Gaussian 16 GINC-GALAPAGAR APULGAR Optimization prodiamine CONF3 gas EM64L-G16RevC.01 23-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 91 91 630 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H17F3N4O4)] C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 333.1587095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3239,.0555,.9624;-4.0228,1.766,-.3059;-4.2625,-.1869,-1.1711;.9903,-2.2007,1.7603;-.1026,-3.3813,.3565;.2712,3.4845,-.2087;1.6462,2.3253,-1.363;1.965,-.1904,-.0032;.257,-2.3121,.8131;.7022,2.4313,-.6169;-2.4573,-2.1074,.2097;.6145,-.0188,-.0138;2.5966,-1.3767,-.566;2.8316,.7485,.6976;3.6904,-1.0597,-1.5833;3.7028,.0927,1.7658;-.2696,-1.0986,.2131;-.0087,1.2289,-.2214;-1.6769,-1.0224,.088;-2.2255,.2741,-.079;-1.3872,1.3558,-.1915;3.1747,-.4312,-2.8675;4.457,1.154,2.5553;-3.7037,.4837,-.1513;3.0099,-2.0101,.2236;1.8369,-1.9647,-1.0834;2.2045,1.4844,1.203;3.4639,1.2993,-.0034;4.4628,-.4289,-1.1362;4.1838,-2.0087,-1.8092;3.0793,-.5035,2.4339;4.4223,-.5919,1.3102;-1.8071,2.3403,-.3361;2.4504,-1.0839,-3.3584;2.6889,.5238,-2.6833;3.9886,-.2598,-3.5716;5.0791,1.7706,1.9047;3.7725,1.8199,3.0829;5.1103,.6994,3.299;-3.4557,-2.0422,.2552;-2.053,-3.0261,.1771; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798469/Gau-39171.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798469/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 prodiamine CONF3 gas 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 19 19 19 16 16 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3447 1.3304 1.3424 1.2031 1.2168 1.209 1.2079 1.3614 1.457 1.4573 1.4526 1.4518 1.3421 1.0015 1.0043 1.4139 1.41 1.5271 1.0935 1.0911 1.5265 1.0909 1.093 1.5198 1.0929 1.0932 1.5227 1.0912 1.0927 1.4149 1.3846 1.4176 1.3731 1.4947 1.08 1.0916 1.0872 1.0897 1.0911 1.0911 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 121.9807 120.8246 116.9093 123.842 117.952 118.1619 124.3074 117.0649 118.5705 122.0842 120.1651 117.5418 121.5176 123.4477 115.0238 113.5057 110.8891 108.6761 109.3028 107.1371 107.0599 113.5212 108.3923 111.1177 107.0791 109.5829 106.8427 113.9329 110.7033 106.301 110.2913 109.7299 105.4617 110.2481 109.6959 110.6833 110.271 109.0694 106.8145 118.5304 116.236 124.5165 123.8175 114.6755 121.1952 121.7929 121.6664 116.3973 119.5904 121.1115 119.294 122.5046 117.8868 119.4509 110.9702 111.8231 110.9501 107.7521 107.3925 107.7636 111.5353 111.427 111.109 107.5279 107.5234 107.5122 107.0093 106.1462 111.7971 107.0612 112.2118 112.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 38.5353 -142.7273 -135.1383 43.5992 126.9852 -109.5228 7.8943 -59.1063 64.3857 -178.1972 122.3462 3.5124 -113.6006 -51.6371 -170.471 72.4161 44.9248 -125.8161 -137.3986 51.8606 -147.7165 38.6438 34.9144 -138.7253 170.9288 -4.561 -14.4542 170.056 16.5714 -173.5165 -162.2661 7.6461 8.3017 -178.4565 -172.886 0.3558 -67.619 57.3647 171.41 168.026 -66.9903 47.055 52.3497 177.3335 -68.6212 -173.5772 -51.9576 65.6596 -53.9922 67.6274 -174.7553 61.5403 -176.8401 -59.2229 -58.5792 61.7659 -177.8882 176.2178 -63.4371 56.9089 60.4603 -179.1946 -58.8487 -58.0562 62.1211 -178.011 -179.3338 -59.1565 60.7113 63.6688 -176.1539 -56.2861 -15.4131 160.3017 174.4656 -9.8196 167.9308 -7.4756 -5.8925 178.7011 179.6225 -1.1183 3.9018 -176.839 3.5889 178.926 -175.6838 -0.3467 59.6118 179.8504 -59.5339 -121.1269 -0.8883 119.7275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 654 A 630 A 1000 654 2342.7880488501 41 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= 630 RedAO= T EigKep= 1.25D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 4.23D-07 NBFU= 626 Berny optimization. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00409 0.00440 0.00477 0.00504 0.00543 0.00768 0.00974 0.01029 0.01114 0.01406 0.01666 0.01719 0.01834 0.01892 0.02221 0.02273 0.02303 0.02361 0.02687 0.03273 0.03650 0.03771 0.04226 0.04569 0.04847 0.04935 0.05427 0.05542 0.05555 0.05572 0.05579 0.05655 0.07686 0.08069 0.08608 0.09659 0.09719 0.10443 0.11131 0.11718 0.11980 0.12102 0.12429 0.12880 0.12971 0.15199 0.15908 0.15978 0.15999 0.16001 0.16003 0.16009 0.16045 0.16075 0.21733 0.22077 0.22278 0.22801 0.23389 0.24370 0.24677 0.24834 0.24852 0.24958 0.25022 0.25036 0.25226 0.25582 0.26438 0.27686 0.29311 0.29831 0.30167 0.30234 0.31146 0.31962 0.33302 0.33698 0.34345 0.34437 0.34445 0.34500 0.34518 0.34607 0.34670 0.34681 0.34688 0.34750 0.34812 0.34842 0.34898 0.35045 0.35959 0.36578 0.37518 0.38214 0.38950 0.40557 0.42382 0.46347 0.46926 0.47133 0.47921 0.48890 0.49954 0.51226 0.54236 0.56642 0.57090 0.60498 0.76334 0.88055 0.91564 0.97056 1.00602 1.02534 -8.89838058e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.58451 2.53634 2.57195 2.31158 2.34115 2.32150 2.31917 2.57776 2.78050 2.78099 2.75953 2.76948 2.54910 1.90033 1.90709 2.69897 2.68410 2.89830 2.06653 2.06267 2.89918 2.05962 2.06609 2.89106 2.06775 2.07047 2.89390 2.06647 2.06668 2.69310 2.62786 2.69346 2.60416 2.83112 2.04263 2.06935 2.06100 2.06525 2.06821 2.06780 2.06452 2.12497 2.11047 2.04147 2.14732 2.07219 2.06279 2.16500 2.04698 2.07028 2.11239 2.08332 2.08396 2.12127 2.15255 2.00934 1.96939 1.92550 1.88206 1.92783 1.88514 1.87018 1.96820 1.88676 1.92382 1.88178 1.93633 1.86268 1.98189 1.92350 1.85640 1.92537 1.92364 1.84710 1.93216 1.90162 1.92534 1.93255 1.90727 1.86380 2.06955 2.03470 2.16314 2.15402 1.99907 2.12001 2.13835 2.11086 2.03264 2.09685 2.09861 2.08686 2.13127 2.05867 2.09010 1.93280 1.94201 1.93566 1.88228 1.87905 1.88980 1.94238 1.94268 1.93589 1.87918 1.88053 1.88040 1.86545 1.83764 1.95549 1.87086 1.96921 1.95713 0.61284 -2.53617 -2.40495 0.72923 2.25785 -1.85969 0.17735 -1.00289 1.16275 -3.08339 2.09111 0.01240 -2.01745 -0.93239 -3.01110 1.24224 0.65011 -2.30908 -2.53533 0.78866 -2.62108 0.67086 0.56487 -2.42637 2.91926 -0.16485 -0.13173 3.06734 0.33213 -3.00626 -2.80262 0.14217 0.15766 3.13881 -2.99091 -0.00976 -1.10412 1.06596 3.06037 3.01471 -1.09840 0.89601 0.97459 -3.13851 -1.14410 -3.03303 -0.90381 1.13686 -0.95142 1.17780 -3.06471 1.08240 -3.07157 -1.03089 -1.03015 1.06318 -3.11525 3.08397 -1.10589 0.99887 1.05051 -3.13935 -1.03459 -1.02885 1.06744 -3.12228 -3.13984 -1.04355 1.04991 1.09510 -3.09179 -0.99833 -0.30988 2.77665 3.02492 -0.17174 2.90682 -0.14938 -0.08766 3.13932 -3.12819 -0.03138 0.06754 -3.11884 0.05664 3.11135 -3.04047 0.01424 1.00063 3.10702 -1.06151 -2.18549 -0.07910 2.03556 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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0.00001 0.00001 -0.00000 -0.00006 -0.00001 0.00011 0.00016 0.00020 0.00014 0.00015 0.00004 -0.00002 -0.00001 0.00002 -0.00005 -0.00007 0.00017 0.00010 0.00009 0.00021 0.00013 0.00017 0.00009 -0.00018 -0.00019 -0.00016 -0.00016 0.00017 0.00024 -0.00013 -0.00006 -0.00005 0.00004 -0.00009 -0.00000 -0.00005 -0.00004 -0.00001 0.00001 -0.00007 -0.00007 -0.00009 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00016 -0.00014 -0.00015 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 0.00013 0.00006 0.00004 -0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 -0.00009 0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00005 -0.00012 -0.00011 -0.00009 -0.00019 -0.00018 -0.00016 2.58453 2.53633 2.57191 2.31160 2.34117 2.32150 2.31918 2.57779 2.78047 2.78096 2.75954 2.76950 2.54909 1.90033 1.90709 2.69896 2.68409 2.89831 2.06654 2.06267 2.89918 2.05962 2.06609 2.89106 2.06775 2.07048 2.89390 2.06647 2.06669 2.69311 2.62787 2.69345 2.60414 2.83116 2.04264 2.06935 2.06100 2.06526 2.06821 2.06781 2.06452 2.12498 2.11048 2.04144 2.14729 2.07220 2.06281 2.16501 2.04698 2.07027 2.11241 2.08333 2.08395 2.12126 2.15253 2.00937 1.96938 1.92548 1.88208 1.92780 1.88518 1.87018 1.96816 1.88681 1.92380 1.88183 1.93630 1.86268 1.98190 1.92348 1.85640 1.92537 1.92365 1.84710 1.93216 1.90163 1.92532 1.93256 1.90728 1.86379 2.06956 2.03473 2.16312 2.15403 1.99909 2.12000 2.13835 2.11086 2.03264 2.09686 2.09859 2.08687 2.13127 2.05867 2.09010 1.93281 1.94201 1.93567 1.88227 1.87904 1.88980 1.94239 1.94268 1.93589 1.87918 1.88053 1.88039 1.86546 1.83762 1.95548 1.87087 1.96923 1.95713 0.61278 -2.53618 -2.40484 0.72939 2.25805 -1.85955 0.17750 -1.00284 1.16274 -3.08340 2.09113 0.01234 -2.01752 -0.93221 -3.01100 1.24232 0.65033 -2.30894 -2.53516 0.78875 -2.62126 0.67067 0.56472 -2.42653 2.91943 -0.16461 -0.13186 3.06728 0.33208 -3.00622 -2.80272 0.14217 0.15761 3.13877 -2.99092 -0.00975 -1.10419 1.06588 3.06028 3.01469 -1.09842 0.89598 0.97456 -3.13854 -1.14415 -3.03319 -0.90395 1.13671 -0.95151 1.17773 -3.06480 