193,-2.0187;-1.1167,1.7179,1.1088;-2.8834,.2538,2.0228;-4.3824,-.7025,-.4738;-1.968,2.8019,.6051;-2.6901,3.6655,.1802;4.6001,1.2909,1.2889;5.849,.0696,1.0577;3.6214,-.8218,2.0243;4.2308,-1.672,.6139;5.6962,1.5094,-.9725;5.1749,-.1289,-1.367;3.4152,2.3249,-.8464;3.5279,1.3809,-2.343;-3.0533,-1.8124,-2.8038;-.838,1.915,2.1466;-.1904,1.6895,.5354;-2.5214,.5466,3.01;-3.1937,-.7898,2.069;-3.7455,.8791,1.7668;-3.3259,4.4341,-.1973; 0.4808733 0.1690583 0.1581818 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.13D-07 NBFU= 580 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= 602 602 602 602 602 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1369.53036726322 -1369.53036726331 -0.000000000091 -1369.53036726 2 1.364561147991e+03 -7.022240528958e+03 2.380641402928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549006167 LenY= 7548640747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7659 260.15 0.1363 0.000 82 83 0.69454 -1369.35522199 2 Singlet-A 5.1809 239.31 0.0357 0.000 82 84 0.64915 82 86 -0.13310 82 87 0.18828 3 Singlet-A 5.2523 236.06 0.0781 0.000 80 83 -0.11103 81 83 0.67461 82 85 0.12375 4 Singlet-A 5.3751 230.66 0.0352 0.000 80 83 -0.27302 81 83 -0.15142 82 85 0.60874 5 Singlet-A 5.4648 226.88 0.0110 0.000 80 83 -0.11592 82 84 0.22647 82 86 0.49159 82 87 -0.32021 82 89 -0.20423 82 90 -0.14159 6 Singlet-A 5.5718 222.52 0.0014 0.000 82 86 0.44798 82 87 0.46883 82 90 0.17625 7 Singlet-A 5.6411 219.79 0.4237 0.000 80 83 0.60828 82 85 0.27227 8 Singlet-A 5.7402 215.99 0.0842 0.000 79 83 -0.10760 81 84 0.63775 81 85 -0.11913 81 86 0.17155 9 Singlet-A 5.8207 213.00 0.0369 0.000 81 84 -0.15833 81 86 0.57994 81 87 0.14072 81 88 0.24479 10 Singlet-A 5.8856 210.66 0.0088 0.000 82 88 0.64515 82 89 -0.19549 82 90 0.13326 PT12659.900S 2024-09-17T04:00:03.000 -101.56922 -14.41149 -14.40714 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0.10741 0.11015 0.11542 0.11714 0.11960 0.12316 0.12505 0.12658 0.13120 0.13406 0.13918 0.14256 0.14705 0.15157 0.15236 0.15782 0.16060 0.16180 0.16486 0.16756 0.17124 0.17345 0.17577 0.17824 0.18334 0.18687 0.18971 0.19094 0.19218 0.19586 0.19827 0.20009 0.20220 0.20614 0.20951 0.21254 0.21558 0.21669 0.22072 0.22240 0.22529 0.22682 0.23136 0.23509 0.23530 0.23809 0.24085 0.24687 0.25058 0.25271 0.25315 0.25625 0.25821 0.26073 0.26354 0.26476 0.26894 0.27356 0.27707 0.27829 0.28374 0.28760 0.28877 0.29269 0.29436 0.30145 0.30386 0.30602 0.30896 0.31592 0.31872 0.32391 0.32777 0.33004 0.33610 0.34028 0.34352 0.34575 0.35398 0.35866 0.36267 0.37000 0.37188 0.37681 0.38027 0.38957 0.39749 0.40503 0.40843 0.41386 0.42305 0.42560 0.43209 0.44016 0.45168 0.45415 0.45668 0.46480 0.46664 0.48511 0.48618 0.49660 0.50462 0.50924 0.52053 0.53506 0.54012 0.54317 0.55063 0.55723 0.56890 0.57115 0.58010 0.58460 0.59545 0.59957 0.60705 0.61207 0.61800 0.61998 0.62563 0.62983 0.63267 0.64349 0.65070 0.66143 0.66819 0.67076 0.67798 0.67951 0.68576 0.69451 0.69806 0.70289 0.70744 0.71256 0.71277 0.71391 0.72188 0.72361 0.73183 0.73889 0.74066 0.74961 0.75456 0.75742 0.76057 0.76621 0.76967 0.77537 0.78834 0.79497 0.80167 0.81007 0.82179 0.82584 0.82995 0.84613 0.85237 0.85616 0.86416 0.86977 0.87465 0.88386 0.89187 0.89450 0.90786 0.91445 0.91818 0.92591 0.93275 0.93839 0.94222 0.94488 0.95564 0.96403 0.96824 0.97646 0.97863 0.98557 0.99393 1.00309 1.01052 1.01500 1.02917 1.04214 1.04400 1.05160 1.06171 1.07090 1.07753 1.09964 1.10185 1.11106 1.12171 1.13661 1.13817 1.15380 1.16393 1.17222 1.17822 1.19162 1.20312 1.21447 1.22870 1.23293 