Gaussian 16 GINC-CIBELES2-065 APULGAR Optimization kresoxim_methyl CONF7 octanol EM64L-G16RevC.01 10-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1992,-1.2733,.6614;-.568,1.7191,-1.207;-.6002,-.1193,2.9651;.4571,2.8983,.4245;-.1864,.909,2.1523;-1.2635,-1.5815,.3927;.0792,-2.1448,.8226;-1.6053,-.2167,.4611;-2.219,-2.4885,-.0826;1.5644,-.8488,-.593;-2.8764,.201,.0372;2.5601,.1513,-.6086;-.6753,.8323,.9631;-3.4897,-2.0705,-.4734;-3.8199,-.7156,-.4181;1.0117,-1.3354,-1.7809;2.9718,.6439,-1.8492;3.1331,.6662,.6857;1.4433,-.8174,-3.0056;2.422,.1729,-3.0462;-.1995,1.938,.0625;-.1101,2.6922,-2.1704;.0889,-.0431,4.2241;.0605,-2.3467,1.8973;.262,-3.0942,.3039;-1.955,-3.5408,-.1519;-3.1206,1.2586,.0738;-4.2114,-2.7973,-.8345;-4.8011,-.3732,-.7329;.241,-2.0958,-1.7633;3.7359,1.4168,-1.8734;3.5646,-.1469,1.2809;3.9148,1.407,.4973;2.359,1.1335,1.3037;1.0042,-1.1948,-3.9248;2.7564,.5789,-3.9963;.9777,2.7768,-2.1342;-.5648,3.666,-1.9697;-.4305,2.3115,-3.1394;-.0991,.9186,4.7119;1.1644,-.1889,4.082;-.3228,-.8557,4.8256; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3626762/Gau-27950.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3626762/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 kresoxim_methyl CONF7 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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) 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4283 1.3737 1.3398 1.4438 1.3744 1.4373 1.2184 1.288 1.5182 1.4086 1.4005 1.0937 1.0972 1.4035 1.4891 1.3936 1.0872 1.4113 1.3976 1.392 1.0861 1.3968 1.5063 1.5034 1.3957 1.0861 1.0858 1.398 1.0828 1.3989 1.0872 1.0961 1.0933 1.0953 1.3929 1.0864 1.086 1.0916 1.0934 1.0894 1.0945 1.0946 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.0027 115.7753 109.5165 112.782 124.0748 117.3377 118.5816 115.7987 103.7064 110.1192 109.3706 109.544 107.9141 119.5676 123.1909 117.2411 121.5339 118.8661 119.5988 114.6194 124.2953 121.0836 121.1077 118.9044 119.987 117.8839 120.0746 122.0376 126.172 112.9071 120.9184 119.7229 119.8961 120.3733 119.4614 119.9809 120.5563 119.5698 120.805 119.6161 121.6955 118.535 119.7687 111.2722 110.83 111.211 108.344 106.7592 108.2658 120.3901 119.1922 120.4175 119.3751 120.1195 120.5053 123.9571 111.1252 124.9041 110.2538 110.2365 105.3544 109.8348 110.4679 110.6179 110.7675 110.5019 105.2119 110.099 110.1038 110.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -62.8553 177.3371 62.0898 171.4702 -8.0684 1.4056 -177.31 56.3056 -65.1271 175.5048 174.1649 58.4967 -63.7911 177.4482 0.752 -178.6756 -30.9881 85.6863 -156.2284 149.9098 -93.4158 24.6695 179.9957 0.2247 -0.9126 179.3164 178.6147 -1.7866 -0.5383 179.0603 1.6909 -178.6459 -178.5246 1.1385 -62.4285 116.9569 117.7955 -62.819 1.2416 -179.7653 -178.3542 0.6389 -179.2747 0.0147 0.2801 179.5696 179.0147 0.1186 -0.4955 -179.3916 -0.9927 179.4266 179.3477 -0.233 0.1321 179.8046 -179.1425 0.53 57.2977 177.9265 -61.5847 -123.4432 -2.8144 117.6744 170.965 -7.7359 -8.4964 172.8027 -0.4681 179.1101 -179.4563 0.1219 0.2987 -179.5412 179.2081 -0.6319 -0.3234 179.5826 -179.9919 -0.086 0.1034 -179.8021 179.9414 0.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2054.7656245946 42 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= 620 RedAO= T EigKep= 1.11D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.46D-07 NBFU= 616 Berny optimization. local minimum Step number 21 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00425 0.00477 0.00884 0.00968 0.01226 0.01343 0.01505 0.01649 0.01697 0.01728 0.02047 0.02097 0.02106 0.02111 0.02116 0.02130 0.02138 0.02145 0.02153 0.02158 0.02161 0.02174 0.02192 0.02347 0.02652 0.03086 0.04215 0.05117 0.05995 0.06580 0.07137 0.07199 0.07774 0.10132 0.10174 0.10367 0.10695 0.10726 0.12304 0.15254 0.15701 0.15874 0.15984 0.15988 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16014 0.16022 0.16042 0.16055 0.16100 0.16117 0.16973 0.21755 0.21992 0.22055 0.22384 0.22758 0.24064 0.24453 0.24503 0.24727 0.24952 0.25099 0.25315 0.25716 0.26121 0.26697 0.28575 0.30810 0.31884 0.32211 0.32813 0.33739 0.33907 0.34090 0.34207 0.34290 0.34301 0.34411 0.34433 0.34581 0.34665 0.34799 0.34968 0.35134 0.35189 0.35235 0.35271 0.35290 0.35296 0.35407 0.35575 0.38637 0.38729 0.39767 0.40392 0.41258 0.41715 0.41999 0.43788 0.44357 0.45411 0.45895 0.46084 0.46319 0.46446 0.46664 0.47161 0.49873 0.55504 0.56884 0.69306 0.93181 0.99951 -1.66742967e-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 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 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 2.70515 2.59419 2.52154 2.73346 2.59086 2.72070 2.29380 2.42363 2.86477 2.65475 2.64280 2.06312 2.06810 2.64694 2.81474 2.63030 2.05126 2.66262 2.63604 2.62791 2.04972 2.63477 2.84467 2.84334 2.63410 2.04928 2.04873 2.63960 2.04307 2.64053 2.05142 2.06973 2.06326 2.06583 2.62804 2.04975 2.04903 2.06001 2.06258 2.05484 2.06493 2.06472 2.05963 2.09908 2.03548 1.92182 1.97524 2.15660 2.05547 2.07088 2.01404 1.81040 1.92097 1.90991 1.91653 1.88571 2.08890 2.14846 2.04583 2.11930 2.07608 2.08777 2.00239 2.16785 2.11290 2.11146 2.07914 2.09256 2.05801 2.09649 2.12867 2.19795 1.98100 2.10422 2.08968 2.09323 2.10017 2.08583 2.09350 2.10383 2.08756 2.10966 2.08581 2.12401 2.07011 2.08905 1.93897 1.93335 1.94416 1.89007 1.86274 1.89203 2.10043 2.08087 2.10187 2.08339 2.09668 2.10311 2.16502 1.93323 2.18474 1.92144 1.92080 1.83619 1.92286 1.92927 1.93169 1.92770 1.92453 1.83464 1.92804 1.92345 1.92357 -1.16088 3.03362 1.01980 3.04484 -0.08741 0.03288 -3.08888 1.00502 -1.11778 3.08394 3.08664 1.05404 -1.08189 3.12841 0.03104 -3.11720 -0.61193 1.42120 -2.79491 2.55337 -1.69668 0.37039 -3.13025 0.01091 -0.01256 3.12860 3.10983 -0.04025 -0.00925 3.12386 0.02558 -3.12314 -3.11560 0.01886 -1.15613 1.99254 1.98504 -1.14947 0.01843 -3.13847 -3.11462 0.01166 -3.12209 0.01322 0.01049 -3.13739 3.11941 -0.00309 -0.01228 -3.13477 -0.01646 3.13209 3.13231 -0.00232 -0.00148 3.13374 -3.13666 -0.00144 1.08876 -3.09292 -0.98546 -2.05938 0.04213 2.14958 2.94442 -0.17707 -0.20342 2.95828 -0.00546 3.12913 -3.13168 0.00291 0.00491 -3.13163 3.12766 -0.00887 -0.00564 3.13209 -3.14079 -0.00306 0.00391 -3.13381 3.14039 0.00266 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00002 -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 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00000 0.00004 -0.00003 -0.00001 0.00009 0.00009 0.00009 0.00015 0.00004 0.00004 0.00004 -0.00004 -0.00002 -0.00019 -0.00020 -0.00018 -0.00013 -0.00014 -0.00013 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00009 0.00003 0.00005 -0.00006 -0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00026 0.00024 0.00025 0.00028 0.00026 0.00028 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00009 0.00010 0.00010 -0.00015 -0.00013 0.00002 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00007 -0.00007 -0.00003 -0.00002 -0.00012 -0.00012 -0.00011 -0.00007 -0.00008 -0.00007 0.00004 0.00004 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00006 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00037 0.00035 0.00037 0.00039 0.00037 0.00039 -0.00009 -0.00008 -0.00009 -0.00008 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.70517 2.59419 2.52153 2.73346 2.59086 2.72070 2.29380 2.42362 2.86476 2.65474 2.64280 2.06312 2.06810 2.64693 2.81475 2.63030 2.05125 2.66262 2.63603 2.62791 2.04972 2.63476 2.84467 2.84334 2.63410 2.04928 2.04873 2.63960 2.04307 2.64053 2.05142 2.06974 2.06326 2.06583 2.62804 2.04975 2.04903 2.06001 2.06258 2.05484 2.06493 2.06472 2.05963 2.09908 2.03550 1.92182 1.97526 2.15659 2.05548 2.07088 2.01406 1.81039 1.92095 1.90991 1.91654 1.88572 2.08890 2.14846 2.04582 2.11930 2.07608 2.08778 2.00240 2.16785 2.11290 2.11146 2.07914 2.09257 2.05801 2.09650 2.12866 2.19795 1.98100 2.10422 2.08968 2.09324 2.10016 2.08583 2.09351 2.10383 2.08756 2.10965 2.08581 2.12401 2.07011 2.08905 1.93897 1.93335 1.94418 1.89006 1.86274 1.89203 2.10043 2.08087 2.10187 2.08339 2.09668 2.10311 2.16504 1.93323 2.18473 1.92145 1.92080 1.83618 1.92286 1.92927 1.93169 1.92769 1.92452 1.83464 1.92804 1.92346 1.92357 -1.16079 3.03371 1.01990 3.04470 -0.08754 0.03289 -3.08886 1.00503 -1.11777 3.08396 3.08670 1.05397 -1.08196 3.12834 0.03101 -3.11723 -0.61205 1.42108 -2.79502 2.55330 -1.69676 0.37033 -3.13021 0.01095 -0.01257 3.12859 3.10980 -0.04027 -0.00924 3.12388 0.02558 -3.12314 -3.11561 0.01886 -1.15607 1.99260 1.98510 -1.14941 0.01842 -3.13848 -3.11464 0.01165 -3.12206 0.01327 0.01050 -3.13736 3.11938 -0.00311 -0.01229 -3.13478 -0.01645 3.13209 3.13232 -0.00233 -0.00148 3.13374 -3.13669 -0.00147 1.08913 -3.09257 -0.98510 -2.05899 0.04250 2.14997 2.94434 -0.17715 -0.20350 2.95820 -0.00546 3.12914 -3.13169 0.00292 0.00491 -3.13163 3.12766 -0.00887 -0.00564 3.13211 -3.14080 -0.00305 0.00392 -3.13382 3.14039 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000708 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.376765e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4315 1.3728 1.3343 1.4465 1.371 1.4397 1.2138 1.2825 1.516 1.4048 1.3985 1.0918 1.0944 1.4007 1.4895 1.3919 1.0855 1.409 1.3949 1.3906 1.0847 1.3943 1.5053 1.5046 1.3939 1.0844 1.0841 1.3968 1.0811 1.3973 1.0856 1.0953 1.0918 1.0932 1.3907 1.0847 1.0843 1.0901 1.0915 1.0874 1.0927 1.0926 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.2687 116.6244 110.1121 113.1729 123.5643 117.7696 118.6526 115.3962 103.7283 110.0637 109.43 109.8092 108.0433 119.6849 123.0978 117.2172 121.427 118.9505 119.6207 114.7287 124.2088 121.0603 120.9778 119.1259 119.895 117.9153 120.12 121.9637 125.933 113.5031 120.5628 119.73 119.9335 120.3307 119.509 119.9489 120.5409 119.6086 120.8746 119.5079 121.697 118.6085 119.6936 111.0949 110.7729 111.3922 108.2932 106.7271 108.4051 120.3458 119.2251 120.4285 119.3692 120.131 120.4994 124.0467 110.766 125.1766 110.0906 110.0537 105.2059 110.1716 110.539 110.6779 110.4489 110.2673 105.1172 110.4684 110.2056 110.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 -66.5133 173.8136 58.4305 174.4567 -5.0081 1.8837 -176.9801 57.5832 -64.0439 176.697 176.8513 60.3919 -61.9877 179.2445 1.7782 -178.6025 -35.0607 81.4289 -160.1363 146.2976 -97.2128 21.222 -179.3502 0.6251 -0.7198 179.2554 178.18 -2.306 -0.5302 178.9838 1.4657 -178.9425 -178.511 1.0808 -66.2414 114.1641 113.7344 -65.86 1.056 -179.821 -178.4548 0.6682 -178.8823 0.7574 0.601 -179.7593 178.7288 -0.1768 -0.7037 -179.6093 -0.9431 179.4557 179.4683 -0.1329 -0.0846 179.5502 -179.7172 -0.0825 62.3815 -177.2111 -56.4629 -117.9937 2.4137 123.1619 168.7031 -10.1451 -11.655 169.4968 -0.3128 179.286 -179.4322 0.1665 0.2811 -179.4291 179.2019 -0.5083 -0.3234 179.4558 -179.9543 -0.1751 0.2242 -179.5541 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522239686 PCM SMD-Coulomb. 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7.106784 7.055289 6.865473 8.508103 5.744899 6.840594 5.181253 9.053666 9.741589 7.972289 8.182566 8.556684 1.790146 1.790128 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2926,.4997,-1.7077;-.6668,-.3343,1.9546;2.3939,1.9745,-.4882;-.6278,1.8934,2.2754;1.3543,2.0167,.4047;1.56,-.9523,-.8903;.887,-.2377,-2.0454;1.6078,-.4412,.4174;2.1884,-2.173,-1.1565;-1.4218,-.1568,-1.2852;2.2641,-1.1645,1.4214;-2.4716,.6851,-.8675;.9871,.8555,.807;2.8615,-2.8752,-.1608;2.8972,-2.3698,1.1377;-1.5538,-1.5449,-1.2467;-3.6421,.0872,-.4024;-2.3082,2.1805,-.923;-2.739,-2.1126,-.7734;-3.7855,-1.3016,-.3478;-.1753,.8911,1.7617;-1.8348,-.4384,2.8014;2.7031,3.3023,-.951;1.5617,.5218,-2.4453;.6674,-.9512,-2.8457;2.1403,-2.5806,-2.1614;2.2806,-.7698,2.4315;3.3429,-3.8183,-.3949;3.4078,-2.9115,1.9259;-.744,-2.1882,-1.5621;-4.4554,.7253,-.0708;-2.1589,2.5228,-1.9527;-3.1905,2.6817,-.5198;-1.4347,2.5077,-.3529;-2.8314,-3.1928,-.7375;-4.7039,-1.7397,.0268;-2.643,.1743,2.4017;-1.59,-.1226,3.8171;-2.1083,-1.4907,2.782;2.9951,3.9402,-.1133;1.8453,3.7295,-1.4757;3.54,3.1762,-1.6378; 0.3444242 0.2507316 0.2215490 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= 642 642 642 642 642 MxSgAt= 42 MxSgA2= 42. 