1.08232 -3.07162 -1.03097 -1.03012 1.06319 -3.11523 3.08401 -1.10586 0.99891 1.05055 -3.13932 -1.03456 -1.02889 1.06741 -3.12232 -3.13990 -1.04360 1.04986 1.09504 -3.09185 -0.99839 -0.30975 2.77671 3.02496 -0.17177 2.90684 -0.14939 -0.08764 3.13931 -3.12821 -0.03147 0.06759 -3.11886 0.05660 3.11133 -3.04045 0.01429 1.00051 3.10691 -1.06160 -2.18568 -0.07928 2.03540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000622 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.384708e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3677 1.3422 1.361 1.2232 1.2389 1.2285 1.2273 1.3641 1.4714 1.4716 1.4603 1.4655 1.3489 1.0056 1.0092 1.4282 1.4204 1.5337 1.0936 1.0915 1.5342 1.0899 1.0933 1.5299 1.0942 1.0956 1.5314 1.0935 1.0936 1.4251 1.3906 1.4253 1.3781 1.4982 1.0809 1.0951 1.0906 1.0929 1.0944 1.0942 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 121.7518 120.9213 116.9674 123.0325 118.7277 118.189 124.0452 117.2831 118.6185 121.0311 119.3654 119.4019 121.5398 123.3321 115.1268 112.8379 110.3231 107.8341 110.4567 108.0107 107.1531 112.7698 108.1036 110.2266 107.8181 110.9437 106.7237 113.5539 110.2084 106.3639 110.3154 110.2165 105.8312 110.7046 108.9549 110.3136 110.7268 109.2784 106.7877 118.5766 116.58 123.9388 123.4164 114.5385 121.4678 122.5187 120.9433 116.4615 120.1408 120.2415 119.5684 122.1129 117.9534 119.7537 110.7414 111.269 110.9053 107.8466 107.6615 108.2778 111.2903 111.3072 110.9184 107.6692 107.7465 107.7388 106.8827 105.289 112.0412 107.1925 112.8276 112.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 35.1129 -145.3117 -137.7936 41.7819 129.3653 -106.5526 10.1613 -57.4612 66.6209 -176.6652 119.8121 0.7102 -115.5914 -53.4217 -172.5236 71.1748 37.2488 -132.3005 -145.2639 45.1868 -150.177 38.4377 32.3647 -139.0206 167.2615 -9.445 -7.5477 175.7458 19.0297 -172.246 -160.5785 8.1458 9.0331 179.8405 -171.3665 -0.5591 -63.2615 61.0749 175.3461 172.7299 -62.9337 51.3376 55.8401 -179.8235 -65.5523 -173.7799 -51.7845 65.1375 -54.5123 67.483 -175.595 62.0169 -175.9878 -59.0658 -59.023 60.9156 -178.4904 176.6985 -63.3629 57.231 60.1898 -179.8715 -59.2776 -58.9488 61.16 -178.8936 -179.8996 -59.7909 60.1555 62.7447 -177.1466 -57.2002 -17.7546 159.0901 173.3151 -9.8402 166.5484 -8.559 -5.0225 179.87 -179.2323 -1.7982 3.8697 -178.6962 3.2452 178.267 -174.2062 0.8156 57.3318 178.0193 -60.8198 -125.2194 -4.532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4791,-.218,-1.0722;4.2135,1.7603,-.204;4.4231,.0188,1.0831;-1.0287,-2.4695,-1.278;.3268,-3.4463,.0976;-.1184,3.5194,-.3791;-1.4734,2.5391,1.0016;-1.8288,-.1663,.1239;-.1511,-2.4306,-.4266;-.5406,2.5241,.2042;2.6216,-2.1209,.07;-.4776,-.0098,.0215;-2.4242,-1.2731,.8891;-2.749,.6773,-.6553;-3.489,-.8015,1.8872;-3.6436,-.1356,-1.6002;.4016,-1.1333,-.0472;.1592,1.2586,-.0337;1.8224,-1.0361,.0049;2.3731,.2755,-.0852;1.5414,1.3732,-.1349;-2.9384,.1159,2.9806;-4.4699,.7924,-2.4953;3.858,.4732,-.0686;-2.8414,-2.0225,.2108;-1.6249,-1.7581,1.4524;-2.1524,1.3571,-1.2635;-3.3502,1.2989,.0137;-4.3118,-.3109,1.3584;-3.9172,-1.7065,2.3323;-3.0151,-.7965,-2.2034;-4.3175,-.7777,-1.0261;1.9659,2.3664,-.1749;-2.1536,-.3902,3.5526;-2.5095,1.0243,2.556;-3.7261,.4038,3.6813;-5.1014,1.4596,-1.9005;-3.8262,1.4163,-3.1229;-5.1227,.2174,-3.1562;3.6124,-2.0448,-.0841;2.2087,-3.0327,.1983; 0.3428909 0.1655714 0.1383103 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 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= 630 RedAO= T EigKep= 1.37D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 4.66D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 -3.02648377e-01 -1.01984348e+00 1.53333136e-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 9 9 9 8 8 8 8 7 7 7 7 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 -0.007892023 -0.006837706 0.012984873 -0.004034184 0.013428654 -0.001499024 -0.006441231 -0.009434251 -0.011453778 0.019208093 0.002594757 0.022419714 -0.009013385 -0.024448710 -0.010511322 -0.010028572 0.026113501 0.010114441 0.023960787 -0.004199687 -0.017524360 0.001005130 0.000189933 -0.000748480 -0.003943214 0.013009863 -0.008116492 -0.006362284 -0.013025890 0.004831573 -0.006339600 -0.007384444 0.000871429 -0.000300356 0.000661774 -0.000159590 0.001291417 -0.007895547 -0.001055330 0.002476679 0.006435802 0.001928595 0.003921438 -0.000557257 0.000053292 0.001338873 -0.002937109 0.001355488 -0.002629435 0.002129110 -0.004214121 -0.004049866 -0.003275789 0.003136605 0.001740105 0.003080892 -0.000429150 0.001455838 0.000211436 0.000206535 -0.002596926 0.005215978 -0.000805640 -0.000939787 0.002086377 -0.003135771 0.001917188 0.001701949 0.002213525 0.012329182 0.001908713 -0.000046797 -0.001403359 -0.000396963 0.001802901 -0.001272344 -0.000013108 0.000952750 -0.000965430 0.000610227 -0.001359375 -0.000829959 0.000891674 -0.001844481 0.000250290 0.000766964 0.000968656 0.000788306 -0.001766093 -0.000260864 -0.001641035 -0.001246055 0.000280427 0.000180169 -0.000658406 -0.000786238 0.000048660 0.000527502 -0.000197515 -0.001596570 -0.001636099 -0.000834985 -0.001364260 0.002391764 0.001512948 0.001830260 0.000286825 -0.001440595 0.001240091 0.001200739 -0.001602730 -0.001515688 0.001368540 0.000949319 0.001341404 -0.001072727 0.001561514 -0.003659156 0.002710586 -0.000160557 0.002494755 -0.002737723 0.000042608 0.026113501 0.006572008 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1325.29730326827 -1325.29730536928 -0.000002101009 -1325.29730535460 0.000000014679 -1325.29730539585 -0.000000041250 -1325.29730539766 -0.000000001803 -1325.29730540018 -0.000000002525 -1325.29730540035 -0.000000000171 -1325.29730540033 0.000000000020 -1325.29730540024 0.000000000091 -1325.29730540 9 1.320551521795e+03 -7.767443695325e+03 2.791584796306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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) PT78176.100S 2023-02-23T21:07:06.000 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 F F F O O O O N N N N 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 -0.062879 -0.131390 -0.059554 0.071565 0.011391 0.031620 0.058222 0.691503 -0.261149 -0.288867 -0.395555 0.300426 -0.246608 -0.579283 -0.415216 -0.060110 -0.362459 -0.183335 -0.018094 -0.670612 -0.745486 -0.444737 -0.632224 1.425199 0.176595 0.183168 0.177569 0.198018 0.149361 0.150842 0.173816 0.138251 0.178654 0.131090 0.172902 0.143340 0.138753 0.138718 0.147312 0.279830 0.289413 -0.00000 -24.73985 -24.73415 -24.73224 -19.18265 -19.18160 -19.17012 -19.16954 -14.57745 -14.56688 -14.37346 -14.37070 -10.45671 -10.29550 -10.28623 -10.26306 -10.25432 -10.23713 -10.23258 -10.22524 -10.22392 -10.18640 -10.18397 -10.17368 -10.16398 -1.34161 -1.25931 -1.25720 -1.24843 -1.24817 -1.08378 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0.18370 0.18814 0.19062 0.19231 0.19609 0.19766 0.20135 0.20437 0.20611 0.20889 0.21279 0.21518 0.21822 0.22028 0.22298 0.22534 0.23036 0.23188 0.23500 0.23758 0.24034 0.24219 0.24669 0.24911 0.25303 0.25959 0.26117 0.26704 0.26747 0.27392 0.27681 0.27759 0.28439 0.28746 0.28960 0.29399 0.30058 0.30419 0.30630 0.30843 0.31345 0.31677 0.32244 0.32367 0.32708 0.33410 0.33658 0.33911 0.34163 0.34578 0.34836 0.35317 0.36009 0.36170 0.36424 0.36924 0.37082 0.37423 0.38508 0.38867 0.39294 0.39354 0.39719 0.40029 0.40574 0.41208 0.41333 0.41440 0.41628 0.43048 0.43069 0.43594 0.44247 0.44584 0.45006 0.45578 0.46168 0.46225 0.46828 0.47966 0.48394 0.49036 0.49570 0.50144 0.50653 0.51548 0.52609 0.52967 0.53361 0.54417 0.55179 0.56108 0.56370 0.56906 0.57232 0.58323 0.58662 0.60004 0.60506 0.61222 0.61453 0.62755 0.62909 0.64091 0.64435 0.65283 0.65513 0.66627 0.66924 0.67376 0.68053 0.68594 0.68984 0.69223 0.69847 0.70434 0.71241 0.71400 0.72016 0.72372 0.72645 0.72932 0.73281 0.74228 0.74664 0.75621 0.76040 0.76853 0.77368 0.78509 0.79321 0.79737 0.80873 0.83153 0.83829 0.84888 0.85908 0.86829 0.87526 0.88324 0.88603 0.90065 0.90529 0.90893 0.92197 0.92998 0.94597 0.95057 0.95443 0.96080 0.97365 0.97948 0.99227 0.99633 1.00170 1.00878 1.01846 1.04282 1.05245 1.05356 1.06473 1.07018 1.07885 1.08982 1.10449 1.12035 1.12606 1.14400 1.15353 1.15563 1.16561 1.18308 1.19089 1.20116 1.20539 1.20881 1.22209 1.22889 1.23481 1.24500 1.24968 1.26302 1.26876 1.28270 1.28813 1.30343 1.30755 1.32601 1.34611 1.35337 1.36482 1.37132 1.37951 1.39370 1.40374 1.41256 1.41860 1.42596 1.43155 1.44120 1.44306 1.44828 1.45105 1.46321 1.47963 1.48382 1.48596 1.49374 1.50035 1.51285 1.52032 1.52849 1.53590 1.53777 1.54761 1.55466 1.55974 1.56764 1.57704 1.57951 