1.24457 1.25231 1.25658 1.25778 1.27726 1.28804 1.29824 1.30465 1.31033 1.32055 1.32981 1.35476 1.36460 1.37945 1.40177 1.40601 1.41800 1.44571 1.45876 1.46227 1.47572 1.48146 1.48430 1.50020 1.50709 1.52724 1.53810 1.54246 1.54581 1.55765 1.57845 1.57917 1.58751 1.59162 1.59653 1.59925 1.60854 1.61446 1.62332 1.63494 1.63872 1.64189 1.65301 1.65307 1.66109 1.66843 1.67783 1.68587 1.69194 1.70178 1.70581 1.72127 1.73385 1.74085 1.74837 1.75254 1.76208 1.76641 1.77310 1.78330 1.78767 1.79101 1.81442 1.81925 1.82312 1.83749 1.84802 1.85779 1.87477 1.89405 1.91166 1.92827 1.93719 1.94289 1.96383 1.97283 1.97804 1.98716 2.00236 2.01601 2.03395 2.04038 2.05155 2.06094 2.06437 2.07308 2.08637 2.09671 2.10020 2.12145 2.13243 2.14455 2.15584 2.17950 2.18015 2.19546 2.20053 2.21421 2.22587 2.25174 2.25971 2.27823 2.29687 2.29782 2.31726 2.33492 2.34632 2.36429 2.37109 2.39581 2.41005 2.42413 2.42925 2.43033 2.46983 2.47587 2.48821 2.49165 2.51723 2.52090 2.53286 2.54119 2.54761 2.56058 2.57006 2.57723 2.59236 2.60530 2.60972 2.62152 2.62494 2.64417 2.65242 2.66363 2.67144 2.68124 2.68701 2.69248 2.70074 2.70321 2.70754 2.72654 2.73841 2.74884 2.75259 2.76025 2.77162 2.77558 2.79095 2.81091 2.81728 2.82063 2.83646 2.84824 2.86063 2.86719 2.87579 2.88064 2.89881 2.90461 2.91046 2.92646 2.93781 2.94990 2.95537 2.96761 2.96981 2.99360 3.01607 3.02028 3.02745 3.04612 3.05995 3.06233 3.08585 3.10223 3.11368 3.12974 3.15524 3.18265 3.20051 3.22592 3.24469 3.28423 3.28863 3.30107 3.33915 3.36150 3.39269 3.41045 3.49463 3.49674 3.51414 3.54442 3.57769 3.62218 3.68808 3.72881 3.73752 3.74480 3.75801 3.77361 3.80128 3.82302 3.83317 3.85726 3.87707 3.90040 3.91891 3.97853 3.98495 4.00046 4.03347 4.04988 4.05794 4.13902 4.14367 4.15017 4.16184 4.21698 4.25617 4.26283 4.31985 4.38707 4.60216 4.63129 4.64454 4.84147 4.97676 4.99863 5.16373 5.42242 5.48005 9.83822 23.57768 23.66145 23.72851 23.83849 23.90703 23.91373 23.94037 23.95195 23.96019 23.97992 23.98107 24.03503 24.07367 24.55040 25.12788 25.95310 26.29009 26.86121 35.49511 35.54788 35.56040 35.62114 35.65616 35.89467 215.84306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.364403 0.177910 -0.037799 0.514579 0.319140 -0.215094 -0.300429 -0.417560 -0.324798 -0.407436 -0.143184 0.429761 0.178526 -1.711986 -0.712867 2.300249 0.061515 -0.917413 -0.320927 -1.912127 0.420711 -0.242223 0.174402 0.172853 0.195700 0.207019 0.178631 0.178547 0.199424 0.197406 0.171524 0.217903 0.255011 0.180418 0.181544 0.187878 0.198786 -0.00000 11.1952 3.2720 3.7826 12.2616 -141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203 -4.7656 3.3744 1.3911 -1.4990 -1.9643 0.4203 446.5122 20.4173 33.1343 -3.9583 54.2953 -8.4474 -3.8075 -1.5735 -5.6634 -8.3239 -8286.1554 -1684.6005 -1250.4425 -181.4613 -50.1992 -101.3160 -69.3257 -10.9970 -3.5392 -1329.1812 -1280.8918 -510.1718 -30.0216 33.2167 43.7732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum pyraclonil CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.5303673 RMSD=2.987e-10 PG=C01 [X(C15H15Cl1N6)] 0 0.8615850076 2.3702421703 -0.9208948266 0 2.4709963314 -0.6693533721 0.8586025405 0 1.2054740386 -0.8883554086 1.2606467659 0 -0.8834735399 0.2124801777 0.9244637789 0 -1.6319232439 -0.2563631798 -1.3148032923 0 -1.3552152754 0.6114223659 2.1559277411 0 -5.4916701156 0.48595767 -0.137634733 0 4.9589399907 -0.2773246664 -0.3974914596 0 3.9205297163 0.8507733512 -0.4975478963 0 4.9022190712 -0.9415533403 0.9833454426 0 3.5457677714 -1.6038170606 1.2156467266 0 2.6008862888 0.4142053194 0.0507071412 0 