Gaussian 16 GINC-CIBELES2-327 APULGAR Optimization dimoxystrobin CONF2 octanol EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 87 87 660 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H22N2O3)] C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.21489999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0768,-.5221,-1.6756;.4545,.0447,2.0382;-3.0793,-.9473,-.6667;-.4287,-.8508,1.561;-2.1738,-2.6063,.5867;-1.0905,1.5146,-.9362;-.6409,.6261,-2.0693;-1.3872,1.045,.3451;1.3236,-.3962,-1.159;1.9427,-1.6031,-.799;1.9691,.818,-.9734;-1.2477,2.8713,-1.2061;3.2403,.8707,-.3978;-1.8188,1.94,1.323;3.2055,-1.531,-.2331;-1.2685,-.38,.7312;3.8512,-.3166,-.0238;-1.697,3.7527,-.2366;-1.9821,3.2851,1.0378;1.2581,-2.9168,-1.0231;3.9065,2.1981,-.1871;-2.26,-1.3478,.1499;-3.0045,-3.6896,.1262;1.351,-.5745,2.9468;-1.513,.2453,-2.6034;-.0654,1.2162,-2.7907;1.4976,1.75,-1.2588;-1.0075,3.2427,-2.1957;-2.047,1.574,2.3164;3.7003,-2.4511,.0563;4.8362,-.3024,.4268;-1.8145,4.8022,-.4736;-2.3253,3.963,1.8083;1.0711,-3.1052,-2.0828;1.87,-3.7369,-.6478;.2929,-2.9693,-.5168;3.3233,2.834,.4819;4.8987,2.0835,.2483;4.0182,2.7437,-1.1259;-1.4574,-2.8159,1.2655;-2.3987,-4.4718,-.3329;-3.7163,-3.3315,-.6118;-3.5616,-4.1288,.9543;1.8409,-1.4426,2.5025;.8435,-.8762,3.8661;2.1029,.1751,3.1847; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605245/Gau-6425.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605245/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octanol/ #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 dimoxystrobin CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 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 -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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4101 1.3554 1.3452 1.4187 1.2241 1.271 1.335 1.4408 1.0089 1.5085 1.3965 1.3921 1.0912 1.0954 1.3942 1.4812 1.4034 1.3876 1.3857 1.4982 1.3965 1.0827 1.3852 1.084 1.3866 1.5 1.3846 1.083 1.3912 1.0841 1.5026 1.0833 1.3871 1.0824 1.0821 1.0925 1.0898 1.0912 1.0918 1.0896 1.0916 1.0906 1.086 1.0905 1.0913 1.0925 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 119.935 110.5768 114.7596 124.5392 117.5091 117.9235 123.6709 117.519 118.7879 114.9348 105.0292 110.7998 109.5766 109.5099 106.5843 119.5696 123.0721 117.3582 115.0718 124.0635 120.8625 117.5183 120.9366 121.5451 120.7712 121.024 118.2005 121.4013 119.0691 119.5289 118.6797 119.7037 121.6144 121.0416 119.4494 119.4998 121.9959 118.7383 119.2655 125.4146 116.7484 117.7693 120.1575 120.1027 119.7386 119.6851 119.9312 120.381 119.5023 119.9549 120.5423 111.9942 110.5932 112.1502 107.4816 106.8755 107.4951 111.3598 111.5554 111.5302 107.6303 106.8908 107.6405 124.7481 119.2796 115.9712 110.7024 110.3159 110.7682 108.3327 108.3397 108.2989 111.724 111.4646 106.0178 109.3589 109.0727 109.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -69.3418 170.1656 55.449 179.8615 0.3995 -179.667 54.1601 -68.5292 172.8677 -4.1953 178.875 2.2309 -178.1513 -179.7444 -0.1266 119.0189 -0.8795 -120.7782 -58.9983 -178.8967 61.2045 -29.6963 88.2634 -155.1601 152.0383 -90.002 26.5745 -178.862 1.048 -0.6173 179.2927 177.9544 -2.3678 -0.3984 179.2793 1.2001 -179.9123 -178.715 0.1726 113.0069 -70.0918 -67.0813 109.8201 -178.3658 1.714 1.1149 -178.8052 178.0888 -1.144 -1.3435 179.4238 -0.0829 179.7454 179.8367 -0.335 62.3882 -177.7534 -57.7739 -117.5287 2.3297 122.3093 0.4993 -178.9682 179.7533 0.2857 0.8502 -179.7484 -178.8261 0.5753 0.5253 -179.8672 179.9822 -0.4103 60.9987 -178.7259 -58.3203 -118.4528 1.8226 122.2282 -0.7513 179.529 -179.6383 0.6419 -0.7395 179.6516 179.433 -0.1759 -179.0951 1.265 3.7326 -175.9073 -0.2709 179.4471 -179.6696 0.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 684 A 660 A 1040 684 2192.9273589257 46 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= 660 RedAO= T EigKep= 1.40D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 7.86D-07 NBFU= 655 Berny optimization. local minimum Step number 38 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00248 0.00282 0.00476 0.00593 0.00931 0.00977 0.01212 0.01485 0.01575 0.01662 0.01787 0.01969 0.02146 0.02161 0.02195 0.02209 0.02218 0.02233 0.02237 0.02241 0.02254 0.02264 0.02271 0.02279 0.02284 0.02397 0.02517 0.03496 0.03860 0.04074 0.05094 0.06130 0.07158 0.07189 0.07249 0.07258 0.07527 0.07733 0.07922 0.10265 0.10823 0.11087 0.12190 0.14638 0.15543 0.15857 0.15963 0.15983 0.15995 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16020 0.16041 0.16060 0.16108 0.16182 0.16215 0.16285 0.16505 0.17792 0.19881 0.21999 0.22140 0.22559 0.23188 0.23858 0.24164 0.24285 0.24730 0.24846 0.24930 0.25145 0.25431 0.25603 0.25996 0.27144 0.31176 0.31487 0.32438 0.32704 0.33097 0.34337 0.34517 0.34524 0.34608 0.34623 0.34660 0.34715 0.34761 0.34787 0.34826 0.34873 0.35087 0.35150 0.35290 0.35515 0.35546 0.35602 0.35622 0.35692 0.35734 0.35834 0.36674 0.39221 0.40218 0.41474 0.42298 0.42764 0.42860 0.43310 0.43600 0.45959 0.46203 0.46881 0.47234 0.47454 0.47622 0.47821 0.48519 0.49135 0.50163 0.54084 0.59656 0.64333 0.82087 0.94290 1.08254 -6.07118474e-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 R40 R41 R42 R43 R44 R45 R46 R47 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 A72 A73 A74 A75 A76 A77 A78 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 D92 D93 D94 D95 2.70512 2.59642 2.60754 2.71541 2.33593 2.42068 2.53611 2.74891 1.90955 2.86550 2.65182 2.64270 2.06273 2.06841 2.64653 2.81316 2.66256 2.63158 2.63064 2.84402 2.64993 2.04470 2.63008 2.05137 2.63344 2.85083 2.62821 2.04867 2.64217 2.05189 2.85725 2.05048 2.63452 2.04937 2.04881 2.06943 2.06390 2.06599 2.06952 2.06430 2.06944 2.06711 2.06512 2.05871 2.06369 2.06695 2.05979 2.09699 1.91788 1.99123 2.12915 2.05941 2.09029 2.15578 2.05420 2.07288 2.01420 1.81246 1.91852 1.90789 1.91856 1.88590 2.08934 2.14252 2.05132 2.00325 2.16509 2.11472 2.04904 2.10089 2.13325 2.10558 2.10468 2.07256 2.11729 2.07787 2.08801 2.07013 2.08779 2.12520 2.11030 2.07835 2.09451 2.12702 2.07148 2.08468 2.18707 2.02803 2.06787 2.09974 2.09325 2.09019 2.09019 2.09286 2.10008 2.08618 2.09385 2.10313 1.94115 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0.00006 0.00008 0.00004 0.00010 0.00011 0.00008 0.00003 -0.00007 -0.00000 -0.00011 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00009 0.00010 0.00010 0.00012 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00001 -0.00003 -0.00003 -0.00004 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00030 -0.00028 -0.00029 -0.00031 -0.00030 -0.00031 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 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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0.00001 0.00009 0.00011 0.00004 0.00008 -0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00003 0.00005 -0.00000 0.00000 0.00001 0.00002 -0.00016 -0.00016 -0.00015 -0.00018 -0.00017 -0.00017 -0.00001 -0.00004 -0.00003 -0.00005 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00042 -0.00040 -0.00041 -0.00044 -0.00043 -0.00044 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 2.70510 2.59644 2.60753 2.71541 2.33593 2.42068 2.53612 2.74891 1.90956 2.86551 2.65181 2.64272 2.06274 2.06842 2.64654 2.81316 2.66256 2.63158 2.63064 2.84402 2.64993 2.04470 2.63008 2.05137 2.63344 2.85083 2.62821 2.04867 2.64217 2.05189 2.85726 2.05048 2.63453 2.04937 2.04881 2.06943 2.06390 2.06599 2.06952 2.06430 2.06944 2.06712 2.06512 2.05871 2.06368 2.06695 2.05979 2.09699 1.91788 1.99121 2.12922 2.05939 2.09023 2.15581 2.05417 2.07287 2.01422 1.81247 1.91852 1.90787 1.91856 1.88588 2.08935 2.14250 2.05132 2.00325 2.16508 2.11473 2.04904 2.10087 2.13327 2.10558 2.10468 2.07256 2.11729 2.07787 2.08801 2.07013 2.08778 2.12520 2.11029 2.07835 2.09452 2.12701 2.07149 2.08467 2.18708 2.02807 2.06782 2.09974 2.09325 2.09019 2.09019 2.09286 2.10008 2.08618 2.09386 2.10313 1.94114 1.93335 1.94400 1.88958 1.85995 1.89319 1.93602 1.94500 1.94065 1.88543 1.86901 1.88482 2.15123 2.09431 2.03765 1.93691 1.93440 1.89313 1.89242 1.90393 1.90262 1.92860 1.92951 1.83483 1.92908 1.91879 1.92100 -1.23109 2.96441 0.95042 -3.09788 0.06072 -3.04287 1.04319 -1.09806 3.11262 -0.05294 3.11146 0.06222 -3.08007 3.10342 -0.03887 1.06154 -1.04225 -3.13039 -1.97793 2.20146 0.11333 -0.52217 1.51227 -2.70366 2.64748 -1.60127 0.46599 -3.11943 0.02735 -0.00618 3.14060 3.10417 -0.04299 -0.01074 3.12528 0.01829 -3.13130 -3.12822 0.00537 1.96930 -1.19557 -1.16722 1.95110 -3.11266 0.03067 0.01247 -3.12739 3.10524 -0.00689 -0.01831 -3.13044 0.00118 3.13866 3.14100 -0.00470 1.05128 -3.12958 -1.02076 -2.08850 0.01383 2.12265 0.00998 -3.11908 3.12265 -0.00641 0.01574 -3.13766 -3.12025 0.00954 0.00352 -3.13662 3.13229 -0.00785 1.03986 3.14134 -1.03800 -2.08879 0.01269 2.11653 -0.01337 3.13406 3.13630 0.00054 -0.00918 3.13096 3.13656 -0.00648 -3.13588 0.00638 0.02688 -3.11404 -0.00357 3.13215 -3.13331 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000773 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.674467e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4315 1.374 1.3798 1.4369 1.2361 1.281 1.3421 1.4547 1.0105 1.5164 1.4033 1.3985 1.0916 1.0946 1.4005 1.4887 1.409 1.3926 1.3921 1.505 1.4023 1.082 1.3918 1.0855 1.3936 1.5086 1.3908 1.0841 1.3982 1.0858 1.512 1.0851 1.3941 1.0845 1.0842 1.0951 1.0922 1.0933 1.0951 1.0924 1.0951 1.0939 1.0928 1.0894 1.0921 1.0938 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.1489 109.8862 114.0888 121.9913 117.9955 119.7649 123.517 117.6968 118.7673 115.4051 103.8463 109.9231 109.314 109.9252 108.054 119.7103 122.7571 117.532 114.7779 124.0503 121.1646 117.4016 120.3719 122.2265 120.641 120.5893 118.7488 121.3116 119.0532 119.6344 118.6096 119.6215 121.7648 120.911 119.0809 120.0065 121.8691 118.6872 119.4433 125.3099 116.1973 118.4804 120.3062 119.9344 119.7593 119.7589 119.9121 120.3255 119.5295 119.969 120.5006 111.2199 110.7724 111.3837 108.2644 106.5671 108.4712 110.9257 111.44 111.1913 108.0267 107.0863 107.9925 123.2538 119.9968 116.7493 110.9755 110.8333 108.4694 108.4268 109.0872 109.0128 110.5011 110.5528 105.1288 110.5272 109.9377 110.0659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 -70.5314 169.8531 54.4588 -177.4988 3.4741 -174.3523 59.7538 -62.93 178.3227 -3.0346 178.2741 3.5508 -176.4891 177.8093 -2.2306 60.8263 -59.7105 -179.3535 -113.3332 126.13 6.4869 -29.9238 86.6399 -154.9129 151.6815 -91.7548 26.6923 -178.7319 1.5712 -0.3533 179.9497 177.857 -2.4621 -0.6162 179.0647 1.0485 -179.4109 -179.2389 0.3018 112.8299 -68.506 -66.8733 111.7909 -178.342 1.7581 0.716 -179.1839 177.9169 -0.3961 -1.0508 -179.3638 0.0678 179.8315 179.9657 -0.2706 60.2431 -179.3028 -58.4767 -119.6519 0.8023 121.6283 0.5724 -178.708 178.916 -0.3644 0.9018 -179.7752 -178.7772 0.5457 0.2024 -179.716 179.4667 -0.4518 59.6036 180.0082 -59.4494 -119.6533 0.7513 121.2936 -0.7672 179.5682 179.6964 0.0319 -0.5273 179.3913 179.7107 -0.3707 -179.6723 0.3662 1.5426 -178.4189 -0.2036 179.459 -179.5238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543795034 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0768,-.5221,-1.6756;.4545,.0447,2.0382;-3.0793,-.9473,-.6667;-.4287,-.8508,1.561;-2.1738,-2.6063,.5867;-1.0905,1.5146,-.9362;-.6409,.6261,-2.0693;-1.3871,1.045,.3451;1.3236,-.3962,-1.159;1.9427,-1.6031,-.799;1.9691,.818,-.9734;-1.2477,2.8713,-1.2061;3.2403,.8707,-.3978;-1.8188,1.94,1.323;3.2055,-1.531,-.2331;-1.2685,-.38,.7312;3.8512,-.3166,-.0238;-1.697,3.7527,-.2365;-1.9821,3.2851,1.0378;1.2581,-2.9168,-1.0231;3.9065,2.1981,-.1871;-2.26,-1.3478,.1498;-3.0045,-3.6896,.1262;1.351,-.5745,2.9468;-1.513,.2453,-2.6034;-.0654,1.2162,-2.7907;1.4976,1.75,-1.2588;-1.0075,3.2427,-2.1957;-2.047,1.574,2.3164;3.7003,-2.4511,.0563;4.8362,-.3024,.4268;-1.8145,4.8022,-.4735;-2.3253,3.963,1.8083;1.071,-3.1052,-2.0828;1.87,-3.7369,-.6478;.2929,-2.9693,-.5168;3.3233,2.834,.4819;4.8987,2.0834,.2483;4.0182,2.7437,-1.1259;-1.4574,-2.8159,1.2655;-2.3987,-4.4718,-.3329;-3.7163,-3.3315,-.6118;-3.5616,-4.1288,.9543;1.8409,-1.4426,2.5025;.8435,-.8762,3.8661;2.1029,.1751,3.1847; 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4.292174 2.474534 9.132583 8.589144 2.491972 0.000000 2.751718 5.353588 4.849984 4.622241 4.188974 5.221736 4.061820 5.430595 2.849501 2.158074 4.163489 6.456984 4.840142 6.782961 3.256927 4.610440 4.463679 7.628537 7.770602 1.095096 6.321667 4.361445 4.559401 5.703839 4.191037 4.448117 4.919351 6.646429 7.194356 3.492412 5.353770 8.570120 8.794061 0.000000 3.824857 5.077827 5.717987 4.471409 4.394177 6.113155 5.253497 5.993551 3.433298 2.150283 4.589875 7.402197 4.845861 7.199416 2.639365 4.931647 4.035563 8.409508 8.321177 1.092167 6.333918 4.893525 4.892997 4.976653 5.567601 5.717828 5.547285 7.751625 7.396730 2.379254 4.704430 9.399470 9.256862 1.772496 0.000000 2.705592 4.101434 3.963315 3.162072 2.714914 4.769773 4.044489 4.523995 2.839619 2.158721 4.164522 6.139258 4.846055 5.755038 3.268266 3.365508 4.472886 7.094649 6.931793 1.093273 6.323518 3.131451 3.377165 4.418441 4.228426 4.767746 4.911839 6.607543 5.950432 3.508197 5.363438 8.128657 7.872212 1.754206 1.773325 0.000000 5.156356 4.231807 7.554464 5.328238 7.692637 4.854730 5.238030 5.058166 4.139897 4.833637 2.827241 4.928168 2.157622 5.314167 4.445189 5.598208 3.253293 5.215248 5.401516 6.309705 1.095143 6.966314 9.039745 4.490666 6.327757 5.027475 2.739231 5.171840 5.821424 5.341138 3.506578 5.656684 5.962423 6.847095 6.859799 6.616265 0.000000 5.841922 5.214832 8.631496 6.230628 8.471211 6.186458 6.228179 6.422483 4.588716 4.862639 3.429866 6.427805 2.161918 6.864615 4.041428 6.686661 2.646880 6.890452 7.098224 6.346968 1.092379 7.947542 9.747821 5.079951 7.302283 5.935534 3.755342 6.558007 7.311642 4.718475 2.405572 7.351519 7.697997 6.884230 6.668523 6.889206 1.770043 0.000000 