1.58550 1.59125 1.59437 1.60990 1.61155 1.62029 1.62472 1.63213 1.63789 1.64054 1.64910 1.66239 1.67711 1.67921 1.68425 1.69489 1.70129 1.71815 1.72539 1.73718 1.74128 1.74791 1.75136 1.75598 1.76620 1.77326 1.77667 1.78440 1.79462 1.79946 1.81408 1.82326 1.83018 1.83889 1.84824 1.86304 1.87209 1.87913 1.89365 1.89876 1.91670 1.92944 1.93697 1.95267 1.95579 1.97749 2.00601 2.01402 2.02635 2.02859 2.04980 2.06406 2.06734 2.08672 2.10112 2.11331 2.12036 2.13933 2.14765 2.15560 2.16419 2.18068 2.18596 2.19724 2.20597 2.21879 2.23175 2.24623 2.25346 2.28538 2.29688 2.30909 2.32238 2.32667 2.33608 2.34844 2.35112 2.35649 2.36919 2.37493 2.41131 2.42867 2.43928 2.44858 2.45749 2.46570 2.47713 2.49724 2.51122 2.51443 2.52103 2.53108 2.54493 2.55131 2.56396 2.57057 2.57738 2.58987 2.59656 2.61173 2.62910 2.65045 2.65511 2.66423 2.67469 2.68556 2.69277 2.70175 2.71106 2.72247 2.73922 2.74262 2.74899 2.76568 2.77616 2.78336 2.79268 2.80535 2.81435 2.82092 2.82859 2.84191 2.84296 2.85743 2.86421 2.87533 2.88540 2.89083 2.90085 2.90967 2.91326 2.93413 2.93834 2.94980 2.96027 2.96716 2.98139 2.99723 3.01908 3.04562 3.06691 3.09210 3.09932 3.10992 3.14512 3.15109 3.15939 3.17330 3.19654 3.22274 3.25636 3.28187 3.29126 3.33568 3.34641 3.35997 3.37184 3.39117 3.40951 3.43355 3.45340 3.50166 3.52765 3.54371 3.55614 3.62151 3.63802 3.68860 3.69275 3.72111 3.72474 3.73354 3.74968 3.75268 3.76229 3.76507 3.77204 3.78590 3.79083 3.79505 3.80404 3.80857 3.82387 3.83153 3.84069 3.85845 3.86873 3.88488 3.90571 3.91327 3.93095 3.93346 3.95492 4.04082 4.08578 4.09316 4.12255 4.14499 4.14751 4.16173 4.19405 4.27764 4.30610 4.51892 4.54486 4.62094 4.71618 4.74797 4.76499 4.81060 4.85266 4.87661 4.93368 5.00621 5.06048 5.06874 5.07664 5.09623 5.11917 5.12430 5.15425 5.22724 5.24058 5.69481 5.72864 6.23979 6.25489 6.29885 6.34461 6.35193 6.36759 6.39555 6.42517 6.47878 6.68010 6.75560 23.47188 23.61178 23.84485 23.85144 23.86357 23.89944 23.92452 23.93865 23.96347 23.96640 23.97711 24.01267 24.11532 35.37911 35.40438 35.60589 35.66746 49.88050 49.89877 49.97683 49.98770 66.73333 66.75642 66.82395 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 F F F O O O O N N N N 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 -0.083259 -0.124299 -0.062238 0.047147 -0.013213 0.030076 0.054545 0.703257 -0.210246 -0.286446 -0.366410 0.282732 -0.248100 -0.603126 -0.451086 -0.046344 -0.323188 -0.185543 -0.117131 -0.501196 -0.726149 -0.446436 -0.643234 1.317247 0.184949 0.189536 0.182312 0.201422 0.149426 0.151934 0.175615 0.138431 0.182843 0.132677 0.174001 0.144066 0.140421 0.139461 0.148637 0.272543 0.294365 -0.00000 -4.05772748e-01 -9.52371075e-01 1.17846306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0314 -2.4207 0.2995 2.6482 -133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546 12.0736 -14.8063 2.7327 -3.7070 0.2603 -4.5546 6.9185 -22.2073 -3.6184 60.9361 -31.3351 -4.6488 11.4305 2.4894 7.6299 13.5335 -6233.6263 -2829.9939 -1347.3379 -71.3598 -0.4581 -3.8428 -4.0335 -4.5567 4.3323 -1385.3263 -1265.0435 -655.8600 -8.2056 -2.4852 18.8679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.2973054 7.016E-9 6.532E-6 8.976854,-9.5701351,0.593281,2.5371448,0.1052503,5.4159237 C01 [X(C13H17F3N4O4)] 0.40482 -0.9583758 0.0564488 -0.000001580 -0.000005885 0.000001458 -0.000002181 -0.000000578 -0.000001338 0.000005660 0.000006643 0.000014136 0.000006564 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0.000000166 0.000000409 -0.000000499 -0.000000637 -0.000002101 -0.000002925 0.000000587 -0.000002144 -0.000000887 0.000000293 -0.000000526 0.000000065 0.000001259 -0.000001694 -0.000000172 -0.000000065 -0.000000676 -0.000000041 -0.000000486 0.000000650 0.000000525 -0.000000590 0.000000974 -0.000000204 -0.000000881 0.000001282 0.000000460 -0.000002126 0.000000950 -0.000002729 0.000001245 0.000000045 0.000000845 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3872,-.0576,.8956;-4.0723,1.7535,-.27;-4.2359,-.1744,-1.2649;1.0927,-2.2392,1.7066;-.2073,-3.4282,.4498;.2583,3.5228,-.1927;1.6664,2.3326,-1.3348;1.9669,-.1936,-.0144;.2534,-2.3402,.8225;.6996,2.4464,-.5874;-2.4931,-2.1187,.1606;.6135,-.0241,.0017;2.5886,-1.4093,-.5626;2.8574,.7665,.6571;3.6986,-1.1051,-1.5762;3.7051,.1192,1.7599;-.2745,-1.1225,.2133;-.0175,1.2356,-.178;-1.6911,-1.0368,.0837;-2.2373,.2713,-.0648;-1.4021,1.3635,-.1576;3.2017,-.3784,-2.8274;4.4971,1.1814,2.5278;-3.7189,.4619,-.1786;2.9713,-2.038,.2462;1.8117,-1.9805,-1.0742;2.2389,1.5355,1.1199;3.4908,1.2718,-.0769;4.5005,-.5341,-1.0985;4.1404,-2.0699,-1.8491;3.0469,-.4356,2.4343;4.3995,-.6069,1.3281;-1.822,2.3495,-.2983;2.4396,-.9716,-3.3435;2.7601,.5865,-2.5753;4.0209,-.2073,-3.5303;5.1579,1.7437,1.8608;3.8304,1.8983,3.0167;5.117,.7223,3.3014;-3.4893,-2.0198,.2566;-2.0805,-3.0388,.2005; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization prodiamine CONF3 gas EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3872,-.0576,.8956;-4.0723,1.7535,-.27;-4.2359,-.1744,-1.2649;1.0927,-2.2392,1.7066;-.2073,-3.4282,.4498;.2583,3.5228,-.1927;1.6664,2.3326,-1.3348;1.9669,-.1936,-.0144;.2534,-2.3402,.8225;.6996,2.4464,-.5874;-2.4931,-2.1187,.1606;.6135,-.0241,.0017;2.5886,-1.4093,-.5626;2.8574,.7665,.6571;3.6986,-1.1051,-1.5762;3.7051,.1192,1.7599;-.2745,-1.1225,.2133;-.0175,1.2356,-.178;-1.6911,-1.0368,.0837;-2.2373,.2713,-.0648;-1.4021,1.3635,-.1576;3.2017,-.3784,-2.8274;4.4971,1.1814,2.5278;-3.7189,.4619,-.1786;2.9713,-2.038,.2462;1.8117,-1.9805,-1.0742;2.2389,1.5355,1.1199;3.4908,1.2718,-.0769;4.5005,-.5341,-1.0985;4.1404,-2.0699,-1.8491;3.0469,-.4356,2.4343;4.3995,-.6069,1.3281;-1.822,2.3495,-.2983;2.4396,-.9716,-3.3435;2.7601,.5865,-2.5753;4.0209,-.2073,-3.5303;5.1579,1.7437,1.8608;3.8304,1.8983,3.0167;5.117,.7223,3.3014;-3.4893,-2.0198,.2566;-2.0805,-3.0388,.2005; Optimization prodiamine CONF3 gas 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 19 19 19 16 16 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/3_herbicides/prodiamine/gaussian/gas/CONF3/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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3677 1.3422 1.361 1.2232 1.2389 1.2285 1.2273 1.3641 1.4714 1.4716 1.4603 1.4655 1.3489 1.0056 1.0092 1.4282 1.4204 1.5337 1.0936 1.0915 1.5342 1.0899 1.0933 1.5299 1.0942 1.0956 1.5314 1.0935 1.0936 1.4251 1.3906 1.4253 1.3781 1.4982 1.0809 1.0951 1.0906 1.0929 1.0944 1.0942 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 121.7518 120.9213 116.9674 123.0325 118.7277 118.189 124.0452 117.2831 118.6185 121.0311 119.3654 119.4019 121.5398 123.3321 115.1268 112.8379 110.3231 107.8341 110.4567 108.0107 107.1531 112.7698 108.1036 110.2266 107.8181 110.9437 106.7237 113.5539 110.2084 106.3639 110.3154 110.2165 105.8312 110.7046 108.9549 110.3136 110.7268 109.2784 106.7877 118.5766 116.58 123.9388 123.4164 114.5385 121.4678 122.5187 120.9433 116.4615 120.1408 120.2415 119.5684 122.1129 117.9534 119.7537 110.7414 111.269 110.9053 107.8466 107.6615 108.2778 111.2903 111.3072 110.9184 107.6692 107.7465 107.7388 106.8827 105.289 112.0412 107.1925 112.8276 112.1355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 35.1129 -145.3117 -137.7936 41.7819 129.3653 -106.5526 10.1613 -57.4612 66.6209 -176.6652 119.8121 0.7102 -115.5914 -53.4217 -172.5236 71.1748 37.2488 -132.3005 -145.2639 45.1868 -150.177 38.4377 32.3647 -139.0206 167.2615 -9.445 -7.5477 175.7458 19.0297 -172.246 -160.5785 8.1458 9.0331 179.8405 -171.3665 -0.5591 -63.2615 61.0749 175.3461 172.7299 -62.9337 51.3376 55.8401 -179.8235 -65.5523 -173.7799 -51.7845 65.1375 -54.5123 67.483 -175.595 62.0169 -175.9878 -59.0658 -59.023 60.9156 -178.4904 176.6985 -63.3629 57.231 60.1898 -179.8715 -59.2776 -58.9488 61.16 -178.8936 -179.8996 -59.7909 60.1555 62.7447 -177.1466 -57.2002 -17.7546 159.0901 173.3151 -9.8402 166.5484 -8.559 -5.0225 179.87 -179.2323 -1.7982 3.8697 -178.6962 3.2452 178.267 -174.2062 0.8156 57.3318 178.0193 -60.8198 -125.2194 -4.532 116.629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00241 0.00259 0.00302 0.00364 0.00428 0.00540 0.00635 0.00796 0.00947 0.01118 0.01159 0.01396 0.01480 0.01615 0.01915 0.02160 0.02631 0.02909 0.03233 0.03476 0.03697 0.03819 0.03894 0.03966 0.04398 0.04520 0.04559 0.04575 0.04594 0.04646 0.04879 0.05431 0.06968 0.07188 0.07942 0.08409 0.08744 0.10483 0.10868 0.10928 0.11784 0.11958 0.12031 0.12175 0.12292 0.12426 0.12990 0.13063 0.13907 0.14047 0.14463 0.14649 0.16071 0.16254 0.17353 0.17883 0.19013 0.19197 0.19697 0.21047 0.21732 0.22269 0.22830 0.23069 0.23289 0.23413 0.23701 0.23910 0.24377 0.26068 0.26300 0.27112 0.27644 0.27835 0.29578 0.30187 0.30413 0.31266 0.31610 0.32506 0.32640 0.32750 0.32952 0.33025 0.33208 0.33304 0.33442 0.33638 0.33761 0.33846 0.34095 0.34220 0.34338 0.34578 0.35760 0.36393 0.37014 0.38690 0.39730 0.42144 0.43221 0.43968 0.45837 0.46284 0.47213 0.49045 0.50260 0.51137 0.54180 0.55643 0.56498 0.61133 0.73877 0.74595 0.78820 0.92039 Angle between quadratic step and forces= 75.69 degrees. 