1.3221408531 0.9418110705 -0.056247284 0 0.501930038 0.0993021084 0.7126107991 0 -1.8777136387 0.101832353 -0.0100725266 0 -3.0558003074 0.4658241257 0.6635926312 0 -2.6484033141 0.7669732527 1.9929793281 0 -0.9370822565 -1.5351909662 -1.5689937565 0 -2.6620870456 0.0719242831 -2.3050197058 0 -4.3834276076 0.4705609869 0.1994955968 0 -1.7973283781 -2.7082213226 -1.3758872029 0 -2.5283503108 -3.6481506109 -1.2026955315 0 4.7621913155 -1.028487233 -1.1707284775 0 5.9553712968 0.1284941026 -0.5855501645 0 3.790618442 1.1824673571 -1.5309785369 0 4.2608656213 1.7238792145 0.0719150477 0 5.6766929397 -1.7059596928 1.0804066792 0 5.081887507 -0.1913577877 1.7613224564 0 3.4359199203 -2.4974138388 0.5943816356 0 3.4018097354 -1.8869585696 2.2586710865 0 -3.2775383704 1.0796646797 2.813540361 0 -0.5700592308 -1.5079728536 -2.5977110821 0 -0.0614463648 -1.6191373299 -0.9258231434 0 -2.2136050177 -0.004233642 -3.297169298 0 -2.9951777556 1.0992941773 -2.159323286 0 -3.525196741 -0.6007853538 -2.2587935781 0 -3.1720795886 -4.4844321575 -1.048683764 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H15ClN6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.3702,-.9209;2.471,-.6694,.8586;1.2055,-.8884,1.2606;-.8835,.2125,.9245;-1.6319,-.2564,-1.3148;-1.3552,.6114,2.1559;-5.4917,.486,-.1376;4.9589,-.2773,-.3975;3.9205,.8508,-.4975;4.9022,-.9416,.9833;3.5458,-1.6038,1.2156;2.6009,.4142,.0507;1.3221,.9418,-.0562;.5019,.0993,.7126;-1.8777,.1018,-.0101;-3.0558,.4658,.6636;-2.6484,.767,1.993;-.9371,-1.5352,-1.569;-2.6621,.0719,-2.305;-4.3834,.4706,.1995;-1.7973,-2.7082,-1.3759;-2.5284,-3.6482,-1.2027;4.7622,-1.0285,-1.1707;5.9554,.1285,-.5856;3.7906,1.1825,-1.531;4.2609,1.7239,.0719;5.6767,-1.706,1.0804;5.0819,-.1914,1.7613;3.4359,-2.4974,.5944;3.4018,-1.887,2.2587;-3.2775,1.0797,2.8135;-.5701,-1.508,-2.5977;-.0614,-1.6191,-.9258;-2.2136,-.0042,-3.2972;-2.9952,1.0993,-2.1593;-3.5252,-.6008,-2.2588;-3.1721,-4.4844,-1.0487; 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 pyraclonil CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 1001 A 1001 1458 1133 82 82 1907.5470451353 37 37 37 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 -0.0414038520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.872461 0.000000 3.936476 1.345789 0.000000 3.332644 3.469068 2.385070 0.000000 3.643049 4.661352 3.883707 2.407137 0.000000 4.180250 4.238317 3.099676 1.377751 3.588258 0.000000 6.672921 8.107484 6.978228 4.736910 4.102976 4.731430 0.000000 4.906310 2.814484 4.148649 6.010097 6.654425 6.868652 10.481669 0.000000 3.441678 2.500215 3.672512 5.050543 5.720436 5.910305 9.426141 1.536526 0.000000 5.560651 2.449591 3.707513 5.899958 6.960315 6.553027 10.551176 1.533339 2.523726 0.000000 5.250028 1.468277 2.447628 4.796030 5.918386 5.459950 9.374103 2.521677 3.016703 1.527258 0.000000 2.791999 1.357817 2.260043 3.597903 4.497884 4.485709 8.095066 2.497902 1.494200 2.829139 2.514418 0.000000 1.732092 2.180062 2.257727 2.521597 3.427255 3.488712 6.829528 3.850850 2.637169 4.176694 3.611434 1.387443 0.000000 2.820436 2.118813 1.330708 1.406070 2.964833 2.407160 6.065943 4.608591 3.703514 4.529815 3.524005 2.223263 1.404888 0.000000 3.671381 4.501178 3.478684 1.368983 1.375151 2.285660 3.636551 6.858111 5.866700 6.931307 5.815993 4.489892 3.308590 2.486962 0.000000 4.635010 5.645541 4.510957 2.202553 2.542249 2.267212 2.564339 8.118758 7.082769 8.087832 6.940380 5.690026 4.462186 3.576896 1.405063 0.000000 4.835406 5.436736 4.257792 2.136391 3.608584 1.312663 3.564078 8.042175 7.025712 7.807069 