5.183585 5.464264 8.055327 6.315239 8.336968 5.290939 5.245468 5.879966 4.155025 4.849823 2.830287 5.302242 2.160900 6.407890 4.459749 6.428453 3.265350 5.903608 6.430892 6.326247 1.095101 7.603562 9.553683 5.776727 6.296701 4.714889 2.744793 5.200594 7.086283 5.356355 3.519955 6.252751 7.123076 6.631780 6.879576 6.859463 1.761624 1.769625 0.000000 3.958090 3.598127 3.151037 2.273702 1.010493 4.887846 4.827453 4.016796 4.354988 4.120699 5.414745 6.238148 6.155569 4.855640 5.043906 2.538916 5.982155 6.806103 6.214756 3.522182 7.441676 2.023697 2.143968 4.034461 4.875498 5.837909 5.911861 7.009906 4.656523 5.308630 6.812423 7.889145 6.960900 4.155138 3.955298 2.464044 7.383570 8.047614 8.118581 0.000000 4.355292 5.972735 2.860881 4.628890 2.109926 5.585464 4.996893 5.257346 5.318061 5.208925 6.609808 6.863245 7.642791 6.329692 6.458341 4.171094 7.563959 7.706269 7.474879 4.120312 9.021603 2.782958 1.093868 6.656156 4.462709 5.925417 6.975775 7.359265 6.436355 6.724400 8.518694 8.710506 8.340185 4.010814 4.662722 3.226742 9.121704 9.759834 9.435676 2.834595 0.000000 5.351106 6.048598 2.804923 4.684915 2.107373 5.911341 5.757883 5.263956 6.308959 6.337221 7.453931 7.098150 8.490132 6.009521 7.518957 4.199180 8.505950 7.657199 7.175173 5.445813 9.762490 2.773202 1.092816 6.781171 5.237868 6.797689 7.702761 7.765085 5.888324 7.824027 9.438987 8.650774 7.875337 5.556070 5.974476 4.408748 9.674282 10.518681 10.255022 2.892755 1.773839 0.000000 5.368803 5.900366 3.850432 4.551579 2.075322 6.516654 6.178453 5.844210 6.044077 5.679035 7.292009 7.845761 8.123010 6.716987 6.706904 4.501506 7.852284 8.507918 8.008821 4.566740 9.501228 3.319570 1.089423 6.292695 5.850169 7.171810 7.779711 8.501745 6.541450 6.786897 8.687643 9.560872 8.754451 4.810450 4.809282 3.561426 9.542558 10.118679 10.087673 2.309242 1.778417 1.776737 0.000000 4.491557 2.087225 5.909819 2.575123 4.688531 5.296696 5.467367 4.571009 3.656228 3.216445 3.874154 6.352807 3.676309 5.114589 2.958835 3.747278 3.210878 6.764754 6.214227 3.908378 4.658746 4.767119 5.976664 1.092056 6.221923 6.045227 4.639325 7.070665 4.967487 3.241740 3.636502 7.720732 6.843785 4.954393 4.039297 3.777992 4.618036 4.878123 5.641768 3.899406 6.383409 6.758291 6.041915 0.000000 5.532216 2.089182 6.019380 2.601630 4.756108 5.730546 6.273464 4.644441 4.993571 4.793813 5.160589 6.701720 5.117210 4.757087 4.737572 3.821770 4.899718 6.790244 5.907168 5.281729 5.857314 4.857439 6.073023 1.093783 6.932671 7.000784 5.681982 7.598212 4.243294 5.002260 5.265636 7.737236 6.310547 6.308886 5.458245 4.837224 5.512121 6.105965 6.857014 3.950572 6.739996 6.638195 6.107927 1.796284 0.000000 5.360018 2.017525 6.612948 3.212442 5.784286 5.399274 5.976754 4.599556 4.517585 4.524631 4.217270 6.147376 3.862560 4.686627 4.180091 4.240030 3.837542 6.228586 5.552086 5.479659 4.292013 5.570110 7.187703 1.089993 6.846651 6.465259 4.683659 6.930797 4.456925 4.641657 4.080074 7.061300 5.968689 6.451338 5.743718 5.329989 3.878789 4.463722 5.332141 5.103350 7.674112 7.806715 7.374857 1.786750 1.789566 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-.5442,-1.633;.3028,.125,2.1215;-3.1992,-.554,-.8074;-.6659,-.7023,1.5914;-2.5219,-2.2914,.4854;-.8911,1.6781,-.9885;-.51,.7007,-2.0834;-1.3165,1.2832,.2892;1.2888,-.5865,-1.0734;1.7349,-1.8756,-.7207;2.0764,.5378,-.839;-.8433,3.0428,-1.2899;3.3304,.4162,-.2232;-1.6748,2.2544,1.2324;2.9847,-1.9781,-.1164;-1.4021,-.1439,.7043;3.7761,-.8538,.1379;-1.2196,4.0035,-.3558;-1.6361,3.6078,.9144;.8767,-3.0803,-.9988;4.1518,1.6525,.0461;-2.454,-1.0197,.062;-3.4393,-3.2527,-.1064;1.1553,-.6232,3.0037;-1.4056,.4096,-2.6352;.1809,1.1779,-2.7855;1.7204,1.5245,-1.1042;-.5004,3.3541,-2.2717;-1.9927,1.9382,2.2195;3.3478,-2.9615,.1666;4.741,-.9723,.6199;-1.1771,5.0557,-.6151;-1.9235,4.3464,1.6542;.6749,-3.1844,-2.0701;1.3664,-3.993,-.6525;-.0953,-2.9999,-.5049;3.6117,2.3465,.6987;5.1004,1.4045,.5277;4.3739,2.1901,-.8817;-1.8512,-2.5977,1.1764;-3.2282,-3.3916,-1.1706;-4.4743,-2.9184,-.0002;-3.3197,-4.2057,.4079;1.642,-1.4388,2.4646;.5842,-1.0113,3.852;1.9022,.0907,3.3509; 0.2901474 0.2472555 0.1821739 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 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= 660 RedAO= T EigKep= 1.48D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.55D-07 NBFU= 655 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 9.34201255e-01 -4.68249937e-01 1.18819957e+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 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 -0.006332023 -0.010140407 -0.003501200 0.009307152 0.015726432 0.002999149 -0.012817510 0.004302948 -0.012501549 -0.005130604 -0.017265057 0.001400146 0.001824210 -0.005515307 0.003425942 -0.000582758 0.000426784 -0.002021789 -0.005193109 0.007584161 -0.006649559 0.001372974 -0.000558838 0.000631149 0.007603784 0.000004083 0.002122827 -0.000367347 -0.002725408 0.000235694 -0.000837571 0.005535560 -0.001677851 0.000887799 0.002111822 -0.004150076 0.000515587 0.001958532 -0.000033591 -0.001893562 -0.000847665 0.005030695 0.002503099 -0.003718817 0.001573820 -0.006806818 0.003612917 -0.005063755 0.004104995 -0.000532564 0.001827793 -0.000460387 0.004745336 -0.001428427 -0.001444404 0.002835602 0.003569153 -0.001373340 -0.004125733 0.000536928 0.002207366 0.002957980 0.000834875 0.008121038 0.000330193 0.006633100 -0.004409863 -0.005541500 -0.002259049 0.009186601 -0.004096370 0.008111218 -0.000902962 -0.001548139 0.001116464 0.001424278 -0.000615114 0.000178637 -0.000628834 -0.000854134 0.000396604 0.000322214 0.000374471 -0.001111784 0.000430903 -0.001079303 0.000766966 0.000423734 -0.001207253 0.000256100 0.001131768 0.000233244 0.000698054 -0.000137593 0.001553662 -0.000325275 -0.000533730 0.000957771 0.001089682 -0.000889950 0.000951591 -0.001977716 0.001538040 -0.001145169 0.000600396 -0.001764173 0.001432495 0.000085488 -0.001755957 0.001054697 0.001359178 0.001809662 -0.000485437 0.000806540 -0.000129246 0.000935843 -0.002283767 0.002207543 0.000866727 0.001184848 0.001727779 -0.001407093 -0.000949481 -0.000614788 0.002028337 -0.001169997 -0.000988667 -0.000731010 0.002053950 -0.000523714 -0.000327625 -0.002472981 -0.002606176 0.000039541 0.000587356 0.000474561 0.001907215 -0.000534904 0.017265057 0.003938127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1072.76384350871 -1072.76384511015 -0.000001601443 -1072.76384510700 0.000000003150 -1072.76384513183 -0.000000024825 -1072.76384513256 -0.000000000737 -1072.76384513271 -0.000000000143 -1072.76384513296 -0.000000000250 -1072.76384513278 0.000000000171 -1072.76384513 8 1.068177994770e+03 -6.859461662987e+03 2.539500981806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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) PT465523.800S Mon May 2 02:32:03 2022 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.013143 0.268695 -0.434072 -0.425683 -0.195623 0.781301 -0.664997 0.323989 -0.052615 0.382137 -0.147526 -0.146437 0.123386 -0.300826 -0.386231 0.185057 -0.495331 -0.393633 -0.336583 -0.495572 -0.452557 -0.425391 -0.245712 -0.278311 0.230974 0.184420 0.170514 0.145663 0.151128 0.139514 0.136207 0.158258 0.158995 0.175833 0.156128 0.169340 0.169972 0.152011 0.170053 0.313132 0.174223 0.177100 0.169280 0.171234 0.169641 0.182057 -0.00000 -19.17999 -19.15538 -19.10141 -14.38116 -14.34219 -10.28509 -10.23135 -10.23023 -10.22863 -10.21189 -10.19698 -10.19630 -10.19389 -10.18125 -10.17942 -10.17897 -10.17784 -10.17672 -10.17591 -10.16817 -10.16462 -10.16122 -10.15840 -10.15750 -1.10905 -1.06855 -1.04977 -0.93366 -0.89777 -0.86524 -0.85689 -0.79235 -0.77546 -0.76338 -0.74257 -0.72929 -0.71572 -0.69700 -0.68580 -0.65076 -0.64129 -0.61301 -0.60602 -0.59235 -0.58048 -0.57083 -0.53659 -0.53516 -0.51290 -0.49520 -0.49265 -0.48139 -0.47252 -0.46897 -0.46445 -0.45685 -0.45419 -0.44921 -0.44498 -0.43329 -0.42161 -0.41773 -0.41571 -0.40890 -0.40339 -0.39768 -0.39576 -0.39356 -0.38977 -0.38174 -0.37557 -0.37164 -0.36707 -0.36111 -0.35549 -0.34989 -0.34339 -0.32455 -0.31877 -0.30022 -0.27736 -0.27692 -0.26667 -0.25668 -0.25538 -0.23900 -0.22144 -0.05982 -0.02351 -0.02034 -0.00858 0.00096 0.00440 0.01184 0.01560 0.02088 0.02800 0.03312 0.03402 0.03523 0.03988 0.04901 0.04945 0.05501 0.05644 0.05669 0.06315 0.06441 0.06622 0.06684 0.07306 0.07919 0.08448 0.08496 0.09115 0.09304 0.09520 0.09756 0.10337 0.10453 0.10706 0.11177 0.11491 0.11753 0.12375 0.12573 0.12680 0.13240 0.13518 0.13739 0.14011 0.14118 0.14719 0.14991 0.15455 0.15591 0.15758 0.16260 0.16501 0.16913 0.17174 0.17279 0.17522 0.17744 0.17849 0.18068 0.18414 0.18874 0.18926 0.19385 0.19604 0.19865 0.20011 0.20315 0.20772 0.21027 0.21339 0.21673 0.22029 0.22231 0.22284 0.22357 0.22588 0.22756 0.23000 0.23243 0.23632 0.23783 0.24211 0.24339 0.24760 0.24953 0.25206 0.25737 0.25888 0.26196 0.26281 0.26489 0.27061 0.27287 0.27590 0.27795 0.28349 0.28555 0.28773 0.28860 0.29251 0.29718 0.29768 0.30194 0.30513 0.31198 0.31626 0.32043 0.32265 0.32551 0.32611 0.33145 0.33674 0.33708 0.33877 0.33989 0.34525 0.34822 0.35381 0.35695 0.36132 0.36632 0.37323 0.37621 0.38469 0.38632 0.39030 0.39509 0.39683 0.40653 0.41052 0.41644 0.41751 0.42412 0.43341 0.43944 0.44108 0.45264 0.45454 0.46957 0.47257 0.47972 0.48555 0.49356 0.49476 0.50396 0.51118 0.51505 0.51866 0.52517 0.53427 0.53928 0.54675 0.55246 0.55825 0.56281 0.56742 0.57414 0.57638 0.57929 0.58471 0.59231 0.59569 0.59775 0.60670 0.61550 0.62439 0.62529 0.63144 0.63488 0.64214 0.64720 0.64944 0.65866 0.66085 0.66179 0.66524 0.67600 0.67731 0.68184 0.69098 0.69192 0.69484 0.70068 0.70387 0.70714 0.71069 0.71128 0.71702 0.72168 0.72789 0.72969 0.73468 0.73743 0.74422 0.74874 0.74997 0.75581 0.76082 0.76676 0.77043 0.77485 0.77833 0.78675 0.79130 0.79779 0.80138 0.81171 0.82068 0.82487 0.82881 0.83338 0.84193 0.84657 0.85142 0.85749 0.86786 0.87717 0.88895 0.89545 0.90114 0.90677 0.91798 0.92566 0.92940 0.94740 0.95236 0.95618 0.95898 0.96542 0.97125 0.97885 0.98391 0.99474 1.00898 1.01159 1.02080 1.02593 1.02944 1.03838 1.04303 1.05480 1.06033 1.06531 1.07468 1.08587 1.08915 1.10315 1.10669 1.11494 1.12208 1.12883 1.13082 1.14347 1.15089 1.15812 1.17091 1.17950 1.18891 1.20434 1.22085 1.22708 1.23513 1.25844 1.26354 1.27496 1.29993 1.31406 1.32262 1.33187 1.34401 1.35486 1.36640 1.37022 1.37268 1.37657 1.39866 1.40543 1.42132 1.42963 1.43642 1.44282 1.44618 1.45558 1.46448 1.46630 1.47492 1.48010 1.48900 1.49682 1.50700 1.51756 1.52140 1.53428 1.53803 1.54938 1.55795 1.56008 1.57037 1.57306 1.57352 1.58308 1.58532 1.58678 1.59380 1.59953 1.60169 1.60297 1.60898 1.61321 1.62567 1.62994 1.63869 1.64523 1.65279 1.66949 1.67522 1.67925 1.68302 1.68851 1.69977 1.70814 1.71872 1.72938 1.73434 1.73998 1.74484 1.75322 1.75988 1.76394 1.77187 1.78239 1.78706 1.79477 1.79946 1.81360 1.81992 1.82456 1.82777 1.84549 1.84782 1.85724 1.86301 1.88051 1.89325 1.89911 1.89984 1.90501 1.92270 1.92984 1.93675 1.93798 1.93965 1.94552 1.95013 1.95748 1.97104 1.98295 1.99155 1.99695 2.01184 2.01380 2.02589 2.03912 2.04827 2.05142 2.06054 2.06766 2.07559 2.08797 2.10003 2.10612 2.12299 2.13044 2.14259 2.14508 2.15413 2.15979 2.16702 2.16980 2.17966 2.19633 2.21426 2.23433 2.24275 2.25997 2.27810 2.29816 2.30487 2.31514 2.31888 2.34186 2.35537 2.35815 2.37224 2.39833 2.41454 2.42300 2.42759 2.43562 2.44114 2.45937 2.47338 2.47494 2.48549 2.48861 2.51594 2.52717 2.53037 2.53583 2.54652 2.54747 2.56418 2.57056 2.57653 2.58309 2.58969 2.59804 2.60197 2.60759 2.62017 2.62858 2.63315 2.64597 2.65721 2.66226 2.67254 2.68987 2.69205 2.70300 2.72062 2.72596 2.73844 2.75348 2.75915 2.76283 2.76602 2.77449 2.78449 2.80333 2.80645 2.81386 2.82347 2.82856 2.83272 2.83767 2.84636 2.85916 2.86317 2.86844 2.87913 2.88751 2.90014 2.90469 2.91296 2.92011 2.92597 2.93295 2.94105 2.95829 2.97682 2.98145 2.99270 3.01073 3.02441 3.03010 3.04291 3.04956 3.06532 3.07233 3.08008 3.10786 3.11356 3.13098 3.15060 3.17254 3.17344 3.18638 3.19907 3.21325 3.23792 3.25046 3.25889 3.28396 3.30570 3.32660 3.35750 3.36842 3.39999 3.41503 3.42494 3.43481 3.45980 3.47138 3.56158 3.58035 3.58673 3.59369 3.61080 3.63543 3.66810 3.68964 3.71782 3.76669 3.79578 3.80515 3.80550 3.81233 3.81735 3.83217 3.83518 3.85279 3.87404 3.89758 3.93387 3.98539 4.02243 4.03959 4.04547 4.07733 4.09344 4.12385 4.15499 4.18602 4.22949 4.24659 4.30608 4.31533 4.36666 4.38784 4.40178 4.70334 4.85456 4.87107 4.87637 5.01040 5.12415 5.13722 5.20723 5.28237 5.49285 5.50171 5.74887 5.84458 5.85312 23.63701 23.67260 23.86966 23.89065 23.93107 23.94206 23.94506 23.94981 23.95756 23.97388 23.98480 24.01217 24.02180 24.08404 24.09412 24.10251 24.10954 24.19008 24.19151 35.56646 35.66643 49.94173 50.00585 50.05727 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.026233 0.231652 -0.420739 -0.420941 -0.183495 0.805457 -0.687247 0.427568 -0.029492 0.397493 -0.164133 -0.180624 0.163141 -0.317755 -0.412768 0.204617 -0.516629 -0.391788 -0.353399 -0.495380 -0.452713 -0.510651 -0.273483 -0.284562 0.232784 0.189496 0.176466 0.148095 0.154470 0.142419 0.138763 0.160783 0.161335 0.176647 0.157968 0.171442 0.170240 0.153274 0.172204 0.316533 0.185602 0.179016 0.173109 0.178446 0.169976 0.183036 -0.00000 1.09691223e+00 -3.35350115e-01 1.07734063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7881 -0.8524 2.7383 3.9998 -150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644 -16.6294 16.7739 -0.1445 6.9030 -2.3544 -7.8644 49.9633 -20.9244 22.0198 -40.4591 -29.7733 51.5166 -2.2583 9.1843 5.1720 -9.5932 -4405.2711 -3153.1545 -1372.1306 164.5164 10.6188 71.3357 -36.2794 47.7352 -38.0558 -1196.4153 -988.9938 -802.3349 -15.2673 -26.4726 1.3840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1072.7638451 4.54E-9 4.999E-6 -13.3172899,13.2624111,0.0548788,1.5697864,-0.4576722,-6.2041353 C01 [X(C19H22N2O3)] 