1 2 0.00019910 0.00000002 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.58451 2.53634 2.57195 2.31158 2.34115 2.32150 2.31917 2.57776 2.78050 2.78099 2.75953 2.76948 2.54910 1.90033 1.90709 2.69897 2.68410 2.89830 2.06653 2.06267 2.89918 2.05962 2.06609 2.89106 2.06775 2.07047 2.89390 2.06647 2.06668 2.69310 2.62786 2.69346 2.60416 2.83112 2.04263 2.06935 2.06100 2.06525 2.06821 2.06780 2.06452 2.12497 2.11047 2.04147 2.14732 2.07219 2.06279 2.16500 2.04698 2.07028 2.11239 2.08332 2.08396 2.12127 2.15255 2.00934 1.96939 1.92550 1.88206 1.92783 1.88514 1.87018 1.96820 1.88676 1.92382 1.88178 1.93633 1.86268 1.98189 1.92350 1.85640 1.92537 1.92364 1.84710 1.93216 1.90162 1.92534 1.93255 1.90727 1.86380 2.06955 2.03470 2.16314 2.15402 1.99907 2.12001 2.13835 2.11086 2.03264 2.09685 2.09861 2.08686 2.13127 2.05867 2.09010 1.93280 1.94201 1.93566 1.88228 1.87905 1.88980 1.94238 1.94268 1.93589 1.87918 1.88053 1.88040 1.86545 1.83764 1.95549 1.87086 1.96921 1.95713 0.61284 -2.53617 -2.40495 0.72923 2.25785 -1.85969 0.17735 -1.00289 1.16275 -3.08339 2.09111 0.01240 -2.01745 -0.93239 -3.01110 1.24224 0.65011 -2.30908 -2.53533 0.78866 -2.62108 0.67086 0.56487 -2.42637 2.91926 -0.16485 -0.13173 3.06734 0.33213 -3.00626 -2.80262 0.14217 0.15766 3.13881 -2.99091 -0.00976 -1.10412 1.06596 3.06037 3.01471 -1.09840 0.89601 0.97459 -3.13851 -1.14410 -3.03303 -0.90381 1.13686 -0.95142 1.17780 -3.06471 1.08240 -3.07157 -1.03089 -1.03015 1.06318 -3.11525 3.08397 -1.10589 0.99887 1.05051 -3.13935 -1.03459 -1.02885 1.06744 -3.12228 -3.13984 -1.04355 1.04991 1.09510 -3.09179 -0.99833 -0.30988 2.77665 3.02492 -0.17174 2.90682 -0.14938 -0.08766 3.13932 -3.12819 -0.03138 0.06754 -3.11884 0.05664 3.11135 -3.04047 0.01424 1.00063 3.10702 -1.06151 -2.18549 -0.07910 2.03556 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00021 0.00026 0.00026 0.00020 0.00021 0.00001 -0.00004 -0.00003 -0.00015 -0.00022 -0.00022 0.00008 0.00001 0.00002 0.00023 0.00015 0.00020 0.00012 -0.00021 -0.00026 -0.00020 -0.00025 0.00029 0.00036 -0.00021 -0.00014 -0.00007 0.00002 -0.00011 -0.00002 -0.00006 -0.00000 -0.00002 0.00004 -0.00008 -0.00009 -0.00011 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00017 -0.00014 -0.00016 -0.00011 -0.00008 -0.00011 -0.00011 -0.00008 -0.00011 0.00004 0.00003 0.00003 0.00007 0.00006 0.00007 0.00006 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00012 0.00005 0.00003 -0.00004 0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00005 0.00009 0.00001 -0.00008 -0.00005 -0.00000 0.00003 -0.00014 -0.00014 -0.00012 -0.00021 -0.00022 -0.00019 0.00002 -0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00021 0.00026 0.00026 0.00020 0.00021 0.00001 -0.00004 -0.00003 -0.00015 -0.00022 -0.00022 0.00008 0.00001 0.00002 0.00023 0.00015 0.00020 0.00012 -0.00021 -0.00026 -0.00020 -0.00025 0.00029 0.00036 -0.00021 -0.00014 -0.00007 0.00002 -0.00011 -0.00002 -0.00006 -0.00000 -0.00002 0.00004 -0.00008 -0.00009 -0.00011 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00017 -0.00014 -0.00016 -0.00011 -0.00008 -0.00011 -0.00011 -0.00008 -0.00011 0.00004 0.00003 0.00003 0.00007 0.00006 0.00007 0.00006 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00012 0.00005 0.00003 -0.00004 0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00005 0.00009 0.00001 -0.00008 -0.00005 -0.00000 0.00003 -0.00014 -0.00014 -0.00012 -0.00021 -0.00022 -0.00019 2.58454 2.53633 2.57190 2.31160 2.34117 2.32150 2.31918 2.57782 2.78045 2.78096 2.75952 2.76950 2.54908 1.90033 1.90709 2.69893 2.68409 2.89831 2.06654 2.06267 2.89918 2.05962 2.06610 2.89106 2.06775 2.07047 2.89389 2.06646 2.06669 2.69312 2.62787 2.69345 2.60415 2.83115 2.04263 2.06935 2.06100 2.06525 2.06821 2.06780 2.06452 2.12496 2.11044 2.04148 2.14730 2.07219 2.06281 2.16499 2.04698 2.07029 2.11242 2.08332 2.08397 2.12128 2.15252 2.00936 1.96938 1.92551 1.88207 1.92779 1.88518 1.87018 1.96819 1.88679 1.92380 1.88183 1.93630 1.86267 1.98190 1.92347 1.85640 1.92537 1.92366 1.84710 1.93216 1.90163 1.92531 1.93256 1.90728 1.86379 2.06956 2.03472 2.16313 2.15403 1.99908 2.12001 2.13835 2.11087 2.03262 2.09687 2.09859 2.08686 2.13126 2.05869 2.09010 1.93281 1.94200 1.93567 1.88228 1.87904 1.88981 1.94238 1.94268 1.93590 1.87918 1.88053 1.88039 1.86546 1.83763 1.95547 1.87087 1.96923 1.95714 0.61280 -2.53615 -2.40474 0.72949 2.25811 -1.85949 0.17756 -1.00287 1.16271 -3.08342 2.09096 0.01217 -2.01767 -0.93230 -3.01109 1.24225 0.65035 -2.30893 -2.53514 0.78877 -2.62129 0.67061 0.56467 -2.42662 2.91955 -0.16448 -0.13194 3.06720 0.33206 -3.00624 -2.80274 0.14215 0.15760 3.13881 -2.99093 -0.00972 -1.10420 1.06587 3.06026 3.01466 -1.09846 0.89593 0.97454 -3.13858 -1.14418 -3.03320 -0.90395 1.13670 -0.95153 1.17772 -3.06482 1.08229 -3.07165 -1.03100 -1.03011 1.06321 -3.11521 3.08404 -1.10583 0.99894 1.05057 -3.13930 -1.03454 -1.02890 1.06739 -3.12234 -3.13991 -1.04362 1.04984 1.09503 -3.09187 -0.99841 -0.30976 2.77670 3.02495 -0.17178 2.90688 -0.14936 -0.08765 3.13930 -3.12817 -0.03144 0.06763 -3.11882 0.05656 3.11130 -3.04048 0.01427 1.00049 3.10688 -1.06162 -2.18570 -0.07931 2.03537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000929 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.945390e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3677 1.3422 1.361 1.2232 1.2389 1.2285 1.2273 1.3641 1.4714 1.4716 1.4603 1.4655 1.3489 1.0056 1.0092 1.4282 1.4204 1.5337 1.0936 1.0915 1.5342 1.0899 1.0933 1.5299 1.0942 1.0956 1.5314 1.0935 1.0936 1.4251 1.3906 1.4253 1.3781 1.4982 1.0809 1.0951 1.0906 1.0929 1.0944 1.0942 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 121.7518 120.9213 116.9674 123.0325 118.7277 118.189 124.0452 117.2831 118.6185 121.0311 119.3654 119.4019 121.5398 123.3321 115.1268 112.8379 110.3231 107.8341 110.4567 108.0107 107.1531 112.7698 108.1036 110.2266 107.8181 110.9437 106.7237 113.5539 110.2084 106.3639 110.3154 110.2165 105.8312 110.7046 108.9549 110.3136 110.7268 109.2784 106.7877 118.5766 116.58 123.9388 123.4164 114.5385 121.4678 122.5187 120.9433 116.4615 120.1408 120.2415 119.5684 122.1129 117.9534 119.7537 110.7414 111.269 110.9053 107.8466 107.6615 108.2778 111.2903 111.3072 110.9184 107.6692 107.7465 107.7388 106.8827 105.289 112.0412 107.1925 112.8276 112.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 35.1129 -145.3117 -137.7936 41.7819 129.3653 -106.5526 10.1613 -57.4612 66.6209 -176.6652 119.8121 0.7102 -115.5914 -53.4217 -172.5236 71.1748 37.2488 -132.3005 -145.2639 45.1868 -150.177 38.4377 32.3647 -139.0206 167.2615 -9.445 -7.5477 175.7458 19.0297 -172.246 -160.5785 8.1458 9.0331 179.8405 -171.3665 -0.5591 -63.2615 61.0749 175.3461 172.7299 -62.9337 51.3376 55.8401 -179.8235 -65.5523 -173.7799 -51.7845 65.1375 -54.5123 67.483 -175.595 62.0169 -175.9878 -59.0658 -59.023 60.9156 -178.4904 176.6985 -63.3629 57.231 60.1898 -179.8715 -59.2776 -58.9488 61.16 -178.8936 -179.8996 -59.7909 60.1555 62.7447 -177.1466 -57.2002 -17.7546 159.0901 173.3151 -9.8402 166.5484 -8.559 -5.0225 179.87 -179.2323 -1.7982 3.8697 -178.6962 3.2452 178.267 -174.2062 0.8156 57.3318 178.0193 -60.8198 -125.2194 -4.532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 654 A 630 A 630 1000 654 91 91 2330.0617878850 41 41 41 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 -0.0517160618 0.000000 2.176722 0.000000 2.168995 2.175703 0.000000 5.953706 6.820950 6.441078 0.000000 5.388053 6.504309 5.455000 2.164102 0.000000 5.965328 4.678714 5.917570 6.124024 6.996143 0.000000 6.879968 5.865227 6.413051 5.520883 6.315260 2.168743 0.000000 6.420447 6.350489 6.327708 2.812500 3.924960 4.094268 2.866317 0.000000 5.172110 6.055017 5.403867 1.223237 1.238886 5.950256 5.337205 2.871323 0.000000 5.860482 4.832327 5.629131 5.231763 6.033995 1.228486 1.227252 2.984001 5.009840 0.000000 2.894093 4.203930 2.974836 3.906776 2.650173 6.286641 6.273107 4.860951 2.833812 5.620770 0.000000 5.080120 5.019007 5.014403 2.835911 3.530178 3.569979 2.906737 1.364092 2.483449 2.541265 3.750164 0.000000 7.253639 7.379424 6.970791 2.841712 3.594118 5.467448 3.930534 