6.677773 5.608200 4.471590 3.465506 2.246907 1.422650 0.000000 4.348292 4.272926 3.607743 3.045416 1.477436 4.319470 5.184409 6.141476 5.516993 6.400334 5.277772 4.352103 3.678047 3.154052 2.448442 3.671167 4.573427 0.000000 4.428807 6.075076 5.347349 3.689551 1.466131 4.679639 3.588248 7.863885 6.870546 8.310187 7.330802 5.776287 4.657011 4.372396 2.425473 3.020402 4.353858 2.469857 0.000000 5.689835 6.979753 5.848805 3.583555 3.223708 3.607983 1.158488 9.391249 8.341831 9.425058 8.258798 6.986126 5.730706 4.926240 2.541354 1.406415 2.512917 4.362097 3.065048 0.000000 5.750446 5.231493 4.390905 3.828478 2.458190 4.867157 5.038274 7.246632 6.792041 7.319223 6.040235 5.579338 4.979485 4.186956 3.125430 3.977159 4.914323 1.467417 3.056191 4.390262 0.000000 6.913185 6.173787 5.256041 4.704774 3.510039 5.549825 5.196775 8.250475 7.894657 8.204743 6.850007 6.662043 6.099867 5.185981 3.988490 4.548189 5.451612 2.670376 3.882262 4.729824 1.203269 0.000000 5.179624 3.081677 4.310622 6.148444 6.442176 7.153923 10.416453 1.095833 2.166376 2.160370 2.739613 2.871325 4.118020 4.792567 6.834697 8.168151 8.255279 5.735598 7.590615 9.368405 6.774282 7.746977 0.000000 5.575352 3.855257 5.196532 7.004070 7.631970 7.822634 11.461377 1.092213 2.161021 2.171535 3.471513 3.426226 4.733759 5.605898 7.854241 9.103591 9.004522 7.158277 8.787512 10.374202 8.293126 9.306849 1.762021 0.000000 3.219045 3.298597 4.331795 5.368166 5.614350 6.356019 9.412089 2.186495 1.093104 3.474039 3.920113 2.123068 2.885503 4.125823 5.967488 7.225176 7.352001 5.453280 6.593167 8.385486 6.810775 7.960654 2.441732 2.586668 0.000000 3.599801 3.090319 4.191929 5.429124 6.369404 6.092703 9.833022 2.170822 1.096554 2.889043 3.590689 2.114528 3.043708 4.144797 6.349796 7.447576 7.234926 6.350810 7.503736 8.735610 7.644695 8.750817 3.061211 2.418442 1.755997 0.000000 6.618602 3.376424 4.548930 6.836703 7.826508 7.481627 11.446417 2.177235 3.480077 1.092496 2.137654 3.875044 5.221570 5.492942 7.843871 9.008153 8.732435 7.126746 9.173725 10.330502 7.930883 8.735410 2.522477 2.493651 4.326618 3.845181 0.000000 5.618455 2.803593 3.970272 6.037297 7.385258 6.498958 10.764057 2.164020 2.745412 1.095592 2.156958 3.073805 4.327046 4.707472 7.187479 8.237649 7.792911 7.008915 8.750634 9.616113 7.968707 8.868514 3.065928 2.524498 3.793945 2.682593 1.763933 0.000000 5.711159 2.083913 2.829818 5.109759 5.860915 5.921002 9.441304 2.869181 3.554928 2.173023 1.093870 3.077400 4.088967 3.919848 5.946104 7.136386 7.044948 4.972848 7.224522 8.372993 5.595828 6.334525 2.651859 3.825607 4.264328 4.332761 2.425631 3.064124 0.000000 5.889494 2.075854 2.610968 4.954937 6.384906 5.374174 9.511414 3.474302 3.919310 2.184371 1.090318 3.288151 4.205450 3.839901 6.080777 7.055536 6.612036 5.796615 7.838070 8.390949 6.396524 7.088699 3.787927 4.321148 4.892238 4.307903 2.568299 2.438253 1.773042 0.000000 5.722232 6.318742 5.136339 3.170515 4.640716 2.084954 3.736884 8.943809 7.926404 8.622260 7.504122 6.529315 5.423259 4.433892 3.299766 2.246830 1.080235 5.614429 5.252997 2.902969 5.838699 6.248493 9.217156 9.884592 8.297244 8.047301 9.536337 8.520720 7.924057 7.329558 0.000000 4.461151 4.679466 4.292245 3.932417 2.083251 5.263591 5.852349 6.076619 5.489969 6.564345 5.611677 4.556729 4.005109 3.832848 3.316219 4.550921 5.528954 1.092569 2.637863 5.126474 2.107045 3.218902 5.540675 7.021970 5.233727 6.396062 7.251873 7.258040 5.216926 6.285207 6.580878 0.000000 4.094772 3.240298 2.630548 2.730222 2.115386 4.018261 5.877074 5.223397 4.705317 5.361158 