1.1742468 -0.1840829 1.0313084 -0.000012407 0.000006610 -0.000012853 -0.000008857 -0.000008083 -0.000007288 0.000000248 0.000006137 -0.000001330 0.000007279 0.000006447 0.000009052 -0.000003898 -0.000000605 -0.000000551 -0.000000848 -0.000014278 0.000009956 0.000006684 -0.000006143 0.000010224 0.000005652 -0.000001501 -0.000009886 0.000014600 0.000006278 0.000004474 0.000001619 -0.000000513 0.000001220 -0.000002977 0.000000413 0.000001862 -0.000003455 0.000011288 0.000000758 0.000004823 0.000001604 0.000007030 -0.000007991 0.000004445 0.000004523 -0.000001081 -0.000000371 0.000001288 -0.000002689 -0.000005041 -0.000002866 0.000002250 0.000004150 -0.000001733 0.000001280 -0.000001392 -0.000005008 -0.000003594 -0.000007096 0.000008524 0.000000655 -0.000000291 -0.000001405 -0.000002686 0.000002802 0.000007484 -0.000000254 -0.000001260 -0.000012676 0.000007423 -0.000001074 -0.000009519 0.000004211 -0.000006645 0.000003108 -0.000000603 0.000003165 -0.000003811 0.000001734 0.000001783 -0.000002227 -0.000000378 0.000002468 0.000004087 0.000000822 0.000002199 0.000001882 -0.000001516 -0.000004495 -0.000000210 0.000002899 0.000001712 0.000001446 -0.000000302 0.000001604 0.000005114 -0.000002939 0.000000017 0.000003344 -0.000003831 -0.000002064 0.000001866 0.000003669 0.000003981 -0.000003027 0.000002728 0.000001251 -0.000003773 0.000001695 0.000000529 -0.000002131 -0.000002536 0.000002348 0.000003819 -0.000001553 0.000002801 0.000007927 0.000001644 0.000002451 0.000005145 -0.000002356 -0.000004910 -0.000003776 0.000001814 -0.000002980 -0.000010965 0.000003844 -0.000002473 -0.000006474 0.000001739 -0.000000489 -0.000005952 -0.000002986 -0.000000373 -0.000000311 -0.000004043 -0.000002868 -0.000000178 -0.000005532 -0.000001538 0.000003816 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0617,-.5685,-1.6247;.3971,.1607,2.1133;-3.1078,-.9827,-.6638;-.4793,-.7875,1.6268;-2.1617,-2.6089,.6046;-1.1124,1.5233,-.9485;-.6554,.5932,-2.0555;-1.4308,1.0882,.347;1.333,-.4463,-1.1181;1.9538,-1.6652,-.7806;1.9799,.7709,-.9205;-1.2514,2.8804,-1.2559;3.2635,.815,-.3575;-1.8707,2.0138,1.3015;3.2304,-1.6028,-.229;-1.3167,-.3346,.7697;3.8819,-.385,-.0116;-1.7081,3.7932,-.3097;-2.018,3.3584,.9781;1.2454,-2.9715,-1.0187;3.9311,2.148,-.1267;-2.274,-1.3425,.1749;-2.9729,-3.6841,.0549;1.3737,-.4656,2.961;-1.5286,.1859,-2.5684;-.0605,1.1485,-2.7875;1.4904,1.7021,-1.1735;-.9918,3.2246,-2.2522;-2.1048,1.668,2.302;3.7272,-2.5296,.0415;4.8731,-.3757,.4297;-1.8108,4.8401,-.5737;-2.3663,4.0606,1.7271;1.0145,-3.1095,-2.0803;1.8613,-3.8116,-.6905;.2923,-3.0113,-.4846;3.3343,2.7731,.5459;4.9227,2.0267,.3154;4.0444,2.7016,-1.0647;-1.4296,-2.8217,1.2677;-2.7899,-3.8039,-1.0169;-4.0368,-3.4832,.2034;-2.7117,-4.6097,.5665;1.9377,-1.2171,2.4044;.8922,-.916,3.8338;2.0372,.3404,3.2744; Gaussian 16 GINC-CIBELES2-327 APULGAR Optimization dimoxystrobin CONF2 octanol EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0617,-.5685,-1.6247;.3971,.1607,2.1133;-3.1078,-.9827,-.6638;-.4793,-.7875,1.6268;-2.1617,-2.6089,.6046;-1.1124,1.5233,-.9485;-.6554,.5932,-2.0555;-1.4308,1.0882,.347;1.333,-.4463,-1.1181;1.9538,-1.6652,-.7806;1.9799,.7709,-.9205;-1.2514,2.8804,-1.2559;3.2635,.815,-.3575;-1.8707,2.0138,1.3015;3.2304,-1.6028,-.229;-1.3167,-.3346,.7697;3.8819,-.385,-.0116;-1.7081,3.7932,-.3097;-2.018,3.3584,.9781;1.2454,-2.9715,-1.0187;3.9311,2.148,-.1267;-2.274,-1.3425,.1749;-2.9729,-3.6841,.0549;1.3737,-.4656,2.961;-1.5286,.1859,-2.5684;-.0605,1.1485,-2.7875;1.4904,1.7021,-1.1735;-.9918,3.2246,-2.2522;-2.1048,1.668,2.302;3.7272,-2.5296,.0415;4.8731,-.3757,.4297;-1.8108,4.8401,-.5737;-2.3663,4.0606,1.7271;1.0145,-3.1095,-2.0803;1.8613,-3.8116,-.6905;.2923,-3.0113,-.4846;3.3343,2.7731,.5459;4.9227,2.0267,.3154;4.0444,2.7016,-1.0647;-1.4296,-2.8217,1.2677;-2.7899,-3.8039,-1.0169;-4.0368,-3.4832,.2034;-2.7117,-4.6097,.5665;1.9377,-1.2171,2.4044;.8922,-.916,3.8338;2.0372,.3404,3.2744; Optimization dimoxystrobin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octanol/CONF2/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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4315 1.374 1.3798 1.4369 1.2361 1.281 1.3421 1.4547 1.0105 1.5164 1.4033 1.3985 1.0916 1.0946 1.4005 1.4887 1.409 1.3926 1.3921 1.505 1.4023 1.082 1.3918 1.0855 1.3936 1.5086 1.3908 1.0841 1.3982 1.0858 1.512 1.0851 1.3941 1.0845 1.0842 1.0951 1.0922 1.0933 1.0951 1.0924 1.0951 1.0939 1.0928 1.0894 1.0921 1.0938 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.1489 109.8862 114.0888 121.9913 117.9955 119.7649 123.517 117.6968 118.7673 115.4051 103.8463 109.9231 109.314 109.9252 108.054 119.7103 122.7571 117.532 114.7779 124.0503 121.1646 117.4016 120.3719 122.2265 120.641 120.5893 118.7488 121.3116 119.0532 119.6344 118.6096 119.6215 121.7648 120.911 119.0809 120.0065 121.8691 118.6872 119.4433 125.3099 116.1973 118.4804 120.3062 119.9344 119.7593 119.7589 119.9121 120.3255 119.5295 119.969 120.5006 111.2199 110.7724 111.3837 108.2644 106.5671 108.4712 110.9257 111.44 111.1913 108.0267 107.0863 107.9925 123.2538 119.9968 116.7493 110.9755 110.8333 108.4694 108.4268 109.0872 109.0128 110.5011 110.5528 105.1288 110.5272 109.9377 110.0659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -70.5314 169.8531 54.4588 -177.4988 3.4741 -174.3523 59.7538 -62.93 178.3227 -3.0346 178.2741 3.5508 -176.4891 177.8093 -2.2306 60.8263 -59.7105 -179.3535 -113.3332 126.13 6.4869 -29.9238 86.6399 -154.9129 151.6815 -91.7548 26.6923 -178.7319 1.5712 -0.3533 179.9497 177.857 -2.4621 -0.6162 179.0647 1.0485 -179.4109 -179.2389 0.3018 112.8299 -68.506 -66.8733 111.7909 -178.342 1.7581 0.716 -179.1839 177.9169 -0.3961 -1.0508 -179.3638 0.0678 179.8315 179.9657 -0.2706 60.2431 -179.3028 -58.4767 -119.6519 0.8023 121.6283 0.5724 -178.708 178.916 -0.3644 0.9018 -179.7752 -178.7772 0.5457 0.2024 -179.716 179.4667 -0.4518 59.6036 -179.9918 -59.4494 -119.6533 0.7513 121.2936 -0.7672 179.5682 179.6964 0.0319 -0.5273 179.3913 179.7107 -0.3707 -179.6723 0.3662 1.5426 -178.4189 -0.2036 179.459 -179.5238 0.1389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00068 0.00155 0.00297 0.00346 0.00398 0.00685 0.00828 0.01246 0.01573 0.01600 0.01642 0.01716 0.01729 0.01816 0.01899 0.01943 0.02093 0.02158 0.02183 0.02364 0.02429 0.02453 0.02510 0.02702 0.02739 0.02871 0.02960 0.03552 0.04272 0.04986 0.05191 0.05606 0.05623 0.05755 0.05809 0.05896 0.05973 0.06033 0.07514 0.08307 0.08343 0.10341 0.10853 0.11434 0.11552 0.11719 0.11820 0.11990 0.12033 0.12162 0.12211 0.12435 0.12583 0.12823 0.12989 0.14444 0.14462 0.14495 0.15127 0.15938 0.16427 0.17080 0.17686 0.17768 0.17903 0.18432 0.18542 0.18675 0.18819 0.18957 0.19007 0.19118 0.19237 0.19377 0.20337 0.21067 0.22420 0.22874 0.23018 0.23488 0.26799 0.27591 0.28685 0.28845 0.30290 0.30496 0.31729 0.32273 0.32717 0.32855 0.32882 0.32972 0.33200 0.33302 0.33334 0.33399 0.33511 0.34053 0.34146 0.34188 0.34444 0.34587 0.34600 0.35218 0.35429 0.35500 0.35551 0.35652 0.35723 0.35803 0.36105 0.36304 0.36938 0.39325 0.39690 0.40521 0.41343 0.44214 0.45503 0.45761 0.45834 0.46260 0.46284 0.46844 0.48016 0.50097 0.50345 0.59603 0.71330 0.74853 0.91952 Angle between quadratic step and forces= 82.57 degrees. 1 2 3 0.00184509 0.00000687 0.00000000 0.00000662 0.00000001 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A72 A73 A74 A75 A76 A77 A78 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 D92 D93 D94 D95 2.70512 2.59642 2.60754 2.71541 2.33593 2.42068 2.53611 2.74891 1.90955 2.86550 2.65182 2.64270 2.06273 2.06841 2.64653 2.81316 2.66256 2.63158 2.63064 2.84402 2.64993 2.04470 2.63008 2.05137 2.63344 2.85083 2.62821 2.04867 2.64217 2.05189 2.85725 2.05048 2.63452 2.04937 2.04881 2.06943 2.06390 2.06599 2.06952 2.06430 2.06944 2.06711 2.06512 2.05871 2.06369 2.06695 2.05979 2.09699 1.91788 1.99123 2.12915 2.05941 2.09029 2.15578 2.05420 2.07288 2.01420 1.81246 1.91852 1.90789 1.91856 1.88590 2.08934 2.14252 2.05132 2.00325 2.16509 2.11472 2.04904 2.10089 2.13325 2.10558 2.10468 2.07256 2.11729 2.07787 2.08801 2.07013 2.08779 2.12520 2.11030 2.07835 2.09451 2.12702 2.07148 2.08468 2.18707 2.02803 2.06787 2.09974 2.09325 2.09019 2.09019 2.09286 2.10008 2.08618 2.09385 2.10313 1.94115 1.93334 1.94401 1.88957 1.85995 1.89318 1.93602 1.94499 1.94065 1.88542 1.86901 1.88482 2.15119 2.09434 2.03766 1.93689 1.93441 1.89315 1.89240 1.90393 1.90263 1.92861 1.92951 1.83484 1.92906 1.91878 1.92101 -1.23101 2.96450 0.95049 -3.09794 0.06063 -3.04302 1.04290 -1.09834 3.11232 -0.05296 3.11147 0.06197 -3.08032 3.10336 -0.03893 1.06162 -1.04214 -3.13031 -1.97804 2.20138 0.11322 -0.52227 1.51215 -2.70374 2.64734 -1.60142 0.46587 -3.11946 0.02742 -0.00617 3.14072 3.10419 -0.04297 -0.01075 3.12527 0.01830 -3.13131 -3.12831 0.00527 1.96925 -1.19565 -1.16716 1.95112 -3.11265 0.03068 0.01250 -3.12735 3.10524 -0.00691 -0.01834 -3.13049 0.00118 3.13865 3.14099 -0.00472 1.05144 -3.12942 -1.02061 -2.08832 0.01400 2.12281 0.00999 -3.11904 3.12267 -0.00636 0.01574 -3.13767 -3.12025 0.00952 0.00353 -3.13664 3.13228 -0.00788 1.04028 -3.14145 -1.03759 -2.08834 0.01311 2.11697 -0.01339 3.13406 3.13629 0.00056 -0.00920 3.13097 3.13654 -0.00647 -3.13587 0.00639 0.02692 -3.11400 -0.00355 3.13215 -3.13328 0.00243 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00000 0.00006 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00005 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00015 -0.00001 -0.00014 0.00014 -0.00000 -0.00014 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00006 0.00007 0.00009 -0.00014 -0.00010 0.00006 0.00051 0.00051 0.00054 0.00002 -0.00002 0.00032 0.00030 -0.00002 -0.00004 0.00016 0.00014 0.00019 0.00050 0.00048 0.00053 -0.00010 -0.00008 -0.00012 -0.00007 -0.00005 -0.00009 0.00002 -0.00009 -0.00001 -0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00011 0.00012 0.00016 0.00020 0.00006 0.00010 0.00005 -0.00004 0.00001 -0.00008 0.00003 0.00002 0.00008 0.00007 -0.00005 -0.00010 0.00004 -0.00001 -0.00039 -0.00039 -0.00038 -0.00049 -0.00048 -0.00047 -0.00012 -0.00078 -0.00011 -0.00077 0.00001 0.00002 0.00001 0.00002 0.00008 0.00015 0.00075 0.00082 -0.00753 -0.00726 -0.00754 -0.00821 -0.00794 -0.00822 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00006 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00000 0.00006 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00005 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00015 -0.00001 -0.00014 0.00014 -0.00000 -0.00014 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00006 0.00007 0.00009 -0.00014 -0.00010 0.00006 0.00051 0.00051 0.00054 0.00002 -0.00002 0.00032 0.00030 -0.00002 -0.00004 0.00016 0.00014 0.00019 0.00050 0.00048 0.00053 -0.00010 -0.00008 -0.00012 -0.00007 -0.00005 -0.00009 0.00002 -0.00009 -0.00001 -0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00011 0.00012 0.00016 0.00020 0.00006 0.00010 0.00005 -0.00004 0.00001 -0.00008 0.00003 0.00002 0.00008 0.00007 -0.00005 -0.00010 0.00004 -0.00001 -0.00039 -0.00039 -0.00038 -0.00049 -0.00048 -0.00047 -0.00012 -0.00078 -0.00011 -0.00077 0.00001 0.00002 0.00001 0.00002 0.00008 0.00015 0.00075 0.00082 -0.00753 -0.00726 -0.00754 -0.00821 -0.00794 -0.00822 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00006 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 2.70509 2.59646 2.60750 2.71543 2.33593 2.42069 2.53612 2.74891 1.90955 2.86550 2.65180 2.64273 2.06274 2.06842 2.64656 2.81316 2.66256 2.63157 2.63063 2.84402 2.64994 2.04470 2.63007 2.05137 2.63343 2.85083 2.62819 2.04867 2.64218 2.05189 2.85726 2.05048 2.63454 2.04937 2.04881 2.06943 2.06390 2.06599 2.06946 2.06430 2.06950 2.06713 2.06511 2.05871 2.06369 2.06695 2.05979 2.09698 1.91789 1.99122 2.12917 2.05941 2.09024 2.15578 2.05420 2.07288 2.01421 1.81248 1.91852 1.90787 1.91857 1.88587 2.08935 2.14249 2.05133 2.00325 2.16508 2.11473 2.04903 2.10087 2.13328 2.10559 2.10468 2.07255 2.11728 2.07787 2.08802 2.07012 2.08777 2.12523 2.11029 2.07834 2.09453 2.12702 2.07150 2.08466 2.18708 2.02807 2.06782 2.09974 2.09325 2.09019 2.09019 2.09287 2.10007 2.08618 2.09387 2.10312 1.94113 1.93335 1.94401 1.88958 1.85995 1.89318 1.93617 1.94499 1.94052 1.88556 1.86901 1.88468 2.15121 2.09432 2.03765 1.93693 1.93439 1.89313 1.89241 1.90394 1.90261 1.92859 1.92950 1.83483 1.92908 1.91881 1.92100 -1.23094 2.96457 0.95058 -3.09808 0.06054 -3.04296 1.04341 -1.09783 3.11285 -0.05295 3.11145 0.06229 -3.08001 3.10334 -0.03897 1.06178 -1.04201 -3.13012 -1.97753 2.20186 0.11375 -0.52237 1.51207 -2.70387 2.64727 -1.60147 0.46578 -3.11944 0.02733 -0.00618 3.14059 3.10417 -0.04299 -0.01075 3.12528 0.01830 -3.13129 -3.12820 0.00539 1.96942 -1.19545 -1.16710 1.95121 -3.11260 0.03065 0.01250 -3.12743 3.10527 -0.00689 -0.01826 -3.13042 0.00114 3.13855 3.14104 -0.00474 1.05105 -3.12981 -1.02099 -2.08880 0.01352 2.12234 0.00987 -3.11982 3.12256 -0.00713 0.01575 -3.13765 -3.12024 0.00955 0.00361 -3.13649 3.13304 -0.00706 1.03275 3.13447 -1.04513 -2.09656 0.00517 2.10875 -0.01338 3.13406 3.13629 0.00054 -0.00920 3.13090 3.13660 -0.00648 -3.13588 0.00640 0.02688 -3.11402 -0.00357 3.13214 -3.13331 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.014685 0.001845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.697876e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2179.0710564160 46 46 46 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 -0.0541695092 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.823156 0.000000 3.337659 4.615621 0.000000 3.303431 1.379849 3.491957 0.000000 3.751878 4.061414 2.269024 2.681994 0.000000 2.492183 3.675561 3.215995 3.517505 4.537476 0.000000 1.431486 4.321269 3.230233 3.936567 4.427054 1.516358 0.000000 2.976510 2.705763 2.850005 2.461987 3.777475 1.403284 2.572647 0.000000 1.373966 3.418447 4.495997 3.306815 4.456186 3.144438 2.431583 3.484178 0.000000 