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= 620 RedAO= T EigKep= 1.10D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.06D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 9.82606285e-01 -1.26986324e+00 -7.44473199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 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 -0.000018775 -0.000081158 -0.001526072 0.001959469 0.001983991 0.004819284 0.002031061 0.003113314 -0.000826614 -0.004582556 -0.005392621 -0.002588932 -0.004746459 -0.003095539 -0.004633634 -0.001160017 0.001365310 -0.000013782 -0.001179747 -0.002105532 0.000833973 -0.000792242 -0.001562636 -0.000375456 -0.000129025 0.000627752 0.000176326 0.001330845 0.000902698 -0.001025883 0.000342084 -0.000475515 0.000299963 -0.000447962 -0.000684874 -0.001153871 0.002381818 0.000994553 0.004019024 0.000705027 0.000235307 0.000175664 0.000638318 0.000057744 0.000265155 0.000813160 0.000418211 0.000768650 -0.000324022 -0.000527429 0.000327753 0.000541117 0.000248495 0.000330919 0.000398858 0.000178091 0.000168417 -0.000088592 -0.000644657 0.000829864 0.002045642 0.003802551 -0.000478378 0.000630606 0.001628669 -0.002754862 0.000776837 -0.000781791 0.003130156 -0.000149517 0.000076216 -0.001259459 -0.000073035 0.001283786 0.000468768 -0.000291660 0.001133393 -0.000022458 0.000019503 -0.001133380 -0.000040251 0.000745870 0.000798854 0.000387995 0.001056532 -0.000348765 0.000348946 0.000878098 0.000721550 -0.000228667 -0.000917774 -0.000719440 -0.000055911 -0.000322512 0.000594286 -0.000655523 -0.000760121 -0.000614065 -0.000091490 0.000811348 -0.000727481 -0.000635423 0.000427003 0.000483596 0.000980692 -0.000477345 -0.000369323 0.001005967 -0.001134508 -0.000353980 -0.000122695 0.000021341 -0.001155103 -0.000063354 0.000250310 0.000372934 0.001034260 -0.000335675 -0.000917854 -0.000825988 -0.001214990 -0.000072624 -0.000472252 0.000341686 0.000742468 -0.000520822 0.005392621 0.001468845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.29011815921 -1053.29011904258 -0.000000883369 -1053.29011901092 0.000000031660 -1053.29011906512 -0.000000054205 -1053.29011906542 -0.000000000298 -1053.29011906577 -0.000000000347 -1053.29011906580 -0.000000000037 -1053.29011906571 0.000000000096 -1053.29011906566 0.000000000045 -1053.29011907 9 1.048926865765e+03 -6.541037841275e+03 2.397488137409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830310888 LenY= 2829896796 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) PT112861.500S 2022-05-10T14:26:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.065114 0.056206 0.108050 -0.281750 -0.156528 0.532617 -0.577045 0.346242 -0.079728 -0.138260 -0.175459 0.284050 -0.420382 -0.333458 -0.410621 -0.019443 -0.225315 -0.630103 -0.325607 -0.200837 -0.084972 -0.232325 -0.270108 0.228661 0.186676 0.149328 0.155996 0.162776 0.163455 0.174167 0.144984 0.174092 0.158802 0.194004 0.154467 0.152055 0.191677 0.184470 0.184696 0.178998 0.176653 0.183932 -0.00000 -19.18757 -19.18033 -19.15513 -19.12400 -14.38746 -10.31917 -10.23581 -10.23211 -10.23002 -10.21944 -10.21549 -10.19998 -10.19618 -10.18365 -10.18092 -10.18007 -10.17921 -10.17912 -10.17209 -10.17024 -10.17005 -10.16579 -10.15632 -1.12468 -1.11657 -1.06907 -1.03375 -0.90509 -0.86780 -0.85629 -0.78764 -0.77395 -0.76908 -0.74740 -0.74301 -0.70270 -0.69607 -0.67743 -0.64099 -0.61663 -0.61288 -0.59480 -0.58045 -0.56501 -0.54464 -0.53041 -0.52072 -0.50030 -0.49436 -0.49096 -0.48511 -0.48155 -0.47378 -0.46951 -0.45569 -0.45099 -0.44592 -0.43456 -0.42540 -0.42165 -0.41712 -0.41033 -0.40710 -0.39600 -0.38678 -0.38506 -0.38151 -0.37317 -0.36994 -0.36477 -0.35829 -0.35523 -0.34858 -0.32765 -0.32490 -0.31942 -0.30496 -0.29800 -0.27449 -0.26069 -0.25743 -0.24948 -0.22467 -0.06961 -0.02770 -0.02503 -0.00976 -0.00285 0.00506 0.01464 0.01626 0.01880 0.03031 0.03399 0.03452 0.03562 0.04176 0.04743 0.05269 0.05478 0.05647 0.05865 0.06415 0.06586 0.06834 0.07718 0.07766 0.08209 0.08561 0.08881 0.09154 0.09696 0.10242 0.10572 0.11064 0.11174 0.11604 0.11775 0.11908 0.12711 0.12982 0.13259 0.13441 0.14113 0.14188 0.14413 0.14529 0.14976 0.15298 0.15550 0.15776 0.16339 0.16520 0.16866 0.17128 0.17470 0.17702 0.18014 0.18299 0.18578 0.18824 0.19119 0.19211 0.19364 0.19736 0.20164 0.20370 0.20650 0.20923 0.21167 0.21634 0.21673 0.21873 0.21936 0.22309 0.22426 0.22647 0.23000 0.23395 0.24075 0.24097 0.24284 0.24695 0.24934 0.25477 0.25645 0.25780 0.25935 0.26251 0.26637 0.27307 0.27524 0.27866 0.27990 0.28079 0.28744 0.29175 0.29550 0.29874 0.30187 0.30371 0.30759 0.30932 0.31253 0.31686 0.31794 0.32261 0.32814 0.33386 0.33644 0.34091 0.34709 0.35094 0.35510 0.35670 0.36079 0.36229 0.36494 0.36977 0.37329 0.38008 0.38431 0.39153 0.39438 0.39679 0.40296 0.40764 0.41931 0.42351 0.42664 0.43549 0.44034 0.44941 0.45870 0.47224 0.47349 0.47817 0.48993 0.49643 0.50175 0.50754 0.51748 0.52816 0.53281 0.53567 0.54044 0.54786 0.55315 0.55507 0.55777 0.56089 0.57111 0.57633 0.58056 0.58351 0.59301 0.59676 0.60047 0.60483 0.60616 0.62231 0.62721 0.63165 0.63459 0.64433 0.65009 0.65877 0.66321 0.66642 0.67191 0.67333 0.67861 0.68422 0.68688 0.69486 0.69907 0.70800 0.71227 0.71509 0.71730 0.72151 0.72654 0.73026 0.73461 0.74074 0.74477 0.74678 0.75141 0.76586 0.76887 0.77207 0.77613 0.78216 0.78808 0.79067 0.79577 0.80276 0.80608 0.81488 0.82720 0.83191 0.83313 0.84011 0.84577 0.85516 0.86346 0.86987 0.87894 0.88953 0.90480 0.90754 0.92224 0.92761 0.93338 0.93651 0.94568 0.95858 0.96456 0.96938 0.98098 0.98830 0.99594 1.01021 1.01189 1.02312 1.02758 1.03344 1.04526 1.04791 1.05841 1.06044 1.06433 1.08018 1.08666 1.09482 1.10346 1.11048 1.11678 1.12726 1.13248 1.14960 1.15291 1.15780 1.16696 1.18299 1.20504 1.21087 1.21932 1.23056 1.24524 1.24986 1.27082 1.27759 1.29101 1.30300 1.31348 1.31515 1.32095 1.34340 1.34892 1.36174 1.39625 1.40187 1.40915 1.42134 1.43591 1.44133 1.44688 1.45422 1.46389 1.47793 1.48627 1.49133 1.50017 1.50580 1.52202 1.52704 1.53449 1.53926 1.54952 1.55320 1.55801 1.56528 1.56885 1.57664 1.58272 1.58714 1.59390 1.59423 1.60427 1.60497 1.62002 1.62462 1.62749 1.64188 1.64205 1.66167 1.66401 1.66922 1.67182 1.68643 1.69260 1.70035 1.71624 1.72306 1.73320 1.73767 1.74537 1.74783 1.76077 1.76794 1.77254 1.77840 1.78347 1.79290 1.79588 1.81085 1.81790 1.82558 1.82962 1.83954 1.84394 1.84746 1.87057 1.88242 1.88597 1.89544 1.90168 1.91689 1.92305 1.92685 1.93701 1.94214 1.94543 1.94776 1.96891 1.97210 1.97820 1.98420 1.99318 1.99850 2.00007 2.01067 2.02529 2.03099 2.03929 2.06289 2.06902 2.07931 2.08446 2.11102 2.12164 2.13437 2.14281 2.15417 2.15778 2.16232 2.18128 2.18649 2.20745 2.22701 2.23462 2.24370 2.25693 2.27977 2.29607 2.31177 2.33153 2.34646 2.35216 2.39185 2.40946 2.41609 2.42602 2.43837 2.44074 2.44402 2.45770 2.46597 2.48531 2.48787 2.50155 2.51550 2.52342 2.53279 2.54976 2.55917 2.56546 2.57772 2.58856 2.59292 2.60969 2.61541 2.63481 2.64140 2.65483 2.66231 2.67166 2.68922 2.69457 2.70431 2.71664 2.72255 2.73037 2.74679 2.75556 2.76220 2.76601 2.77204 2.77491 2.78567 2.79620 2.80186 2.81496 2.81730 2.82823 2.83691 2.83962 2.84774 2.85344 2.86582 2.86814 2.88109 2.88419 2.89439 2.90029 2.91218 2.92975 2.93639 2.93953 2.96115 2.98054 2.99188 3.01146 3.02398 3.02938 3.03555 3.04653 3.06454 3.07696 3.09876 3.11315 3.12494 3.14186 3.15464 3.16558 3.18499 3.18856 3.21245 3.22996 3.23695 3.25161 3.25630 3.28712 3.30590 3.33255 3.36339 3.37619 3.39463 3.40390 3.41550 3.44198 3.45579 3.53192 3.55525 3.56140 3.58561 3.59630 3.63124 3.64357 3.67716 3.69792 3.78037 3.79114 3.79567 3.80785 3.82262 3.82920 3.86496 3.87108 3.89526 3.98553 4.01543 4.04183 4.04824 4.05861 4.07793 4.09268 4.10923 4.13913 4.16102 4.18234 4.22349 4.25146 4.30264 4.35520 4.38263 4.39088 4.73440 4.85476 4.85632 5.07462 5.11177 5.12518 5.19632 5.24451 5.42823 5.46737 5.48872 5.65184 5.81582 5.83810 5.89301 23.63445 23.66065 23.85486 23.88239 23.91863 23.93282 23.94598 23.94734 23.96732 23.98637 24.00986 24.01249 24.08056 24.08753 24.10001 24.10696 24.18762 24.19679 35.57815 49.91223 49.93977 49.99689 50.04377 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 O O O O N 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 -0.066704 0.067795 0.099650 -0.293884 -0.140375 0.612820 -0.583426 0.312303 -0.103969 -0.084261 -0.224659 0.318199 -0.466986 -0.329759 -0.386834 -0.015083 -0.303475 -0.613231 -0.330475 -0.242153 -0.015954 -0.229640 -0.260900 0.229150 0.182657 0.148790 0.155609 0.162068 0.163358 0.170410 0.144791 0.178168 0.158376 0.185386 0.153660 0.150830 0.190703 0.184378 0.185718 0.176498 0.176405 0.184048 -0.00000 7.83417543e-01 -1.45785532e+00 -6.13202493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9912 -3.7055 -1.5586 4.4861 -123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922 2.9438 -0.9981 -1.9458 2.3118 -8.9596 -10.4922 -8.1036 3.0173 17.8659 46.0467 11.8145 25.6819 27.2852 -20.8247 -38.2869 0.1924 -3876.8279 -2319.8340 -1618.0055 42.8348 -127.6491 79.6975 -84.2552 -89.8464 -68.8467 -876.4503 -918.0162 -711.5090 -73.6888 -37.2039 10.0890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2901191 3.298E-9 4.2E-6 -1.6832553,-4.5161194,6.1993746,2.1040092,2.1506974,-8.4859577 C01 [X(C18H19N1O4)] -1.0094061 -1.3485287 -0.5269461 0.000010666 0.000003196 -0.000000680 0.000000046 -0.000005148 0.000002819 -0.000001780 -0.000003846 0.000003666 -0.000005298 -0.000000449 -0.000000209 -0.000003602 0.000004717 -0.000010814 0.000004018 -0.000000735 -0.000001278 -0.000006594 0.000000696 0.000002773 -0.000004579 -0.000009017 -0.000001012 0.000003699 -0.000004729 0.000002735 0.000000559 0.000001165 0.000002906 0.000001864 -0.000004364 0.000001239 0.000000388 0.000005806 -0.000001457 0.000001764 0.000008889 0.000000369 0.000002903 -0.000006168 0.000001262 0.000001888 -0.000009986 -0.000001892 0.000004129 -0.000000878 0.000001393 -0.000000551 0.000002239 0.000000437 -0.000002792 0.000006723 0.000000797 0.000002604 -0.000000337 0.000002408 0.000000172 0.000001487 0.000001158 -0.000009062 -0.000000315 -0.000006130 -0.000005378 0.000001498 -0.000005631 -0.000001214 0.000005049 0.000002696 0.000003556 0.000003578 0.000003358 0.000007738 0.000002045 0.000004023 0.000006542 -0.000002885 0.000003437 -0.000002145 -0.000006949 -0.000003085 0.000005923 -0.000008503 0.000001597 0.000001284 -0.000010750 -0.000000903 0.000005383 -0.000001658 0.000002811 -0.000002588 0.000004632 -0.000000252 0.000000584 0.000009054 0.000000721 -0.000003864 0.000007901 -0.000000070 -0.000000758 0.000004589 -0.000000906 0.000004037 -0.000002563 0.000002549 0.000000995 -0.000000008 0.000001043 -0.000005046 -0.000000571 -0.000003913 -0.000005637 -0.000004977 -0.000003923 -0.000004091 -0.000004332 -0.000002431 -0.000003394 0.000004151 -0.000002167 -0.000002186 0.000006767 0.000000152 -0.000000184 0.000004987 0.000000403 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2158,-1.1904,.5804;-.504,1.7284,-1.0841;-.6942,-.1398,3.0558;.3633,2.956,.5916;-.2721,.905,2.2748;-1.2423,-1.5479,.3837;.1171,-2.0846,.7866;-1.6182,-.2015,.5229;-2.1756,-2.4553,-.1277;1.5885,-.8339,-.6918;-2.902,.2038,.1362;2.6012,.1436,-.7572;-.7098,.8441,1.0708;-3.4586,-2.0521,-.4861;-3.824,-.7132,-.3567;1.0254,-1.3655,-1.852;3.0141,.5724,-2.018;3.1979,.699,.5084;1.46,-.9131,-3.1;2.4523,.0572,-3.1891;-.2241,1.9694,.1981;-.0314,2.7011,-2.0447;-.1076,-.046,4.3673;.1308,-2.268,1.8627;.3061,-3.0351,.2782;-1.8848,-3.4936,-.2528;-3.1768,1.2488,.2314;-4.164,-2.7768,-.8776;-4.8161,-.3827,-.6428;.2441,-2.1109,-1.7982;3.7885,1.3305,-2.0814;3.6979,-.0859,1.0859;3.9297,1.4771,.2824;2.4291,1.1261,1.1577;1.0113,-1.324,-3.9979;2.7864,.4154,-4.1564;1.0503,2.8106,-1.9655;-.5204,3.6621,-1.8757;-.3038,2.2974,-3.0169;-.4039,.8872,4.8522;.9809,-.1131,4.3007;-.5044,-.8989,4.9178; Gaussian 16 GINC-CIBELES2-065 APULGAR Optimization kresoxim_methyl CONF7 octanol EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2158,-1.1904,.5804;-.504,1.7284,-1.0841;-.6942,-.1398,3.0558;.3633,2.956,.5916;-.2721,.905,2.2748;-1.2423,-1.5479,.3837;.1171,-2.0846,.7866;-1.6182,-.2015,.5229;-2.1756,-2.4553,-.1277;1.5885,-.8339,-.6918;-2.902,.2038,.1362;2.6012,.1436,-.7572;-.7098,.8441,1.0708;-3.4586,-2.0521,-.4861;-3.824,-.7132,-.3567;1.0254,-1.3655,-1.852;3.0141,.5724,-2.018;3.1979,.699,.5084;1.46,-.9131,-3.1;2.4523,.0572,-3.1891;-.2241,1.9694,.1981;-.0314,2.7011,-2.0447;-.1076,-.046,4.3673;.1308,-2.268,1.8627;.3061,-3.0351,.2782;-1.8848,-3.4936,-.2528;-3.1768,1.2488,.2314;-4.164,-2.7768,-.8776;-4.8161,-.3827,-.6428;.2441,-2.1109,-1.7982;3.7885,1.3305,-2.0814;3.6979,-.0859,1.0859;3.9297,1.4771,.2824;2.4291,1.1261,1.1577;1.0113,-1.324,-3.9979;2.7864,.4154,-4.1564;1.0503,2.8106,-1.9655;-.5204,3.6621,-1.8757;-.3038,2.2974,-3.0169;-.4039,.8872,4.8522;.9809,-.1131,4.3007;-.5044,-.8989,4.9178; Optimization kresoxim_methyl CONF7 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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/kresoxim_methyl/octanol/CONF7/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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4315 1.3728 1.3343 1.4465 1.371 1.4397 1.2138 1.2825 1.516 1.4048 1.3985 1.0918 1.0944 1.4007 1.4895 1.3919 1.0855 1.409 1.3949 1.3906 1.0847 1.3943 1.5053 1.5046 1.3939 1.0844 1.0841 1.3968 1.0811 1.3973 1.0856 1.0953 1.0918 1.0932 1.3907 1.0847 1.0843 1.0901 1.0915 1.0874 1.0927 1.0926 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.2687 116.6244 110.1121 113.1729 123.5643 117.7696 118.6526 115.3962 103.7283 110.0637 109.43 109.8092 108.0433 119.6849 123.0978 117.2172 121.427 118.9505 119.6207 114.7287 124.2088 121.0603 120.9778 119.1259 119.895 117.9153 120.12 121.9637 125.933 113.5031 120.5628 119.73 119.9335 120.3307 119.509 119.9489 120.5409 119.6086 120.8746 119.5079 121.697 118.6085 119.6936 111.0949 110.7729 111.3922 108.2932 106.7271 108.4051 120.3458 119.2251 120.4285 119.3692 120.131 120.4994 124.0467 110.766 125.1766 110.0906 110.0537 105.2059 110.1716 110.539 110.6779 110.4489 110.2673 105.1172 110.4684 110.2056 110.2125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -66.5133 173.8136 58.4305 174.4567 -5.0081 1.8837 -176.9801 57.5832 -64.0439 176.697 176.8513 60.3919 -61.9877 179.2445 1.7782 -178.6025 -35.0607 81.4289 -160.1363 146.2976 -97.2128 21.222 -179.3502 0.6251 -0.7198 179.2554 178.18 -2.306 -0.5302 178.9838 1.4657 -178.9425 -178.511 1.0808 -66.2414 114.1641 113.7344 -65.86 1.056 -179.821 -178.4548 0.6682 -178.8823 0.7574 0.601 -179.7593 178.7288 -0.1768 -0.7037 -179.6093 -0.9431 179.4557 179.4683 -0.1329 -0.0846 179.5502 -179.7172 -0.0825 62.3815 -177.2111 -56.4629 -117.9937 2.4137 123.1619 168.7031 -10.1451 -11.655 169.4968 -0.3128 179.286 -179.4322 0.1665 0.2811 -179.4291 179.2019 -0.5083 -0.3234 179.4558 -179.9543 -0.1751 0.2242 -179.5541 179.9309 0.1526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00194 0.00377 0.00398 0.00480 0.00532 0.01270 0.01620 0.01699 0.01730 0.01738 0.01762 0.01888 0.01947 0.02095 0.02133 0.02213 0.02377 0.02398 0.02430 0.02497 0.02613 0.02699 0.02766 0.02862 0.02896 0.03230 0.05313 0.05579 0.05697 0.05779 0.06162 0.06452 0.08153 0.08181 0.08294 0.08316 0.08353 0.10325 0.10873 0.10942 0.11320 0.11643 0.11924 0.12106 0.12192 0.12274 0.12413 0.12559 0.12684 0.12856 0.14516 0.15211 0.17030 0.17440 0.17860 0.18322 0.18531 0.18642 0.18672 0.18791 0.18846 0.19057 0.19199 0.19240 0.19318 0.19924 0.20170 0.21929 0.22799 0.23583 0.24029 0.24855 0.27108 0.27617 0.28307 0.29151 0.29997 0.31089 0.32176 0.32854 0.33025 0.33241 0.33396 0.33435 0.33671 0.33947 0.33996 0.34209 0.34430 0.34634 0.34683 0.35052 0.35360 0.35465 0.35519 0.35557 0.35621 0.35656 0.35783 0.35876 0.36185 0.36698 0.39785 0.40393 0.40994 0.41663 0.42818 0.45411 0.45973 0.46245 0.46353 0.46664 0.47197 0.49925 0.50133 0.55228 0.71697 0.81613 1.10876 Angle between quadratic step and forces= 78.41 degrees. 1 2 0.00027051 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.70515 2.59419 2.52154 2.73346 2.59086 2.72070 2.29380 2.42363 2.86477 2.65475 2.64280 2.06312 2.06810 2.64694 2.81474 2.63030 2.05126 2.66262 2.63604 2.62791 2.04972 2.63477 2.84467 2.84334 2.63410 2.04928 2.04873 2.63960 2.04307 2.64053 2.05142 2.06973 2.06326 2.06583 2.62804 2.04975 2.04903 2.06001 2.06258 2.05484 2.06493 2.06472 2.05963 2.09908 2.03548 1.92182 1.97524 2.15660 2.05547 2.07088 2.01404 1.81040 1.92097 1.90991 1.91653 1.88571 2.08890 2.14846 2.04583 2.11930 2.07608 2.08777 2.00239 2.16785 2.11290 2.11146 2.07914 2.09256 2.05801 2.09649 2.12867 2.19795 1.98100 2.10422 2.08968 2.09323 2.10017 2.08583 2.09350 2.10383 2.08756 2.10966 2.08581 2.12401 2.07011 2.08905 1.93897 1.93335 1.94416 1.89007 1.86274 1.89203 2.10043 2.08087 2.10187 2.08339 2.09668 2.10311 2.16502 1.93323 2.18474 1.92144 1.92080 1.83619 1.92286 1.92927 1.93169 1.92770 1.92453 1.83464 1.92804 1.92345 1.92357 -1.16088 3.03362 1.01980 3.04484 -0.08741 0.03288 -3.08888 1.00502 -1.11778 3.08394 3.08664 1.05404 -1.08189 3.12841 0.03104 -3.11720 -0.61193 1.42120 -2.79491 2.55337 -1.69668 0.37039 -3.13025 0.01091 -0.01256 3.12860 3.10983 -0.04025 -0.00925 3.12386 0.02558 -3.12314 -3.11560 0.01886 -1.15613 1.99254 1.98504 -1.14947 0.01843 -3.13847 -3.11462 0.01166 -3.12209 0.01322 0.01049 -3.13739 3.11941 -0.00309 -0.01228 -3.13477 -0.01646 3.13209 3.13231 -0.00232 -0.00148 3.13374 -3.13666 -0.00144 1.08876 -3.09292 -0.98546 -2.05938 0.04213 2.14958 2.94442 -0.17707 -0.20342 2.95828 -0.00546 3.12913 -3.13168 0.00291 0.00491 -3.13163 3.12766 -0.00887 -0.00564 3.13209 -3.14079 -0.00306 0.00391 -3.13381 3.14039 0.00266 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00027 0.00028 0.00029 -0.00029 -0.00031 -0.00012 -0.00012 0.00028 0.00027 0.00027 0.00007 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00019 -0.00020 -0.00018 -0.00013 -0.00014 -0.00012 0.00005 0.00006 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00006 0.00006 0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00003 0.00007 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00007 0.00069 0.00065 0.00067 0.00073 0.00070 0.00072 -0.00005 -0.00005 -0.00005 -0.00005 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00027 0.00028 0.00029 -0.00029 -0.00031 -0.00012 -0.00012 0.00028 0.00027 0.00027 0.00007 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00019 -0.00020 -0.00018 -0.00013 -0.00014 -0.00012 0.00005 0.00006 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00006 0.00006 0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00003 0.00007 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00007 0.00069 0.00065 0.00067 0.00073 0.00070 0.00072 -0.00005 -0.00005 -0.00005 -0.00005 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 2.70519 2.59419 2.52152 2.73347 2.59088 2.72070 2.29380 2.42362 2.86476 2.65474 2.64280 2.06312 2.06810 2.64693 2.81475 2.63031 2.05125 2.66262 2.63604 2.62792 2.04972 2.63476 2.84468 2.84334 2.63409 2.04928 2.04873 2.63959 2.04307 2.64053 2.05142 2.06974 2.06325 2.06582 2.62804 2.04975 2.04903 2.06001 2.06257 2.05484 2.06493 2.06472 2.05963 2.09908 2.03549 1.92182 1.97525 2.15661 2.05547 2.07087 2.01408 1.81038 1.92094 1.90991 1.91654 1.88572 2.08890 2.14846 2.04582 2.11930 2.07608 2.08777 2.00241 2.16785 2.11289 2.11146 2.07914 2.09256 2.05801 2.09650 2.12866 2.19794 1.98100 2.10422 2.08968 2.09324 2.10017 2.08583 2.09351 2.10383 2.08757 2.10965 2.08581 2.12402 2.07011 2.08905 1.93896 1.93335 1.94419 1.89005 1.86274 1.89203 2.10043 2.08087 2.10188 2.08338 2.09668 2.10311 2.16504 1.93323 2.18473 1.92144 1.92080 1.83618 1.92286 1.92927 1.93170 1.92769 1.92452 1.83464 1.92804 1.92345 1.92357 -1.16060 3.03389 1.02009 3.04455 -0.08771 0.03275 -3.08900 1.00529 -1.11750 3.08421 3.08670 1.05398 -1.08194 3.12835 0.03101 -3.11723 -0.61211 1.42100 -2.79509 2.55324 -1.69682 0.37027 -3.13020 0.01097 -0.01257 3.12860 3.10979 -0.04029 -0.00924 3.12387 0.02558 -3.12313 -3.11561 0.01886 -1.15607 1.99260 1.98511 -1.14940 0.01842 -3.13848 -3.11463 0.01165 -3.12207 0.01328 0.01052 -3.13732 3.11939 -0.00311 -0.01231 -3.13481 -0.01645 3.13209 3.13231 -0.00234 -0.00148 3.13372 -3.13671 -0.00151 1.08945 -3.09227 -0.98479 -2.05864 0.04283 2.15030 2.94438 -0.17711 -0.20347 2.95823 -0.00546 3.12914 -3.13168 0.00292 0.00492 -3.13162 3.12768 -0.00886 -0.00566 3.13210 -3.14079 -0.00304 0.00392 -3.13382 3.14040 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001342 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.755297e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4315 1.3728 1.3343 1.4465 1.371 1.4397 1.2138 1.2825 1.516 1.4048 1.3985 1.0918 1.0944 1.4007 1.4895 1.3919 1.0855 1.409 1.3949 1.3906 1.0847 1.3943 1.5053 1.5046 1.3939 1.0844 1.0841 1.3968 1.0811 1.3973 1.0856 1.0953 1.0918 1.0932 1.3907 1.0847 1.0843 1.0901 1.0915 1.0874 1.0927 1.0926 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.2687 116.6244 110.1121 113.1729 123.5643 117.7696 118.6526 115.3962 103.7283 110.0637 109.43 109.8092 108.0433 119.6849 123.0978 117.2172 121.427 118.9505 119.6207 114.7287 124.2088 121.0603 120.9778 119.1259 119.895 117.9153 120.12 121.9637 125.933 113.5031 120.5628 119.73 119.9335 120.3307 119.509 119.9489 120.5409 119.6086 120.8746 119.5079 121.697 118.6085 119.6936 111.0949 110.7729 111.3922 108.2932 106.7271 108.4051 120.3458 119.2251 120.4285 119.3692 120.131 120.4994 124.0467 110.766 125.1766 110.0906 110.0537 105.2059 110.1716 110.539 110.6779 110.4489 110.2673 105.1172 110.4684 110.2056 110.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 -66.5133 173.8136 58.4305 174.4567 -5.0081 1.8837 -176.9801 57.5832 -64.0439 176.697 176.8513 60.3919 -61.9877 179.2445 1.7782 -178.6025 -35.0607 81.4289 -160.1363 146.2976 -97.2128 21.222 -179.3502 0.6251 -0.7198 179.2554 178.18 -2.306 -0.5302 178.9838 1.4657 -178.9425 -178.511 1.0808 -66.2414 114.1641 113.7344 -65.86 1.056 -179.821 -178.4548 0.6682 -178.8823 0.7574 0.601 -179.7593 178.7288 -0.1768 -0.7037 -179.6093 -0.9431 179.4557 179.4683 -0.1329 -0.0846 179.5502 -179.7172 -0.0825 62.3815 -177.2111 -56.4629 -117.9937 2.4137 123.1619 168.7031 -10.1451 -11.655 169.4968 -0.3128 179.286 -179.4322 0.1665 0.2811 -179.4291 179.2019 -0.5083 -0.3234 179.4558 -179.9543 -0.1751 0.2242 -179.5541 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2041.3797991173 42 42 42 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 -0.0505482951 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.774597 0.000000 3.298384 4.545889 0.000000 4.233193 2.251094 4.095695 0.000000 3.078238 3.466116 1.371023 2.728305 0.000000 2.491744 3.665201 3.069767 4.786124 3.245674 0.000000 1.431505 4.292265 3.096727 5.050376 3.362111 1.515969 0.000000 3.002116 2.747368 2.696950 3.728405 2.470947 1.404831 2.574217 0.000000 3.688198 4.605633 4.206045 6.020448 4.548265 1.398509 2.495911 2.411117 0.000000 1.372787 3.331293 4.442618 4.184699 3.909762 3.111268 2.432044 3.486833 4.137082 0.000000 4.370062 3.092531 3.676515 4.294681 3.461444 2.425796 3.843753 1.400700 2.769144 4.682613 0.000000 2.342668 3.501513 5.047654 3.838928 4.246021 4.351479 3.676781 4.422747 5.474303 1.408996 5.575558 0.000000 2.843909 2.338385 2.215502 2.416944 1.282528 2.545082 3.056407 1.489497 3.804043 3.347357 2.467590 3.846479 0.000000 4.871427 4.835242 4.883134 6.391445 5.149907 2.433752 3.795634 2.798261 1.391897 5.196176 2.405493 6.451083 4.285814 0.000000 5.148335 4.184789 4.665805 5.647626 4.707338 2.812492 4.326627 2.429191 2.409287 5.424183 1.390632 6.494404 3.763072 1.393905 0.000000 2.446135 3.535622 5.342819 5.008525 4.885600 3.189655 2.881668 3.739392 3.795630 1.394931 4.673300 2.441149 4.054154 4.737445 5.116395 0.000000 3.618426 3.819089 6.324712 4.418001 5.416454 5.327355 4.828823 5.339723 6.298615 2.401802 6.306853 1.394258 4.845868 7.150589 7.153437 2.781716 0.000000 2.739268 4.159276 4.726670 3.624412 3.899218 4.977893 4.161351 4.899553 6.263228 2.525868 6.131261 1.505337 3.950694 7.270986 7.214510 3.814844 2.536169 0.000000 3.698926 3.859867 6.567538 5.459049 5.932480 4.454393 4.275644 4.806931 4.942700 2.412941 5.545038 2.812064 5.019151 5.685304 5.957018 1.396816 2.406779 4.317306 0.000000 4.158670 3.995379 6.995534 5.201979 6.164004 5.384328 5.083897 5.514859 6.091100 2.788652 6.304506 2.437974 5.363290 6.833291 6.928697 2.418254 1.397311 3.826053 1.390698 0.000000 3.493356 1.334340 3.582762 