4.195012 3.489428 3.037916 2.440265 2.664425 3.979882 4.572229 1.089703 3.394879 4.930791 2.098082 3.206114 4.865833 6.274719 4.801417 5.554604 6.079370 5.976051 3.913306 4.712417 5.622243 1.751072 0.000000 4.554296 6.297485 5.765888 4.431523 2.081273 5.554470 4.579155 7.741325 6.796803 8.356813 7.489630 5.879005 4.888770 4.843881 3.305916 4.076504 5.363719 2.638168 1.091466 4.142490 3.343077 4.214738 7.364277 8.608291 6.370117 7.500392 9.182366 8.879615 7.299127 8.120646 6.296631 2.334891 3.586500 0.000000 4.245425 6.489611 5.769959 3.841286 2.099877 4.642078 3.270456 8.262392 7.116900 8.741299 7.840995 6.055536 4.804890 4.634410 2.619720 2.893754 4.179989 3.394813 1.089801 2.808304 4.067652 4.865316 8.104415 9.139559 6.815333 7.617000 9.672985 9.070624 7.866271 8.328135 4.980912 3.587649 4.185472 1.767293 0.000000 5.464507 6.758490 5.903254 4.215831 2.143415 5.066363 3.089877 8.691930 7.787673 9.035979 7.942062 6.625171 5.543239 5.053426 2.874825 3.146161 4.551604 2.836772 1.095278 2.815587 2.864671 3.375719 8.369445 9.654676 7.565108 8.453345 9.851215 9.508463 7.758541 8.369298 5.349189 3.109774 3.848560 1.776055 1.783560 0.000000 7.954454 7.073675 6.117822 5.584981 4.507712 6.287946 5.560152 9.178087 8.892316 9.048504 7.652098 7.650650 7.115270 6.132791 4.877286 5.239318 6.091240 3.736838 4.753825 5.251407 2.269786 1.066524 8.655120 10.237380 8.990302 9.749233 9.515971 9.718775 7.093205 7.803940 6.774000 4.246093 4.230963 5.103581 5.695859 4.083108 0.000000 C15H15ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6536999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;7;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-2.1877,1.4411;2.4927,.4569,-.7991;1.2639,.5538,-1.3394;-.836,-.5081,-.9505;-1.7759,.3962,1.0726;-1.198,-1.1668,-2.1052;-5.5151,-.6769,-.2319;4.8685,.4008,.7087;3.8356,-.7089,.9583;4.9232,.7616,-.7806;3.5854,1.3249,-1.2557;2.5633,-.4311,.2256;1.2849,-.9587,.3367;.5253,-.3166,-.6555;-1.9069,-.2319,-.1437;-3.0203,-.7592,-.8194;-2.4989,-1.3193,-2.0187;-1.1167,1.7179,1.1088;-2.8834,.2538,2.0228;-4.3824,-.7025,-.4738;-1.968,2.8019,.6051;-2.6901,3.6655,.1802;4.6001,1.2909,1.2889;5.849,.0696,1.0577;3.6214,-.8218,2.0243;4.2308,-1.672,.6139;5.6962,1.5094,-.9725;5.1749,-.1289,-1.367;3.4152,2.3249,-.8464;3.5279,1.3809,-2.343;-3.0533,-1.8124,-2.8038;-.838,1.915,2.1466;-.1904,1.6895,.5354;-2.5214,.5466,3.01;-3.1937,-.7898,2.069;-3.7455,.8791,1.7668;-3.3259,4.4341,-.1973; 0.4808733 0.1690583 0.1581818 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= 1001 RedAO= T EigKep= 1.11D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 8.98D-07 NBFU= 997 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= 1116 1116 1116 1116 1116 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1369.53444423112 -1369.59746880842 -0.063024577293 -1369.59746180053 0.000007007888 -1369.59775022167 -0.000288421138 -1369.59779936086 -0.000049139187 -1369.59780468349 -0.000005322633 -1369.59780546263 -0.000000779144 -1369.59780549695 -0.000000034314 -1369.59780550829 -0.000000011343 -1369.59780550915 -0.000000000863 -1369.59780550912 0.000000000029 -1369.59780550922 -0.000000000100 -1369.59780551 12 1.364227372900e+03 -7.022270196547e+03 2.380937407362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547160515 LenY= 7545875693 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. PT12332.700S 2024-09-17T04:25:50.000 -101.56670 -14.40982 -14.40569 -14.35449 -14.34930 -14.34905 -14.31499 -10.27553 -10.24988 -10.23368 -10.23244 -10.22879 -10.22289 -10.21414 -10.21384 -10.20849 -10.19599 -10.18450 -10.18340 -10.17406 -10.17312 -10.17282 -9.48120 -7.24527 -7.23622 -7.23610 -1.08264 -1.06333 -0.96705 -0.91645 -0.89834 -0.87991 -0.84732 -0.81584 -0.80351 -0.78093 -0.77958 -0.73107 -0.72372 -0.70133 -0.67136 -0.64980 -0.63759 -0.61730 -0.58272 -0.56718 -0.55060 -0.53851 -0.52094 -0.50877 -0.50048 -0.49292 -0.49056 -0.47781 -0.46543 -0.45301 -0.44933 -0.44503 -0.43845 -0.43652 -0.42462 -0.41837 -0.41488 -0.39703 -0.38396 -0.38129 -0.37513 -0.36407 -0.35253 -0.34874 -0.34793 -0.34070 -0.33706 -0.32089 -0.31474 -0.30758 -0.29612 -0.29045 -0.28146 -0.26043 -0.24841 -0.23142 -0.03077 -0.01321 -0.00758 -0.00360 0.00592 0.00811 0.01096 0.01391 0.01938 0.02088 0.02631 0.02684 0.02919 0.03126 0.03496 0.04433 0.04532 0.04766 0.05082 0.05166 0.05492 0.06060 0.06838 0.07234 0.07298 0.07963 0.08126 0.08633 0.08745 0.09087 0.09222 0.09711 0.10153 0.10564 0.10699 0.11279 0.11499 0.11797 0.12047 0.12278 0.12461 0.12920 0.13233 0.13557 0.13952 0.14433 0.14793 0.14953 0.15538 0.15658 0.15906 0.16270 0.16489 0.16936 0.17004 0.17147 0.17382 0.17900 0.18169 0.18338 0.18441 0.18673 0.19140 0.19459 0.19663 0.19857 0.20126 0.20505 0.20660 0.20910 0.21229 0.21474 0.21670 0.22081 0.22260 0.22305 0.22488 0.22919 0.23216 0.23349 0.24016 0.24169 0.24313 0.24758 0.24794 0.25075 0.25265 0.25476 0.25942 0.26362 0.26473 0.26692 0.26917 0.27497 0.27779 0.28070 0.28366 0.28558 0.28998 0.29086 0.29608 0.29954 0.30604 0.30791 0.31156 0.31334 0.31602 0.31950 0.32217 0.32620 0.33105 0.33523 0.33682 0.34214 0.34523 0.34888 0.34942 0.35305 0.35725 0.36179 0.37096 0.37309 0.37745 0.37963 0.38396 0.39131 0.39441 0.39696 0.40144 0.40593 0.40954 0.41648 0.41820 0.42076 0.42538 0.42909 0.43668 0.44225 0.44241 0.44394 0.44971 0.45329 0.46384 0.46857 0.47531 0.47845 0.48163 0.48358 0.48440 0.49019 0.49202 0.50073 0.50793 0.51042 0.51434 0.51521 0.51863 0.52260 0.52613 0.52864 0.53462 0.53639 0.54316 0.54510 0.54979 0.55310 0.55361 0.55668 0.56519 0.56693 0.56834 0.57189 0.57383 0.58032 0.58153 0.58910 0.59078 0.59570 0.60225 0.60911 0.61051 0.61883 0.62246 0.62348 0.62675 0.63014 0.63502 0.64361 0.64526 0.65165 0.65536 0.66109 0.66374 0.66880 0.67290 0.67511 0.67727 0.68403 0.68678 0.68910 0.69073 0.69940 0.70119 0.70522 0.70952 0.71389 0.71763 0.72198 0.72729 0.73245 0.73612 0.73881 0.74594 0.74822 0.75579 0.76297 0.76377 0.77072 0.77263 0.77527 0.78219 0.78403 0.78829 0.78868 0.79157 0.80181 0.80614 0.80895 0.81785 0.82196 0.82846 0.83244 0.83700 0.84086 0.84931 0.85095 0.85615 0.86789 0.87108 0.87251 0.87353 0.87819 0.88642 0.88966 0.89897 0.90233 0.90587 0.91855 0.92524 0.92899 0.92981 0.93165 0.94326 0.94539 0.94963 0.95901 0.96173 0.97009 0.97374 0.98221 0.98432 0.99520 1.00369 1.00799 1.01006 1.01547 1.02080 1.02617 1.03252 1.04298 1.05426 1.05667 1.06368 1.07378 1.07711 1.08199 1.08929 1.09878 1.10659 1.10934 1.11418 1.11778 1.12139 1.13083 1.13256 1.13657 1.14051 1.14644 1.14964 1.15640 1.16279 1.16697 1.17206 1.17366 1.17644 1.18305 1.18758 1.18950 1.19906 1.20573 1.20901 1.21205 1.21653 1.22538 1.22689 1.23022 1.23588 1.24655 1.25377 1.25664 1.26956 1.27018 1.27600 1.28466 1.28708 1.29109 1.29316 1.30159 1.30466 1.30916 1.31615 1.32365 1.32706 1.33376 1.34182 1.34595 1.35075 1.35787 1.36187 1.36828 1.37088 1.37596 1.38617 1.38956 1.39959 1.40419 1.40714 1.41497 1.41617 1.42205 1.42970 1.43224 1.44076 1.44217 1.44849 1.45815 1.46046 1.46613 1.47395 1.48011 1.48598 1.49043 1.49375 1.49777 1.49888 1.50475 1.51159 1.52124 1.53549 1.54166 1.54356 1.54953 1.55478 1.56016 1.56512 1.56990 