1.471377 2.870213 4.293669 5.181691 2.477524 0.000000 7.295229 7.060700 7.409094 3.639991 5.199142 3.882553 2.799800 1.471636 4.057095 3.004467 6.099101 2.467702 2.508894 0.000000 8.519906 8.382429 7.995041 4.342089 4.975763 5.930228 4.000818 2.503793 4.375993 4.752401 6.510171 3.629957 1.533716 3.032941 0.000000 8.140237 8.202327 8.502663 3.519825 5.441258 5.222734 4.316549 2.503410 4.340707 4.467493 6.781130 3.559398 2.996211 1.534181 3.553716 0.000000 4.302802 4.788354 4.333261 2.312112 2.318718 4.693403 4.254624 2.436968 1.460281 3.785151 2.432582 1.428234 2.980182 3.684317 4.357617 4.446435 0.000000 4.681853 4.088745 4.578737 4.105879 4.709696 2.303815 2.318821 2.451016 3.723014 1.465544 4.182679 1.420367 3.732995 3.030235 4.609092 4.342724 2.404181 0.000000 2.981115 3.685219 3.006406 3.439367 2.838034 4.966575 4.963652 3.755269 2.454744 4.277687 1.348926 2.518654 4.344212 4.926433 5.640006 5.767586 1.425129 2.834329 0.000000 2.377575 2.367727 2.373493 4.530932 4.251114 4.100823 4.593514 4.230173 3.716287 3.691803 2.414198 2.866859 5.134328 5.169345 6.278089 6.218074 2.423381 2.422855 1.425319 0.000000 3.469884 2.700883 3.409121 4.762146 4.975575 2.724126 3.426390 3.714189 4.173518 2.402991 3.662939 2.452217 4.876221 4.377539 5.841535 5.595328 2.754855 1.390602 2.429632 1.378060 0.000000 8.459063 7.999741 7.602717 5.335475 5.626993 5.551968 3.454665 3.077639 5.085591 4.388330 6.662453 3.850756 2.562838 3.683938 1.529885 4.641603 4.678028 4.470734 5.731293 6.134874 5.599672 0.000000 9.117554 9.032621 9.617082 4.895324 6.906346 5.554287 4.925224 3.841217 5.772237 5.072039 8.084372 4.787084 4.461517 2.521930 4.765371 1.531386 5.782101 5.263608 7.013409 7.273348 6.484152 5.726187 0.000000 1.367665 1.342171 1.361017 5.831094 5.278188 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2.633212 4.761278 2.042838 3.324418 4.468602 6.644381 8.154177 3.883706 5.150171 4.230137 6.358208 7.049674 7.160391 6.621112 6.169034 7.012533 5.417502 6.104473 6.654313 7.691783 8.833131 8.200278 8.692802 1.739586 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4791,-.218,-1.0722;4.2135,1.7603,-.204;4.4231,.0188,1.0831;-1.0287,-2.4695,-1.278;.3268,-3.4463,.0976;-.1184,3.5194,-.3791;-1.4734,2.5391,1.0016;-1.8288,-.1663,.1239;-.1511,-2.4306,-.4266;-.5406,2.5241,.2042;2.6216,-2.1209,.07;-.4776,-.0098,.0215;-2.4242,-1.2731,.8891;-2.749,.6773,-.6553;-3.489,-.8015,1.8872;-3.6436,-.1356,-1.6002;.4016,-1.1333,-.0472;.1592,1.2586,-.0337;1.8224,-1.0361,.0049;2.3731,.2755,-.0852;1.5414,1.3732,-.1349;-2.9384,.1159,2.9806;-4.4699,.7924,-2.4953;3.858,.4732,-.0686;-2.8414,-2.0225,.2108;-1.6249,-1.7581,1.4524;-2.1524,1.3571,-1.2635;-3.3502,1.2989,.0137;-4.3118,-.3109,1.3584;-3.9172,-1.7065,2.3323;-3.0151,-.7965,-2.2034;-4.3175,-.7777,-1.0261;1.9659,2.3664,-.1749;-2.1536,-.3902,3.5526;-2.5095,1.0243,2.556;-3.7261,.4038,3.6813;-5.1014,1.4596,-1.9005;-3.8262,1.4163,-3.1229;-5.1227,.2174,-3.1562;3.6124,-2.0448,-.0841;2.2087,-3.0327,.1983; 0.3428909 0.1655714 0.1383103 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= 630 RedAO= T EigKep= 1.37D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 4.66D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29730540032 -1325.29730540 1 1.320551520020e+03 -7.767443698331e+03 2.791584801088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.55% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 3.55D+02 8.78D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 1.61D+02 2.79D+00. 123 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 1.21D+00 9.63D-02. 123 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 5.81D-03 6.70D-03. 123 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.72D-05 2.96D-04. 108 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 3.04D-08 1.38D-05. 47 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 4.35D-11 5.09D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 5.86D-14 2.83D-08. 1 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 8.38D-17 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 774 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.966 -11.138 229.442 -0.537 -3.897 158.029 409.253 -23.945 384.403 -2.408 -18.059 249.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42056.300S 2023-02-23T22:35:01.000 -24.73985 -24.73415 -24.73224 -19.18265 -19.18160 -19.17012 -19.16954 -14.57745 -14.56688 -14.37346 -14.37070 -10.45671 -10.29550 -10.28623 -10.26306 -10.25432 -10.23713 -10.23258 -10.22524 -10.22392 -10.18640 -10.18397 -10.17368 -10.16398 -1.34161 -1.25931 -1.25720 -1.24843 -1.24817 -1.08378 -1.07336 -0.99810 -0.98448 -0.90710 -0.85635 -0.83813 -0.80818 -0.79654 -0.75055 -0.73789 -0.72658 -0.71788 -0.68611 -0.65843 -0.63651 -0.62899 -0.61876 -0.61405 -0.60466 -0.59984 -0.58614 -0.57432 -0.56969 -0.55900 -0.54960 -0.54776 -0.54312 -0.53188 -0.51740 -0.50733 -0.50151 -0.49847 -0.48956 -0.47753 -0.46677 -0.46280 -0.45873 -0.45374 -0.44235 -0.43965 -0.43786 -0.42969 -0.42070 -0.41362 -0.40368 -0.38740 -0.38101 -0.37045 -0.36871 -0.36085 -0.35628 -0.35154 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2.51443 2.52103 2.53108 2.54493 2.55131 2.56396 2.57057 2.57738 2.58987 2.59656 2.61173 2.62910 2.65045 2.65511 2.66423 2.67469 2.68556 2.69277 2.70175 2.71106 2.72247 2.73922 2.74262 2.74899 2.76568 2.77616 2.78336 2.79268 2.80535 2.81435 2.82092 2.82859 2.84191 2.84296 2.85743 2.86421 2.87533 2.88540 2.89083 2.90085 2.90967 2.91326 2.93413 2.93834 2.94980 2.96027 2.96716 2.98139 2.99723 3.01908 3.04562 3.06691 3.09210 3.09932 3.10992 3.14512 3.15109 3.15939 3.17330 3.19654 3.22274 3.25636 3.28187 3.29126 3.33568 3.34641 3.35997 3.37184 3.39117 3.40951 3.43355 3.45340 3.50166 3.52765 3.54371 3.55614 3.62151 3.63802 3.68860 3.69275 3.72111 3.72474 3.73354 3.74968 3.75268 3.76229 3.76507 3.77204 3.78590 3.79083 3.79505 3.80404 3.80857 3.82387 3.83153 3.84069 3.85845 3.86873 3.88488 3.90571 3.91327 3.93095 3.93346 3.95492 4.04082 4.08578 4.09316 4.12255 4.14499 4.14751 4.16173 4.19405 4.27764 4.30610 4.51892 4.54486 4.62094 4.71618 4.74797 4.76499 4.81060 4.85266 4.87661 4.93368 5.00621 5.06048 5.06874 5.07664 5.09623 5.11917 5.12430 5.15425 5.22724 5.24058 5.69481 5.72864 6.23979 6.25489 6.29885 6.34461 6.35193 6.36759 6.39555 6.42517 6.47878 6.68010 6.75560 23.47188 23.61178 23.84485 23.85144 23.86357 23.89944 23.92452 23.93865 23.96347 23.96640 23.97711 24.01267 24.11532 35.37911 35.40438 35.60589 35.66746 49.88050 49.89877 49.97683 49.98770 66.73333 66.75642 66.82395 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 F F F O O O O N N N N 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 -0.083259 -0.124299 -0.062238 0.047147 -0.013213 0.030075 0.054545 0.703257 -0.210246 -0.286446 -0.366410 0.282733 -0.248100 -0.603126 -0.451086 -0.046344 -0.323188 -0.185542 -0.117132 -0.501197 -0.726149 -0.446436 -0.643234 1.317247 0.184949 0.189536 0.182312 0.201422 0.149426 0.151934 0.175615 0.138431 0.182843 0.132677 0.174001 0.144066 0.140421 0.139461 0.148637 0.272543 0.294365 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O O N N N N C C C C C C C C C C C C C -0.083259 -0.124299 -0.062238 0.047147 -0.013213 0.030075 0.054545 0.703257 -0.210246 -0.286446 0.200498 0.282733 0.126385 -0.219391 -0.149726 0.267702 -0.323188 -0.185542 -0.117132 -0.501197 -0.543306 0.004308 -0.214716 1.317247 0.00000 -4.05776474e-01 -9.52369282e-01 1.17846673e-01 2.72965830e+02 -1.11381922e+01 2.29441548e+02 -5.37382763e-01 -3.89662217e+00 1.58029187e+02 -1.8287 -0.0009 -0.0009 0.0010 2.9364 3.9089 29.5833 40.9981 51.1917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5797 40.9980 51.1916 53.7031 67.8786 71.5636 91.3929 108.4734 112.7571 121.0720 125.6601 152.0948 164.7114 195.0934 206.7716 218.6941 230.3788 243.5818 251.1751 266.0721 277.7366 307.9401 317.9243 323.0320 338.7581 372.0395 388.8893 401.7442 409.5004 415.4562 433.4070 445.5574 491.0413 507.3472 542.9937 566.8794 575.0107 599.1986 658.8299 661.4765 696.0489 719.2402 745.6623 750.8349 768.6530 776.5483 790.2368 800.9318 809.4475 865.0017 876.2745 889.9291 903.3338 925.2218 941.2194 961.5763 971.3686 1038.6912 1051.3313 1070.9789 1075.1693 1093.1075 1115.1596 1117.7489 1140.7016 1147.2926 1149.4186 1188.0347 1223.4191 1282.1144 1294.5266 1295.7889 1306.8453 1314.2145 1337.4979 1338.7650 1345.6034 1357.3887 1364.0121 1384.9434 1396.4809 1412.6065 1419.6895 1427.0991 1438.3411 1480.7971 1484.0305 1493.6933 1497.3855 1500.7377 1503.8789 1507.1893 1512.6671 1517.1060 1519.1575 1542.0907 1572.5104 1596.2378 1641.5946 