2.344272 3.759221 5.108722 3.533549 4.443787 4.426762 3.678794 4.506491 1.408964 0.000000 2.443293 3.475775 5.387522 3.868465 5.559020 3.182583 2.874799 3.652408 1.392571 2.440325 0.000000 3.708803 4.633112 4.326719 4.728624 5.867152 1.398457 2.495249 2.411171 4.214850 5.582327 3.873462 0.000000 3.710971 3.840379 6.627058 4.529209 6.487047 4.471998 4.276623 4.754695 2.428198 2.836477 1.402282 5.045502 0.000000 4.354879 3.039060 3.791001 3.144679 4.683995 2.424583 3.842533 1.400484 4.708512 5.700657 4.616205 2.770424 5.527160 0.000000 3.613702 4.077195 6.383260 4.227358 5.548200 5.399058 4.822622 5.412959 2.393406 1.392072 2.770679 6.421887 2.421432 6.437683 0.000000 2.772629 2.233319 2.383895 1.280968 2.431840 2.538887 3.046295 1.488659 3.255249 3.856154 3.866049 3.800532 4.854873 2.470803 4.825090 0.000000 4.150927 4.117841 7.045453 4.676196 6.469304 5.427898 5.071602 5.524844 2.779445 2.438860 2.404131 6.209832 1.393555 6.369568 1.398174 5.257223 0.000000 4.887318 4.847472 4.989401 5.122823 6.483035 2.432229 3.794281 2.797422 5.279684 6.589858 4.807138 1.391780 5.795569 2.406071 7.315237 4.284600 6.985308 0.000000 5.149716 4.164884 4.767449 4.469528 5.980728 2.810632 4.325030 2.428336 5.486173 6.641132 5.126620 2.409731 6.012159 1.390788 7.322278 3.764793 7.056963 1.394128 0.000000 2.746484 4.509992 4.799133 3.839715 3.791500 5.076172 4.170736 5.050628 2.528723 1.504989 3.815146 6.366795 4.341366 6.320395 2.537184 4.088520 3.828298 7.415412 7.396277 0.000000 4.959415 4.632015 7.722390 5.580649 7.764403 5.148036 5.212809 5.486147 3.803079 4.344842 2.516640 5.354438 1.508594 5.976578 3.817027 5.874193 2.536002 5.877172 6.170676 5.849610 0.000000 3.048433 3.626592 1.236123 2.374251 1.342054 3.290031 3.367725 2.578545 3.935135 4.346469 4.874668 4.574517 5.966740 3.563221 5.525370 1.511993 6.232779 5.189515 4.775884 4.057713 7.125882 0.000000 4.662194 5.511491 2.798582 4.132662 1.454660 5.620036 5.302759 5.023712 5.513547 5.389444 6.732641 6.911898 7.700875 5.935838 6.549280 3.804294 7.607697 7.592283 7.166609 4.410717 9.039400 2.446568 0.000000 4.770849 1.436932 5.787128 2.305999 4.758824 5.041941 5.513979 4.136765 4.079372 3.971826 4.118572 5.989151 4.027868 4.407700 3.862206 3.472384 3.890272 6.191393 5.482566 4.704751 4.785934 4.673096 6.139829 0.000000 1.997130 5.062275 2.736133 4.432571 4.275434 2.141429 1.091552 3.053377 3.269784 4.330127 3.920141 3.009998 5.314849 4.293519 5.596464 3.385019 6.011386 4.259905 4.783468 4.479502 6.294452 3.227520 4.893207 6.278712 0.000000 2.077267 5.020199 4.282265 4.838319 5.480854 2.151430 1.094556 3.421490 2.696640 4.000248 2.791312 2.600714 4.130930 4.554772 4.994552 4.053543 5.059592 3.981050 4.784875 4.669963 4.900156 4.458754 6.317796 6.140672 1.769206 0.000000 2.720389 3.791260 5.348904 4.233128 5.923237 2.618539 2.571361 3.349938 2.154886 3.421724 1.082008 2.985375 2.143985 4.185673 3.852584 3.975394 3.380144 3.917779 4.436303 4.682641 2.692907 5.025786 7.102143 4.669782 3.654995 2.305794 0.000000 3.986359 5.511195 4.970089 5.604104 6.600021 2.146742 2.660147 3.393059 4.490649 5.895121 4.077325 1.085538 5.244314 3.855848 6.724875 4.680327 6.465429 2.146985 3.391980 6.702145 5.469127 5.328543 7.548315 6.811072 3.101967 2.337560 3.105229 0.000000 5.011442 2.926961 4.102289 3.021218 4.601856 3.401783 4.716394 2.147685 5.290130 6.089771 5.279564 3.854497 6.051336 1.084111 6.750441 2.641949 6.738560 3.390454 2.148872 6.616410 6.523882 3.690094 5.869276 4.133597 5.123422 5.509298 5.000532 4.939886 0.000000 4.478692 4.756048 7.043272 4.821133 5.916388 6.389676 5.775493 6.307729 3.378979 2.137290 3.856472 7.465847 3.400112 7.318993 1.085813 5.548816 2.150910 8.345359 8.279695 2.734717 4.685055 6.119016 6.798869 4.280554 6.466001 5.989854 4.938368 7.787234 7.532787 0.000000 5.235284 4.812121 8.078307 5.500110 7.382934 6.428980 6.138345 6.472202 3.864406 3.413250 3.392435 7.138168 2.151387 7.207584 2.153676 6.199270 1.085067 7.825546 7.856906 4.690084 2.750585 7.216767 8.523268 4.319883 7.091284 6.083923 4.281428 7.385898 7.508213 2.470509 0.000000 5.819208 5.830178 5.966157 6.187469 7.549797 3.410197 4.644032 3.881862 6.174551 7.518908 5.572010 2.149067 6.480431 3.392376 8.187990 5.369041 7.747503 1.084478 2.155561 8.399993 6.357412 6.244945 8.625925 7.126420 5.071478 4.646749 4.593913 2.469356 4.291648 9.239090 8.537306 0.000000 6.209501 4.795289 5.630362 5.203365 6.766423 3.894794 5.409119 3.408081 6.487811 7.598497 6.059791 3.396191 6.824518 2.148535 8.199010 4.619142 7.862996 2.157165 1.084185 8.368703 6.837591 5.622393 7.946314 5.999765 5.845173 5.846264 5.371199 4.292174 2.474534 9.132583 8.589144 2.491972 0.000000 2.751718 5.353588 4.849984 4.622241 4.188974 5.221736 4.061820 5.430595 2.849501 2.158074 4.163489 6.456984 4.840142 6.782961 3.256927 4.610440 4.463679 7.628537 7.770602 1.095096 6.321667 4.361445 4.559401 5.703839 4.191037 4.448117 4.919351 6.646429 7.194356 3.492412 5.353770 8.570120 8.794061 0.000000 3.824857 5.077827 5.717987 4.471409 4.394177 6.113155 5.253497 5.993551 3.433298 2.150283 4.589875 7.402197 4.845861 7.199416 2.639365 4.931647 4.035563 8.409508 8.321177 1.092167 6.333918 4.893525 4.892997 4.976653 5.567601 5.717828 5.547285 7.751625 7.396730 2.379254 4.704430 9.399470 9.256862 1.772496 0.000000 2.705592 4.101434 3.963315 3.162072 2.714914 4.769773 4.044489 4.523995 2.839619 2.158721 4.164522 6.139258 4.846055 5.755038 3.268266 3.365508 4.472886 7.094649 6.931793 1.093273 6.323518 3.131451 3.377165 4.418441 4.228426 4.767746 4.911839 6.607543 5.950432 3.508197 5.363438 8.128657 7.872212 1.754206 1.773325 0.000000 5.156356 4.231807 7.554464 5.328238 7.692637 4.854730 5.238030 5.058166 4.139897 4.833637 2.827241 4.928168 2.157622 5.314167 4.445189 5.598208 3.253293 5.215248 5.401516 6.309705 1.095143 6.966314 9.039745 4.490666 6.327757 5.027475 2.739231 5.171840 5.821424 5.341138 3.506578 5.656684 5.962423 6.847095 6.859799 6.616265 0.000000 5.841922 5.214832 8.631496 6.230628 8.471211 6.186458 6.228179 6.422483 4.588716 4.862639 3.429866 6.427805 2.161918 6.864615 4.041428 6.686661 2.646880 6.890452 7.098224 6.346968 1.092379 7.947542 9.747821 5.079951 7.302283 5.935534 3.755342 6.558007 7.311642 4.718475 2.405572 7.351519 7.697997 6.884230 6.668523 6.889206 1.770043 0.000000 5.183585 5.464264 8.055327 6.315239 8.336968 5.290939 5.245468 5.879966 4.155025 4.849823 2.830287 5.302242 2.160900 6.407890 4.459749 6.428453 3.265350 5.903608 6.430892 6.326247 1.095101 7.603562 9.553683 5.776727 6.296701 4.714889 2.744793 5.200594 7.086283 5.356355 3.519955 6.252751 7.123076 6.631780 6.879576 6.859463 1.761624 1.769625 0.000000 3.958090 3.598127 3.151037 2.273702 1.010493 4.887846 4.827453 4.016796 4.354988 4.120699 5.414745 6.238148 6.155569 4.855640 5.043906 2.538916 5.982155 6.806103 6.214756 3.522182 7.441676 2.023697 2.143968 4.034461 4.875498 5.837909 5.911861 7.009906 4.656523 5.308630 6.812423 7.889145 6.960900 4.155138 3.955298 2.464044 7.383570 8.047614 8.118581 0.000000 4.355292 5.972735 2.860881 4.628890 2.109926 5.585464 4.996893 5.257346 5.318061 5.208925 6.609808 6.863245 7.642791 6.329692 6.458341 4.171094 7.563959 7.706269 7.474879 4.120312 9.021603 2.782958 1.093868 6.656156 4.462709 5.925417 6.975775 7.359265 6.436355 6.724400 8.518694 8.710506 8.340185 4.010814 4.662722 3.226742 9.121704 9.759834 9.435676 2.834595 0.000000 5.351106 6.048598 2.804923 4.684915 2.107373 5.911341 5.757883 5.263956 6.308959 6.337221 7.453931 7.098150 8.490132 6.009521 7.518957 4.199180 8.505950 7.657199 7.175173 5.445813 9.762490 2.773202 1.092816 6.781171 5.237868 6.797689 7.702761 7.765085 5.888324 7.824027 9.438987 8.650774 7.875337 5.556070 5.974476 4.408748 9.674282 10.518681 10.255022 2.892755 1.773839 0.000000 5.368803 5.900366 3.850432 4.551579 2.075322 6.516654 6.178453 5.844210 6.044077 5.679035 7.292009 7.845761 8.123010 6.716987 6.706904 4.501506 7.852284 8.507918 8.008821 4.566740 9.501228 3.319570 1.089423 6.292695 5.850169 7.171810 7.779711 8.501745 6.541450 6.786897 8.687643 9.560872 8.754451 4.810450 4.809282 3.561426 9.542558 10.118679 10.087673 2.309242 1.778417 1.776737 0.000000 4.491557 2.087225 5.909819 2.575123 4.688531 5.296696 5.467367 4.571009 3.656228 3.216445 3.874154 6.352807 3.676309 5.114589 2.958835 3.747278 3.210878 6.764754 6.214227 3.908378 4.658746 4.767119 5.976664 1.092056 6.221923 6.045227 4.639325 7.070665 4.967487 3.241740 3.636502 7.720732 6.843785 4.954393 4.039297 3.777992 4.618036 4.878123 5.641768 3.899406 6.383409 6.758291 6.041915 0.000000 5.532216 2.089182 6.019380 2.601630 4.756108 5.730546 6.273464 4.644441 4.993571 4.793813 5.160589 6.701720 5.117210 4.757087 4.737572 3.821770 4.899718 6.790244 5.907168 5.281729 5.857314 4.857439 6.073023 1.093783 6.932671 7.000784 5.681982 7.598212 4.243294 5.002260 5.265636 7.737236 6.310547 6.308886 5.458245 4.837224 5.512121 6.105965 6.857014 3.950572 6.739996 6.638195 6.107927 1.796284 0.000000 5.360018 2.017525 6.612948 3.212442 5.784286 5.399274 5.976754 4.599556 4.517585 4.524631 4.217270 6.147376 3.862560 4.686627 4.180091 4.240030 3.837542 6.228586 5.552086 5.479659 4.292013 5.570110 7.187703 1.089993 6.846651 6.465259 4.683659 6.930797 4.456925 4.641657 4.080074 7.061300 5.968689 6.451338 5.743718 5.329989 3.878789 4.463722 5.332141 5.103350 7.674112 7.806715 7.374857 1.786750 1.789566 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-.5442,-1.633;.3028,.125,2.1215;-3.1992,-.554,-.8074;-.6659,-.7023,1.5914;-2.5219,-2.2914,.4854;-.8911,1.6781,-.9885;-.51,.7007,-2.0834;-1.3165,1.2832,.2892;1.2888,-.5865,-1.0734;1.7349,-1.8756,-.7207;2.0764,.5378,-.839;-.8433,3.0428,-1.2899;3.3304,.4162,-.2232;-1.6748,2.2544,1.2324;2.9847,-1.9781,-.1164;-1.4021,-.1439,.7043;3.7761,-.8538,.1379;-1.2196,4.0035,-.3558;-1.6361,3.6078,.9144;.8767,-3.0803,-.9988;4.1518,1.6525,.0461;-2.454,-1.0197,.062;-3.4393,-3.2527,-.1064;1.1553,-.6232,3.0037;-1.4056,.4096,-2.6352;.1809,1.1779,-2.7855;1.7204,1.5245,-1.1042;-.5004,3.3541,-2.2717;-1.9927,1.9382,2.2195;3.3478,-2.9615,.1666;4.741,-.9723,.6199;-1.1771,5.0557,-.6151;-1.9235,4.3464,1.6542;.6749,-3.1844,-2.0701;1.3664,-3.993,-.6525;-.0953,-2.9999,-.5049;3.6117,2.3465,.6987;5.1004,1.4045,.5277;4.3739,2.1901,-.8817;-1.8512,-2.5977,1.1764;-3.2282,-3.3916,-1.1706;-4.4743,-2.9184,-.0002;-3.3197,-4.2057,.4079;1.642,-1.4388,2.4646;.5842,-1.0113,3.852;1.9022,.0907,3.3509; 0.2901474 0.2472555 0.1821739 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= 660 RedAO= T EigKep= 1.48D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.55D-07 NBFU= 655 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= 679 678 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76384513287 -1072.76384513 1 1.068177993806e+03 -6.859461663366e+03 2.539500983149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 3.03D+02 5.69D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 5.27D+01 1.21D+00. 138 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 4.12D-01 6.83D-02. 138 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.99D-03 3.93D-03. 138 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 4.79D-06 1.43D-04. 120 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 8.26D-09 6.46D-06. 43 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 1.17D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 1.66D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 856 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.930 0.627 393.707 35.981 -14.277 308.626 358.832 0.728 427.457 44.608 -19.654 357.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152492.500S Mon May 2 04:24:00 2022 -19.17999 -19.15538 -19.10141 -14.38116 -14.34219 -10.28509 -10.23135 -10.23023 -10.22863 -10.21189 -10.19698 -10.19630 -10.19389 -10.18125 -10.17942 -10.17897 -10.17784 -10.17672 -10.17591 -10.16817 -10.16462 -10.16122 -10.15840 -10.15750 -1.10905 -1.06855 -1.04977 -0.93366 -0.89777 -0.86524 -0.85689 -0.79235 -0.77546 -0.76338 -0.74257 -0.72929 -0.71572 -0.69700 -0.68580 -0.65076 -0.64129 -0.61301 -0.60602 -0.59235 -0.58048 -0.57083 -0.53659 -0.53516 -0.51290 -0.49520 -0.49265 -0.48139 -0.47252 -0.46897 -0.46445 -0.45685 -0.45419 -0.44921 -0.44498 -0.43329 -0.42161 -0.41773 -0.41571 -0.40890 -0.40339 -0.39768 -0.39576 -0.39356 -0.38977 -0.38174 -0.37557 -0.37164 -0.36707 -0.36111 -0.35549 -0.34989 -0.34339 -0.32455 -0.31877 -0.30022 -0.27736 -0.27692 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2.10003 2.10612 2.12299 2.13044 2.14259 2.14508 2.15413 2.15979 2.16702 2.16980 2.17966 2.19633 2.21426 2.23433 2.24275 2.25997 2.27810 2.29816 2.30487 2.31514 2.31888 2.34186 2.35537 2.35815 2.37224 2.39833 2.41454 2.42300 2.42759 2.43562 2.44114 2.45937 2.47338 2.47494 2.48549 2.48861 2.51594 2.52717 2.53037 2.53583 2.54652 2.54747 2.56418 2.57056 2.57653 2.58309 2.58969 2.59804 2.60197 2.60759 2.62017 2.62858 2.63315 2.64597 2.65721 2.66226 2.67254 2.68987 2.69205 2.70300 2.72062 2.72596 2.73844 2.75348 2.75915 2.76283 2.76602 2.77449 2.78449 2.80333 2.80645 2.81386 2.82347 2.82856 2.83272 2.83767 2.84636 2.85916 2.86317 2.86844 2.87913 2.88751 2.90014 2.90469 2.91296 2.92011 2.92597 2.93295 2.94105 2.95829 2.97682 2.98145 2.99270 3.01073 3.02441 3.03010 3.04291 3.04956 3.06532 3.07233 3.08008 3.10786 3.11356 3.13098 3.15060 3.17254 3.17344 3.18638 3.19907 3.21325 3.23792 3.25046 3.25889 3.28396 3.30570 3.32660 3.35750 3.36842 3.39999 3.41503 3.42494 3.43481 3.45980 3.47138 3.56158 3.58035 3.58673 3.59369 3.61080 3.63543 3.66810 3.68964 3.71782 3.76669 3.79578 3.80515 3.80550 3.81233 3.81735 3.83217 3.83518 3.85279 3.87404 3.89758 3.93387 3.98539 4.02243 4.03959 4.04547 4.07733 4.09344 4.12385 4.15499 4.18602 4.22949 4.24659 4.30608 4.31533 4.36666 4.38784 4.40178 4.70334 4.85456 4.87107 4.87637 5.01040 5.12415 5.13722 5.20723 5.28237 5.49285 5.50171 