1.57276 1.58106 1.58449 1.59467 1.59623 1.60569 1.61169 1.61931 1.62738 1.63135 1.63369 1.63552 1.64463 1.64974 1.65725 1.66376 1.67039 1.68572 1.70026 1.70220 1.71129 1.72157 1.72789 1.73933 1.74472 1.75785 1.76182 1.77514 1.78095 1.78882 1.80116 1.80905 1.81534 1.81711 1.82404 1.83540 1.84772 1.85847 1.86183 1.86559 1.87527 1.89061 1.89217 1.90029 1.91313 1.92303 1.92919 1.92974 1.94186 1.94754 1.96669 1.97939 1.98075 1.99252 1.99727 2.01196 2.02064 2.02791 2.03808 2.04352 2.05115 2.05678 2.06736 2.07569 2.08580 2.09380 2.10148 2.11289 2.11667 2.12851 2.13744 2.15084 2.16340 2.16492 2.17319 2.17961 2.19105 2.19833 2.20531 2.21775 2.22252 2.22941 2.23614 2.24886 2.24986 2.26563 2.26614 2.28786 2.29367 2.29849 2.30488 2.32299 2.34248 2.35679 2.37078 2.38116 2.38580 2.39503 2.40057 2.40342 2.42679 2.43936 2.45657 2.46423 2.47157 2.47568 2.50805 2.51509 2.52831 2.53142 2.54136 2.55520 2.55743 2.57559 2.58080 2.58862 2.59396 2.60900 2.63395 2.63970 2.65124 2.67187 2.68188 2.68717 2.69365 2.70285 2.71933 2.72764 2.74621 2.75365 2.76387 2.76720 2.77388 2.78488 2.79775 2.80323 2.80559 2.81741 2.82248 2.82860 2.83493 2.84584 2.85340 2.86376 2.86540 2.87757 2.88292 2.89295 2.89539 2.89845 2.91889 2.93039 2.93625 2.94065 2.94882 2.96013 2.96179 2.96949 2.97220 2.98063 2.99000 2.99387 2.99675 3.00556 3.01570 3.01974 3.02866 3.03195 3.03816 3.04161 3.04786 3.04892 3.05283 3.07231 3.07386 3.07488 3.08395 3.09783 3.10070 3.10567 3.11570 3.12661 3.13174 3.13822 3.14579 3.15884 3.16644 3.17250 3.17717 3.19077 3.19517 3.20228 3.21208 3.21558 3.22564 3.23987 3.24551 3.24706 3.25512 3.25982 3.27075 3.27996 3.28395 3.29094 3.29942 3.30859 3.31393 3.31917 3.32550 3.33073 3.33783 3.35024 3.35407 3.35929 3.36702 3.37696 3.38049 3.39716 3.40611 3.41284 3.41713 3.43158 3.44136 3.45034 3.46934 3.48377 3.48983 3.50882 3.51350 3.52481 3.53025 3.55037 3.55732 3.56688 3.57870 3.59523 3.60357 3.61602 3.63410 3.64120 3.65346 3.66021 3.67150 3.68083 3.69911 3.71150 3.71581 3.72254 3.73722 3.74227 3.74572 3.75394 3.78036 3.78068 3.80086 3.80582 3.82504 3.83219 3.83451 3.84388 3.86359 3.86892 3.88949 3.89957 3.90121 3.90699 3.93633 3.93769 3.96375 3.97192 3.97616 3.99237 4.00206 4.02316 4.03388 4.04109 4.05245 4.05789 4.07226 4.08207 4.09739 4.11055 4.12239 4.13078 4.14282 4.15256 4.15748 4.18590 4.19344 4.20518 4.20676 4.22201 4.23795 4.24173 4.24934 4.25683 4.27796 4.28247 4.29312 4.29857 4.30986 4.31809 4.33309 4.33876 4.34120 4.34997 4.35162 4.36313 4.36899 4.38465 4.39564 4.40092 4.40415 4.40743 4.41068 4.42309 4.43142 4.43455 4.44494 4.45531 4.46119 4.47271 4.49708 4.50804 4.51609 4.52904 4.53797 4.54909 4.55558 4.55841 4.57145 4.58578 4.59656 4.60357 4.60749 4.61597 4.61942 4.63471 4.64764 4.66066 4.66960 4.68216 4.68668 4.69729 4.70551 4.71302 4.71908 4.72931 4.74358 4.75457 4.76516 4.78315 4.79165 4.79820 4.82007 4.82674 4.86346 4.88181 4.90853 4.92893 4.93663 4.94935 4.98257 4.99669 5.01477 5.04131 5.06275 5.08426 5.08655 5.12100 5.15137 5.16333 5.18676 5.21358 5.22084 5.23000 5.24188 5.26506 5.31939 5.32926 5.40741 5.41479 5.45907 5.47966 5.51418 5.55402 5.58812 5.61310 5.66314 5.67895 5.70873 5.74370 5.76454 5.79288 5.80127 5.81026 5.82086 5.83036 5.84634 5.86943 5.87046 5.89433 5.90303 5.94946 5.99679 6.03149 6.03639 6.05947 6.07953 6.13490 6.16655 6.31071 6.39251 6.43965 6.57846 6.72579 6.73963 6.80157 7.02534 7.02855 7.04518 7.11006 7.13769 7.14802 7.15748 7.18533 7.21935 7.22583 7.23250 7.24599 7.26515 7.28529 7.30496 7.32200 7.33236 7.35549 7.36753 7.38193 7.39013 7.39581 7.39965 7.44385 