1664.3016 3020.4304 3023.6317 3025.6809 3034.3336 3043.0271 3046.9916 3057.9247 3065.9213 3084.1172 3087.0072 3093.5986 3094.2440 3109.9586 3126.7892 3224.1001 3566.2756 3708.1882 6.5264 10.8226 5.2850 2.8747 6.1645 9.1118 7.8954 1.9392 3.2609 5.1057 3.8045 7.7218 4.0810 5.3830 4.6417 1.6899 1.9380 7.3869 3.2749 1.7409 3.2722 8.4018 1.3066 4.2605 3.9564 5.4336 3.2401 6.3070 4.0463 5.3983 5.2738 5.3541 4.5698 3.0744 13.2949 3.3016 2.5670 2.0324 6.4625 6.0407 6.1761 8.5632 6.2701 7.6825 5.7417 1.1958 8.9504 2.5689 2.5563 2.8703 7.0046 2.2087 1.4613 1.8466 3.5285 1.4319 1.8958 2.9108 2.1107 3.5246 3.8906 2.4402 2.9438 2.8552 2.1277 4.9092 2.6622 2.4706 2.6939 1.3453 1.6413 5.4413 2.5079 1.2558 7.0821 1.6753 1.2439 2.4669 2.6807 1.4435 2.9634 1.2866 1.2340 1.2590 1.4266 3.5068 1.3063 2.1737 1.1231 1.0642 1.0914 1.1122 1.0810 1.0669 1.1027 8.3134 7.8435 8.4849 4.5476 1.4615 1.0361 1.0480 1.0578 1.0613 1.0604 1.0690 1.0958 1.0988 1.0997 1.1013 1.1010 1.1004 1.1030 1.0982 1.0910 1.0493 1.1019 0.0034 0.0107 0.0082 0.0049 0.0167 0.0275 0.0389 0.0134 0.0244 0.0441 0.0354 0.1052 0.0652 0.1207 0.1169 0.0476 0.0606 0.2582 0.1217 0.0726 0.1487 0.4694 0.0778 0.2619 0.2675 0.4431 0.2887 0.5998 0.3998 0.5490 0.5837 0.6262 0.6492 0.4663 2.3095 0.6251 0.5001 0.4299 1.6527 1.5573 1.7630 2.6100 2.0540 2.5518 1.9987 0.4249 3.2931 0.9709 0.9868 1.2654 3.1689 1.0306 0.7026 0.9313 1.8417 0.7800 1.0540 1.8503 1.3745 2.3819 2.6499 1.7179 2.1569 2.1017 1.6312 3.8072 2.0723 2.0545 2.3757 1.3029 1.6205 5.3830 2.5236 1.2779 7.4645 1.7691 1.3269 2.6780 2.9386 1.6313 3.4050 1.5127 1.4654 1.5107 1.7389 4.5306 1.6950 2.8574 1.4836 1.4121 1.4543 1.4885 1.4573 1.4468 1.4994 11.6479 11.4274 12.7378 7.2204 2.3851 5.5691 5.6450 5.7057 5.7570 5.7852 5.8473 6.0375 6.0852 6.1627 6.1832 6.2079 6.2075 6.2853 6.3262 6.6821 7.8629 8.9272 0.2749 0.4384 1.2955 0.2216 0.7313 3.7186 1.1386 0.9504 1.3164 0.2861 0.2607 2.5870 1.8920 1.7626 3.4526 1.0372 1.0447 3.7168 4.0147 1.8623 1.4981 5.1495 115.1059 1.7938 1.7449 1.5453 0.2983 1.6537 1.5893 9.0895 3.3925 8.2262 13.8700 5.2614 0.5846 10.8971 13.9584 7.2398 13.7464 22.1190 16.4302 10.0462 23.3299 5.7121 2.2334 4.0759 13.8235 19.8542 0.5316 9.4184 6.6299 17.2302 8.5204 12.8129 14.0471 22.2644 21.3987 0.6520 13.9179 153.2421 140.8119 14.1839 59.8445 87.2956 106.5683 100.8140 88.1990 7.1295 57.7272 15.5201 97.8398 322.2750 76.1477 17.6985 503.4589 4.8688 5.6738 53.9177 86.5812 26.4018 69.7509 5.7058 3.5271 12.3601 24.6082 75.3863 31.5880 48.3263 4.7376 3.1191 2.9643 2.8074 17.1624 10.9302 20.6007 104.3081 310.1794 374.1029 464.4343 351.5930 28.4421 23.1014 19.3768 6.2557 31.0154 18.5884 31.8709 1.3986 30.1592 18.8129 26.1210 31.5162 34.2903 4.6975 10.0461 138.6581 131.7226 0.09 -0.01 0.18 0.01 -0.00 0.13 -0.10 0.01 0.17 -0.04 0.04 -0.08 0.01 -0.01 -0.16 -0.02 -0.02 -0.18 0.02 0.04 -0.10 0.00 -0.01 -0.03 -0.01 0.01 -0.11 0.00 0.01 -0.13 -0.01 -0.01 -0.03 -0.00 0.00 -0.06 0.04 -0.00 0.01 -0.04 -0.01 0.02 0.13 0.02 0.09 -0.12 -0.02 0.10 -0.00 -0.00 -0.08 -0.00 -0.00 -0.08 -0.01 -0.01 -0.04 0.00 -0.01 -0.00 0.00 -0.01 -0.04 0.23 0.01 0.05 -0.18 -0.02 0.15 -0.00 -0.00 0.12 -0.01 0.01 0.04 0.08 -0.01 -0.04 -0.07 -0.03 -0.04 0.02 0.01 0.04 0.10 0.04 0.15 0.14 0.03 0.13 -0.17 -0.03 0.06 -0.08 0.00 0.16 0.01 -0.01 -0.03 0.27 -0.01 -0.01 0.21 -0.00 0.01 0.29 0.02 0.11 -0.13 -0.01 0.19 -0.22 -0.03 0.09 -0.24 -0.02 0.21 -0.01 -0.01 -0.04 -0.02 -0.01 -0.08 -0.08 0.27 -0.21 0.02 0.02 0.40 0.06 -0.37 -0.13 -0.04 0.02 0.02 -0.02 0.02 -0.00 0.04 0.02 -0.04 -0.06 0.05 -0.11 -0.00 0.01 0.03 -0.02 0.02 0.00 -0.01 0.03 -0.05 -0.01 0.00 -0.12 -0.00 0.02 0.01 0.02 0.04 0.08 -0.01 -0.05 -0.02 0.03 0.07 0.08 0.03 -0.13 0.00 -0.01 0.02 -0.00 -0.00 0.02 0.01 -0.01 0.01 -0.02 -0.00 0.01 0.06 0.00 0.02 0.06 0.04 0.12 0.03 0.03 -0.20 -0.08 -0.00 -0.01 0.03 0.02 0.01 0.12 0.04 0.07 0.09 -0.02 -0.06 -0.05 -0.04 -0.03 -0.06 0.02 0.04 0.06 0.05 0.09 0.12 0.05 -0.16 0.07 0.02 -0.10 0.03 0.01 0.01 0.08 0.05 0.16 0.04 0.02 0.11 -0.02 0.04 0.15 0.03 0.01 -0.17 -0.15 0.04 -0.24 -0.11 0.06 -0.26 -0.06 0.01 0.03 -0.01 0.01 -0.00 -0.10 -0.01 0.09 -0.07 0.00 0.02 0.10 0.05 -0.08 -0.05 0.07 -0.09 0.05 0.05 -0.02 0.12 -0.11 -0.07 -0.19 0.08 -0.00 0.04 0.01 -0.03 -0.06 0.05 -0.04 0.07 -0.01 -0.03 -0.06 0.04 0.01 0.08 0.01 -0.03 -0.02 -0.02 -0.03 -0.09 0.02 0.04 0.00 -0.04 -0.04 -0.10 -0.06 0.13 0.01 0.03 -0.02 0.03 0.01 -0.03 -0.03 0.02 -0.00 0.05 0.01 0.00 0.03 0.00 -0.01 -0.02 -0.06 -0.05 -0.08 -0.14 0.23 0.18 0.01 0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.04 -0.07 0.03 0.03 -0.00 0.08 0.05 0.05 -0.03 -0.03 -0.11 -0.05 -0.04 -0.12 -0.12 0.19 -0.11 -0.02 0.08 0.00 -0.01 -0.00 -0.04 -0.08 -0.06 -0.07 -0.05 -0.05 -0.06 -0.08 -0.05 -0.10 -0.09 0.16 0.30 -0.19 0.30 0.19 -0.19 0.30 0.17 0.04 0.02 0.14 0.05 0.01 0.12 -0.03 0.02 -0.02 -0.03 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.04 0.03 -0.00 -0.00 0.06 -0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.05 -0.00 -0.02 0.04 -0.03 -0.01 0.00 -0.01 0.01 0.04 -0.02 -0.01 -0.01 -0.05 0.01 -0.06 0.01 0.02 -0.05 0.06 0.05 0.04 -0.04 0.05 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.00 0.00 0.24 -0.12 0.09 0.10 0.08 -0.14 -0.02 0.01 -0.00 -0.15 0.07 -0.06 -0.06 -0.08 -0.12 0.04 -0.02 -0.07 0.04 0.06 -0.06 0.10 0.21 0.13 -0.04 0.07 -0.02 -0.08 -0.06 0.04 -0.13 0.16 -0.01 -0.03 0.00 0.00 0.21 -0.28 -0.00 0.34 -0.14 0.14 0.33 -0.07 0.16 0.17 0.20 -0.21 0.20 -0.06 -0.17 0.05 0.10 -0.11 -0.01 0.01 0.05 -0.00 0.01 0.05 -0.03 -0.02 -0.03 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.09 -0.03 -0.05 -0.05 0.04 0.14 0.21 0.10 0.27 -0.14 -0.03 -0.17 -0.00 -0.01 -0.11 0.02 0.01 0.03 0.03 0.03 0.03 -0.02 0.01 0.11 -0.00 0.02 -0.05 0.00 -0.00 -0.09 -0.02 -0.02 -0.11 0.05 0.01 -0.05 -0.08 -0.03 -0.04 0.00 0.02 -0.00 0.00 0.03 -0.02 -0.00 0.01 0.05 0.00 0.01 0.03 0.01 0.01 0.01 0.12 -0.04 -0.05 -0.25 -0.04 0.11 0.01 -0.01 -0.01 -0.02 -0.00 -0.07 0.01 -0.01 -0.10 -0.02 -0.05 -0.14 0.02 0.01 -0.10 0.05 0.06 -0.02 0.02 0.02 -0.06 -0.12 0.03 -0.14 0.02 -0.09 0.01 0.02 0.01 0.02 0.11 -0.08 -0.09 0.14 -0.04 -0.04 0.15 -0.02 -0.02 -0.24 -0.13 0.23 -0.37 0.05 0.08 -0.28 -0.05 0.15 -0.00 -0.00 0.18 -0.02 0.02 0.15 -0.16 -0.06 -0.09 0.01 -0.04 -0.08 0.15 -0.03 -0.09 0.01 0.18 -0.12 0.05 -0.02 -0.30 -0.03 -0.01 -0.11 -0.02 0.06 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prodiamine CONF3 gas 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 19 19 19 16 16 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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5.726187 0.000000 1.367665 1.342171 1.361017 5.831094 5.278188 5.018742 5.817008 5.725890 4.963191 4.860920 2.877005 4.363354 6.590410 6.636181 7.709050 7.680549 3.811590 3.781428 2.535146 1.498164 2.486183 7.457707 8.680131 0.000000 7.647999 8.015871 7.596097 2.387950 3.475288 6.202895 4.827532 2.116248 2.794746 5.095659 5.465709 3.110423 1.093561 2.836826 2.172678 2.735633 3.372605 4.453049 4.771490 5.706082 5.555140 3.500634 4.230689 7.154679 0.000000 6.782633 7.015002 6.314417 2.883831 2.914605 5.785842 4.323401 2.083288 2.480965 4.590295 4.480564 2.533872 1.091515 3.411300 2.139842 4.003214 2.597301 3.806861 3.807999 4.741689 4.727592 2.751837 5.493911 6.111879 1.758224 0.000000 6.818680 6.466107 7.108807 3.988227 5.574163 3.097601 2.643624 2.085765 4.364850 2.472701 6.055226 2.514886 3.409570 1.089906 4.046311 2.136569 3.768863 2.620298 4.809976 4.799833 3.862443 4.491213 2.684531 6.191506 3.750990 4.166353 0.000000 8.048410 7.580866 7.950204 4.610705 6.003646 3.940731 2.456882 2.115098 4.933224 3.071031 6.881842 3.156666 2.870308 1.093328 2.817973 2.179042 4.471559 3.509958 5.675220 5.814854 4.894400 3.220561 2.793778 7.255806 3.365928 3.793603 1.751873 0.000000 9.121198 8.911377 8.745458 4.731720 5.739097 5.939306 4.038130 2.776769 4.999091 4.857138 7.280666 4.071814 2.170020 2.733869 1.094204 3.038152 4.986820 4.938813 6.323539 6.864093 6.271102 2.167999 4.011653 8.330549 2.531540 3.053283 3.784110 2.307508 0.000000 9.181676 9.195643 8.607950 4.686132 5.102214 7.006612 5.076190 3.407426 4.724347 5.816185 6.931460 4.477692 2.121225 3.996608 1.095647 4.243460 4.964120 5.568397 6.229729 7.024236 6.735569 2.167830 5.464046 8.424347 2.399578 2.455879 5.042765 3.837950 1.746950 0.000000 7.601111 7.923891 8.172666 2.757065 4.846036 5.508733 4.875966 2.687200 3.745596 4.790254 6.220513 3.465269 3.184337 2.153929 4.117962 1.093527 4.054189 4.359782 5.323160 5.887979 5.454173 5.264320 2.174000 7.308172 2.713247 4.027675 2.503120 3.068953 3.821505 4.713243 0.000000 