5.74887 5.84458 5.85312 23.63701 23.67260 23.86966 23.89065 23.93107 23.94206 23.94506 23.94981 23.95756 23.97388 23.98480 24.01217 24.02180 24.08404 24.09412 24.10251 24.10954 24.19008 24.19151 35.56646 35.66643 49.94173 50.00585 50.05727 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.026233 0.231652 -0.420739 -0.420941 -0.183496 0.805457 -0.687247 0.427568 -0.029492 0.397493 -0.164133 -0.180624 0.163141 -0.317755 -0.412768 0.204617 -0.516629 -0.391788 -0.353399 -0.495380 -0.452713 -0.510651 -0.273483 -0.284562 0.232784 0.189496 0.176466 0.148095 0.154470 0.142419 0.138763 0.160783 0.161335 0.176647 0.157968 0.171442 0.170240 0.153274 0.172204 0.316533 0.185602 0.179016 0.173109 0.178446 0.169976 0.183036 -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 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.026233 0.231652 -0.420739 -0.420941 0.133038 0.805457 -0.264967 0.427568 -0.029492 0.397493 0.012333 -0.032529 0.163141 -0.163286 -0.270349 0.204617 -0.377866 -0.231005 -0.192063 0.010677 0.043005 -0.510651 0.264244 0.246896 -0.00000 1.09691287e+00 -3.35350601e-01 1.07734124e+00 3.31929648e+02 6.26750395e-01 3.93706702e+02 3.59814087e+01 -1.42772573e+01 3.08625831e+02 -0.0008 -0.0006 -0.0003 5.8886 11.5786 11.8886 23.6111 40.5500 48.9206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5459 39.9291 48.9046 51.2033 61.2658 72.8237 75.7253 78.6372 103.7773 112.3168 120.7166 136.0796 145.2243 151.9357 154.4859 176.4616 193.0892 203.7389 254.8929 266.4721 273.8058 299.3121 309.9538 314.8124 330.1136 356.1057 373.7527 414.1290 435.1563 454.9291 459.1482 465.8427 512.9070 523.1748 547.8865 549.0412 599.9575 609.2979 623.5144 650.0315 711.8576 724.5100 728.4116 751.2652 759.8459 775.9192 792.8800 804.7282 815.4069 851.8915 865.4722 886.4413 929.5895 936.3694 953.5472 969.9323 998.1083 1006.0916 1009.0118 1024.7538 1034.8144 1048.0550 1050.7531 1056.5659 1061.0600 1070.9292 1114.2781 1139.6603 1148.4122 1153.2095 1168.8245 1171.2189 1185.4094 1189.3451 1212.5831 1215.9087 1232.1508 1239.4961 1262.4832 1284.1834 1306.0618 1317.7740 1320.5906 1330.4901 1343.2870 1407.3792 1408.4084 1413.5648 1437.8284 1451.4856 1462.9115 1467.6605 1469.0540 1469.9278 1471.5091 1472.3398 1477.1251 1484.2724 1484.7926 1492.3551 1494.8890 1518.6393 1532.9671 1551.4623 1609.7980 1613.4060 1639.3079 1646.6248 1652.9603 1677.2603 3017.9722 3024.9082 3028.1396 3032.2758 3040.0495 3067.0237 3078.2946 3087.9351 3096.6189 3098.0630 3105.6648 3106.1672 3138.2521 3142.1928 3152.4775 3158.7581 3170.3247 3170.3673 3180.4613 3191.3632 3199.3180 3605.8143 4.2752 4.6032 3.2181 4.0041 1.2494 3.3961 3.5031 3.1800 1.3821 3.6941 1.6144 3.8558 2.2675 1.2039 3.4528 1.9217 4.2063 3.4147 3.9215 4.3193 4.6977 3.3068 6.1325 3.3472 3.6724 3.1850 4.1413 6.3800 3.8272 2.8011 3.4967 4.5415 2.1185 1.7315 4.1820 5.7692 3.7956 4.5231 6.5229 5.2678 5.0804 4.4615 3.3117 1.5986 3.6363 3.8295 5.6704 3.8690 1.2550 4.8075 1.4490 1.3898 3.2577 4.3283 1.3247 1.4802 4.6109 1.3379 1.6317 1.8056 1.9379 6.8290 2.7336 1.5090 1.5163 2.6742 3.6250 2.0106 1.2930 2.2407 1.2672 1.8053 1.1133 1.6868 2.4110 1.6607 1.9552 2.3379 3.7536 1.5298 1.5505 3.4337 2.2472 1.9153 3.1910 1.4083 1.2413 1.2538 2.2109 1.2174 1.1449 1.0486 1.3887 1.3809 1.0426 1.0417 1.0844 1.0485 1.1250 1.1998 1.0758 2.3944 2.9874 2.1593 6.2541 5.6911 5.6640 6.3554 9.7030 10.7124 1.0373 1.0393 1.0311 1.0359 1.0639 1.1009 1.0958 1.1041 1.1011 1.1014 1.1027 1.1071 1.1024 1.1049 1.0877 1.0881 1.0895 1.0936 1.0932 1.0981 1.0902 1.0784 0.0013 0.0043 0.0045 0.0062 0.0028 0.0106 0.0118 0.0116 0.0088 0.0275 0.0139 0.0421 0.0282 0.0164 0.0486 0.0353 0.0924 0.0835 0.1501 0.1807 0.2075 0.1745 0.3471 0.1954 0.2358 0.2380 0.3408 0.6447 0.4270 0.3416 0.4343 0.5807 0.3284 0.2792 0.7396 1.0246 0.8049 0.9893 1.4941 1.3114 1.5168 1.3798 1.0353 0.5316 1.2370 1.3584 2.1003 1.4762 0.4916 2.0556 0.6395 0.6434 1.6586 2.2360 0.7097 0.8204 2.7064 0.7979 0.9788 1.1171 1.2227 4.4195 1.7782 0.9925 1.0058 1.8070 2.6519 1.5386 1.0047 1.7557 1.0200 1.4591 0.9217 1.4058 2.0886 1.4466 1.7490 2.1163 3.5249 1.4864 1.5583 3.5131 2.3090 1.9976 3.3925 1.6435 1.4508 1.4761 2.6930 1.5111 1.4436 1.3307 1.7658 1.7580 1.3302 1.3305 1.3940 1.3610 1.4613 1.5744 1.4165 3.2536 4.1363 3.0622 9.5490 8.7283 8.9680 10.1526 15.6200 17.7558 5.5668 5.6028 5.5707 5.6117 5.7930 6.1016 6.1181 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Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 0 304.21489999999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #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 dimoxystrobin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 684 A 660 A 660 1040 684 87 87 2179.0710564160 46 46 46 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 -0.0541695092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.823156 0.000000 3.337659 4.615621 0.000000 3.303431 1.379849 3.491957 0.000000 3.751878 4.061414 2.269024 2.681994 0.000000 2.492183 3.675561 3.215995 3.517505 4.537476 0.000000 1.431486 4.321269 3.230233 3.936567 4.427054 1.516358 0.000000 2.976510 2.705763 2.850005 2.461987 3.777475 1.403284 2.572647 0.000000 1.373966 3.418447 4.495997 3.306815 4.456186 3.144438 2.431583 3.484178 0.000000 2.344272 3.759221 5.108722 3.533549 4.443787 4.426762 3.678794 4.506491 1.408964 0.000000 2.443293 3.475775 5.387522 3.868465 5.559020 3.182583 2.874799 3.652408 1.392571 2.440325 0.000000 3.708803 4.633112 4.326719 4.728624 5.867152 1.398457 2.495249 2.411171 4.214850 5.582327 3.873462 0.000000 3.710971 3.840379 6.627058 4.529209 6.487047 4.471998 4.276623 4.754695 2.428198 2.836477 1.402282 5.045502 0.000000 4.354879 3.039060 3.791001 3.144679 4.683995 2.424583 3.842533 1.400484 4.708512 5.700657 4.616205 2.770424 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7.764403 5.148036 5.212809 5.486147 3.803079 4.344842 2.516640 5.354438 1.508594 5.976578 3.817027 5.874193 2.536002 5.877172 6.170676 5.849610 0.000000 3.048433 3.626592 1.236123 2.374251 1.342054 3.290031 3.367725 2.578545 3.935135 4.346469 4.874668 4.574517 5.966740 3.563221 5.525370 1.511993 6.232779 5.189515 4.775884 4.057713 7.125882 0.000000 4.662194 5.511491 2.798582 4.132662 1.454660 5.620036 5.302759 5.023712 5.513547 5.389444 6.732641 6.911898 7.700875 5.935838 6.549280 3.804294 7.607697 7.592283 7.166609 4.410717 9.039400 2.446568 0.000000 4.770849 1.436932 5.787128 2.305999 4.758824 5.041941 5.513979 4.136765 4.079372 3.971826 4.118572 5.989151 4.027868 4.407700 3.862206 3.472384 3.890272 6.191393 5.482566 4.704751 4.785934 4.673096 6.139829 0.000000 1.997130 5.062275 2.736133 4.432571 4.275434 2.141429 1.091552 3.053377 3.269784 4.330127 3.920141 3.009998 5.314849 4.293519 5.596464 3.385019 6.011386 4.259905 4.783468 4.479502 6.294452 3.227520 4.893207 6.278712 0.000000 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5.532216 2.089182 6.019380 2.601630 4.756108 5.730546 6.273464 4.644441 4.993571 4.793813 5.160589 6.701720 5.117210 4.757087 4.737572 3.821770 4.899718 6.790244 5.907168 5.281729 5.857314 4.857439 6.073023 1.093783 6.932671 7.000784 5.681982 7.598212 4.243294 5.002260 5.265636 7.737236 6.310547 6.308886 5.458245 4.837224 5.512121 6.105965 6.857014 3.950572 6.739996 6.638195 6.107927 1.796284 0.000000 5.360018 2.017525 6.612948 3.212442 5.784286 5.399274 5.976754 4.599556 4.517585 4.524631 4.217270 6.147376 3.862560 4.686627 4.180091 4.240030 3.837542 6.228586 5.552086 5.479659 4.292013 5.570110 7.187703 1.089993 6.846651 6.465259 4.683659 6.930797 4.456925 4.641657 4.080074 7.061300 5.968689 6.451338 5.743718 5.329989 3.878789 4.463722 5.332141 5.103350 7.674112 7.806715 7.374857 1.786750 1.789566 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-.5442,-1.633;.3028,.125,2.1215;-3.1992,-.554,-.8074;-.6659,-.7023,1.5914;-2.5219,-2.2914,.4854;-.8911,1.6781,-.9885;-.51,.7007,-2.0834;-1.3165,1.2832,.2892;1.2888,-.5865,-1.0734;1.7349,-1.8756,-.7207;2.0764,.5378,-.839;-.8433,3.0428,-1.2899;3.3304,.4162,-.2232;-1.6748,2.2544,1.2324;2.9847,-1.9781,-.1164;-1.4021,-.1439,.7043;3.7761,-.8538,.1379;-1.2196,4.0035,-.3558;-1.6361,3.6078,.9144;.8767,-3.0803,-.9988;4.1518,1.6525,.0461;-2.454,-1.0197,.062;-3.4393,-3.2527,-.1064;1.1553,-.6232,3.0037;-1.4056,.4096,-2.6352;.1809,1.1779,-2.7855;1.7204,1.5245,-1.1042;-.5004,3.3541,-2.2717;-1.9927,1.9382,2.2195;3.3478,-2.9615,.1666;4.741,-.9723,.6199;-1.1771,5.0557,-.6151;-1.9235,4.3464,1.6542;.6749,-3.1844,-2.0701;1.3664,-3.993,-.6525;-.0953,-2.9999,-.5049;3.6117,2.3465,.6987;5.1004,1.4045,.5277;4.3739,2.1901,-.8817;-1.8512,-2.5977,1.1764;-3.2282,-3.3916,-1.1706;-4.4743,-2.9184,-.0002;-3.3197,-4.2057,.4079;1.642,-1.4388,2.4646;.5842,-1.0113,3.852;1.9022,.0907,3.3509; 0.2901474 0.2472555 0.1821739 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= 660 RedAO= T EigKep= 1.48D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.55D-07 NBFU= 655 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76384513288 -1072.76384513 1 1.068177995582e+03 -6.859461665429e+03 2.539500983435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. PT1384.700S Mon May 2 04:25:04 2022 -19.17999 -19.15538 -19.10141 -14.38116 -14.34219 -10.28509 -10.23135 -10.23023 -10.22863 -10.21189 -10.19698 -10.19630 -10.19389 -10.18125 -10.17942 -10.17897 -10.17784 -10.17672 -10.17591 -10.16817 -10.16462 -10.16122 -10.15840 -10.15750 -1.10905 -1.06855 -1.04977 -0.93366 -0.89777 -0.86524 -0.85689 -0.79235 -0.77546 -0.76338 -0.74257 -0.72929 -0.71572 -0.69700 -0.68580 -0.65076 -0.64129 -0.61301 -0.60602 -0.59235 -0.58048 -0.57083 -0.53659 -0.53516 -0.51290 -0.49520 -0.49265 -0.48139 -0.47252 -0.46897 -0.46445 -0.45685 -0.45419 -0.44921 -0.44498 -0.43329 -0.42161 -0.41773 -0.41571 -0.40890 -0.40339 -0.39768 -0.39576 -0.39356 -0.38977 -0.38174 -0.37557 -0.37164 -0.36707 -0.36111 -0.35549 -0.34989 -0.34339 -0.32455 -0.31877 -0.30022 -0.27736 -0.27692 -0.26667 -0.25668 -0.25538 -0.23900 -0.22144 -0.05982 -0.02351 -0.02034 -0.00858 0.00096 0.00440 0.01184 0.01560 0.02088 0.02800 0.03312 0.03402 0.03523 0.03988 0.04901 0.04945 0.05501 0.05644 0.05669 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0.50396 0.51118 0.51505 0.51866 0.52517 0.53427 0.53928 0.54675 0.55246 0.55825 0.56281 0.56742 0.57414 0.57638 0.57929 0.58471 0.59231 0.59569 0.59775 0.60670 0.61550 0.62439 0.62529 0.63144 0.63488 0.64214 0.64720 0.64944 0.65866 0.66085 0.66179 0.66524 0.67600 0.67731 0.68184 0.69098 0.69192 0.69484 0.70068 0.70387 0.70714 0.71069 0.71128 0.71702 0.72168 0.72789 0.72969 0.73468 0.73743 0.74422 0.74874 0.74997 0.75581 0.76082 0.76676 0.77043 0.77485 0.77833 0.78675 0.79130 0.79779 0.80138 0.81171 0.82068 0.82487 0.82881 0.83338 0.84193 0.84657 0.85142 0.85749 0.86786 0.87717 0.88895 0.89545 0.90114 0.90677 0.91798 0.92566 0.92940 0.94740 0.95236 0.95618 0.95898 0.96542 0.97125 0.97885 0.98391 0.99474 1.00898 1.01159 1.02080 1.02593 1.02944 1.03838 1.04303 1.05480 1.06033 1.06531 1.07468 1.08587 1.08915 1.10315 1.10669 1.11494 1.12208 1.12883 1.13082 1.14347 1.15089 1.15812 1.17091 1.17950 1.18891 1.20434 1.22085 1.22708 1.23513 1.25844 1.26354 1.27496 1.29993 1.31406 1.32262 1.33187 1.34401 1.35486 1.36640 1.37022 1.37268 1.37657 1.39866 1.40543 1.42132 1.42963 1.43642 1.44282 1.44618 1.45558 1.46448 1.46630 1.47492 1.48010 1.48900 1.49682 1.50700 1.51756 1.52140 1.53428 1.53803 1.54938 1.55795 1.56008 1.57037 1.57306 1.57352 1.58308 1.58532 1.58678 1.59380 1.59953 1.60169 1.60297 1.60898 1.61321 1.62567 1.62994 1.63869 1.64523 1.65279 1.66949 1.67522 1.67925 1.68302 1.68851 1.69977 1.70814 1.71872 1.72938 1.73434 1.73998 1.74484 1.75322 1.75988 1.76394 1.77187 1.78239 1.78706 1.79477 1.79946 1.81360 1.81992 1.82456 1.82777 1.84549 1.84782 1.85724 1.86301 1.88051 1.89325 1.89911 1.89984 1.90501 1.92270 1.92984 1.93675 1.93798 1.93965 1.94552 1.95013 1.95748 1.97104 1.98295 1.99155 1.99695 2.01184 2.01380 2.02589 2.03912 2.04827 2.05142 2.06054 2.06766 2.07559 2.08797 2.10003 2.10612 2.12299 2.13044 2.14259 2.14508 2.15413 2.15979 2.16702 2.16980 2.17966 2.19633 2.21426 2.23433 2.24275 2.25997 2.27810 2.29816 2.30487 2.31514 2.31888 2.34186 2.35537 2.35815 2.37224 2.39833 2.41454 2.42300 2.42759 2.43562 2.44114 2.45937 2.47338 2.47494 2.48549 2.48861 2.51594 2.52717 2.53037 2.53583 2.54652 2.54747 2.56418 2.57056 2.57653 2.58309 2.58969 2.59804 2.60197 2.60759 2.62017 2.62858 2.63315 2.64597 2.65721 2.66226 2.67254 2.68987 2.69205 2.70300 2.72062 2.72596 2.73844 2.75348 2.75915 2.76283 2.76602 2.77449 2.78449 2.80333 2.80645 2.81386 2.82347 2.82856 2.83272 2.83767 2.84636 2.85916 2.86317 2.86844 2.87913 2.88751 2.90014 2.90469 2.91296 2.92011 2.92597 2.93295 2.94105 2.95829 2.97682 2.98145 2.99270 3.01073 3.02441 3.03010 3.04291 3.04956 3.06532 3.07233 3.08008 3.10786 3.11356 3.13098 3.15060 3.17254 3.17344 3.18638 3.19907 3.21325 3.23792 3.25046 3.25889 3.28396 3.30570 3.32660 3.35750 3.36842 3.39999 3.41503 3.42494 3.43481 3.45980 3.47138 3.56158 3.58035 3.58673 3.59369 3.61080 3.63543 3.66810 3.68964 3.71782 3.76669 3.79578 3.80515 3.80550 3.81233 3.81735 3.83217 3.83518 3.85279 3.87404 3.89758 3.93387 3.98539 4.02243 4.03959 4.04547 4.07733 4.09344 4.12385 4.15499 4.18602 4.22949 4.24659 4.30608 4.31533 4.36666 4.38784 4.40178 4.70334 4.85456 4.87107 4.87637 5.01040 5.12415 5.13722 5.20723 5.28237 5.49285 5.50171 5.74887 5.84458 5.85312 23.63701 23.67260 23.86966 23.89065 23.93107 23.94206 23.94506 23.94981 23.95756 23.97388 23.98480 24.01217 24.02180 24.08404 24.09412 24.10251 24.10954 24.19008 24.19151 35.56646 35.66643 49.94173 50.00585 50.05727 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.026233 0.231652 -0.420739 -0.420942 -0.183495 0.805457 -0.687247 0.427568 -0.029492 0.397493 -0.164133 -0.180624 0.163141 -0.317755 -0.412768 0.204618 -0.516629 -0.391788 -0.353399 -0.495380 -0.452713 -0.510651 -0.273483 -0.284562 0.232784 0.189496 0.176466 0.148095 0.154470 0.142419 0.138763 0.160783 0.161335 0.176647 0.157968 0.171442 0.170240 0.153274 0.172204 0.316533 0.185602 0.179016 0.173109 0.178446 0.169976 0.183036 -0.00000 2.7881 -0.8524 2.7383 3.9998 -150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644 -16.6294 16.7739 -0.1445 6.9030 -2.3544 -7.8644 49.9633 -20.9244 22.0198 -40.4591 -29.7733 51.5166 -2.2583 9.1843 5.1720 -9.5932 -4405.2712 -3153.1546 -1372.1307 164.5164 10.6187 71.3357 -36.2794 47.7352 -38.0558 -1196.4154 -988.9938 -802.3349 -15.2673 -26.4726 1.3840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 APULGAR 2022-05-02T00:00:00.000 0 Wavefunction dimoxystrobin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7638451 RMSD=7.358e-09 Dipole=1.1742459,-0.184083,1.0313077 Quadrupole=-13.3172897,13.2624106,0.054879,1.5697922,-0.4576739,-6.2041349 PG=C01 [X(C19H22N2O3)] 0 0.0616545154 -0.5684971293 -1.6246838042 0 0.3971400045 0.1607330747 2.1132559788 0 -3.1077557581 -0.9827048809 -0.6638312764 0 -0.4793079751 -0.7875121774 1.6267852322 0 -2.1617478244 -2.6089418007 0.6045894186 0 -1.1123558751 1.5232763828 -0.9485489891 0 -0.6553521491 0.5931572448 -2.0555128179 0 -1.43080697 1.088178869 0.3470146203 0 1.3329545635 -0.4462931996 -1.1180829834 0 1.9538225384 -1.6652278913 -0.7805909472 0 1.9798993843 0.7709449832 -0.9204750362 0 -1.2513914764 2.8804351971 -1.2559111302 0 3.2634593144 0.8149850581 -0.3575094427 0 -1.8707393761 2.0137622194 1.3015355022 0 3.2304124516 -1.6028064329 -0.2289685794 0 -1.3166682261 -0.3346441352 0.7696873985 0 3.8819306986 -0.384950521 -0.0116144704 0 -1.7080923234 3.7932423436 -0.3097293622 0 -2.0179587339 3.3583803646 0.9780871045 0 1.245431369 -2.9715470072 -1.0187163568 0 3.9311190891 2.147960264 -0.126718624 0 -2.2740281909 -1.342508686 0.1748814499 0 -2.9728827033 -3.6840664511 0.0548585215 0 1.3737360669 -0.4656019875 2.9610394107 0 -1.5286166713 0.1858607201 -2.5683523164 0 -0.0604755222 1.1484750681 -2.7874946539 0 1.4903677161 1.7021214726 -1.1734787563 0 -0.991750551 3.2246104245 -2.2521654837 0 -2.1047613037 1.6680322859 2.302035821 0 3.7272459324 -2.5296344688 0.0414670252 0 4.8731375263 -0.3756634122 0.4297381235 0 -1.8107790932 4.8400747601 -0.5737186077 0 -2.3663352555 4.0605884844 1.7270823058 0 1.0144983676 -3.1094586855 -2.0802648955 0 1.861333919 -3.8116294198 -0.6904566196 0 0.292325845 -3.0112994927 -0.484624195 0 3.334332034 2.7730947784 0.5458816496 0 4.9226567834 2.0266777449 0.315361792 0 4.0443851389 2.7016479386 -1.0647199611 0 -1.4295543432 -2.8216753109 1.2677129596 0 -2.789938418 -3.8038665408 -1.01692772 0 -4.0367669585 -3.4832071656 0.203359194 0 -2.7116640127 -4.6097177689 0.5664998179 0 1.9377119688 -1.2170768137 2.4044398612 0 0.8922479634 -0.9160056097 3.8337748212 0 2.0372417829 0.3404186685 3.2743696 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0617,-.5685,-1.6247;.3971,.1607,2.1133;-3.1078,-.9827,-.6638;-.4793,-.7875,1.6268;-2.1617,-2.6089,.6046;-1.1124,1.5233,-.9485;-.6554,.5932,-2.0555;-1.4308,1.0882,.347;1.333,-.4463,-1.1181;1.9538,-1.6652,-.7806;1.9799,.7709,-.9205;-1.2514,2.8804,-1.2559;3.2635,.815,-.3575;-1.8707,2.0138,1.3015;3.2304,-1.6028,-.229;-1.3167,-.3346,.7697;3.8819,-.385,-.0116;-1.7081,3.7932,-.3097;-2.018,3.3584,.9781;1.2454,-2.9715,-1.0187;3.9311,2.148,-.1267;-2.274,-1.3425,.1749;-2.9729,-3.6841,.0549;1.3737,-.4656,2.961;-1.5286,.1859,-2.5684;-.0605,1.1485,-2.7875;1.4904,1.7021,-1.1735;-.9918,3.2246,-2.2522;-2.1048,1.668,2.302;3.7272,-2.5296,.0415;4.8731,-.3757,.4297;-1.8108,4.8401,-.5737;-2.3663,4.0606,1.7271;1.0145,-3.1095,-2.0803;1.8613,-3.8116,-.6905;.2923,-3.0113,-.4846;3.3343,2.7731,.5459;4.9227,2.0267,.3154;4.0444,2.7016,-1.0647;-1.4296,-2.8217,1.2677;-2.7899,-3.8039,-1.0169;-4.0368,-3.4832,.2034;-2.7117,-4.6097,.5665;1.9377,-1.2171,2.4044;.8922,-.916,3.8338;2.0372,.3404,3.2744; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #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 dimoxystrobin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 684 A 660 A 660 1040 684 87 87 2179.0710564160 46 46 46 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 -0.0541695092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.823156 0.000000 3.337659 4.615621 0.000000 3.303431 1.379849 3.491957 0.000000 3.751878 4.061414 2.269024 2.681994 0.000000 2.492183 3.675561 3.215995 3.517505 4.537476 0.000000 1.431486 4.321269 3.230233 3.936567 4.427054 1.516358 0.000000 2.976510 2.705763 2.850005 2.461987 3.777475 1.403284 2.572647 0.000000 1.373966 3.418447 4.495997 3.306815 4.456186 3.144438 2.431583 3.484178 0.000000 2.344272 3.759221 5.108722 3.533549 4.443787 4.426762 3.678794 4.506491 1.408964 0.000000 2.443293 3.475775 5.387522 3.868465 5.559020 3.182583 2.874799 3.652408 1.392571 2.440325 0.000000 3.708803 4.633112 4.326719 4.728624 5.867152 1.398457 2.495249 2.411171 4.214850 5.582327 3.873462 0.000000 3.710971 3.840379 6.627058 4.529209 6.487047 4.471998 4.276623 4.754695 2.428198 2.836477 1.402282 5.045502 0.000000 4.354879 3.039060 3.791001 3.144679 4.683995 2.424583 3.842533 1.400484 4.708512 5.700657 4.616205 2.770424 5.527160 0.000000 3.613702 4.077195 6.383260 4.227358 5.548200 5.399058 4.822622 5.412959 2.393406 1.392072 2.770679 6.421887 2.421432 6.437683 0.000000 2.772629 2.233319 2.383895 1.280968 2.431840 2.538887 3.046295 1.488659 3.255249 3.856154 3.866049 3.800532 4.854873 2.470803 4.825090 0.000000 4.150927 4.117841 7.045453 4.676196 6.469304 5.427898 5.071602 5.524844 2.779445 2.438860 2.404131 6.209832 1.393555 6.369568 1.398174 5.257223 0.000000 4.887318 4.847472 4.989401 5.122823 6.483035 2.432229 3.794281 2.797422 5.279684 6.589858 4.807138 1.391780 5.795569 2.406071 7.315237 4.284600 6.985308 0.000000 5.149716 4.164884 4.767449 4.469528 5.980728 2.810632 4.325030 2.428336 5.486173 6.641132 5.126620 2.409731 6.012159 1.390788 7.322278 3.764793 7.056963 1.394128 0.000000 2.746484 4.509992 4.799133 3.839715 3.791500 5.076172 4.170736 5.050628 2.528723 1.504989 3.815146 6.366795 4.341366 6.320395 2.537184 4.088520 3.828298 7.415412 7.396277 0.000000 4.959415 4.632015 7.722390 5.580649 7.764403 5.148036 5.212809 5.486147 3.803079 4.344842 2.516640 5.354438 1.508594 5.976578 3.817027 5.874193 2.536002 5.877172 6.170676 5.849610 0.000000 3.048433 3.626592 1.236123 2.374251 1.342054 3.290031 3.367725 2.578545 3.935135 4.346469 4.874668 4.574517 5.966740 3.563221 5.525370 1.511993 6.232779 5.189515 4.775884 4.057713 7.125882 0.000000 4.662194 5.511491 2.798582 4.132662 1.454660 5.620036 5.302759 5.023712 5.513547 5.389444 6.732641 6.911898 7.700875 5.935838 6.549280 3.804294 7.607697 7.592283 7.166609 4.410717 9.039400 2.446568 0.000000 4.770849 1.436932 5.787128 2.305999 4.758824 5.041941 5.513979 4.136765 4.079372 3.971826 4.118572 5.989151 4.027868 4.407700 3.862206 3.472384 3.890272 6.191393 5.482566 4.704751 4.785934 4.673096 6.139829 0.000000 1.997130 5.062275 2.736133 4.432571 4.275434 2.141429 1.091552 3.053377 3.269784 4.330127 3.920141 3.009998 5.314849 4.293519 5.596464 3.385019 6.011386 4.259905 4.783468 4.479502 6.294452 3.227520 4.893207 6.278712 0.000000 2.077267 5.020199 4.282265 4.838319 5.480854 2.151430 1.094556 3.421490 2.696640 4.000248 2.791312 2.600714 4.130930 4.554772 4.994552 4.053543 5.059592 3.981050 4.784875 4.669963 4.900156 4.458754 6.317796 6.140672 1.769206 0.000000 2.720389 3.791260 5.348904 4.233128 5.923237 2.618539 2.571361 3.349938 2.154886 3.421724 1.082008 2.985375 2.143985 4.185673 3.852584 3.975394 3.380144 3.917779 4.436303 4.682641 2.692907 5.025786 7.102143 4.669782 3.654995 2.305794 0.000000 3.986359 5.511195 4.970089 5.604104 6.600021 2.146742 2.660147 3.393059 4.490649 5.895121 4.077325 1.085538 5.244314 3.855848 6.724875 4.680327 6.465429 2.146985 3.391980 6.702145 5.469127 5.328543 7.548315 6.811072 3.101967 2.337560 3.105229 0.000000 5.011442 2.926961 4.102289 3.021218 4.601856 3.401783 4.716394 2.147685 5.290130 6.089771 5.279564 3.854497 6.051336 1.084111 6.750441 2.641949 6.738560 3.390454 2.148872 6.616410 6.523882 3.690094 5.869276 4.133597 5.123422 5.509298 5.000532 4.939886 0.000000 4.478692 4.756048 7.043272 4.821133 5.916388 6.389676 5.775493 6.307729 3.378979 2.137290 3.856472 7.465847 3.400112 7.318993 1.085813 5.548816 2.150910 8.345359 8.279695 2.734717 4.685055 6.119016 6.798869 4.280554 6.466001 5.989854 4.938368 7.787234 7.532787 0.000000 5.235284 4.812121 8.078307 5.500110 7.382934 6.428980 6.138345 6.472202 3.864406 3.413250 3.392435 7.138168 2.151387 7.207584 2.153676 6.199270 1.085067 7.825546 7.856906 4.690084 2.750585 7.216767 8.523268 4.319883 7.091284 6.083923 4.281428 7.385898 7.508213 2.470509 0.000000 5.819208 5.830178 5.966157 6.187469 7.549797 3.410197 4.644032 3.881862 6.174551 7.518908 5.572010 2.149067 6.480431 3.392376 8.187990 5.369041 7.747503 1.084478 2.155561 8.399993 6.357412 6.244945 8.625925 7.126420 5.071478 4.646749 4.593913 2.469356 4.291648 9.239090 8.537306 0.000000 6.209501 4.795289 5.630362 5.203365 6.766423 3.894794 5.409119 3.408081 6.487811 7.598497 6.059791 3.396191 6.824518 2.148535 8.199010 4.619142 7.862996 2.157165 1.084185 8.368703 6.837591 5.622393 7.946314 5.999765 5.845173 5.846264 5.371199 4.292174 2.474534 9.132583 8.589144 2.491972 0.000000 2.751718 5.353588 4.849984 4.622241 4.188974 5.221736 4.061820 5.430595 2.849501 2.158074 4.163489 6.456984 4.840142 6.782961 3.256927 4.610440 4.463679 7.628537 7.770602 1.095096 6.321667 4.361445 4.559401 5.703839 4.191037 4.448117 4.919351 6.646429 7.194356 3.492412 5.353770 8.570120 8.794061 0.000000 3.824857 5.077827 5.717987 4.471409 4.394177 6.113155 5.253497 5.993551 3.433298 2.150283 4.589875 7.402197 4.845861 7.199416 2.639365 4.931647 4.035563 8.409508 8.321177 1.092167 6.333918 4.893525 4.892997 4.976653 5.567601 5.717828 5.547285 7.751625 7.396730 2.379254 4.704430 9.399470 9.256862 1.772496 0.000000 2.705592 4.101434 3.963315 3.162072 2.714914 4.769773 4.044489 4.523995 2.839619 2.158721 4.164522 6.139258 4.846055 5.755038 3.268266 3.365508 4.472886 7.094649 6.931793 1.093273 6.323518 3.131451 3.377165 4.418441 4.228426 4.767746 4.911839 6.607543 5.950432 3.508197 5.363438 8.128657 7.872212 1.754206 1.773325 0.000000 5.156356 4.231807 7.554464 5.328238 7.692637 4.854730 5.238030 5.058166 4.139897 4.833637 2.827241 4.928168 2.157622 5.314167 4.445189 5.598208 3.253293 5.215248 5.401516 6.309705 1.095143 6.966314 9.039745 4.490666 6.327757 5.027475 2.739231 5.171840 5.821424 5.341138 3.506578 5.656684 5.962423 6.847095 6.859799 6.616265 0.000000 5.841922 5.214832 8.631496 6.230628 8.471211 6.186458 6.228179 6.422483 4.588716 4.862639 3.429866 6.427805 2.161918 6.864615 4.041428 6.686661 2.646880 6.890452 7.098224 6.346968 1.092379 7.947542 9.747821 5.079951 7.302283 5.935534 3.755342 6.558007 7.311642 4.718475 2.405572 7.351519 7.697997 6.884230 6.668523 6.889206 1.770043 0.000000 5.183585 5.464264 8.055327 6.315239 8.336968 5.290939 5.245468 5.879966 4.155025 4.849823 2.830287 5.302242 2.160900 6.407890 4.459749 6.428453 3.265350 5.903608 6.430892 6.326247 1.095101 7.603562 9.553683 5.776727 6.296701 4.714889 2.744793 5.200594 7.086283 5.356355 3.519955 6.252751 7.123076 6.631780 6.879576 6.859463 1.761624 1.769625 0.000000 3.958090 3.598127 3.151037 2.273702 1.010493 4.887846 4.827453 4.016796 4.354988 4.120699 5.414745 6.238148 6.155569 4.855640 5.043906 2.538916 5.982155 6.806103 6.214756 3.522182 7.441676 2.023697 2.143968 4.034461 4.875498 5.837909 5.911861 7.009906 4.656523 5.308630 6.812423 7.889145 6.960900 4.155138 3.955298 2.464044 7.383570 8.047614 8.118581 0.000000 4.355292 5.972735 2.860881 4.628890 2.109926 5.585464 4.996893 5.257346 5.318061 5.208925 6.609808 6.863245 7.642791 6.329692 6.458341 4.171094 7.563959 7.706269 7.474879 4.120312 9.021603 2.782958 1.093868 6.656156 4.462709 5.925417 6.975775 7.359265 6.436355 6.724400 8.518694 8.710506 8.340185 4.010814 4.662722 3.226742 9.121704 9.759834 9.435676 2.834595 0.000000 5.351106 6.048598 2.804923 4.684915 2.107373 5.911341 5.757883 5.263956 6.308959 6.337221 7.453931 7.098150 8.490132 6.009521 7.518957 4.199180 8.505950 7.657199 7.175173 5.445813 9.762490 2.773202 1.092816 6.781171 5.237868 6.797689 7.702761 7.765085 5.888324 7.824027 9.438987 8.650774 7.875337 5.556070 5.974476 4.408748 9.674282 10.518681 10.255022 2.892755 1.773839 0.000000 5.368803 5.900366 3.850432 4.551579 2.075322 6.516654 6.178453 5.844210 6.044077 5.679035 7.292009 7.845761 8.123010 6.716987 6.706904 4.501506 7.852284 8.507918 8.008821 4.566740 9.501228 3.319570 1.089423 6.292695 5.850169 7.171810 7.779711 8.501745 6.541450 6.786897 8.687643 9.560872 8.754451 4.810450 4.809282 3.561426 9.542558 10.118679 10.087673 2.309242 1.778417 1.776737 0.000000 4.491557 2.087225 5.909819 2.575123 4.688531 5.296696 5.467367 4.571009 3.656228 3.216445 3.874154 6.352807 3.676309 5.114589 2.958835 3.747278 3.210878 6.764754 6.214227 3.908378 4.658746 4.767119 5.976664 1.092056 6.221923 6.045227 4.639325 7.070665 4.967487 3.241740 3.636502 7.720732 6.843785 4.954393 4.039297 3.777992 4.618036 4.878123 5.641768 3.899406 6.383409 6.758291 6.041915 0.000000 5.532216 2.089182 6.019380 2.601630 4.756108 5.730546 6.273464 4.644441 4.993571 4.793813 5.160589 6.701720 5.117210 4.757087 4.737572 3.821770 4.899718 6.790244 5.907168 5.281729 5.857314 4.857439 6.073023 1.093783 6.932671 7.000784 5.681982 7.598212 4.243294 5.002260 5.265636 7.737236 6.310547 6.308886 5.458245 4.837224 5.512121 6.105965 6.857014 3.950572 6.739996 6.638195 6.107927 1.796284 0.000000 5.360018 2.017525 6.612948 3.212442 5.784286 5.399274 5.976754 4.599556 4.517585 4.524631 4.217270 6.147376 3.862560 4.686627 4.180091 4.240030 3.837542 6.228586 5.552086 5.479659 4.292013 5.570110 7.187703 1.089993 6.846651 6.465259 4.683659 