1.213825 2.334083 3.666429 4.110597 2.600325 4.846871 3.454762 3.208172 3.496864 1.504633 5.206071 4.523632 4.109165 4.165122 3.663328 4.692777 4.721422 0.000000 4.857009 1.446485 5.875822 2.677877 4.684242 5.041597 5.562427 4.187507 5.904294 4.117082 4.385552 3.889597 3.689898 6.063673 5.374963 4.206068 3.715790 4.577648 4.049732 3.803690 2.367001 0.000000 4.171463 5.746585 1.439730 4.846637 2.304346 4.405917 4.126435 4.133494 5.503260 5.393648 5.076746 5.799447 3.467227 6.229770 6.047541 6.457846 7.134350 5.135429 7.679148 7.978839 4.632237 6.976116 0.000000 1.995727 5.005785 2.575543 5.381528 3.224953 2.142717 1.091758 3.020691 3.052188 3.272213 4.276497 4.333943 3.319498 4.295074 4.794081 3.926058 5.607277 4.477155 5.313310 6.026346 4.566455 6.323488 3.356620 0.000000 2.078896 5.020238 4.135030 5.999612 4.454791 2.149497 1.094393 3.433954 2.580630 2.725960 4.560991 4.055075 4.087613 3.965351 4.780381 2.800470 5.061581 4.728495 4.152901 5.117663 5.033113 6.197880 5.081935 1.769120 0.000000 3.951359 5.465039 4.859338 6.882243 5.323324 2.145630 2.659625 3.392758 1.085478 4.396711 3.854449 5.797264 4.684914 2.146895 3.391418 3.944032 6.606627 6.632606 5.094424 6.327731 5.727623 6.709707 6.032425 3.168649 2.300566 0.000000 5.036480 3.017336 4.008582 3.946726 3.568012 3.403961 4.718977 2.148820 3.853752 5.281810 1.084665 5.965207 2.637066 3.389713 2.148008 5.369628 6.621492 6.404333 6.105055 6.693684 3.039562 4.145287 5.310559 5.095957 5.521248 4.938986 0.000000 5.795279 5.808193 5.870767 7.451246 6.216164 3.411402 4.645072 3.882655 2.149362 6.074633 3.391866 7.369638 5.370185 1.084433 2.155377 5.465429 8.002675 8.258324 6.327869 7.559734 6.261538 6.960471 7.170855 5.119905 4.624367 2.469554 4.290685 0.000000 6.207446 4.821332 5.543372 6.284641 5.551414 3.896605 5.410697 3.408543 3.396087 6.420642 2.148147 7.436802 4.615478 2.157352 1.084141 6.045704 8.007172 8.168166 6.760795 7.713985 5.227416 5.862432 6.883633 5.856905 5.841273 4.292084 2.472478 2.492446 0.000000 2.729417 3.976093 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0.3444242 0.2507316 0.2215490 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= 620 RedAO= T EigKep= 1.10D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.06D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29011906561 -1053.29011907 1 1.048926866087e+03 -6.541037839893e+03 2.397488135706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830310888 LenY= 2829896796 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.95D+02 6.25D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 6.51D+01 1.19D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.30D-01 5.08D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.30D-03 4.03D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 7.52D-06 1.74D-04. 115 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.16D-08 5.39D-06. 46 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.45D-11 2.57D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.97D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 794 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.073 -10.229 360.381 -32.150 -8.209 281.772 342.288 -12.373 407.855 -38.515 -7.318 320.855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63682.800S 2022-05-10T15:32:27.000 -19.18757 -19.18033 -19.15513 -19.12399 -14.38746 -10.31917 -10.23581 -10.23211 -10.23002 -10.21944 -10.21549 -10.19998 -10.19618 -10.18365 -10.18092 -10.18007 -10.17921 -10.17912 -10.17209 -10.17024 -10.17005 -10.16579 -10.15632 -1.12468 -1.11657 -1.06907 -1.03375 -0.90509 -0.86780 -0.85629 -0.78764 -0.77395 -0.76908 -0.74740 -0.74301 -0.70270 -0.69607 -0.67743 -0.64099 -0.61663 -0.61288 -0.59480 -0.58045 -0.56501 -0.54464 -0.53041 -0.52072 -0.50030 -0.49436 -0.49096 -0.48511 -0.48155 -0.47378 -0.46951 -0.45569 -0.45099 -0.44592 -0.43456 -0.42540 -0.42165 -0.41712 -0.41033 -0.40710 -0.39600 -0.38678 -0.38506 -0.38151 -0.37317 -0.36994 -0.36477 -0.35829 -0.35523 -0.34858 -0.32765 -0.32490 -0.31942 -0.30496 -0.29800 -0.27449 -0.26069 -0.25743 -0.24948 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2.44402 2.45770 2.46597 2.48531 2.48787 2.50155 2.51550 2.52342 2.53279 2.54976 2.55917 2.56546 2.57772 2.58856 2.59292 2.60969 2.61541 2.63481 2.64140 2.65483 2.66231 2.67166 2.68922 2.69457 2.70431 2.71664 2.72255 2.73037 2.74679 2.75556 2.76220 2.76601 2.77204 2.77491 2.78567 2.79620 2.80186 2.81496 2.81730 2.82823 2.83691 2.83962 2.84774 2.85344 2.86582 2.86814 2.88109 2.88419 2.89439 2.90029 2.91218 2.92975 2.93639 2.93953 2.96115 2.98054 2.99188 3.01146 3.02398 3.02938 3.03555 3.04653 3.06454 3.07696 3.09876 3.11315 3.12494 3.14186 3.15464 3.16558 3.18499 3.18856 3.21245 3.22996 3.23695 3.25161 3.25630 3.28712 3.30590 3.33255 3.36339 3.37619 3.39463 3.40390 3.41550 3.44198 3.45579 3.53192 3.55525 3.56140 3.58561 3.59630 3.63124 3.64357 3.67716 3.69792 3.78037 3.79114 3.79567 3.80785 3.82262 3.82920 3.86496 3.87108 3.89526 3.98553 4.01543 4.04183 4.04824 4.05861 4.07793 4.09268 4.10923 4.13913 4.16102 4.18234 4.22349 4.25146 4.30264 4.35520 4.38263 4.39088 4.73440 4.85476 4.85632 5.07462 5.11177 5.12518 5.19632 5.24451 5.42823 5.46737 5.48872 5.65184 5.81582 5.83810 5.89301 23.63445 23.66065 23.85486 23.88239 23.91863 23.93282 23.94598 23.94734 23.96732 23.98637 24.00986 24.01249 24.08056 24.08753 24.10001 24.10696 24.18762 24.19679 35.57815 49.91223 49.93977 49.99689 50.04377 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 O O O O N 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 -0.066704 0.067795 0.099650 -0.293883 -0.140375 0.612820 -0.583426 0.312302 -0.103969 -0.084261 -0.224659 0.318199 -0.466986 -0.329759 -0.386834 -0.015083 -0.303475 -0.613231 -0.330475 -0.242153 -0.015954 -0.229640 -0.260900 0.229150 0.182657 0.148790 0.155609 0.162068 0.163358 0.170410 0.144791 0.178168 0.158376 0.185386 0.153660 0.150830 0.190703 0.184378 0.185718 0.176498 0.176405 0.184048 -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 O O O O N C C C C C C C C C C C C C C C C C C -0.066704 0.067795 0.099650 -0.293883 -0.140375 0.612820 -0.171620 0.312302 0.044821 -0.084261 -0.069050 0.318199 -0.466986 -0.167691 -0.223476 0.155327 -0.158684 -0.091300 -0.176815 -0.091323 -0.015954 0.331158 0.276051 0.00000 7.83417393e-01 -1.45785548e+00 -6.13202436e-01 3.21072856e+02 -1.02292598e+01 3.60381392e+02 -3.21495663e+01 -8.20868953e+00 2.81772148e+02 -12.0832 -0.0004 0.0004 0.0008 5.5435 12.7642 17.2224 37.8368 42.3536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7189 37.7771 42.1312 69.8850 73.6229 77.8493 85.1350 112.8847 121.5682 140.0655 145.5568 164.7230 175.4181 188.8637 194.2374 217.2957 235.7046 257.2298 294.6989 302.2450 320.0092 331.7330 349.0452 379.3401 397.0252 420.3053 452.9246 458.8551 502.0432 521.8738 531.2805 557.9893 582.9747 604.1411 633.4055 650.8780 720.6792 728.5971 739.8571 760.4232 763.5737 774.0951 796.7335 805.9666 827.4918 847.9599 858.4534 891.5661 915.5292 944.7920 972.1980 986.5187 997.3510 1009.4798 1009.6260 1023.3128 1025.7477 1034.5770 1063.8256 1071.9153 1074.1832 1087.7308 1141.4049 1145.4077 1168.7617 1171.6749 1184.6960 1189.2827 1201.7953 1206.1365 1215.6598 1219.6172 1239.1415 1242.7112 1285.8208 1292.4512 1309.8192 1324.4725 1331.1559 1345.8179 1413.1741 1418.7027 1462.6038 1464.7608 1468.8338 1469.0352 1471.3442 1471.5151 1476.7683 1479.1628 1486.0389 1490.7079 1495.0487 1517.9482 1522.9180 1610.6099 1620.4305 1635.1350 1636.9097 1647.2573 1732.7422 3023.7496 3033.0558 3038.5537 3053.4729 3077.1270 3094.2441 3106.8984 3111.8237 3134.2046 3144.8204 3156.7799 3160.6564 3167.6206 3167.9613 3169.0097 3178.2738 3183.8625 3191.4571 3212.3733 5.3070 5.0989 4.8045 4.7344 3.6480 3.9157 3.8232 3.2247 2.8031 3.1284 1.0899 2.9069 1.9865 2.3810 1.3303 3.7832 4.1476 4.5055 4.1779 4.1502 4.4204 5.6552 3.1417 5.6911 5.6220 3.7822 2.9092 3.4723 5.1809 3.9585 5.0323 3.5452 6.3225 7.0408 6.2555 5.4725 4.3954 2.1553 2.8159 2.1545 2.2157 2.1337 4.6043 6.3485 4.6580 4.3564 1.3606 1.4492 5.8878 1.3635 1.3987 1.2887 7.6832 1.3384 1.5279 4.5838 2.4699 6.1517 1.5046 2.3857 2.4385 5.0169 1.7930 1.8636 1.2784 1.2647 1.1493 1.1172 2.3833 1.6648 1.8443 2.2226 3.2373 2.8502 1.5639 4.7264 1.5844 3.1793 2.1641 2.5685 1.3194 1.2489 1.4791 1.1738 1.3078 1.3671 1.2695 1.0558 1.0435 1.0452 1.0498 1.1887 1.3390 2.4668 2.2893 6.3246 5.8761 6.0358 5.9210 10.3645 11.6131 1.0395 1.0298 1.0638 1.0304 1.0962 1.1013 1.1029 1.1090 1.1074 1.1054 1.0875 1.0878 1.0899 1.0891 1.1069 1.0930 1.0963 1.0981 1.0923 0.0006 0.0043 0.0050 0.0136 0.0117 0.0140 0.0163 0.0242 0.0244 0.0362 0.0136 0.0465 0.0360 0.0500 0.0296 0.1052 0.1358 0.1756 0.2138 0.2234 0.2667 0.3667 0.2255 0.4825 0.5221 0.3937 0.3516 0.4307 0.7694 0.6352 0.8369 0.6504 1.2660 1.5141 1.4787 1.3660 1.3450 0.6741 0.9082 0.7340 0.7612 0.7533 1.7220 2.4297 1.8792 1.8456 0.5908 0.6787 2.9077 0.7171 0.7789 0.7389 4.5029 0.8036 0.9176 2.8281 1.5311 3.8795 1.0033 1.6151 1.6578 3.4973 1.3763 1.4405 1.0289 1.0229 0.9504 0.9310 2.0281 1.4269 1.6058 1.9479 2.9287 2.5934 1.5235 4.6516 1.6015 3.2860 2.2594 2.7409 1.5525 1.4811 1.8643 1.4838 1.6625 1.7382 1.6192 1.3470 1.3408 1.3474 1.3659 1.5563 1.7634 3.3489 3.1283 9.6665 9.0908 9.5080 9.3475 16.5700 20.5431 5.5998 5.5814 5.7868 5.6602 6.1156 6.2127 6.2726 6.3275 6.4094 6.4412 6.3852 6.4025 6.4434 6.4400 6.5495 6.5052 6.5474 6.5898 6.6414 0.0865 1.9118 2.9943 0.5166 2.3656 1.0601 1.7184 0.8113 0.8255 0.5777 0.3112 1.8306 1.0989 0.5000 0.1934 4.6770 30.6361 2.7796 3.5266 2.3253 16.6887 4.4226 5.9539 9.5335 4.3935 17.3735 7.9947 13.0499 3.1071 9.4395 1.9288 1.6882 3.2081 27.4076 10.6279 17.5409 12.5103 24.1941 5.0932 102.4858 63.5668 90.3790 13.9668 26.2573 7.5299 14.7123 2.5841 1.5701 44.6485 4.7462 3.7365 0.0960 40.0957 1.7609 10.0117 388.4920 80.0060 131.3029 4.1802 72.6417 9.6417 385.2323 22.4945 106.1977 0.8189 1.1001 11.3243 0.3318 68.2903 8.1811 11.8874 27.7381 28.8960 346.7329 104.8173 239.8057 1.4259 38.3388 40.7497 54.9411 17.7430 1.3510 26.3024 1.3410 23.1110 13.5519 13.9432 16.1222 20.5147 18.6442 26.4206 7.3385 33.2669 147.0116 17.1197 1.1336 27.2549 36.6834 22.9081 200.5880 388.1406 37.9069 80.7628 55.9547 29.8394 18.3592 9.4558 25.8967 32.4963 19.2661 14.1538 7.4753 5.8612 16.1064 0.7852 12.7986 19.7187 28.8635 18.7772 4.3233 -0.07 0.00 0.10 0.02 0.09 -0.05 0.15 0.00 0.05 0.07 0.08 -0.02 0.13 0.04 0.03 -0.03 0.02 0.01 -0.06 0.05 0.05 0.04 0.03 0.01 -0.07 0.01 -0.01 -0.07 -0.04 0.04 0.06 0.02 -0.01 -0.11 -0.09 0.02 0.08 0.05 0.01 -0.05 -0.00 -0.03 0.02 0.00 -0.03 -0.03 -0.05 -0.01 -0.12 -0.13 -0.05 -0.15 -0.08 0.07 -0.04 -0.10 -0.08 -0.08 -0.14 -0.10 0.06 0.08 -0.02 -0.02 0.11 -0.10 0.23 -0.00 0.08 -0.09 0.08 0.07 -0.06 0.07 0.02 -0.12 0.00 -0.00 0.11 0.03 -0.02 -0.08 -0.02 -0.04 0.03 -0.00 -0.05 -0.00 -0.02 0.00 -0.15 -0.17 -0.06 -0.14 -0.04 0.09 -0.18 -0.12 0.07 -0.18 -0.07 0.11 -0.01 -0.10 -0.12 -0.08 -0.18 -0.15 0.01 0.13 -0.13 -0.06 0.10 -0.09 -0.04 0.12 -0.12 0.26 -0.04 0.10 0.26 0.06 0.09 0.23 -0.03 0.09 0.03 0.03 -0.03 -0.06 0.07 -0.01 -0.05 0.01 -0.06 0.19 0.04 0.21 -0.01 0.01 -0.01 0.00 0.03 0.01 0.05 0.06 -0.00 -0.03 0.00 0.02 -0.03 0.01 0.01 0.04 -0.00 -0.04 -0.10 -0.04 0.03 0.04 -0.04 0.04 0.01 0.02 0.02 -0.10 -0.04 0.03 -0.13 -0.06 0.04 0.05 -0.01 -0.14 0.06 -0.08 0.02 0.02 -0.04 0.13 0.07 -0.05 -0.15 0.07 -0.09 -0.07 0.06 0.04 0.09 -0.04 0.11 0.02 -0.14 -0.01 -0.16 0.06 0.08 0.05 0.10 0.08 -0.03 -0.01 0.02 0.00 -0.12 -0.06 0.04 -0.13 -0.05 0.03 -0.19 -0.10 0.05 0.05 0.02 -0.20 0.06 -0.11 0.09 -0.04 0.04 0.15 0.04 -0.07 0.21 0.05 -0.06 0.10 0.08 -0.05 -0.22 0.08 -0.12 -0.07 0.01 0.22 0.10 0.03 -0.00 0.04 -0.14 0.14 -0.07 -0.16 0.06 -0.21 -0.18 -0.09 -0.17 -0.15 -0.01 -0.17 0.00 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF7 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 643 A 620 A 620 980 643 83 83 2041.3797991173 42 42 42 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 -0.0505482951 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.774597 0.000000 3.298384 4.545889 0.000000 4.233193 2.251094 4.095695 0.000000 3.078238 3.466116 1.371023 2.728305 0.000000 2.491744 