8.814494 8.938466 9.026697 3.707046 5.472985 6.042904 4.816824 2.808966 4.522187 5.165380 7.152396 4.053686 2.738252 2.171341 3.028903 1.093641 4.832668 5.017270 6.231289 6.838018 6.304579 4.330686 2.155709 8.325938 2.293104 3.788686 3.049806 2.515809 2.429793 3.507406 1.755757 0.000000 3.714872 2.328051 3.623787 5.794022 6.045532 2.390697 3.639092 4.572081 5.249432 2.539925 4.541559 3.414051 5.800995 5.031381 6.636615 6.305422 3.835557 2.123992 3.410296 2.132109 1.080915 6.250993 7.020070 2.678756 6.520922 5.705616 4.377764 5.425506 6.994970 7.581945 6.239373 7.077578 0.000000 8.087735 7.699189 7.036965 5.378110 5.237386 5.906420 3.943495 3.451354 4.899818 4.723006 6.158465 3.927238 2.819072 4.381896 2.174006 5.369951 4.476651 4.574906 5.367759 5.845358 5.510086 1.095051 6.583406 7.071024 3.782287 2.561605 5.123287 4.099877 3.078772 2.516357 5.834351 5.079152 6.201967 0.000000 7.971664 7.304677 7.158297 5.394386 5.837391 4.534094 2.405061 2.792178 5.137584 3.414229 6.511567 3.409145 2.839702 3.238944 2.177280 4.461573 4.461685 3.726098 5.433165 5.601469 4.875749 1.090633 5.423372 6.909286 3.859235 3.121266 3.850589 2.691799 2.542765 3.080418 5.120900 4.398668 5.411915 1.766536 0.000000 9.503049 8.942805 8.562038 6.334609 6.640282 6.261790 4.100635 4.071901 6.139241 5.170453 7.727171 4.911115 3.507639 4.453806 2.174434 5.309636 5.770870 5.443191 6.810006 7.169635 6.576522 1.092885 6.233401 8.460899 4.326054 3.749289 5.276044 3.793996 2.500013 2.511948 6.047895 4.889399 7.149971 1.766271 1.769610 0.000000 9.761488 9.472960 10.084369 5.693264 7.584580 5.602512 4.769689 4.177596 6.466183 5.134636 8.737737 5.218554 4.734647 2.774246 4.696700 2.181757 6.359337 5.585708 7.602592 7.782396 6.874025 5.505448 1.094449 9.197877 4.657308 5.803580 3.018757 2.599390 3.791923 5.416942 3.087831 2.526813 7.331286 6.469009 5.173819 5.844935 0.000000 8.709434 8.560113 9.364529 5.131268 7.159861 5.069414 4.879256 4.127479 5.964447 4.805418 8.017521 4.809783 5.029332 2.791990 5.489329 2.181807 5.816746 5.044963 6.906869 6.997141 6.143374 6.303331 1.094234 8.322593 4.889653 5.987935 2.502450 3.174601 4.827080 6.286403 2.529814 3.074330 6.568266 7.114996 5.842699 6.879842 1.766960 0.000000 9.834941 9.912644 10.446647 5.244829 7.328443 6.607432 5.999521 4.664336 6.259269 6.132602 8.709163 5.632581 5.085997 3.478498 5.398356 2.175629 6.481320 6.223554 7.732946 8.100635 7.407685 6.514750 1.092495 9.500074 4.643035 6.113554 3.701812 3.789364 4.617131 5.939517 2.525395 2.485085 7.984652 7.361562 6.333182 6.981179 1.766427 1.766167 0.000000 2.250484 3.854214 2.505591 4.810924 3.576602 6.705706 6.932271 5.760069 3.798705 6.181061 1.005610 4.569499 6.163089 6.942883 7.474095 7.654633 3.337899 4.779078 2.056553 2.630550 3.996789 7.548146 8.898708 2.530017 6.460596 5.465594 6.796860 7.724462 8.238976 7.915063 7.069194 8.085574 4.709389 7.015065 7.339466 8.603989 9.566159 8.749100 9.531881 0.000000 3.832956 5.211022 3.872724 3.602352 1.929398 6.977055 6.726679 4.952063 2.514325 6.199757 1.009188 4.047888 5.003752 6.250727 6.347798 6.773295 2.633212 4.761278 2.042838 3.324418 4.468602 6.644381 8.154177 3.883706 5.150171 4.230137 6.358208 7.049674 7.160391 6.621112 6.169034 7.012533 5.417502 6.104473 6.654313 7.691783 8.833131 8.200278 8.692802 1.739586 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4791,-.218,-1.0722;4.2135,1.7603,-.204;4.4231,.0188,1.0831;-1.0287,-2.4695,-1.278;.3268,-3.4463,.0976;-.1184,3.5194,-.3791;-1.4734,2.5391,1.0016;-1.8288,-.1663,.1239;-.1511,-2.4306,-.4266;-.5406,2.5241,.2042;2.6216,-2.1209,.07;-.4776,-.0098,.0215;-2.4242,-1.2731,.8891;-2.749,.6773,-.6553;-3.489,-.8015,1.8872;-3.6436,-.1356,-1.6002;.4016,-1.1333,-.0472;.1592,1.2586,-.0337;1.8224,-1.0361,.0049;2.3731,.2755,-.0852;1.5414,1.3732,-.1349;-2.9384,.1159,2.9806;-4.4699,.7924,-2.4953;3.858,.4732,-.0686;-2.8414,-2.0225,.2108;-1.6249,-1.7581,1.4524;-2.1524,1.3571,-1.2635;-3.3502,1.2989,.0137;-4.3118,-.3109,1.3584;-3.9172,-1.7065,2.3323;-3.0151,-.7965,-2.2034;-4.3175,-.7777,-1.0261;1.9659,2.3664,-.1749;-2.1536,-.3902,3.5526;-2.5095,1.0243,2.556;-3.7261,.4038,3.6813;-5.1014,1.4596,-1.9005;-3.8262,1.4163,-3.1229;-5.1227,.2174,-3.1562;3.6124,-2.0448,-.0841;2.2087,-3.0327,.1983; 0.3428909 0.1655714 0.1383103 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= 630 RedAO= T EigKep= 1.37D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 4.66D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29730540041 -1325.29730540032 0.000000000091 -1325.29730540042 -0.000000000102 -1325.29730540 3 1.320551520988e+03 -7.767443697392e+03 2.791584799180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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. PT680.900S 2023-02-23T22:36:26.000 -24.73985 -24.73415 -24.73224 -19.18265 -19.18160 -19.17012 -19.16954 -14.57745 -14.56688 -14.37346 -14.37070 -10.45671 -10.29550 -10.28623 -10.26306 -10.25432 -10.23713 -10.23258 -10.22524 -10.22392 -10.18640 -10.18397 -10.17368 -10.16398 -1.34161 -1.25931 -1.25720 -1.24843 -1.24817 -1.08378 -1.07336 -0.99810 -0.98448 -0.90710 -0.85635 -0.83813 -0.80818 -0.79654 -0.75055 -0.73789 -0.72658 -0.71788 -0.68611 -0.65843 -0.63651 -0.62899 -0.61876 -0.61405 -0.60466 -0.59984 -0.58614 -0.57432 -0.56969 -0.55900 -0.54960 -0.54776 -0.54312 -0.53188 -0.51740 -0.50733 -0.50151 -0.49847 -0.48956 -0.47753 -0.46677 -0.46280 -0.45873 -0.45374 -0.44235 -0.43965 -0.43786 -0.42969 -0.42070 -0.41362 -0.40368 -0.38740 -0.38101 -0.37045 -0.36871 -0.36085 -0.35628 -0.35154 -0.34364 -0.34306 -0.33783 -0.32922 -0.32888 -0.31390 -0.31039 -0.26782 -0.24479 -0.11591 -0.10378 -0.05533 -0.03772 -0.01048 -0.00358 0.00790 0.01238 0.01851 0.02280 0.02835 0.03412 0.03747 0.04097 0.04668 0.05026 0.05482 0.05737 0.06049 0.06930 0.07076 0.07482 0.07689 0.08008 0.08146 0.08278 0.09313 0.09433 0.09771 0.10240 0.10805 0.11071 0.11269 0.11463 0.11979 0.12147 0.12595 0.13060 0.13238 0.13827 0.13935 0.14515 0.14868 0.14905 0.15074 0.15555 0.15974 0.16248 0.16573 0.16692 0.17001 0.17226 0.17635 0.18077 0.18310 0.18370 0.18814 0.19062 0.19231 0.19609 0.19766 0.20135 0.20437 0.20611 0.20889 0.21279 0.21518 0.21822 0.22028 0.22298 0.22534 0.23036 0.23188 0.23500 0.23758 0.24034 0.24219 0.24669 0.24911 0.25303 0.25959 0.26117 0.26704 0.26747 0.27392 0.27681 0.27759 0.28439 0.28746 0.28960 0.29399 0.30058 0.30419 0.30630 0.30843 0.31345 0.31677 0.32244 0.32367 0.32708 0.33410 0.33658 0.33911 0.34163 0.34578 0.34836 0.35317 0.36009 0.36170 0.36424 0.36924 0.37082 0.37423 0.38508 0.38867 0.39294 0.39354 0.39719 0.40029 0.40574 0.41208 0.41333 0.41440 0.41628 0.43048 0.43069 0.43594 0.44247 0.44584 0.45006 0.45578 0.46168 0.46225 0.46828 0.47966 0.48394 0.49036 0.49570 0.50144 0.50653 0.51548 0.52609 0.52967 0.53361 0.54417 0.55179 0.56108 0.56370 0.56906 0.57232 0.58323 0.58662 0.60004 0.60506 0.61222 0.61453 0.62755 0.62909 0.64091 0.64435 0.65283 0.65513 0.66627 0.66924 0.67376 0.68053 0.68594 0.68984 0.69223 0.69847 0.70434 0.71241 0.71400 0.72016 0.72372 0.72645 0.72932 0.73281 0.74228 0.74664 0.75621 0.76040 0.76853 0.77368 0.78509 0.79321 0.79737 0.80873 0.83153 0.83829 0.84888 0.85908 0.86829 0.87526 0.88324 0.88603 0.90065 0.90529 0.90893 0.92197 0.92998 0.94597 0.95057 0.95443 0.96080 0.97365 0.97948 0.99227 0.99633 1.00170 1.00878 1.01846 1.04282 1.05245 1.05356 1.06473 1.07018 1.07885 1.08982 1.10449 1.12035 1.12606 1.14400 1.15353 1.15563 1.16561 1.18308 1.19089 1.20116 1.20539 1.20881 1.22209 1.22889 1.23481 1.24500 1.24968 1.26302 1.26876 1.28270 1.28813 1.30343 1.30755 1.32601 1.34611 1.35337 1.36482 1.37132 1.37951 1.39370 1.40374 1.41256 1.41860 1.42596 1.43155 1.44120 1.44306 1.44828 1.45105 1.46321 1.47963 1.48382 1.48596 1.49374 1.50035 1.51285 1.52032 1.52849 1.53590 1.53777 1.54761 1.55466 1.55974 1.56764 1.57704 1.57951 1.58550 1.59125 1.59437 1.60990 1.61155 1.62029 1.62472 1.63213 1.63789 1.64054 1.64910 1.66239 1.67711 1.67921 1.68425 1.69489 1.70129 1.71815 1.72539 1.73718 1.74128 1.74791 1.75136 1.75598 1.76620 1.77326 1.77667 1.78440 1.79462 1.79946 1.81408 1.82326 1.83018 1.83889 1.84824 1.86304 1.87209 1.87913 1.89365 1.89876 1.91670 1.92944 1.93697 1.95267 1.95579 1.97749 2.00601 2.01402 2.02635 2.02859 2.04980 2.06406 2.06734 2.08672 2.10112 2.11331 2.12036 2.13933 2.14765 2.15560 2.16419 2.18068 2.18596 2.19724 2.20597 2.21879 2.23175 2.24623 2.25346 2.28538 2.29688 2.30909 2.32238 2.32667 2.33608 2.34844 2.35112 2.35649 2.36919 2.37493 2.41131 2.42867 2.43928 2.44858 2.45749 2.46570 2.47713 2.49724 2.51122 2.51443 2.52103 