6.930797 4.456925 4.641657 4.080074 7.061300 5.968689 6.451338 5.743718 5.329989 3.878789 4.463722 5.332141 5.103350 7.674112 7.806715 7.374857 1.786750 1.789566 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-.5442,-1.633;.3028,.125,2.1215;-3.1992,-.554,-.8074;-.6659,-.7023,1.5914;-2.5219,-2.2914,.4854;-.8911,1.6781,-.9885;-.51,.7007,-2.0834;-1.3165,1.2832,.2892;1.2888,-.5865,-1.0734;1.7349,-1.8756,-.7207;2.0764,.5378,-.839;-.8433,3.0428,-1.2899;3.3304,.4162,-.2232;-1.6748,2.2544,1.2324;2.9847,-1.9781,-.1164;-1.4021,-.1439,.7043;3.7761,-.8538,.1379;-1.2196,4.0035,-.3558;-1.6361,3.6078,.9144;.8767,-3.0803,-.9988;4.1518,1.6525,.0461;-2.454,-1.0197,.062;-3.4393,-3.2527,-.1064;1.1553,-.6232,3.0037;-1.4056,.4096,-2.6352;.1809,1.1779,-2.7855;1.7204,1.5245,-1.1042;-.5004,3.3541,-2.2717;-1.9927,1.9382,2.2195;3.3478,-2.9615,.1666;4.741,-.9723,.6199;-1.1771,5.0557,-.6151;-1.9235,4.3464,1.6542;.6749,-3.1844,-2.0701;1.3664,-3.993,-.6525;-.0953,-2.9999,-.5049;3.6117,2.3465,.6987;5.1004,1.4045,.5277;4.3739,2.1901,-.8817;-1.8512,-2.5977,1.1764;-3.2282,-3.3916,-1.1706;-4.4743,-2.9184,-.0002;-3.3197,-4.2057,.4079;1.642,-1.4388,2.4646;.5842,-1.0113,3.852;1.9022,.0907,3.3509; 0.2901474 0.2472555 0.1821739 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= 660 RedAO= T EigKep= 1.48D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.55D-07 NBFU= 655 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= 679 679 679 679 679 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76384513288 -1072.76384513 1 1.068177995582e+03 -6.859461665429e+03 2.539500983435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7051 334.63 0.0160 0.000 87 88 0.70489 -1072.62768479 2 Singlet-A 4.2216 293.69 0.0223 0.000 86 88 0.69846 3 Singlet-A 4.5333 273.50 0.0058 0.000 82 88 -0.38046 84 88 0.56373 85 88 -0.12601 4 Singlet-A 4.6205 268.34 0.0467 0.000 81 88 0.11196 83 88 0.19011 84 88 0.15915 85 88 0.64114 5 Singlet-A 4.6676 265.63 0.0023 0.000 82 88 0.56910 84 88 0.35730 85 88 -0.12962 6 Singlet-A 4.7480 261.13 0.0198 0.000 86 92 0.12616 87 89 0.62753 87 90 -0.21494 87 91 0.12772 7 Singlet-A 4.8363 256.36 0.0077 0.000 87 89 0.23432 87 90 0.65467 8 Singlet-A 4.8895 253.57 0.0643 0.000 83 88 0.65092 85 88 -0.18148 87 89 -0.10155 9 Singlet-A 5.0103 247.46 0.0293 0.000 86 92 0.21744 86 93 -0.11623 87 89 -0.16050 87 90 0.10564 87 91 0.61085 10 Singlet-A 5.1785 239.42 0.0102 0.000 80 88 0.59079 84 89 -0.10816 85 90 0.12621 86 89 0.28684 PT57644.300S Mon May 2 05:05:29 2022 -19.17999 -19.15538 -19.10141 -14.38116 -14.34219 -10.28509 -10.23135 -10.23023 -10.22863 -10.21189 -10.19698 -10.19630 -10.19389 -10.18125 -10.17942 -10.17897 -10.17784 -10.17672 -10.17591 -10.16817 -10.16462 -10.16122 -10.15840 -10.15750 -1.10905 -1.06855 -1.04977 -0.93366 -0.89777 -0.86524 -0.85689 -0.79235 -0.77546 -0.76338 -0.74257 -0.72929 -0.71572 -0.69700 -0.68580 -0.65076 -0.64129 -0.61301 -0.60602 -0.59235 -0.58048 -0.57083 -0.53659 -0.53516 -0.51290 -0.49520 -0.49265 -0.48139 -0.47252 -0.46897 -0.46445 -0.45685 -0.45419 -0.44921 -0.44498 -0.43329 -0.42161 -0.41773 -0.41571 -0.40890 -0.40339 -0.39768 -0.39576 -0.39356 -0.38977 -0.38174 -0.37557 -0.37164 -0.36707 -0.36111 -0.35549 -0.34989 -0.34339 -0.32455 -0.31877 -0.30022 -0.27736 -0.27692 -0.26667 -0.25668 -0.25538 -0.23900 -0.22144 -0.05982 -0.02351 -0.02034 -0.00858 0.00096 0.00440 0.01184 0.01560 0.02088 0.02800 0.03312 0.03402 0.03523 0.03988 0.04901 0.04945 0.05501 0.05644 0.05669 0.06315 0.06441 0.06622 0.06684 0.07306 0.07919 0.08448 0.08496 0.09115 0.09304 0.09520 0.09756 0.10337 0.10453 0.10706 0.11177 0.11491 0.11753 0.12375 0.12573 0.12680 0.13240 0.13518 0.13739 0.14011 0.14118 0.14719 0.14991 0.15455 0.15591 0.15758 0.16260 0.16501 0.16913 0.17174 0.17279 0.17522 0.17744 0.17849 0.18068 0.18414 0.18874 0.18926 0.19385 0.19604 0.19865 0.20011 0.20315 0.20772 0.21027 0.21339 0.21673 0.22029 0.22231 0.22284 0.22357 0.22588 0.22756 0.23000 0.23243 0.23632 0.23783 0.24211 0.24339 0.24760 0.24953 0.25206 0.25737 0.25888 0.26196 0.26281 0.26489 0.27061 0.27287 0.27590 0.27795 0.28349 0.28555 0.28773 0.28860 0.29251 0.29718 0.29768 0.30194 0.30513 0.31198 0.31626 0.32043 0.32265 0.32551 0.32611 0.33145 0.33674 0.33708 0.33877 0.33989 0.34525 0.34822 0.35381 0.35695 0.36132 0.36632 0.37323 0.37621 0.38469 0.38632 0.39030 0.39509 0.39683 0.40653 0.41052 0.41644 0.41751 0.42412 0.43341 0.43944 0.44108 0.45264 0.45454 0.46957 0.47257 0.47972 0.48555 0.49356 0.49476 0.50396 0.51118 0.51505 0.51866 0.52517 0.53427 0.53928 0.54675 0.55246 0.55825 0.56281 0.56742 0.57414 0.57638 0.57929 0.58471 0.59231 0.59569 0.59775 0.60670 0.61550 0.62439 0.62529 0.63144 0.63488 0.64214 0.64720 0.64944 0.65866 0.66085 0.66179 0.66524 0.67600 0.67731 0.68184 0.69098 0.69192 0.69484 0.70068 0.70387 0.70714 0.71069 0.71128 0.71702 0.72168 0.72789 0.72969 0.73468 0.73743 0.74422 0.74874 0.74997 0.75581 0.76082 0.76676 0.77043 0.77485 0.77833 0.78675 0.79130 0.79779 0.80138 0.81171 0.82068 0.82487 0.82881 0.83338 0.84193 0.84657 0.85142 0.85749 0.86786 0.87717 0.88895 0.89545 0.90114 0.90677 0.91798 0.92566 0.92940 0.94740 0.95236 0.95618 0.95898 0.96542 0.97125 0.97885 0.98391 0.99474 1.00898 1.01159 1.02080 1.02593 1.02944 1.03838 1.04303 1.05480 1.06033 1.06531 1.07468 1.08587 1.08915 1.10315 1.10669 1.11494 1.12208 1.12883 1.13082 1.14347 1.15089 1.15812 1.17091 1.17950 1.18891 1.20434 1.22085 1.22708 1.23513 1.25844 1.26354 1.27496 1.29993 1.31406 1.32262 1.33187 1.34401 1.35486 1.36640 1.37022 1.37268 1.37657 1.39866 1.40543 1.42132 1.42963 1.43642 1.44282 1.44618 1.45558 1.46448 1.46630 1.47492 1.48010 1.48900 1.49682 1.50700 1.51756 1.52140 1.53428 1.53803 1.54938 1.55795 1.56008 1.57037 1.57306 1.57352 1.58308 1.58532 1.58678 1.59380 1.59953 1.60169 1.60297 1.60898 1.61321 1.62567 1.62994 1.63869 1.64523 1.65279 1.66949 1.67522 1.67925 1.68302 1.68851 1.69977 1.70814 1.71872 1.72938 1.73434 1.73998 1.74484 1.75322 1.75988 1.76394 1.77187 1.78239 1.78706 1.79477 1.79946 1.81360 1.81992 1.82456 1.82777 1.84549 1.84782 1.85724 1.86301 1.88051 1.89325 1.89911 1.89984 1.90501 1.92270 1.92984 1.93675 1.93798 1.93965 1.94552 1.95013 1.95748 1.97104 1.98295 1.99155 1.99695 2.01184 2.01380 2.02589 2.03912 2.04827 2.05142 2.06054 2.06766 2.07559 2.08797 2.10003 2.10612 2.12299 2.13044 2.14259 2.14508 2.15413 2.15979 2.16702 2.16980 2.17966 2.19633 2.21426 2.23433 2.24275 2.25997 2.27810 2.29816 2.30487 2.31514 2.31888 2.34186 2.35537 2.35815 2.37224 2.39833 2.41454 2.42300 2.42759 2.43562 2.44114 2.45937 2.47338 2.47494 2.48549 2.48861 2.51594 2.52717 2.53037 2.53583 2.54652 2.54747 2.56418 2.57056 2.57653 2.58309 2.58969 2.59804 2.60197 2.60759 2.62017 2.62858 2.63315 2.64597 2.65721 2.66226 2.67254 2.68987 2.69205 2.70300 2.72062 2.72596 2.73844 2.75348 2.75915 2.76283 2.76602 2.77449 2.78449 2.80333 2.80645 2.81386 2.82347 2.82856 2.83272 2.83767 2.84636 2.85916 2.86317 2.86844 2.87913 2.88751 2.90014 2.90469 2.91296 2.92011 2.92597 2.93295 2.94105 2.95829 2.97682 2.98145 2.99270 3.01073 3.02441 3.03010 3.04291 3.04956 3.06532 3.07233 3.08008 3.10786 3.11356 3.13098 3.15060 3.17254 3.17344 3.18638 3.19907 3.21325 3.23792 3.25046 3.25889 3.28396 3.30570 3.32660 3.35750 3.36842 3.39999 3.41503 3.42494 3.43481 3.45980 3.47138 3.56158 3.58035 3.58673 3.59369 3.61080 3.63543 3.66810 3.68964 3.71782 3.76669 3.79578 3.80515 3.80550 3.81233 3.81735 3.83217 3.83518 3.85279 3.87404 3.89758 3.93387 3.98539 4.02243 4.03959 4.04547 4.07733 4.09344 4.12385 4.15499 4.18602 4.22949 4.24659 4.30608 4.31533 4.36666 4.38784 4.40178 4.70334 4.85456 4.87107 4.87637 5.01040 5.12415 5.13722 5.20723 5.28237 5.49285 5.50171 5.74887 5.84458 5.85312 23.63701 23.67260 23.86966 23.89065 23.93107 23.94206 23.94506 23.94981 23.95756 23.97388 23.98480 24.01217 24.02180 24.08404 24.09412 24.10251 24.10954 24.19008 24.19151 35.56646 35.66643 49.94173 50.00585 50.05727 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.026233 0.231652 -0.420739 -0.420942 -0.183495 0.805457 -0.687247 0.427568 -0.029492 0.397493 -0.164133 -0.180624 0.163141 -0.317755 -0.412768 0.204618 -0.516629 -0.391788 -0.353399 -0.495380 -0.452713 -0.510651 -0.273483 -0.284562 0.232784 0.189496 0.176466 0.148095 0.154470 0.142419 0.138763 0.160783 0.161335 0.176647 0.157968 0.171442 0.170240 0.153274 0.172204 0.316533 0.185602 0.179016 0.173109 0.178446 0.169976 0.183036 -0.00000 2.7881 -0.8524 2.7383 3.9998 -150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644 -16.6294 16.7739 -0.1445 6.9030 -2.3544 -7.8644 49.9633 -20.9244 22.0198 -40.4591 -29.7733 51.5166 -2.2583 9.1843 5.1720 -9.5932 -4405.2712 -3153.1546 -1372.1307 164.5164 10.6187 71.3357 -36.2794 47.7352 -38.0558 -1196.4154 -988.9938 -802.3349 -15.2673 -26.4726 1.3840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 APULGAR 2022-05-02T00:00:00.000 0 Electronic spectrum dimoxystrobin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7638451 RMSD=7.569e-09 PG=C01 [X(C19H22N2O3)] 0 0.0616545154 -0.5684971293 -1.6246838042 0 0.3971400045 0.1607330747 2.1132559788 0 -3.1077557581 -0.9827048809 -0.6638312764 0 -0.4793079751 -0.7875121774 1.6267852322 0 -2.1617478244 -2.6089418007 0.6045894186 0 -1.1123558751 1.5232763828 -0.9485489891 0 -0.6553521491 0.5931572448 -2.0555128179 0 -1.43080697 1.088178869 0.3470146203 0 1.3329545635 -0.4462931996 -1.1180829834 0 1.9538225384 -1.6652278913 -0.7805909472 0 1.9798993843 0.7709449832 -0.9204750362 0 -1.2513914764 2.8804351971 -1.2559111302 0 3.2634593144 0.8149850581 -0.3575094427 0 -1.8707393761 2.0137622194 1.3015355022 0 3.2304124516 -1.6028064329 -0.2289685794 0 -1.3166682261 -0.3346441352 0.7696873985 0 3.8819306986 -0.384950521 -0.0116144704 0 -1.7080923234 3.7932423436 -0.3097293622 0 -2.0179587339 3.3583803646 0.9780871045 0 1.245431369 -2.9715470072 -1.0187163568 0 3.9311190891 2.147960264 -0.126718624 0 -2.2740281909 -1.342508686 0.1748814499 0 -2.9728827033 -3.6840664511 0.0548585215 0 1.3737360669 -0.4656019875 2.9610394107 0 -1.5286166713 0.1858607201 -2.5683523164 0 -0.0604755222 1.1484750681 -2.7874946539 0 1.4903677161 1.7021214726 -1.1734787563 0 -0.991750551 3.2246104245 -2.2521654837 0 -2.1047613037 1.6680322859 2.302035821 0 3.7272459324 -2.5296344688 0.0414670252 0 4.8731375263 -0.3756634122 0.4297381235 0 -1.8107790932 4.8400747601 -0.5737186077 0 -2.3663352555 4.0605884844 1.7270823058 0 1.0144983676 -3.1094586855 -2.0802648955 0 1.861333919 -3.8116294198 -0.6904566196 0 0.292325845 -3.0112994927 -0.484624195 0 3.334332034 2.7730947784 0.5458816496 0 4.9226567834 2.0266777449 0.315361792 0 4.0443851389 2.7016479386 -1.0647199611 0 -1.4295543432 -2.8216753109 1.2677129596 0 -2.789938418 -3.8038665408 -1.01692772 0 -4.0367669585 -3.4832071656 0.203359194 0 -2.7116640127 -4.6097177689 0.5664998179 0 1.9377119688 -1.2170768137 2.4044398612 0 0.8922479634 -0.9160056097 3.8337748212 0 2.0372417829 0.3404186685 3.2743696 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0617,-.5685,-1.6247;.3971,.1607,2.1133;-3.1078,-.9827,-.6638;-.4793,-.7875,1.6268;-2.1617,-2.6089,.6046;-1.1124,1.5233,-.9485;-.6554,.5932,-2.0555;-1.4308,1.0882,.347;1.333,-.4463,-1.1181;1.9538,-1.6652,-.7806;1.9799,.7709,-.9205;-1.2514,2.8804,-1.2559;3.2635,.815,-.3575;-1.8707,2.0138,1.3015;3.2304,-1.6028,-.229;-1.3167,-.3346,.7697;3.8819,-.385,-.0116;-1.7081,3.7932,-.3097;-2.018,3.3584,.9781;1.2454,-2.9715,-1.0187;3.9311,2.148,-.1267;-2.274,-1.3425,.1749;-2.9729,-3.6841,.0549;1.3737,-.4656,2.961;-1.5286,.1859,-2.5684;-.0605,1.1485,-2.7875;1.4904,1.7021,-1.1735;-.9918,3.2246,-2.2522;-2.1048,1.668,2.302;3.7272,-2.5296,.0415;4.8731,-.3757,.4297;-1.8108,4.8401,-.5737;-2.3663,4.0606,1.7271;1.0145,-3.1095,-2.0803;1.8613,-3.8116,-.6905;.2923,-3.0113,-.4846;3.3343,2.7731,.5459;4.9227,2.0267,.3154;4.0444,2.7016,-1.0647;-1.4296,-2.8217,1.2677;-2.7899,-3.8039,-1.0169;-4.0368,-3.4832,.2034;-2.7117,-4.6097,.5665;1.9377,-1.2171,2.4044;.8922,-.916,3.8338;2.0372,.3404,3.2744; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/octan #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 dimoxystrobin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1278 A 1134 A 1134 1634 1278 87 87 2179.0710564160 46 46 46 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 -0.0541695092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.823156 0.000000 3.337659 4.615621 0.000000 3.303431 1.379849 3.491957 0.000000 3.751878 4.061414 2.269024 2.681994 0.000000 2.492183 3.675561 3.215995 3.517505 4.537476 0.000000 1.431486 4.321269 3.230233 3.936567 4.427054 1.516358 0.000000 2.976510 2.705763 2.850005 2.461987 3.777475 1.403284 2.572647 0.000000 1.373966 3.418447 4.495997 3.306815 4.456186 3.144438 2.431583 3.484178 0.000000 2.344272 3.759221 5.108722 3.533549 4.443787 4.426762 3.678794 4.506491 1.408964 0.000000 2.443293 3.475775 5.387522 3.868465 5.559020 3.182583 2.874799 3.652408 1.392571 2.440325 0.000000 3.708803 4.633112 4.326719 4.728624 5.867152 1.398457 2.495249 2.411171 4.214850 5.582327 3.873462 0.000000 3.710971 3.840379 6.627058 4.529209 6.487047 4.471998 4.276623 4.754695 2.428198 2.836477 1.402282 5.045502 0.000000 4.354879 3.039060 3.791001 3.144679 4.683995 2.424583 3.842533 1.400484 4.708512 5.700657 4.616205 2.770424 5.527160 0.000000 3.613702 4.077195 6.383260 4.227358 5.548200 5.399058 4.822622 5.412959 2.393406 1.392072 2.770679 6.421887 2.421432 6.437683 0.000000 2.772629 2.233319 2.383895 1.280968 2.431840 2.538887 3.046295 1.488659 3.255249 3.856154 3.866049 3.800532 4.854873 2.470803 4.825090 0.000000 4.150927 4.117841 7.045453 4.676196 6.469304 5.427898 5.071602 5.524844 2.779445 2.438860 2.404131 6.209832 1.393555 6.369568 1.398174 5.257223 0.000000 4.887318 4.847472 4.989401 5.122823 6.483035 2.432229 3.794281 2.797422 5.279684 6.589858 4.807138 1.391780 5.795569 2.406071 7.315237 