3.665201 3.069767 4.786124 3.245674 0.000000 1.431505 4.292265 3.096727 5.050376 3.362111 1.515969 0.000000 3.002116 2.747368 2.696950 3.728405 2.470947 1.404831 2.574217 0.000000 3.688198 4.605633 4.206045 6.020448 4.548265 1.398509 2.495911 2.411117 0.000000 1.372787 3.331293 4.442618 4.184699 3.909762 3.111268 2.432044 3.486833 4.137082 0.000000 4.370062 3.092531 3.676515 4.294681 3.461444 2.425796 3.843753 1.400700 2.769144 4.682613 0.000000 2.342668 3.501513 5.047654 3.838928 4.246021 4.351479 3.676781 4.422747 5.474303 1.408996 5.575558 0.000000 2.843909 2.338385 2.215502 2.416944 1.282528 2.545082 3.056407 1.489497 3.804043 3.347357 2.467590 3.846479 0.000000 4.871427 4.835242 4.883134 6.391445 5.149907 2.433752 3.795634 2.798261 1.391897 5.196176 2.405493 6.451083 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2.334083 3.666429 4.110597 2.600325 4.846871 3.454762 3.208172 3.496864 1.504633 5.206071 4.523632 4.109165 4.165122 3.663328 4.692777 4.721422 0.000000 4.857009 1.446485 5.875822 2.677877 4.684242 5.041597 5.562427 4.187507 5.904294 4.117082 4.385552 3.889597 3.689898 6.063673 5.374963 4.206068 3.715790 4.577648 4.049732 3.803690 2.367001 0.000000 4.171463 5.746585 1.439730 4.846637 2.304346 4.405917 4.126435 4.133494 5.503260 5.393648 5.076746 5.799447 3.467227 6.229770 6.047541 6.457846 7.134350 5.135429 7.679148 7.978839 4.632237 6.976116 0.000000 1.995727 5.005785 2.575543 5.381528 3.224953 2.142717 1.091758 3.020691 3.052188 3.272213 4.276497 4.333943 3.319498 4.295074 4.794081 3.926058 5.607277 4.477155 5.313310 6.026346 4.566455 6.323488 3.356620 0.000000 2.078896 5.020238 4.135030 5.999612 4.454791 2.149497 1.094393 3.433954 2.580630 2.725960 4.560991 4.055075 4.087613 3.965351 4.780381 2.800470 5.061581 4.728495 4.152901 5.117663 5.033113 6.197880 5.081935 1.769120 0.000000 3.951359 5.465039 4.859338 6.882243 5.323324 2.145630 2.659625 3.392758 1.085478 4.396711 3.854449 5.797264 4.684914 2.146895 3.391418 3.944032 6.606627 6.632606 5.094424 6.327731 5.727623 6.709707 6.032425 3.168649 2.300566 0.000000 5.036480 3.017336 4.008582 3.946726 3.568012 3.403961 4.718977 2.148820 3.853752 5.281810 1.084665 5.965207 2.637066 3.389713 2.148008 5.369628 6.621492 6.404333 6.105055 6.693684 3.039562 4.145287 5.310559 5.095957 5.521248 4.938986 0.000000 5.795279 5.808193 5.870767 7.451246 6.216164 3.411402 4.645072 3.882655 2.149362 6.074633 3.391866 7.369638 5.370185 1.084433 2.155377 5.465429 8.002675 8.258324 6.327869 7.559734 6.261538 6.960471 7.170855 5.119905 4.624367 2.469554 4.290685 0.000000 6.207446 4.821332 5.543372 6.284641 5.551414 3.896605 5.410697 3.408543 3.396087 6.420642 2.148147 7.436802 4.615478 2.157352 1.084141 6.045704 8.007172 8.168166 6.760795 7.713985 5.227416 5.862432 6.883633 5.856905 5.841273 4.292084 2.472478 2.492446 0.000000 2.729417 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4.031155 4.183664 4.754344 5.941855 5.563776 5.787101 7.668351 7.110319 9.216831 8.989070 5.548577 2.372548 1.772672 0.000000 2.678007 3.740515 3.867911 2.817217 2.931513 4.607507 3.973901 4.306552 5.973452 2.822887 5.505914 2.159072 3.152837 6.889821 6.691624 4.151718 3.276207 1.093192 4.819266 4.476286 2.944703 4.334723 4.255663 4.159353 4.753589 6.476277 5.683250 7.927507 7.616524 4.897976 3.518641 1.756094 1.772248 0.000000 4.584898 4.483715 7.353004 6.308968 6.779618 4.932311 4.926427 5.348993 5.139519 3.391787 5.893989 3.896707 5.775433 5.730889 6.083706 2.146416 3.395267 5.401894 1.084682 2.153726 5.475335 4.593890 8.535935 6.001162 4.659467 5.207717 6.484328 6.215357 6.789785 2.458935 4.293323 5.881883 5.889410 5.881658 0.000000 5.242436 4.689348 8.027400 5.905112 7.138282 6.379504 6.148847 6.455745 7.006636 3.872901 7.129479 3.415096 6.303326 7.652489 7.707726 3.403433 2.156220 4.691434 2.154156 1.084300 5.517211 4.198074 9.013408 7.105170 6.141975 7.234566 7.450329 8.321629 8.413121 4.290281 2.479361 5.344527 4.705046 5.373270 2.490364 0.000000 4.745214 2.089009 6.079614 2.651811 4.833258 5.456330 5.692736 4.731316 6.443080 3.897951 5.180068 3.313316 4.023014 6.794487 6.226056 4.177697 2.978044 3.897562 3.914177 3.323175 2.648177 1.090111 7.043103 6.425988 6.305562 7.161776 5.013383 7.719571 6.808885 4.989848 3.114713 4.970956 3.888718 3.806925 4.607306 3.681176 0.000000 5.709105 2.089585 6.229325 2.714200 4.988977 5.724594 6.365412 4.678229 6.574059 5.105194 4.656167 4.834794 4.081566 6.573977 5.688993 5.259952 4.696729 5.318769 5.133601 4.853547 2.693278 1.091470 7.272925 7.040353 7.083459 7.463251 4.161824 7.465438 6.027752 5.823919 4.903534 6.372775 5.406894 4.932733 5.631338 5.165085 1.788918 0.000000 5.235965 2.024795 6.555218 3.728342 5.471974 5.218433 5.817707 4.527945 5.868527 4.335007 4.590863 4.264339 4.357404 5.939395 5.341548 4.067055 3.870691 5.219647 3.664093 3.555851 3.232713 1.087375 7.749656 6.696526 6.298092 6.608771 4.461544 6.725016 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8.682030 5.530021 7.852396 1.089910 3.407584 5.171677 5.947601 5.806552 7.106784 7.055289 6.865473 8.508103 5.744899 6.840594 5.181253 9.053666 9.741589 7.972289 8.182566 8.556684 1.790146 1.790128 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2926,.4997,-1.7077;-.6668,-.3343,1.9546;2.3939,1.9745,-.4882;-.6278,1.8934,2.2754;1.3543,2.0167,.4047;1.56,-.9523,-.8903;.887,-.2377,-2.0454;1.6078,-.4412,.4174;2.1884,-2.173,-1.1565;-1.4218,-.1568,-1.2852;2.2641,-1.1645,1.4214;-2.4716,.6851,-.8675;.9871,.8555,.807;2.8615,-2.8752,-.1608;2.8972,-2.3698,1.1377;-1.5538,-1.5449,-1.2467;-3.6421,.0872,-.4024;-2.3082,2.1805,-.923;-2.739,-2.1126,-.7734;-3.7855,-1.3016,-.3478;-.1753,.8911,1.7617;-1.8348,-.4384,2.8014;2.7031,3.3023,-.951;1.5617,.5218,-2.4453;.6674,-.9512,-2.8457;2.1403,-2.5806,-2.1614;2.2806,-.7698,2.4315;3.3429,-3.8183,-.3949;3.4078,-2.9115,1.9259;-.744,-2.1882,-1.5621;-4.4554,.7253,-.0708;-2.1589,2.5228,-1.9527;-3.1905,2.6817,-.5198;-1.4347,2.5077,-.3529;-2.8314,-3.1928,-.7375;-4.7039,-1.7397,.0268;-2.643,.1743,2.4017;-1.59,-.1226,3.8171;-2.1083,-1.4907,2.782;2.9951,3.9402,-.1133;1.8453,3.7295,-1.4757;3.54,3.1762,-1.6378; 0.3444242 0.2507316 0.2215490 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= 620 RedAO= T EigKep= 1.10D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.06D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29011906583 -1053.29011907 1 1.048926865752e+03 -6.541037842146e+03 2.397488138294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830310888 LenY= 2829896796 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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1.52704 1.53449 1.53926 1.54952 1.55320 1.55801 1.56528 1.56885 1.57664 1.58272 1.58714 1.59390 1.59423 1.60427 1.60497 1.62002 1.62462 1.62749 1.64188 1.64205 1.66167 1.66401 1.66922 1.67182 1.68643 1.69260 1.70035 1.71624 1.72306 1.73320 1.73767 1.74537 1.74783 1.76077 1.76794 1.77254 1.77840 1.78347 1.79290 1.79588 1.81085 1.81790 1.82558 1.82962 1.83954 1.84394 1.84746 1.87057 1.88242 1.88597 1.89544 1.90168 1.91689 1.92305 1.92685 1.93701 1.94214 1.94543 1.94776 1.96891 1.97210 1.97820 1.98420 1.99318 1.99850 2.00007 2.01067 2.02529 2.03099 2.03929 2.06289 2.06902 2.07931 2.08446 2.11102 2.12164 2.13437 2.14281 2.15417 2.15778 2.16232 2.18128 2.18649 2.20745 2.22701 2.23462 2.24370 2.25693 2.27977 2.29607 2.31177 2.33153 2.34646 2.35216 2.39185 2.40946 2.41609 2.42602 2.43837 2.44074 2.44402 2.45770 2.46597 2.48531 2.48787 2.50155 2.51550 2.52342 2.53279 2.54976 2.55917 2.56546 2.57772 2.58856 2.59292 2.60969 2.61541 2.63481 2.64140 2.65483 2.66231 2.67166 2.68922 2.69457 2.70431 2.71664 2.72255 2.73037 2.74679 2.75556 2.76220 2.76601 2.77204 2.77491 2.78567 2.79620 2.80186 2.81496 2.81730 2.82823 2.83691 2.83962 2.84774 2.85344 2.86582 2.86814 2.88109 2.88419 2.89439 2.90029 2.91218 2.92975 2.93639 2.93953 2.96115 2.98054 2.99188 3.01146 3.02398 3.02938 3.03555 3.04653 3.06454 3.07696 3.09876 3.11315 3.12494 3.14186 3.15464 3.16558 3.18499 3.18856 3.21245 3.22996 3.23695 3.25161 3.25630 3.28712 3.30590 3.33255 3.36339 3.37619 3.39463 3.40390 3.41550 3.44198 3.45579 3.53192 3.55525 3.56140 3.58561 3.59630 3.63124 3.64357 3.67716 3.69792 3.78037 3.79114 3.79567 3.80785 3.82262 3.82920 3.86496 3.87108 3.89526 3.98553 4.01543 4.04183 4.04824 4.05861 4.07793 4.09268 4.10923 4.13913 4.16102 4.18234 4.22349 4.25146 4.30264 4.35520 4.38263 4.39088 4.73440 4.85476 4.85632 5.07462 5.11177 5.12518 5.19632 5.24451 5.42823 5.46737 5.48872 5.65184 5.81582 5.83810 5.89301 23.63445 23.66065 23.85486 23.88239 23.91863 23.93282 23.94598 23.94734 23.96732 23.98637 24.00986 24.01249 24.08056 24.08753 24.10001 24.10696 24.18762 24.19679 35.57815 49.91223 49.93977 49.99689 50.04377 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 O O O O N 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 -0.066704 0.067795 0.099650 -0.293884 -0.140376 0.612820 -0.583426 0.312303 -0.103969 -0.084261 -0.224659 0.318199 -0.466986 -0.329759 -0.386834 -0.015083 -0.303475 -0.613230 -0.330475 -0.242153 -0.015954 -0.229640 -0.260900 0.229150 0.182657 0.148790 0.155609 0.162068 0.163358 0.170410 0.144791 0.178168 0.158376 0.185386 0.153660 0.150830 0.190703 0.184378 0.185718 0.176498 0.176405 0.184048 -0.00000 1.9912 -3.7055 -1.5586 4.4861 -123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922 2.9438 -0.9981 -1.9458 2.3118 -8.9596 -10.4922 -8.1036 3.0173 17.8659 46.0467 11.8145 25.6819 27.2852 -20.8247 -38.2869 0.1925 -3876.8280 -2319.8340 -1618.0055 42.8348 -127.6491 79.6976 -84.2552 -89.8464 -68.8468 -876.4503 -918.0162 -711.5090 -73.6888 -37.2039 10.0891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 APULGAR 2022-05-10T00:00:00.000 0 Wavefunction kresoxim_methyl CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2901191 RMSD=5.737e-09 Dipole=-1.0094062,-1.3485288,-0.526946 Quadrupole=-1.6832531,-4.516121,6.1993742,2.1040069,2.1506983,-8.4859592 PG=C01 [X(C18H19N1O4)] 0 1.2158170674 -1.190396455 0.5804480732 0 -0.5039969731 1.7283622433 -1.084085749 0 -0.694164612 -0.1397914731 3.0558348031 0 0.3632886897 2.956047003 0.5916317223 0 -0.2721138253 0.9050039885 2.2748232718 0 -1.2422820016 -1.5479401255 0.3837280263 0 0.1170957028 -2.0845563025 0.786591246 0 -1.6181680535 -0.2015002485 0.5228624389 0 -2.1755530257 -2.4552997551 -0.1276737192 0 1.5885128032 -0.8338634655 -0.6917646187 0 -2.9019858557 0.2038020303 0.1362066855 0 2.6012040264 0.1436064443 -0.7571744459 0 -0.7098467128 0.8440931844 1.0708479031 0 -3.4586452903 -2.0521249332 -0.4861459206 0 -3.8239650055 -0.7131872002 -0.3566866351 0 1.0253775282 -1.3655018307 -1.8519675455 0 3.0140969029 0.5723780657 -2.0179793379 0 3.1979050485 0.6989738369 0.5083507298 0 1.4600147575 -0.9131156384 -3.0999783483 0 2.4522571071 0.0572248548 -3.1890601376 0 -0.2240559818 1.9693687201 0.1981043053 0 -0.0313923507 2.7010817331 -2.0446999972 0 -0.1075622379 -0.0460422351 4.3672966281 0 0.1307566963 -2.2680391479 1.8627341385 0 0.3061245556 -3.0351007736 0.2782318315 0 -1.8848414065 -3.4936065273 -0.2528470955 0 -3.1767736957 1.2487535677 0.2314196988 0 -4.1640062128 -2.776836571 -0.8776235227 0 -4.8160706228 -0.3826868599 -0.6427958207 0 0.2440804615 -2.1108661419 -1.7982445625 0 3.7884619413 1.3305302796 -2.0813683183 0 3.6978912833 -0.0858823573 1.0859297052 0 3.9296936163 1.4771346225 0.2824303715 0 2.4291489121 1.1261456421 1.1576639092 0 1.0112867019 -1.3240288465 -3.9979360897 0 2.7864480245 0.4153981637 -4.1563939237 0 1.0503103433 2.8105772621 -1.965503475 0 -0.5203534967 3.6621466607 -1.8756500044 0 -0.3038167819 2.2974262617 -3.0169305145 0 -0.4039234114 0.8872453748 4.8522425491 0 0.9809442761 -0.1131330993 4.3007100559 0 -0.5044338269 -0.8988731205 4.917819471 Gaussian 16 