7.45090 7.47254 7.47494 7.49496 7.49601 7.52707 7.54247 7.56641 7.60050 7.61485 7.62155 7.64509 7.64778 7.67204 7.69207 7.70497 7.71312 7.75775 7.75943 7.80089 7.82653 7.83548 7.86827 7.90182 7.97244 7.98390 7.99009 7.99708 8.05199 8.06488 8.08927 8.11511 8.15396 8.17440 8.22004 8.23000 8.28440 8.29664 8.32148 8.34826 8.38159 8.44220 8.45531 8.48796 8.52574 8.53613 8.55988 8.62796 8.69411 8.71864 8.86435 10.18932 10.20463 10.21447 10.22370 10.22843 10.47921 10.50894 10.52001 10.52994 10.59305 10.59839 10.67141 10.68331 10.76409 10.78386 10.83065 10.84827 10.86431 10.89252 10.92818 10.95583 10.99179 11.09821 11.12609 11.19216 11.30404 11.37371 11.50714 11.55755 12.18448 12.23467 24.02494 24.30747 24.38670 24.44852 24.50564 24.52119 24.65764 24.66737 24.89194 25.21396 25.29732 25.32420 25.42242 25.53284 26.31114 27.03009 27.17547 28.64582 36.09539 36.15354 36.22239 36.24554 36.27315 37.06478 216.23155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.550987 -0.665119 -0.726258 -0.390352 -0.403352 -0.791073 -1.145168 -0.333724 0.088241 -0.335498 0.078169 0.503027 0.568945 0.364058 0.474011 1.165342 -0.193621 -0.560361 -0.227271 0.487533 0.144658 -0.368978 0.184742 0.140400 0.165191 0.187656 0.152737 0.177932 0.170332 0.165646 0.200073 0.198194 0.307084 0.159271 0.185278 0.168196 0.255044 -0.00000 11.2266 3.2537 3.6976 12.2595 -141.8685 -133.1937 -135.0404 -1.6352 -1.9694 0.5315 -5.1676 3.5072 1.6605 -1.6352 -1.9694 0.5315 446.2846 19.8424 32.4281 -3.8973 54.0000 -8.3389 -3.4701 -1.4823 -5.9719 -7.7242 -8287.4969 -1684.8003 -1249.4249 -184.0816 -50.0777 -101.1463 -67.7955 -10.5641 -3.3274 -1329.6310 -1281.1354 -510.4980 -29.6629 33.1473 43.0783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-17T00:00:00.000 0 Single Point pyraclonil CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.5978055 RMSD=3.901e-09 Dipole=4.5527101,-0.9071806,-1.3091145 Quadrupole=-4.1032457,2.4007253,1.7025204,0.7671366,1.2071373,0.7245687 PG=C01 [X(C15H15Cl1N6)] 0 0.8615850076 2.3702421703 -0.9208948266 0 2.4709963314 -0.6693533721 0.8586025405 0 1.2054740386 -0.8883554086 1.2606467659 0 -0.8834735399 0.2124801777 0.9244637789 0 -1.6319232439 -0.2563631798 -1.3148032923 0 -1.3552152754 0.6114223659 2.1559277411 0 -5.4916701156 0.48595767 -0.137634733 0 4.9589399907 -0.2773246664 -0.3974914596 0 3.9205297163 0.8507733512 -0.4975478963 0 4.9022190712 -0.9415533403 0.9833454426 0 3.5457677714 -1.6038170606 1.2156467266 0 2.6008862888 0.4142053194 0.0507071412 0 1.3221408531 0.9418110705 -0.056247284 0 0.501930038 0.0993021084 0.7126107991 0 -1.8777136387 0.101832353 -0.0100725266 0 -3.0558003074 0.4658241257 0.6635926312 0 -2.6484033141 0.7669732527 1.9929793281 0 -0.9370822565 -1.5351909662 -1.5689937565 0 -2.6620870456 0.0719242831 -2.3050197058 0 -4.3834276076 0.4705609869 0.1994955968 0 -1.7973283781 -2.7082213226 -1.3758872029 0 -2.5283503108 -3.6481506109 -1.2026955315 0 4.7621913155 -1.028487233 -1.1707284775 0 5.9553712968 0.1284941026 -0.5855501645 0 3.790618442 1.1824673571 -1.5309785369 0 4.2608656213 1.7238792145 0.0719150477 0 5.6766929397 -1.7059596928 1.0804066792 0 5.081887507 -0.1913577877 1.7613224564 0 3.4359199203 -2.4974138388 0.5943816356 0 3.4018097354 -1.8869585696 2.2586710865 0 -3.2775383704 1.0796646797 2.813540361 0 -0.5700592308 -1.5079728536 -2.5977110821 0 -0.0614463648 -1.6191373299 -0.9258231434 0 -2.2136050177 -0.004233642 -3.297169298 0 -2.9951777556 1.0992941773 -2.159323286 0 -3.525196741 -0.6007853538 -2.2587935781 0 -3.1720795886 -4.4844321575 -1.048683764