4.284600 6.985308 0.000000 5.149716 4.164884 4.767449 4.469528 5.980728 2.810632 4.325030 2.428336 5.486173 6.641132 5.126620 2.409731 6.012159 1.390788 7.322278 3.764793 7.056963 1.394128 0.000000 2.746484 4.509992 4.799133 3.839715 3.791500 5.076172 4.170736 5.050628 2.528723 1.504989 3.815146 6.366795 4.341366 6.320395 2.537184 4.088520 3.828298 7.415412 7.396277 0.000000 4.959415 4.632015 7.722390 5.580649 7.764403 5.148036 5.212809 5.486147 3.803079 4.344842 2.516640 5.354438 1.508594 5.976578 3.817027 5.874193 2.536002 5.877172 6.170676 5.849610 0.000000 3.048433 3.626592 1.236123 2.374251 1.342054 3.290031 3.367725 2.578545 3.935135 4.346469 4.874668 4.574517 5.966740 3.563221 5.525370 1.511993 6.232779 5.189515 4.775884 4.057713 7.125882 0.000000 4.662194 5.511491 2.798582 4.132662 1.454660 5.620036 5.302759 5.023712 5.513547 5.389444 6.732641 6.911898 7.700875 5.935838 6.549280 3.804294 7.607697 7.592283 7.166609 4.410717 9.039400 2.446568 0.000000 4.770849 1.436932 5.787128 2.305999 4.758824 5.041941 5.513979 4.136765 4.079372 3.971826 4.118572 5.989151 4.027868 4.407700 3.862206 3.472384 3.890272 6.191393 5.482566 4.704751 4.785934 4.673096 6.139829 0.000000 1.997130 5.062275 2.736133 4.432571 4.275434 2.141429 1.091552 3.053377 3.269784 4.330127 3.920141 3.009998 5.314849 4.293519 5.596464 3.385019 6.011386 4.259905 4.783468 4.479502 6.294452 3.227520 4.893207 6.278712 0.000000 2.077267 5.020199 4.282265 4.838319 5.480854 2.151430 1.094556 3.421490 2.696640 4.000248 2.791312 2.600714 4.130930 4.554772 4.994552 4.053543 5.059592 3.981050 4.784875 4.669963 4.900156 4.458754 6.317796 6.140672 1.769206 0.000000 2.720389 3.791260 5.348904 4.233128 5.923237 2.618539 2.571361 3.349938 2.154886 3.421724 1.082008 2.985375 2.143985 4.185673 3.852584 3.975394 3.380144 3.917779 4.436303 4.682641 2.692907 5.025786 7.102143 4.669782 3.654995 2.305794 0.000000 3.986359 5.511195 4.970089 5.604104 6.600021 2.146742 2.660147 3.393059 4.490649 5.895121 4.077325 1.085538 5.244314 3.855848 6.724875 4.680327 6.465429 2.146985 3.391980 6.702145 5.469127 5.328543 7.548315 6.811072 3.101967 2.337560 3.105229 0.000000 5.011442 2.926961 4.102289 3.021218 4.601856 3.401783 4.716394 2.147685 5.290130 6.089771 5.279564 3.854497 6.051336 1.084111 6.750441 2.641949 6.738560 3.390454 2.148872 6.616410 6.523882 3.690094 5.869276 4.133597 5.123422 5.509298 5.000532 4.939886 0.000000 4.478692 4.756048 7.043272 4.821133 5.916388 6.389676 5.775493 6.307729 3.378979 2.137290 3.856472 7.465847 3.400112 7.318993 1.085813 5.548816 2.150910 8.345359 8.279695 2.734717 4.685055 6.119016 6.798869 4.280554 6.466001 5.989854 4.938368 7.787234 7.532787 0.000000 5.235284 4.812121 8.078307 5.500110 7.382934 6.428980 6.138345 6.472202 3.864406 3.413250 3.392435 7.138168 2.151387 7.207584 2.153676 6.199270 1.085067 7.825546 7.856906 4.690084 2.750585 7.216767 8.523268 4.319883 7.091284 6.083923 4.281428 7.385898 7.508213 2.470509 0.000000 5.819208 5.830178 5.966157 6.187469 7.549797 3.410197 4.644032 3.881862 6.174551 7.518908 5.572010 2.149067 6.480431 3.392376 8.187990 5.369041 7.747503 1.084478 2.155561 8.399993 6.357412 6.244945 8.625925 7.126420 5.071478 4.646749 4.593913 2.469356 4.291648 9.239090 8.537306 0.000000 6.209501 4.795289 5.630362 5.203365 6.766423 3.894794 5.409119 3.408081 6.487811 7.598497 6.059791 3.396191 6.824518 2.148535 8.199010 4.619142 7.862996 2.157165 1.084185 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-.5442,-1.633;.3028,.125,2.1215;-3.1992,-.554,-.8074;-.6659,-.7023,1.5914;-2.5219,-2.2914,.4854;-.8911,1.6781,-.9885;-.51,.7007,-2.0834;-1.3165,1.2832,.2892;1.2888,-.5865,-1.0734;1.7349,-1.8756,-.7207;2.0764,.5378,-.839;-.8433,3.0428,-1.2899;3.3304,.4162,-.2232;-1.6748,2.2544,1.2324;2.9847,-1.9781,-.1164;-1.4021,-.1439,.7043;3.7761,-.8538,.1379;-1.2196,4.0035,-.3558;-1.6361,3.6078,.9144;.8767,-3.0803,-.9988;4.1518,1.6525,.0461;-2.454,-1.0197,.062;-3.4393,-3.2527,-.1064;1.1553,-.6232,3.0037;-1.4056,.4096,-2.6352;.1809,1.1779,-2.7855;1.7204,1.5245,-1.1042;-.5004,3.3541,-2.2717;-1.9927,1.9382,2.2195;3.3478,-2.9615,.1666;4.741,-.9723,.6199;-1.1771,5.0557,-.6151;-1.9235,4.3464,1.6542;.6749,-3.1844,-2.0701;1.3664,-3.993,-.6525;-.0953,-2.9999,-.5049;3.6117,2.3465,.6987;5.1004,1.4045,.5277;4.3739,2.1901,-.8817;-1.8512,-2.5977,1.1764;-3.2282,-3.3916,-1.1706;-4.4743,-2.9184,-.0002;-3.3197,-4.2057,.4079;1.642,-1.4388,2.4646;.5842,-1.0113,3.852;1.9022,.0907,3.3509; 0.2901474 0.2472555 0.1821739 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= 1134 RedAO= T EigKep= 1.04D-06 NBF= 1134 NBsUse= 1127 1.00D-06 EigRej= 9.50D-07 NBFU= 1127 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= 1255 1250 1254 1255 1255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.77009597243 -1072.83634711186 -0.066251139432 -1072.83639989360 -0.000052781736 -1072.83659888129 -0.000198987699 -1072.83662549115 -0.000026609855 -1072.83663020907 -0.000004717921 -1072.83663042711 -0.000000218039 -1072.83663047859 -0.000000051486 -1072.83663048041 -0.000000001813 -1072.83663048098 -0.000000000572 -1072.83663048073 0.000000000253 -1072.83663048111 -0.000000000382 -1072.83663048 12 1.067861095702e+03 -6.859444463791e+03 2.539727896329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243423782 LenY= 4241789220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.47393 1.48275 1.48717 1.49093 1.49678 1.50197 1.50950 1.51132 1.51309 1.51725 1.52942 1.53369 1.53856 1.54383 1.54659 1.55134 1.55545 1.56099 1.56357 1.57190 1.58387 1.58524 1.59044 1.59542 1.60087 1.60644 1.61865 1.62439 1.63095 1.63660 1.64562 1.64973 1.65356 1.65408 1.66469 1.67086 1.67370 1.67971 1.69419 1.69895 1.70154 1.70783 1.71592 1.72353 1.73076 1.75049 1.75574 1.76246 1.77058 1.77568 1.78310 1.79290 1.79404 1.80192 1.81167 1.82366 1.83395 1.83925 1.84730 1.86227 1.87312 1.87618 1.88131 1.89146 1.89510 1.90445 1.91989 1.92525 1.93222 1.94366 1.94734 1.95187 1.96342 1.97404 1.97918 1.98627 1.99369 1.99794 2.01145 2.01232 2.02760 2.03511 2.04046 2.04553 2.05443 2.06716 2.07063 2.07714 2.07927 2.08329 2.08658 2.09562 2.09783 2.10389 2.11937 2.12366 2.12781 2.13413 2.13740 2.14426 2.15524 2.16771 2.17182 2.18052 2.19761 2.20332 2.20613 2.21589 2.22326 2.23745 2.24602 2.25565 2.26003 2.26737 2.27748 2.29196 2.29940 2.31701 2.32477 2.32889 2.34791 2.37132 2.38054 2.39045 2.40350 2.40914 2.41681 2.42860 2.43887 2.44398 2.46138 2.48916 2.50001 2.50329 2.51251 2.51575 2.52745 2.53793 2.54167 2.55555 2.56145 2.58156 2.59342 2.60226 2.61242 2.61962 2.64563 2.65497 2.66392 2.68668 2.68923 2.69424 2.70849 2.72284 2.72945 2.73983 2.74601 2.75706 2.76347 2.77309 2.77817 2.78228 2.79302 2.79967 2.80633 2.81625 2.82191 2.82913 2.83661 2.84086 2.84586 2.86308 2.87240 2.87716 2.88353 2.88723 2.89113 2.89740 2.90601 2.91134 2.91241 2.91894 2.92162 2.92603 2.92958 2.93873 2.94141 2.94926 2.95417 2.96597 2.97218 2.97625 2.97760 2.98930 2.99645 2.99709 3.00645 3.01363 3.02419 3.03457 3.03827 3.04756 3.06004 3.07193 3.08015 3.08228 3.09194 3.10333 3.10665 3.11371 3.12781 3.12875 3.13699 3.14549 3.15012 3.16236 3.16812 3.18329 3.18490 3.18905 3.20188 3.20680 3.20832 3.21264 3.21583 3.22698 3.23341 3.24162 3.24795 3.25076 3.26022 3.26414 3.26985 3.27842 3.28235 3.28644 3.29548 3.30109 3.30692 3.31389 3.31880 3.32373 3.32927 3.33928 3.34233 3.34693 3.35354 3.36017 3.36875 3.37667 3.38543 3.39333 3.39627 3.40522 3.41299 3.41503 3.42064 3.43680 3.43948 3.44689 3.45256 3.45927 3.47295 3.48059 3.48508 3.49025 3.50389 3.51587 3.51741 3.52804 3.53328 3.53861 3.54407 3.54813 3.55459 3.56213 3.56964 3.57481 3.58474 3.58657 3.59212 3.59470 3.60284 3.60449 3.61839 3.62777 3.63896 3.64469 3.64947 3.66028 3.66535 3.67084 3.67514 3.68721 3.69507 3.69932 3.70888 3.72068 3.72654 3.73317 3.74409 3.75058 3.76928 3.77452 3.78353 3.79409 3.80283 3.80815 3.81925 3.82642 3.83524 3.84267 3.85693 3.86990 3.87873 3.88875 3.89108 3.90097 3.90744 3.93206 3.94978 3.95347 3.96389 3.97570 3.98923 4.00182 4.00991 4.02941 4.04469 4.05333 4.07161 4.08366 4.09904 4.10770 4.11896 4.13448 4.13679 4.14201 4.15427 4.16263 4.17741 4.18023 4.19002 4.21114 4.21977 4.23133 4.23532 4.24113 4.24836 4.25978 4.26848 4.27382 4.27949 4.28331 4.29006 4.29540 4.30393 4.30966 4.31340 4.32260 4.32566 4.33224 4.33670 4.34387 4.35240 4.35936 4.36197 4.36369 4.37248 4.37795 4.38244 4.38749 4.39175 4.40359 4.40911 4.42361 4.42396 4.42986 4.44231 4.44778 4.44942 4.45679 4.45926 4.46800 4.47906 4.48149 4.48885 4.49452 4.50694 4.51805 4.52625 4.53130 4.53642 4.53862 4.54963 4.55493 4.56388 4.57304 4.59103 4.59730 4.60022 4.61446 4.62382 4.63357 4.64806 4.66432 4.66919 4.67871 4.69181 4.69615 4.70428 4.71339 4.72010 4.74002 4.74399 4.75365 4.77655 4.78619 4.79664 4.81235 4.82120 4.83757 4.86651 4.87403 4.90642 4.91202 4.91683 4.94670 4.96036 4.98651 4.99017 4.99329 5.01229 5.06247 5.08618 5.11993 5.14568 5.15758 5.16846 5.18563 5.24382 5.28389 5.30539 5.33397 5.35012 5.35836 5.37777 5.38994 5.41632 5.42811 5.46909 5.49040 5.50092 5.50767 5.56641 5.62322 5.62563 5.64729 5.67242 5.68620 5.68847 5.73020 5.74618 5.75846 5.77242 5.77889 5.81523 5.82280 5.82514 5.83124 5.83926 5.84694 5.85889 5.87104 5.88796 5.90542 5.91357 5.92203 5.93427 5.95077 5.96869 5.97130 5.97821 5.99482 5.99765 6.04217 6.09821 6.12262 6.13162 6.21275 6.30167 6.32984 6.39337 6.43420 6.48439 6.58620 6.62171 6.68323 6.83282 6.83912 6.98371 7.08164 7.10493 7.14431 7.14494 7.17358 7.18861 7.19628 7.20796 7.22729 7.23065 7.23252 7.29157 7.29284 7.29994 7.30887 7.32417 7.32601 7.33386 7.33797 7.35732 7.36311 7.37169 7.37548 7.37876 7.38613 7.39640 7.40441 7.40926 7.43570 7.45232 7.45737 7.47107 7.47490 7.49074 7.50280 7.51546 7.53352 7.56380 7.56904 7.57644 7.60761 7.62839 7.64065 7.65249 7.67487 7.67812 7.69334 7.71321 7.72097 7.75256 7.79148 7.81175 7.82249 7.84032 7.86658 7.88256 7.89387 7.90342 7.96592 7.96667 7.96986 7.97383 7.97777 7.98595 7.99144 7.99960 8.00353 8.02484 8.05722 8.07637 8.08468 8.08901 8.13370 8.16658 8.17900 8.20337 8.21119 8.26301 8.28600 8.30940 8.33599 8.34344 8.37495 8.39587 8.40458 8.44643 8.45899 8.50271 8.50797 8.56211 8.63142 8.63388 8.80071 8.90510 9.39995 9.40518 10.32642 10.40364 10.50173 10.61059 10.65745 10.86309 11.11662 11.22440 11.29044 11.37484 14.44312 14.45254 14.50429 14.51343 14.52155 14.52814 14.60689 14.64600 14.68455 14.85171 14.88958 15.09004 15.12107 15.12902 15.17922 24.06154 24.14549 24.31458 24.38144 24.43708 24.45616 24.47204 24.96961 24.97379 24.97633 25.00912 25.09833 25.23040 25.36494 25.37625 25.40925 25.42565 25.77997 25.78962 36.16215 36.31304 50.28440 50.34502 50.46375 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 38 39 40 41 42 43 44 45 46 O O O N N C C C C 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 H H H H H H H -0.565337 -0.128105 -0.908828 -0.823664 -0.789820 0.524820 -0.052750 0.976250 0.703316 0.354989 -0.735056 -0.509132 0.553958 -0.464705 -0.441605 0.716910 -0.627447 -0.447294 -0.363977 -0.530693 -0.561604 0.627568 -0.109285 -0.190325 0.190307 0.182653 0.181177 0.147036 0.157929 0.138883 0.141609 0.153418 0.153767 0.175245 0.136119 0.259147 0.173091 0.137908 0.169131 0.295494 0.169527 0.153120 0.154032 0.195748 0.163735 0.162737 -0.00000 2.7052 -0.8594 2.6769 3.9016 -150.1676 -117.3048 -133.6989 6.8128 -2.4828 -7.5472 -16.4439 16.4190 0.0249 6.8128 -2.4828 -7.5472 47.4519 -21.8027 21.1687 -40.0923 -29.1542 50.4081 -2.4347 8.8294 5.2696 -8.8188 -4407.3596 -3167.5272 -1375.0548 159.6432 6.7059 71.2319 -36.2685 45.6680 -35.6728 -1199.8777 -987.5392 -803.4221 -15.9122 -26.7104 2.1022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 APULGAR 2022-05-02T00:00:00.000 0 Single Point dimoxystrobinCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.8366305 RMSD=2.700e-09 Dipole=1.1412914,-0.1911633,1.0085433 Quadrupole=-13.1792613,12.9918807,0.1873806,1.5638322,-0.5828435,-5.9786547 PG=C01 [X(C19H22N2O3)] 0 0.0616545154 -0.5684971293 -1.6246838042 0 0.3971400045 0.1607330747 2.1132559788 0 -3.1077557581 -0.9827048809 -0.6638312764 0 -0.4793079751 -0.7875121774 1.6267852322 0 -2.1617478244 -2.6089418007 0.6045894186 0 -1.1123558751 1.5232763828 -0.9485489891 0 -0.6553521491 0.5931572448 -2.0555128179 0 -1.43080697 1.088178869 0.3470146203 0 1.3329545635 -0.4462931996 -1.1180829834 0 1.9538225384 -1.6652278913 -0.7805909472 0 1.9798993843 0.7709449832 -0.9204750362 0 -1.2513914764 2.8804351971 -1.2559111302 0 3.2634593144 0.8149850581 -0.3575094427 0 -1.8707393761 2.0137622194 1.3015355022 0 3.2304124516 -1.6028064329 -0.2289685794 0 -1.3166682261 -0.3346441352 0.7696873985 0 3.8819306986 -0.384950521 -0.0116144704 0 -1.7080923234 3.7932423436 -0.3097293622 0 -2.0179587339 3.3583803646 0.9780871045 0 1.245431369 -2.9715470072 -1.0187163568 0 3.9311190891 2.147960264 -0.126718624 0 -2.2740281909 -1.342508686 0.1748814499 0 -2.9728827033 -3.6840664511 0.0548585215 0 1.3737360669 -0.4656019875 2.9610394107 0 -1.5286166713 0.1858607201 -2.5683523164 0 -0.0604755222 1.1484750681 -2.7874946539 0 1.4903677161 1.7021214726 -1.1734787563 0 -0.991750551 3.2246104245 -2.2521654837 0 -2.1047613037 1.6680322859 2.302035821 0 3.7272459324 -2.5296344688 0.0414670252 0 4.8731375263 -0.3756634122 0.4297381235 0 -1.8107790932 4.8400747601 -0.5737186077 0 -2.3663352555 4.0605884844 1.7270823058 0 1.0144983676 -3.1094586855 -2.0802648955 0 1.861333919 -3.8116294198 -0.6904566196 0 0.292325845 -3.0112994927 -0.484624195 0 3.334332034 2.7730947784 0.5458816496 0 4.9226567834 2.0266777449 0.315361792 0 4.0443851389 2.7016479386 -1.0647199611 0 -1.4295543432 -2.8216753109 1.2677129596 0 -2.789938418 -3.8038665408 -1.01692772 0 -4.0367669585 -3.4832071656 0.203359194 0 -2.7116640127 -4.6097177689 0.5664998179 0 1.9377119688 -1.2170768137 2.4044398612 0 0.8922479634 -0.9160056097 3.8337748212 0 2.0372417829 0.3404186685 3.2743696