10-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2158,-1.1904,.5804;-.504,1.7284,-1.0841;-.6942,-.1398,3.0558;.3633,2.956,.5916;-.2721,.905,2.2748;-1.2423,-1.5479,.3837;.1171,-2.0846,.7866;-1.6182,-.2015,.5229;-2.1756,-2.4553,-.1277;1.5885,-.8339,-.6918;-2.902,.2038,.1362;2.6012,.1436,-.7572;-.7098,.8441,1.0708;-3.4586,-2.0521,-.4861;-3.824,-.7132,-.3567;1.0254,-1.3655,-1.852;3.0141,.5724,-2.018;3.1979,.699,.5084;1.46,-.9131,-3.1;2.4523,.0572,-3.1891;-.2241,1.9694,.1981;-.0314,2.7011,-2.0447;-.1076,-.046,4.3673;.1308,-2.268,1.8627;.3061,-3.0351,.2782;-1.8848,-3.4936,-.2528;-3.1768,1.2488,.2314;-4.164,-2.7768,-.8776;-4.8161,-.3827,-.6428;.2441,-2.1109,-1.7982;3.7885,1.3305,-2.0814;3.6979,-.0859,1.0859;3.9297,1.4771,.2824;2.4291,1.1261,1.1577;1.0113,-1.324,-3.9979;2.7864,.4154,-4.1564;1.0503,2.8106,-1.9655;-.5204,3.6621,-1.8757;-.3038,2.2974,-3.0169;-.4039,.8872,4.8522;.9809,-.1131,4.3007;-.5044,-.8989,4.9178; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF7 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 643 A 620 A 620 980 643 83 83 2041.3797991173 42 42 42 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 -0.0505482951 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.774597 0.000000 3.298384 4.545889 0.000000 4.233193 2.251094 4.095695 0.000000 3.078238 3.466116 1.371023 2.728305 0.000000 2.491744 3.665201 3.069767 4.786124 3.245674 0.000000 1.431505 4.292265 3.096727 5.050376 3.362111 1.515969 0.000000 3.002116 2.747368 2.696950 3.728405 2.470947 1.404831 2.574217 0.000000 3.688198 4.605633 4.206045 6.020448 4.548265 1.398509 2.495911 2.411117 0.000000 1.372787 3.331293 4.442618 4.184699 3.909762 3.111268 2.432044 3.486833 4.137082 0.000000 4.370062 3.092531 3.676515 4.294681 3.461444 2.425796 3.843753 1.400700 2.769144 4.682613 0.000000 2.342668 3.501513 5.047654 3.838928 4.246021 4.351479 3.676781 4.422747 5.474303 1.408996 5.575558 0.000000 2.843909 2.338385 2.215502 2.416944 1.282528 2.545082 3.056407 1.489497 3.804043 3.347357 2.467590 3.846479 0.000000 4.871427 4.835242 4.883134 6.391445 5.149907 2.433752 3.795634 2.798261 1.391897 5.196176 2.405493 6.451083 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3.951359 5.465039 4.859338 6.882243 5.323324 2.145630 2.659625 3.392758 1.085478 4.396711 3.854449 5.797264 4.684914 2.146895 3.391418 3.944032 6.606627 6.632606 5.094424 6.327731 5.727623 6.709707 6.032425 3.168649 2.300566 0.000000 5.036480 3.017336 4.008582 3.946726 3.568012 3.403961 4.718977 2.148820 3.853752 5.281810 1.084665 5.965207 2.637066 3.389713 2.148008 5.369628 6.621492 6.404333 6.105055 6.693684 3.039562 4.145287 5.310559 5.095957 5.521248 4.938986 0.000000 5.795279 5.808193 5.870767 7.451246 6.216164 3.411402 4.645072 3.882655 2.149362 6.074633 3.391866 7.369638 5.370185 1.084433 2.155377 5.465429 8.002675 8.258324 6.327869 7.559734 6.261538 6.960471 7.170855 5.119905 4.624367 2.469554 4.290685 0.000000 6.207446 4.821332 5.543372 6.284641 5.551414 3.896605 5.410697 3.408543 3.396087 6.420642 2.148147 7.436802 4.615478 2.157352 1.084141 6.045704 8.007172 8.168166 6.760795 7.713985 5.227416 5.862432 6.883633 5.856905 5.841273 4.292084 2.472478 2.492446 0.000000 2.729417 3.976093 5.322361 5.603510 5.094292 2.699475 2.588087 3.535702 2.960417 2.159290 4.358615 3.423814 4.227701 3.928770 4.536583 1.081147 3.862781 4.684086 2.146535 3.392791 4.566495 4.826123 6.511609 3.666103 2.273722 2.971958 5.206614 4.552174 5.470539 0.000000 4.478710 4.424709 6.974715 4.638863 5.970406 6.298466 5.776412 6.193608 7.329318 3.384579 7.137874 2.138191 5.514333 8.155222 8.068479 3.867279 1.085566 2.730250 3.390159 2.152610 4.658799 4.058453 7.658932 6.471820 6.062435 7.668256 7.339631 9.031125 8.890590 4.948334 0.000000 2.763359 5.065206 4.813895 4.540621 4.261017 5.199617 4.111739 5.347046 6.448591 2.858173 6.674149 2.156947 4.504801 7.586405 7.684593 4.172649 3.245787 1.095255 4.818115 4.455067 4.515967 5.610309 5.024981 4.253197 4.566656 6.676212 7.054960 8.538513 8.692763 4.934352 3.470764 0.000000 3.817023 4.646299 5.629057 3.873246 4.685312 5.992551 5.241729 5.801241 7.273669 3.430874 6.950871 2.150340 4.748440 8.223985 8.082401 4.590347 2.636055 1.091828 4.822167 4.031155 4.183664 4.754344 5.941855 5.563776 5.787101 7.668351 7.110319 9.216831 8.989070 5.548577 2.372548 1.772672 0.000000 2.678007 3.740515 3.867911 2.817217 2.931513 4.607507 3.973901 4.306552 5.973452 2.822887 5.505914 2.159072 3.152837 6.889821 6.691624 4.151718 3.276207 1.093192 4.819266 4.476286 2.944703 4.334723 4.255663 4.159353 4.753589 6.476277 5.683250 7.927507 7.616524 4.897976 3.518641 1.756094 1.772248 0.000000 4.584898 4.483715 7.353004 6.308968 6.779618 4.932311 4.926427 5.348993 5.139519 3.391787 5.893989 3.896707 5.775433 5.730889 6.083706 2.146416 3.395267 5.401894 1.084682 2.153726 5.475335 4.593890 8.535935 6.001162 4.659467 5.207717 6.484328 6.215357 6.789785 2.458935 4.293323 5.881883 5.889410 5.881658 0.000000 5.242436 4.689348 8.027400 5.905112 7.138282 6.379504 6.148847 6.455745 7.006636 3.872901 7.129479 3.415096 6.303326 7.652489 7.707726 3.403433 2.156220 4.691434 2.154156 1.084300 5.517211 4.198074 9.013408 7.105170 6.141975 7.234566 7.450329 8.321629 8.413121 4.290281 2.479361 5.344527 4.705046 5.373270 2.490364 0.000000 4.745214 2.089009 6.079614 2.651811 4.833258 5.456330 5.692736 4.731316 6.443080 3.897951 5.180068 3.313316 4.023014 6.794487 6.226056 4.177697 2.978044 3.897562 3.914177 3.323175 2.648177 1.090111 7.043103 6.425988 6.305562 7.161776 5.013383 7.719571 6.808885 4.989848 3.114713 4.970956 3.888718 3.806925 4.607306 3.681176 0.000000 5.709105 2.089585 6.229325 2.714200 4.988977 5.724594 6.365412 4.678229 6.574059 5.105194 4.656167 4.834794 4.081566 6.573977 5.688993 5.259952 4.696729 5.318769 5.133601 4.853547 2.693278 1.091470 7.272925 7.040353 7.083459 7.463251 4.161824 7.465438 6.027752 5.823919 4.903534 6.372775 5.406894 4.932733 5.631338 5.165085 1.788918 0.000000 5.235965 2.024795 6.555218 3.728342 5.471974 5.218433 5.817707 4.527945 5.868527 4.335007 4.590863 4.264339 4.357404 5.939395 5.341548 4.067055 3.870691 5.219647 3.664093 3.555851 3.232713 1.087375 7.749656 6.696526 6.298092 6.608771 4.461544 6.725016 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8.682030 5.530021 7.852396 1.089910 3.407584 5.171677 5.947601 5.806552 7.106784 7.055289 6.865473 8.508103 5.744899 6.840594 5.181253 9.053666 9.741589 7.972289 8.182566 8.556684 1.790146 1.790128 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2926,.4997,-1.7077;-.6668,-.3343,1.9546;2.3939,1.9745,-.4882;-.6278,1.8934,2.2754;1.3543,2.0167,.4047;1.56,-.9523,-.8903;.887,-.2377,-2.0454;1.6078,-.4412,.4174;2.1884,-2.173,-1.1565;-1.4218,-.1568,-1.2852;2.2641,-1.1645,1.4214;-2.4716,.6851,-.8675;.9871,.8555,.807;2.8615,-2.8752,-.1608;2.8972,-2.3698,1.1377;-1.5538,-1.5449,-1.2467;-3.6421,.0872,-.4024;-2.3082,2.1805,-.923;-2.739,-2.1126,-.7734;-3.7855,-1.3016,-.3478;-.1753,.8911,1.7617;-1.8348,-.4384,2.8014;2.7031,3.3023,-.951;1.5617,.5218,-2.4453;.6674,-.9512,-2.8457;2.1403,-2.5806,-2.1614;2.2806,-.7698,2.4315;3.3429,-3.8183,-.3949;3.4078,-2.9115,1.9259;-.744,-2.1882,-1.5621;-4.4554,.7253,-.0708;-2.1589,2.5228,-1.9527;-3.1905,2.6817,-.5198;-1.4347,2.5077,-.3529;-2.8314,-3.1928,-.7375;-4.7039,-1.7397,.0268;-2.643,.1743,2.4017;-1.59,-.1226,3.8171;-2.1083,-1.4907,2.782;2.9951,3.9402,-.1133;1.8453,3.7295,-1.4757;3.54,3.1762,-1.6378; 0.3444242 0.2507316 0.2215490 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= 620 RedAO= T EigKep= 1.10D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.06D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29011906583 -1053.29011907 1 1.048926865752e+03 -6.541037842146e+03 2.397488138294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830310888 LenY= 2829896796 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 3.5204 352.18 0.0014 0.000 83 84 0.70573 -1053.16074562 2 Singlet-A 4.2114 294.40 0.0281 0.000 79 84 0.15123 80 84 -0.11841 81 84 0.27142 82 84 0.61460 3 Singlet-A 4.3342 286.06 0.0183 0.000 77 84 0.11178 79 84 0.21166 81 84 0.57345 82 84 -0.32812 4 Singlet-A 4.4681 277.49 0.0090 0.000 80 84 0.68795 5 Singlet-A 4.6835 264.73 0.0006 0.000 83 85 0.69224 83 86 0.10544 6 Singlet-A 4.7888 258.90 0.0178 0.000 82 88 -0.10087 83 85 -0.11507 83 86 0.67856 7 Singlet-A 4.8483 255.73 0.0591 0.000 77 84 -0.19327 78 84 0.57129 79 84 -0.30230 81 84 0.18992 8 Singlet-A 4.9078 252.63 0.0917 0.000 77 84 0.34747 78 84 0.40109 79 84 0.37784 81 84 -0.22461 9 Singlet-A 5.0515 245.44 0.0283 0.000 82 88 0.25617 83 86 0.13266 83 87 0.62306 10 Singlet-A 5.2031 238.29 0.0229 0.000 77 84 0.23914 79 84 -0.18614 80 85 0.34386 80 86 -0.18753 81 85 0.21497 81 86 0.30094 82 85 -0.10874 82 86 0.26970 PT26149.800S 2022-05-10T16:00:25.000 -19.18757 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1.56528 1.56885 1.57664 1.58272 1.58714 1.59390 1.59423 1.60427 1.60497 1.62002 1.62462 1.62749 1.64188 1.64205 1.66167 1.66401 1.66922 1.67182 1.68643 1.69260 1.70035 1.71624 1.72306 1.73320 1.73767 1.74537 1.74783 1.76077 1.76794 1.77254 1.77840 1.78347 1.79290 1.79588 1.81085 1.81790 1.82558 1.82962 1.83954 1.84394 1.84746 1.87057 1.88242 1.88597 1.89544 1.90168 1.91689 1.92305 1.92685 1.93701 1.94214 1.94543 1.94776 1.96891 1.97210 1.97820 1.98420 1.99318 1.99850 2.00007 2.01067 2.02529 2.03099 2.03929 2.06289 2.06902 2.07931 2.08446 2.11102 2.12164 2.13437 2.14281 2.15417 2.15778 2.16232 2.18128 2.18649 2.20745 2.22701 2.23462 2.24370 2.25693 2.27977 2.29607 2.31177 2.33153 2.34646 2.35216 2.39185 2.40946 2.41609 2.42602 2.43837 2.44074 2.44402 2.45770 2.46597 2.48531 2.48787 2.50155 2.51550 2.52342 2.53279 2.54976 2.55917 2.56546 2.57772 2.58856 2.59292 2.60969 2.61541 2.63481 2.64140 2.65483 2.66231 2.67166 2.68922 2.69457 2.70431 2.71664 2.72255 2.73037 2.74679 2.75556 2.76220 2.76601 2.77204 2.77491 2.78567 2.79620 2.80186 2.81496 2.81730 2.82823 2.83691 2.83962 2.84774 2.85344 2.86582 2.86814 2.88109 2.88419 2.89439 2.90029 2.91218 2.92975 2.93639 2.93953 2.96115 2.98054 2.99188 3.01146 3.02398 3.02938 3.03555 3.04653 3.06454 3.07696 3.09876 3.11315 3.12494 3.14186 3.15464 3.16558 3.18499 3.18856 3.21245 3.22996 3.23695 3.25161 3.25630 3.28712 3.30590 3.33255 3.36339 3.37619 3.39463 3.40390 3.41550 3.44198 3.45579 3.53192 3.55525 3.56140 3.58561 3.59630 3.63124 3.64357 3.67716 3.69792 3.78037 3.79114 3.79567 3.80785 3.82262 3.82920 3.86496 3.87108 3.89526 3.98553 4.01543 4.04183 4.04824 4.05861 4.07793 4.09268 4.10923 4.13913 4.16102 4.18234 4.22349 4.25146 4.30264 4.35520 4.38263 4.39088 4.73440 4.85476 4.85632 5.07462 5.11177 5.12518 5.19632 5.24451 5.42823 5.46737 5.48872 5.65184 5.81582 5.83810 5.89301 23.63445 23.66065 23.85486 23.88239 23.91863 23.93282 23.94598 23.94734 23.96732 23.98637 24.00986 24.01249 24.08056 24.08753 24.10001 24.10696 24.18762 24.19679 35.57815 49.91223 49.93977 49.99689 50.04377 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 O O O O N 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 -0.066704 0.067795 0.099650 -0.293884 -0.140376 0.612820 -0.583426 0.312303 -0.103969 -0.084261 -0.224659 0.318199 -0.466986 -0.329759 -0.386834 -0.015083 -0.303475 -0.613230 -0.330475 -0.242153 -0.015954 -0.229640 -0.260900 0.229150 0.182657 0.148790 0.155609 0.162068 0.163358 0.170410 0.144791 0.178168 0.158376 0.185386 0.153660 0.150830 0.190703 0.184378 0.185718 0.176498 0.176405 0.184048 -0.00000 1.9912 -3.7055 -1.5586 4.4861 -123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922 2.9438 -0.9981 -1.9458 2.3118 -8.9596 -10.4922 -8.1036 3.0173 17.8659 46.0467 11.8145 25.6819 27.2852 -20.8247 -38.2869 0.1925 -3876.8280 -2319.8340 -1618.0055 42.8348 -127.6491 79.6976 -84.2552 -89.8464 -68.8468 -876.4503 -918.0162 -711.5090 -73.6888 -37.2039 10.0891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 APULGAR 2022-05-10T00:00:00.000 0 Electronic spectrum kresoxim_methyl CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2901191 RMSD=4.102e-09 PG=C01 [X(C18H19N1O4)] 0 1.2158170674 -1.190396455 0.5804480732 0 -0.5039969731 1.7283622433 -1.084085749 0 -0.694164612 -0.1397914731 3.0558348031 0 0.3632886897 2.956047003 0.5916317223 0 -0.2721138253 0.9050039885 2.2748232718 0 -1.2422820016 -1.5479401255 0.3837280263 0 0.1170957028 -2.0845563025 0.786591246 0 -1.6181680535 -0.2015002485 0.5228624389 0 -2.1755530257 -2.4552997551 -0.1276737192 0 1.5885128032 -0.8338634655 -0.6917646187 0 -2.9019858557 0.2038020303 0.1362066855 0 2.6012040264 0.1436064443 -0.7571744459 0 -0.7098467128 0.8440931844 1.0708479031 0 -3.4586452903 -2.0521249332 -0.4861459206 0 -3.8239650055 -0.7131872002 -0.3566866351 0 1.0253775282 -1.3655018307 -1.8519675455 0 3.0140969029 0.5723780657 -2.0179793379 0 3.1979050485 0.6989738369 0.5083507298 0 1.4600147575 -0.9131156384 -3.0999783483 0 2.4522571071 0.0572248548 -3.1890601376 0 -0.2240559818 1.9693687201 0.1981043053 0 -0.0313923507 2.7010817331 -2.0446999972 0 -0.1075622379 -0.0460422351 4.3672966281 0 0.1307566963 -2.2680391479 1.8627341385 0 0.3061245556 -3.0351007736 0.2782318315 0 -1.8848414065 -3.4936065273 -0.2528470955 0 -3.1767736957 1.2487535677 0.2314196988 0 -4.1640062128 -2.776836571 -0.8776235227 0 -4.8160706228 -0.3826868599 -0.6427958207 0 0.2440804615 -2.1108661419 -1.7982445625 0 3.7884619413 1.3305302796 -2.0813683183 0 3.6978912833 -0.0858823573 1.0859297052 0 3.9296936163 1.4771346225 0.2824303715 0 2.4291489121 1.1261456421 1.1576639092 0 1.0112867019 -1.3240288465 -3.9979360897 0 2.7864480245 0.4153981637 -4.1563939237 0 1.0503103433 2.8105772621 -1.965503475 0 -0.5203534967 3.6621466607 -1.8756500044 0 -0.3038167819 2.2974262617 -3.0169305145 0 -0.4039234114 0.8872453748 4.8522425491 0 0.9809442761 -0.1131330993 4.3007100559 0 -0.5044338269 -0.8988731205 4.917819471 Gaussian 16 10-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2158,-1.1904,.5804;-.504,1.7284,-1.0841;-.6942,-.1398,3.0558;.3633,2.956,.5916;-.2721,.905,2.2748;-1.2423,-1.5479,.3837;.1171,-2.0846,.7866;-1.6182,-.2015,.5229;-2.1756,-2.4553,-.1277;1.5885,-.8339,-.6918;-2.902,.2038,.1362;2.6012,.1436,-.7572;-.7098,.8441,1.0708;-3.4586,-2.0521,-.4861;-3.824,-.7132,-.3567;1.0254,-1.3655,-1.852;3.0141,.5724,-2.018;3.1979,.699,.5084;1.46,-.9131,-3.1;2.4523,.0572,-3.1891;-.2241,1.9694,.1981;-.0314,2.7011,-2.0447;-.1076,-.046,4.3673;.1308,-2.268,1.8627;.3061,-3.0351,.2782;-1.8848,-3.4936,-.2528;-3.1768,1.2488,.2314;-4.164,-2.7768,-.8776;-4.8161,-.3827,-.6428;.2441,-2.1109,-1.7982;3.7885,1.3305,-2.0814;3.6979,-.0859,1.0859;3.9297,1.4771,.2824;2.4291,1.1261,1.1577;1.0113,-1.324,-3.9979;2.7864,.4154,-4.1564;1.0503,2.8106,-1.9655;-.5204,3.6621,-1.8757;-.3038,2.2974,-3.0169;-.4039,.8872,4.8522;.9809,-.1131,4.3007;-.5044,-.8989,4.9178; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF7 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1206 A 1068 A 1068 1543 1206 83 83 2041.3797991173 42 42 42 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 -0.0505482951 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.774597 0.000000 3.298384 4.545889 0.000000 4.233193 2.251094 4.095695 0.000000 3.078238 3.466116 1.371023 2.728305 0.000000 2.491744 3.665201 3.069767 4.786124 3.245674 0.000000 1.431505 4.292265 3.096727 5.050376 3.362111 1.515969 0.000000 3.002116 2.747368 2.696950 3.728405 2.470947 1.404831 2.574217 0.000000 3.688198 4.605633 4.206045 6.020448 4.548265 1.398509 2.495911 2.411117 0.000000 1.372787 3.331293 4.442618 4.184699 3.909762 3.111268 2.432044 3.486833 4.137082 0.000000 4.370062 3.092531 3.676515 4.294681 3.461444 2.425796 3.843753 1.400700 2.769144 4.682613 0.000000 2.342668 3.501513 5.047654 3.838928 4.246021 4.351479 3.676781 4.422747 5.474303 1.408996 5.575558 0.000000 2.843909 2.338385 2.215502 2.416944 1.282528 2.545082 3.056407 1.489497 3.804043 3.347357 2.467590 3.846479 0.000000 4.871427 4.835242 4.883134 6.391445 5.149907 2.433752 3.795634 2.798261 1.391897 5.196176 2.405493 6.451083 4.285814 0.000000 5.148335 4.184789 4.665805 5.647626 4.707338 2.812492 4.326627 2.429191 2.409287 5.424183 1.390632 6.494404 3.763072 1.393905 0.000000 2.446135 3.535622 5.342819 5.008525 4.885600 3.189655 2.881668 3.739392 3.795630 1.394931 4.673300 2.441149 4.054154 4.737445 5.116395 0.000000 3.618426 3.819089 6.324712 4.418001 5.416454 5.327355 4.828823 5.339723 6.298615 2.401802 6.306853 1.394258 4.845868 7.150589 7.153437 2.781716 0.000000 2.739268 4.159276 4.726670 3.624412 3.899218 4.977893 4.161351 4.899553 6.263228 2.525868 6.131261 1.505337 3.950694 7.270986 7.214510 3.814844 2.536169 0.000000 3.698926 3.859867 6.567538 5.459049 5.932480 4.454393 4.275644 4.806931 4.942700 2.412941 5.545038 2.812064 5.019151 5.685304 5.957018 1.396816 2.406779 4.317306 0.000000 4.158670 3.995379 6.995534 5.201979 6.164004 5.384328 5.083897 5.514859 6.091100 2.788652 6.304506 2.437974 5.363290 6.833291 6.928697 2.418254 1.397311 3.826053 1.390698 0.000000 3.493356 1.334340 3.582762 1.213825 2.334083 3.666429 4.110597 2.600325 4.846871 3.454762 3.208172 3.496864 1.504633 5.206071 4.523632 4.109165 4.165122 3.663328 4.692777 4.721422 0.000000 4.857009 1.446485 5.875822 2.677877 4.684242 5.041597 5.562427 4.187507 5.904294 4.117082 4.385552 3.889597 3.689898 6.063673 5.374963 4.206068 3.715790 4.577648 4.049732 3.803690 2.367001 0.000000 4.171463 5.746585 1.439730 4.846637 2.304346 4.405917 4.126435 4.133494 5.503260 5.393648 5.076746 5.799447 3.467227 6.229770 6.047541 6.457846 7.134350 5.135429 7.679148 7.978839 4.632237 6.976116 0.000000 1.995727 5.005785 2.575543 5.381528 3.224953 2.142717 1.091758 3.020691 3.052188 3.272213 4.276497 4.333943 3.319498 4.295074 4.794081 3.926058 5.607277 4.477155 5.313310 6.026346 4.566455 6.323488 3.356620 0.000000 2.078896 5.020238 4.135030 5.999612 4.454791 2.149497 1.094393 3.433954 2.580630 2.725960 4.560991 4.055075 4.087613 3.965351 4.780381 2.800470 5.061581 4.728495 4.152901 5.117663 5.033113 6.197880 5.081935 1.769120 0.000000 3.951359 5.465039 4.859338 6.882243 5.323324 2.145630 2.659625 3.392758 1.085478 4.396711 3.854449 5.797264 4.684914 2.146895 3.391418 3.944032 6.606627 6.632606 5.094424 6.327731 5.727623 6.709707 6.032425 3.168649 2.300566 0.000000 5.036480 3.017336 4.008582 3.946726 3.568012 3.403961 4.718977 2.148820 3.853752 5.281810 1.084665 5.965207 2.637066 3.389713 2.148008 5.369628 6.621492 6.404333 6.105055 6.693684 3.039562 4.145287 5.310559 5.095957 5.521248 4.938986 0.000000 5.795279 5.808193 5.870767 7.451246 6.216164 3.411402 4.645072 3.882655 2.149362 6.074633 3.391866 7.369638 5.370185 1.084433 2.155377 5.465429 8.002675 8.258324 6.327869 7.559734 6.261538 6.960471 7.170855 5.119905 4.624367 2.469554 4.290685 0.000000 6.207446 4.821332 5.543372 6.284641 5.551414 3.896605 5.410697 3.408543 3.396087 6.420642 2.148147 7.436802 4.615478 2.157352 1.084141 6.045704 8.007172 8.168166 6.760795 7.713985 5.227416 5.862432 6.883633 5.856905 5.841273 4.292084 2.472478 2.492446 0.000000 2.729417 3.976093 5.322361 5.603510 5.094292 2.699475 2.588087 3.535702 2.960417 2.159290 4.358615 3.423814 4.227701 3.928770 4.536583 1.081147 3.862781 4.684086 2.146535 3.392791 4.566495 4.826123 6.511609 3.666103 2.273722 2.971958 5.206614 4.552174 5.470539 0.000000 4.478710 4.424709 6.974715 4.638863 5.970406 6.298466 5.776412 6.193608 7.329318 3.384579 7.137874 2.138191 5.514333 8.155222 8.068479 3.867279 1.085566 2.730250 3.390159 2.152610 4.658799 4.058453 7.658932 6.471820 6.062435 7.668256 7.339631 9.031125 8.890590 4.948334 0.000000 2.763359 5.065206 4.813895 4.540621 4.261017 5.199617 4.111739 5.347046 6.448591 2.858173 6.674149 2.156947 4.504801 7.586405 7.684593 4.172649 3.245787 1.095255 4.818115 4.455067 4.515967 5.610309 5.024981 4.253197 4.566656 6.676212 7.054960 8.538513 8.692763 4.934352 3.470764 0.000000 3.817023 4.646299 5.629057 3.873246 4.685312 5.992551 5.241729 5.801241 7.273669 3.430874 6.950871 2.150340 4.748440 8.223985 8.082401 4.590347 2.636055 1.091828 4.822167 4.031155 4.183664 4.754344 5.941855 5.563776 5.787101 7.668351 7.110319 9.216831 8.989070 5.548577 2.372548 1.772672 0.000000 2.678007 3.740515 3.867911 2.817217 2.931513 4.607507 3.973901 4.306552 5.973452 2.822887 5.505914 2.159072 3.152837 6.889821 6.691624 4.151718 3.276207 1.093192 4.819266 4.476286 2.944703 4.334723 4.255663 4.159353 4.753589 6.476277 5.683250 7.927507 7.616524 4.897976 3.518641 1.756094 1.772248 0.000000 4.584898 4.483715 7.353004 6.308968 6.779618 4.932311 4.926427 5.348993 5.139519 3.391787 5.893989 3.896707 5.775433 5.730889 6.083706 2.146416 3.395267 5.401894 1.084682 2.153726 5.475335 4.593890 8.535935 6.001162 4.659467 5.207717 6.484328 6.215357 6.789785 2.458935 4.293323 5.881883 5.889410 5.881658 0.000000 5.242436 4.689348 8.027400 5.905112 7.138282 6.379504 6.148847 6.455745 7.006636 3.872901 7.129479 3.415096 6.303326 7.652489 7.707726 3.403433 2.156220 4.691434 2.154156 1.084300 5.517211 4.198074 9.013408 7.105170 6.141975 7.234566 7.450329 8.321629 8.413121 4.290281 2.479361 5.344527 4.705046 5.373270 2.490364 0.000000 4.745214 2.089009 6.079614 2.651811 4.833258 5.456330 5.692736 4.731316 6.443080 3.897951 5.180068 3.313316 4.023014 6.794487 6.226056 4.177697 2.978044 3.897562 3.914177 3.323175 2.648177 1.090111 7.043103 6.425988 6.305562 7.161776 5.013383 7.719571 6.808885 4.989848 3.114713 4.970956 3.888718 3.806925 4.607306 3.681176 0.000000 5.709105 2.089585 6.229325 2.714200 4.988977 5.724594 6.365412 4.678229 6.574059 5.105194 4.656167 4.834794 4.081566 6.573977 5.688993 5.259952 4.696729 5.318769 5.133601 4.853547 2.693278 1.091470 7.272925 7.040353 7.083459 7.463251 4.161824 7.465438 6.027752 5.823919 4.903534 6.372775 5.406894 4.932733 5.631338 5.165085 1.788918 0.000000 5.235965 2.024795 6.555218 3.728342 5.471974 5.218433 5.817707 4.527945 5.868527 4.335007 4.590863 4.264339 4.357404 5.939395 5.341548 4.067055 3.870691 5.219647 3.664093 3.555851 3.232713 1.087375 7.749656 6.696526 6.298092 6.608771 4.461544 6.725016 5.760205 4.606347 4.307773 6.207035 5.429666 5.125255 3.975777 3.793434 1.789548 1.792169 0.000000 5.018803 5.996456 2.089528 4.798058 2.580849 5.157577 5.062863 4.626369 6.253866 6.137429 5.380372 6.406977 3.793995 6.816863 6.433585 7.215553 7.679971 5.646062 8.363814 8.573754 4.781668 7.141190 1.092716 4.379368 6.067169 6.888173 5.401055 7.771427 7.160672 7.323767 8.114651 5.653050 6.325456 4.661897 9.231371 9.568523 7.231574 7.278611 7.995156 0.000000 3.880208 5.881512 2.087203 4.853723 2.590555 4.726960 4.120895 4.586428 5.921132 5.080688 5.702691 5.317269 3.769226 6.810553 6.718524 6.279000 6.673041 4.467261 7.459200 7.634818 4.756071 7.014903 1.092603 3.363059 5.017331 6.354149 5.974988 7.770519 7.623404 6.459965 7.120200 4.209199 5.231696 3.675847 8.386580 8.663821 6.915080 7.392838 7.810843 1.795217 0.000000 4.675151 6.551735 2.019700 5.859117 3.208329 4.639363 4.342717 4.587197 5.538240 5.987661 5.461499 6.552656 4.228394 6.265796 6.234916 6.956154 7.915172 5.975269 8.254959 8.682030 5.530021 7.852396 1.089910 3.407584 5.171677 5.947601 5.806552 7.106784 7.055289 6.865473 8.508103 5.744899 6.840594 5.181253 9.053666 9.741589 7.972289 8.182566 8.556684 1.790146 1.790128 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2926,.4997,-1.7077;-.6668,-.3343,1.9546;2.3939,1.9745,-.4882;-.6278,1.8934,2.2754;1.3543,2.0167,.4047;1.56,-.9523,-.8903;.887,-.2377,-2.0454;1.6078,-.4412,.4174;2.1884,-2.173,-1.1565;-1.4218,-.1568,-1.2852;2.2641,-1.1645,1.4214;-2.4716,.6851,-.8675;.9871,.8555,.807;2.8615,-2.8752,-.1608;2.8972,-2.3698,1.1377;-1.5538,-1.5449,-1.2467;-3.6421,.0872,-.4024;-2.3082,2.1805,-.923;-2.739,-2.1126,-.7734;-3.7855,-1.3016,-.3478;-.1753,.8911,1.7617;-1.8348,-.4384,2.8014;2.7031,3.3023,-.951;1.5617,.5218,-2.4453;.6674,-.9512,-2.8457;2.1403,-2.5806,-2.1614;2.2806,-.7698,2.4315;3.3429,-3.8183,-.3949;3.4078,-2.9115,1.9259;-.744,-2.1882,-1.5621;-4.4554,.7253,-.0708;-2.1589,2.5228,-1.9527;-3.1905,2.6817,-.5198;-1.4347,2.5077,-.3529;-2.8314,-3.1928,-.7375;-4.7039,-1.7397,.0268;-2.643,.1743,2.4017;-1.59,-.1226,3.8171;-2.1083,-1.4907,2.782;2.9951,3.9402,-.1133;1.8453,3.7295,-1.4757;3.54,3.1762,-1.6378; 0.3444242 0.2507316 0.2215490 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= 1068 RedAO= T EigKep= 1.05D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.55D-07 NBFU= 1062 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= 1192 1192 1192 1192 1192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29545132210 -1053.36237232177 -0.066920999670 -1053.36243697217 -0.000064650393 -1053.36265382930 -0.000216857136 -1053.36268514990 -0.000031320601 -1053.36269005380 -0.000004903894 -1053.36269043944 -0.000000385643 -1053.36269050205 -0.000000062608 -1053.36269050512 -0.000000003071 -1053.36269050546 -0.000000000337 -1053.36269050547 -0.000000000015 -1053.36269051 11 1.048600821938e+03 -6.541012859090e+03 2.397716627612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828215992 LenY= 2826760350 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. PT23979.900S 2022-05-10T16:25:28.000 -19.18732 -19.17942 -19.15475 -19.12189 -14.38606 -10.31543 -10.23314 -10.23023 -10.22798 -10.21727 -10.21341 -10.19832 -10.19456 -10.18218 -10.17944 -10.17863 -10.17781 -10.17772 -10.17063 -10.16867 -10.16856 -10.16430 -10.15513 -1.12063 -1.11265 -1.06614 -1.02979 -0.90209 -0.86571 -0.85440 -0.78587 -0.77190 -0.76766 -0.74542 -0.74101 -0.70074 -0.69436 -0.67621 -0.63946 -0.61513 -0.61133 -0.59333 -0.57904 -0.56334 -0.54291 -0.52864 -0.51924 -0.49911 -0.49294 -0.48969 -0.48346 -0.48021 -0.47279 -0.46825 -0.45434 -0.44982 -0.44466 -0.43346 -0.42422 -0.42009 -0.41623 -0.40938 -0.40593 -0.39512 -0.38595 -0.38428 -0.38090 -0.37252 -0.36909 -0.36417 -0.35722 -0.35425 -0.34756 -0.32723 -0.32403 -0.31875 -0.30372 -0.29694 -0.27370 -0.26042 -0.25695 -0.24920 -0.22436 -0.06855 -0.02758 -0.02529 -0.00998 -0.00303 0.00388 0.01326 0.01510 0.01735 0.02873 0.03263 0.03315 0.03476 0.04009 0.04602 0.05194 0.05461 0.05490 0.05737 0.06273 0.06475 0.06628 0.07556 0.07613 0.08067 0.08374 0.08661 0.08942 0.09563 0.10050 0.10398 0.10861 0.11065 0.11413 0.11534 0.11636 0.12459 0.12734 0.13041 0.13243 0.13829 0.13953 0.14139 0.14293 0.14655 0.14993 0.15196 0.15395 0.15967 0.16137 0.16448 0.16639 0.16999 0.17382 0.17583 0.17857 0.18134 0.18401 0.18602 0.18711 0.18822 0.19157 0.19655 0.19750 0.19946 0.20119 0.20525 0.21037 0.21111 0.21239 0.21349 0.21456 0.21629 0.22060 0.22323 0.22882 0.23292 0.23438 0.23645 0.23800 0.24374 0.24724 0.24858 0.25041 0.25214 0.25353 0.25943 0.26182 0.26700 0.26937 0.27202 0.27389 0.27824 0.28083 0.28476 0.28982 0.29178 0.29429 0.29532 0.29966 0.30336 0.30402 0.30644 0.30801 0.31556 0.31687 0.31971 0.32243 0.32852 0.33089 0.33588 0.33861 0.34268 0.34672 0.34738 0.34995 0.35325 0.35580 0.35861 0.36313 0.36700 0.37087 0.37420 0.38040 0.38466 0.38805 0.39296 0.39329 0.39553 0.40526 0.40982 0.41129 0.41251 0.42100 0.42400 0.42783 0.43208 0.43557 0.43814 0.44176 0.44412 0.44984 0.45581 0.45928 0.46005 0.46374 0.46920 0.47060 0.47825 0.48068 0.48331 0.48434 0.49030 0.49739 0.50170 0.50318 0.50625 0.51052 0.51324 0.51965 0.52093 0.52534 0.53106 0.53360 0.53730 0.53944 0.54605 0.54732 0.55147 0.55776 0.56205 0.56573 0.57021 0.57141 0.57585 0.57961 0.58348 0.58529 0.58707 0.59698 0.60119 0.60183 0.60350 0.60561 0.61188 0.61428 0.61576 0.61865 0.62380 0.62615 0.63139 0.63846 0.63871 0.64429 0.64647 0.65025 0.65425 0.65791 0.66144 0.66217 0.67293 0.67574 0.68081 0.68575 0.68898 0.69235 0.69849 0.69902 0.70170 0.71105 0.71237 0.71881 0.71972 0.72115 0.72659 0.73667 0.74166 0.74518 0.74760 0.75019 0.75154 0.75534 0.76044 0.76804 0.77112 0.77996 0.78476 0.78679 0.79417 0.79711 0.79946 0.80855 0.81140 0.81688 0.82249 0.82698 0.83370 0.83878 0.84239 0.85006 0.85360 0.85929 0.86015 0.86622 0.87238 0.87641 0.87874 0.88574 0.89098 0.89448 0.90156 0.91028 0.91717 0.92043 0.92466 0.93395 0.93748 0.94605 0.95224 0.95657 0.96254 0.96581 0.97470 0.98028 0.98352 0.98949 0.99693 0.99918 1.00618 1.00778 1.01281 1.02142 1.02388 1.03641 1.03841 1.04403 1.04835 1.05124 1.05982 1.06667 1.07252 1.07732 1.08167 1.08571 1.09305 1.09598 1.10134 1.10237 1.10639 1.10963 1.12007 1.12616 1.12960 1.13326 1.13654 1.13713 1.14266 1.14662 1.15388 1.15929 1.16183 1.16238 1.16714 1.17540 1.18238 1.18483 1.18718 1.19197 1.19726 1.20573 1.20604 1.21145 1.22085 1.22496 1.22614 1.22731 1.23725 1.24164 1.24261 1.24652 1.24996 1.25445 1.26112 1.26260 1.26777 1.27416 1.27496 1.27803 1.28380 1.28513 1.29081 1.29265 1.29668 1.30418 1.31316 1.31647 1.31832 1.32185 1.32290 1.33034 1.33532 1.34369 1.34711 1.34868 1.35352 1.35591 1.36299 1.36801 1.37191 1.37368 1.37870 1.38311 1.38528 1.38954 1.39606 1.40132 1.40551 1.41079 1.41129 1.42047 1.42448 1.42690 1.43484 1.43648 1.44005 1.44225 1.45487 1.45642 1.45822 1.46683 1.47033 1.47390 1.47637 1.48185 1.49150 1.49296 1.49606 1.50341 1.51412 1.51663 1.52230 1.52393 1.53418 1.54061 1.54631 1.55281 1.55650 1.56707 1.56937 1.57501 1.58099 1.58545 1.59541 1.60261 1.60531 1.61279 1.62171 1.63240 1.63581 1.64417 1.65317 1.65850 1.67178 1.67890 1.68646 1.69647 1.69890 1.70999 1.71848 1.72408 1.73726 1.74488 1.75249 1.75539 1.75719 1.77546 1.78026 1.79566 1.79811 1.80247 1.80593 1.81471 1.84043 1.84290 1.84556 1.86285 1.86582 1.89752 1.90876 1.91552 1.93235 1.93936 1.94790 1.95428 1.95633 1.96790 1.96888 1.98199 1.98788 1.99246 1.99533 2.00792 2.01187 2.01655 2.02856 2.03641 2.03862 2.04750 2.05073 2.05818 2.06486 2.07052 2.07393 2.08280 2.08657 2.09235 2.10282 2.11165 2.11528 2.11945 2.12878 2.14217 2.14966 2.16222 2.16363 2.17285 2.18577 2.19913 2.21250 2.21477 2.22346 2.23247 2.24608 2.25320 2.25986 2.26839 2.27263 2.29229 2.29811 2.30357 2.31089 2.36163 2.37410 2.38187 2.39320 2.40267 2.41966 2.42755 2.44223 2.45239 2.46467 2.47711 2.47847 2.48928 2.50145 2.51428 2.52220 2.53370 2.54723 2.55479 2.56940 2.57690 2.59162 2.60483 2.63252 2.63550 2.65308 2.66417 2.68550 2.69009 2.70446 2.71100 2.74049 2.74761 2.76163 2.76695 2.77403 2.78176 2.78823 2.79594 2.80227 2.80917 2.81968 2.83000 2.83545 2.84612 2.85553 2.85860 2.86097 2.86436 2.87337 2.88031 2.88948 2.89395 2.89860 2.90505 2.91022 2.91436 2.92491 2.92840 2.93189 2.93751 2.94417 2.95196 2.95887 2.96712 2.96962 2.97426 2.97857 2.98729 2.99869 3.00817 3.01502 3.01679 3.02971 3.04037 3.04702 3.05869 3.06385 3.07560 3.08283 3.09053 3.10318 3.10638 3.11580 3.12008 3.13222 3.13609 3.14430 3.15160 3.15930 3.16889 3.17041 3.18146 3.18809 3.20221 3.20512 3.20956 3.23287 3.23781 3.25096 3.25908 3.26398 3.27038 3.27227 3.27853 3.28053 3.28940 3.29371 3.30224 3.30840 3.31075 3.32268 3.32938 3.33157 3.33861 3.34083 3.34603 3.35053 3.35423 3.36637 3.37065 3.38278 3.38944 3.39060 3.39693 3.40564 3.41242 3.41669 3.43072 3.43397 3.44405 3.44644 3.46628 3.46891 3.47563 3.49857 3.50447 3.50971 3.51763 3.52125 3.52857 3.53695 3.54534 3.54842 3.55624 3.56347 3.57048 3.57692 3.58036 3.59315 3.60256 3.60867 3.61397 3.62386 3.62935 3.63177 3.63919 3.64763 3.65716 3.66264 3.67748 3.68437 3.69446 3.69654 3.70248 3.70871 3.72663 3.73392 3.74207 3.74886 3.75314 3.76633 3.76995 3.79253 3.80002 3.80356 3.81192 3.81421 3.82320 3.82693 3.83893 3.84429 3.86488 3.86919 3.88920 3.89212 3.90057 3.92651 3.93654 3.94098 3.95692 3.96834 3.98382 3.99555 4.02805 4.03699 4.04158 4.06444 4.07873 4.10449 4.12518 4.14028 4.14861 4.17123 4.17780 4.18770 4.19190 4.19757 4.20792 4.21183 4.21851 4.22675 4.23032 4.24626 4.25851 4.27151 4.28532 4.29095 4.29488 4.30146 4.30609 4.31591 4.32254 4.32449 4.32989 4.33355 4.34260 4.34870 4.35115 4.36065 4.36519 4.36874 4.37395 4.38420 4.39678 4.40802 4.41591 4.42635 4.43363 4.44688 4.45551 4.46021 4.46666 4.47523 4.47675 4.48200 4.48877 4.49656 4.49920 4.50864 4.51617 4.52206 4.53688 4.54103 4.54509 4.56082 4.56451 4.56796 4.56863 4.57333 4.59849 4.60080 4.61790 4.63330 4.63828 4.65489 4.65922 4.67697 4.67861 4.68863 4.72061 4.72804 4.73391 4.75346 4.76607 4.78469 4.80253 4.83136 4.85023 4.85165 4.87296 4.90274 4.92993 4.95892 4.98934 4.99743 5.02474 5.07056 5.07520 5.09340 5.11157 5.12875 5.14088 5.16578 5.21477 5.24660 5.25516 5.27637 5.30748 5.32450 5.33555 5.35226 5.36113 5.38431 5.38661 5.43582 5.45170 5.50274 5.50601 5.51558 5.54199 5.56466 5.59213 5.60473 5.64516 5.65420 5.66590 5.68720 5.69959 5.72908 5.73827 5.76648 5.78370 5.81911 5.82761 5.83596 5.84652 5.86379 5.87518 5.87843 5.89945 5.90503 5.90873 5.92336 5.94609 5.95161 5.97024 5.97653 5.98521 5.99150 6.00855 6.03093 6.04459 6.12270 6.17072 6.19438 6.20612 6.35013 6.36556 6.42595 6.42819 6.46817 6.54024 6.59511 6.63094 6.68948 6.84068 6.97396 7.05668 7.10204 7.12795 7.13424 7.14278 7.14714 7.16703 7.18078 7.19990 7.21812 7.23473 7.24496 7.27332 7.28390 7.30038 7.31266 7.32441 7.33270 7.33662 7.34188 7.36296 7.36655 7.37273 7.38425 7.38907 7.39843 7.41003 7.42691 7.43835 7.45565 7.45726 7.46765 7.47571 7.48337 7.48701 7.50179 7.53310 7.56930 7.57610 7.59378 7.62600 7.63387 7.65519 7.66078 7.66629 7.68378 7.68805 7.72138 7.74395 7.79634 7.81465 7.82835 7.87550 7.88350 7.88811 7.95286 7.95834 7.96669 7.97083 7.97422 7.97876 7.98005 7.98602 7.99363 8.00020 8.00430 8.01026 8.05402 8.11052 8.11923 8.14231 8.17560 8.22166 8.23477 8.26936 8.29402 8.31511 8.33488 8.34653 8.35592 8.37782 8.41752 8.48191 8.49217 8.50505 8.51025 8.54521 8.63176 8.77683 8.88766 9.39153 9.39923 10.31955 10.46302 10.62501 11.16225 11.28073 14.39413 14.43789 14.46766 14.47212 14.49672 14.50131 14.50683 14.51483 14.56311 14.59519 14.64526 14.69233 14.80437 14.88604 14.95124 15.09613 15.10235 15.12680 15.18661 15.24436 24.05583 24.10194 24.30393 24.32671 24.45191 24.46056 24.96333 24.96922 24.97233 24.99249 25.06032 25.18804 25.36712 25.37285 25.40743 25.40921 25.78532 25.78884 36.27475 50.25074 50.25913 50.33472 50.50856 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 O O O O N 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 -0.644611 -0.334522 -0.240029 -0.818016 -0.742552 0.519979 -0.038258 0.706984 -0.389046 0.570237 -0.311609 0.451925 0.199417 -0.400472 -0.372101 -0.485530 -0.357828 -0.531631 -0.160059 -0.374049 0.884370 -0.131652 -0.160989 0.194697 0.169459 0.147198 0.160767 0.154814 0.155162 0.175438 0.139020 0.169374 0.138469 0.227353 0.148348 0.149556 0.188448 0.169285 0.174869 0.165264 0.172650 0.159873 -0.00000 2.0701 -3.6714 -1.6378 4.5218 -123.5500 -127.8054 -128.4591 2.2491 -8.6683 -10.5775 3.0548 -1.2006 -1.8542 2.2491 -8.6683 -10.5775 -5.6367 3.0255 16.7771 44.8382 12.4688 24.5558 26.9183 -20.3820 -37.3188 0.3837 -3877.1799 -2328.6400 -1619.7632 41.8108 -124.9854 76.9566 -81.9341 -86.2856 -68.4142 -883.2234 -918.2573 -711.5808 -72.2122 -36.2701 10.6132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 APULGAR 2022-05-10T00:00:00.000 0 Single Point kresoxim_methyl CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3626905 RMSD=8.234e-09 Dipole=-1.0131674,-1.3773135,-0.4913272 Quadrupole=-1.4481729,-4.6159851,6.064158,1.9481953,2.0871437,-8.4771147 PG=C01 [X(C18H19N1O4)] 0 1.2158170674 -1.190396455 0.5804480732 0 -0.5039969731 1.7283622433 -1.084085749 0 -0.694164612 -0.1397914731 3.0558348031 0 0.3632886897 2.956047003 0.5916317223 0 -0.2721138253 0.9050039885 2.2748232718 0 -1.2422820016 -1.5479401255 0.3837280263 0 0.1170957028 -2.0845563025 0.786591246 0 -1.6181680535 -0.2015002485 0.5228624389 0 -2.1755530257 -2.4552997551 -0.1276737192 0 1.5885128032 -0.8338634655 -0.6917646187 0 -2.9019858557 0.2038020303 0.1362066855 0 2.6012040264 0.1436064443 -0.7571744459 0 -0.7098467128 0.8440931844 1.0708479031 0 -3.4586452903 -2.0521249332 -0.4861459206 0 -3.8239650055 -0.7131872002 -0.3566866351 0 1.0253775282 -1.3655018307 -1.8519675455 0 3.0140969029 0.5723780657 -2.0179793379 0 3.1979050485 0.6989738369 0.5083507298 0 1.4600147575 -0.9131156384 -3.0999783483 0 2.4522571071 0.0572248548 -3.1890601376 0 -0.2240559818 1.9693687201 0.1981043053 0 -0.0313923507 2.7010817331 -2.0446999972 0 -0.1075622379 -0.0460422351 4.3672966281 0 0.1307566963 -2.2680391479 1.8627341385 0 0.3061245556 -3.0351007736 0.2782318315 0 -1.8848414065 -3.4936065273 -0.2528470955 0 -3.1767736957 1.2487535677 0.2314196988 0 -4.1640062128 -2.776836571 -0.8776235227 0 -4.8160706228 -0.3826868599 -0.6427958207 0 0.2440804615 -2.1108661419 -1.7982445625 0 3.7884619413 1.3305302796 -2.0813683183 0 3.6978912833 -0.0858823573 1.0859297052 0 3.9296936163 1.4771346225 0.2824303715 0 2.4291489121 1.1261456421 1.1576639092 0 1.0112867019 -1.3240288465 -3.9979360897 0 2.7864480245 0.4153981637 -4.1563939237 0 1.0503103433 2.8105772621 -1.965503475 0 -0.5203534967 3.6621466607 -1.8756500044 0 -0.3038167819 2.2974262617 -3.0169305145 0 -0.4039234114 0.8872453748 4.8522425491 0 0.9809442761 -0.1131330993 4.3007100559 0 -0.5044338269 -0.8988731205 4.917819471