2.53108 2.54493 2.55131 2.56396 2.57057 2.57738 2.58987 2.59656 2.61173 2.62910 2.65045 2.65511 2.66423 2.67469 2.68556 2.69277 2.70175 2.71106 2.72247 2.73922 2.74262 2.74899 2.76568 2.77616 2.78336 2.79268 2.80535 2.81435 2.82092 2.82859 2.84191 2.84296 2.85743 2.86421 2.87533 2.88540 2.89083 2.90085 2.90967 2.91326 2.93413 2.93834 2.94980 2.96027 2.96716 2.98139 2.99723 3.01908 3.04562 3.06691 3.09210 3.09932 3.10992 3.14512 3.15109 3.15939 3.17330 3.19654 3.22274 3.25636 3.28187 3.29126 3.33568 3.34641 3.35997 3.37184 3.39117 3.40951 3.43355 3.45340 3.50166 3.52765 3.54371 3.55614 3.62151 3.63802 3.68860 3.69275 3.72111 3.72474 3.73354 3.74968 3.75268 3.76229 3.76507 3.77204 3.78590 3.79083 3.79505 3.80404 3.80857 3.82387 3.83153 3.84069 3.85845 3.86873 3.88488 3.90571 3.91327 3.93095 3.93346 3.95492 4.04082 4.08578 4.09316 4.12255 4.14499 4.14751 4.16173 4.19405 4.27764 4.30610 4.51892 4.54486 4.62094 4.71618 4.74797 4.76499 4.81060 4.85266 4.87661 4.93368 5.00621 5.06048 5.06874 5.07664 5.09623 5.11917 5.12430 5.15425 5.22724 5.24058 5.69481 5.72864 6.23979 6.25489 6.29885 6.34461 6.35193 6.36759 6.39555 6.42517 6.47878 6.68010 6.75560 23.47188 23.61178 23.84485 23.85144 23.86357 23.89944 23.92452 23.93865 23.96347 23.96640 23.97711 24.01267 24.11532 35.37911 35.40438 35.60589 35.66746 49.88050 49.89877 49.97683 49.98770 66.73333 66.75642 66.82395 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 F F F O O O O N N N N 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 -0.083259 -0.124299 -0.062238 0.047147 -0.013213 0.030075 0.054545 0.703257 -0.210246 -0.286446 -0.366410 0.282732 -0.248100 -0.603126 -0.451086 -0.046344 -0.323188 -0.185542 -0.117132 -0.501197 -0.726149 -0.446436 -0.643234 1.317247 0.184949 0.189536 0.182312 0.201422 0.149426 0.151934 0.175615 0.138431 0.182843 0.132677 0.174001 0.144066 0.140421 0.139461 0.148637 0.272543 0.294365 -0.00000 -1.0314 -2.4207 0.2995 2.6482 -133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546 12.0736 -14.8064 2.7327 -3.7070 0.2603 -4.5546 6.9185 -22.2074 -3.6184 60.9360 -31.3351 -4.6488 11.4305 2.4894 7.6299 13.5335 -6233.6265 -2829.9941 -1347.3380 -71.3598 -0.4581 -3.8428 -4.0335 -4.5567 4.3323 -1385.3263 -1265.0436 -655.8600 -8.2056 -2.4852 18.8679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-23T00:00:00.000 0 Wavefunction prodiamine CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.2973054 RMSD=1.481e-09 Dipole=0.404821,-0.9583751,0.0564486 Quadrupole=8.9768531,-9.5701374,0.5932843,2.5371452,0.1052495,5.4159217 PG=C01 [X(C13H17F3N4O4)] 0 -4.3872341616 -0.0576055695 0.895621861 0 -4.0722612493 1.7535385236 -0.2699963742 0 -4.2359347967 -0.1744117741 -1.2649344358 0 1.0927151445 -2.2391512826 1.7065681541 0 -0.2073304292 -3.4281804549 0.4498150401 0 0.2583322328 3.5228165379 -0.1926946129 0 1.6663576298 2.3326346793 -1.3347890095 0 1.9669392608 -0.1936199391 -0.0143878125 0 0.2533646327 -2.3401962062 0.8224920236 0 0.699590217 2.4464037131 -0.5874166145 0 -2.4931496544 -2.1186705915 0.1606200099 0 0.6135151418 -0.0241234993 0.0017487087 0 2.588552577 -1.409345253 -0.5626206733 0 2.8573681018 0.7665446856 0.6571286033 0 3.6986469187 -1.1051041968 -1.5762348216 0 3.7050584769 0.1192345515 1.7599082653 0 -0.2745058698 -1.1225308461 0.2133411643 0 -0.0174946601 1.2356201245 -0.178011799 0 -1.6911314463 -1.0367978781 0.0836725262 0 -2.2373022754 0.2713231029 -0.0648275359 0 -1.4020564806 1.3634778225 -0.1576250815 0 3.2016976616 -0.3783656455 -2.8274110168 0 4.4970559557 1.18140801 2.5278079805 0 -3.7189288779 0.4619403885 -0.1785972153 0 2.9712954691 -2.0380417664 0.2461583621 0 1.8116822895 -1.980458027 -1.0741954566 0 2.2389356302 1.5354943615 1.1198944843 0 3.4908196614 1.2718217405 -0.0769014051 0 4.5005398913 -0.5340865604 -1.0985440691 0 4.1403785946 -2.0699086513 -1.8491227006 0 3.0469055858 -0.4355650772 2.4343219576 0 4.3994917967 -0.6069301448 1.3280542353 0 -1.8219650724 2.349513151 -0.2982988909 0 2.4396009678 -0.971642828 -3.3435195666 0 2.7601387633 0.5865012357 -2.5753451505 0 4.020925022 -0.2072755276 -3.530257018 0 5.1579277379 1.7437492048 1.8608458604 0 3.8304144711 1.8982995577 3.0166877515 0 5.116980847 0.7222750558 3.3013938492 0 -3.4892660005 -2.0197547916 0.2566372703 0 -2.0805070709 -3.0387771034 0.2005128102 Gaussian 16 23-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3872,-.0576,.8956;-4.0723,1.7535,-.27;-4.2359,-.1744,-1.2649;1.0927,-2.2392,1.7066;-.2073,-3.4282,.4498;.2583,3.5228,-.1927;1.6664,2.3326,-1.3348;1.9669,-.1936,-.0144;.2534,-2.3402,.8225;.6996,2.4464,-.5874;-2.4931,-2.1187,.1606;.6135,-.0241,.0017;2.5886,-1.4093,-.5626;2.8574,.7665,.6571;3.6986,-1.1051,-1.5762;3.7051,.1192,1.7599;-.2745,-1.1225,.2133;-.0175,1.2356,-.178;-1.6911,-1.0368,.0837;-2.2373,.2713,-.0648;-1.4021,1.3635,-.1576;3.2017,-.3784,-2.8274;4.4971,1.1814,2.5278;-3.7189,.4619,-.1786;2.9713,-2.038,.2462;1.8117,-1.9805,-1.0742;2.2389,1.5355,1.1199;3.4908,1.2718,-.0769;4.5005,-.5341,-1.0985;4.1404,-2.0699,-1.8491;3.0469,-.4356,2.4343;4.3995,-.6069,1.3281;-1.822,2.3495,-.2983;2.4396,-.9716,-3.3435;2.7601,.5865,-2.5753;4.0209,-.2073,-3.5303;5.1579,1.7437,1.8608;3.8304,1.8983,3.0167;5.117,.7223,3.3014;-3.4893,-2.0198,.2566;-2.0805,-3.0388,.2005; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 prodiamine CONF3 gas 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 19 19 19 16 16 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 654 A 630 A 630 1000 654 91 91 2330.0617878850 41 41 41 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 -0.0517160618 0.000000 2.176722 0.000000 2.168995 2.175703 0.000000 5.953706 6.820950 6.441078 0.000000 5.388053 6.504309 5.455000 2.164102 0.000000 5.965328 4.678714 5.917570 6.124024 6.996143 0.000000 6.879968 5.865227 6.413051 5.520883 6.315260 2.168743 0.000000 6.420447 6.350489 6.327708 2.812500 3.924960 4.094268 2.866317 0.000000 5.172110 6.055017 5.403867 1.223237 1.238886 5.950256 5.337205 2.871323 0.000000 5.860482 4.832327 5.629131 5.231763 6.033995 1.228486 1.227252 2.984001 5.009840 0.000000 2.894093 4.203930 2.974836 3.906776 2.650173 6.286641 6.273107 4.860951 2.833812 5.620770 0.000000 5.080120 5.019007 5.014403 2.835911 3.530178 3.569979 2.906737 1.364092 2.483449 2.541265 3.750164 0.000000 7.253639 7.379424 6.970791 2.841712 3.594118 5.467448 3.930534 1.471377 2.870213 4.293669 5.181691 2.477524 0.000000 7.295229 7.060700 7.409094 3.639991 5.199142 3.882553 2.799800 1.471636 4.057095 3.004467 6.099101 2.467702 2.508894 0.000000 8.519906 8.382429 7.995041 4.342089 4.975763 5.930228 4.000818 2.503793 4.375993 4.752401 6.510171 3.629957 1.533716 3.032941 0.000000 8.140237 8.202327 8.502663 3.519825 5.441258 5.222734 4.316549 2.503410 4.340707 4.467493 6.781130 3.559398 2.996211 1.534181 3.553716 0.000000 4.302802 4.788354 4.333261 2.312112 2.318718 4.693403 4.254624 2.436968 1.460281 3.785151 2.432582 1.428234 2.980182 3.684317 4.357617 4.446435 0.000000 4.681853 4.088745 4.578737 4.105879 4.709696 2.303815 2.318821 2.451016 3.723014 1.465544 4.182679 1.420367 3.732995 3.030235 4.609092 4.342724 2.404181 0.000000 2.981115 3.685219 3.006406 3.439367 2.838034 4.966575 4.963652 3.755269 2.454744 4.277687 1.348926 2.518654 4.344212 4.926433 5.640006 5.767586 1.425129 2.834329 0.000000 2.377575 2.367727 2.373493 4.530932 4.251114 4.100823 4.593514 4.230173 3.716287 3.691803 2.414198 2.866859 5.134328 5.169345 6.278089 6.218074 2.423381 2.422855 1.425319 0.000000 3.469884 2.700883 3.409121 4.762146 4.975575 2.724126 3.426390 3.714189 4.173518 2.402991 3.662939 2.452217 4.876221 4.377539 5.841535 5.595328 2.754855 1.390602 2.429632 1.378060 0.000000 8.459063 7.999741 7.602717 5.335475 5.626993 5.551968 3.454665 3.077639 5.085591 4.388330 6.662453 3.850756 2.562838 3.683938 1.529885 4.641603 4.678028 4.470734 5.731293 6.134874 5.599672 0.000000 9.117554 9.032621 9.617082 4.895324 6.906346 5.554287 4.925224 3.841217 5.772237 5.072039 8.084372 4.787084 4.461517 2.521930 4.765371 1.531386 5.782101 5.263608 7.013409 7.273348 6.484152 5.726187 0.000000 1.367665 1.342171 1.361017 5.831094 5.278188 5.018742 5.817008 5.725890 4.963191 4.860920 2.877005 4.363354 6.590410 6.636181 7.709050 7.680549 3.811590 3.781428 2.535146 1.498164 2.486183 7.457707 8.680131 0.000000 7.647999 8.015871 7.596097 2.387950 3.475288 6.202895 4.827532 2.116248 2.794746 5.095659 5.465709 3.110423 1.093561 2.836826 2.172678 2.735633 3.372605 4.453049 4.771490 5.706082 5.555140 3.500634 4.230689 7.154679 0.000000 6.782633 7.015002 6.314417 2.883831 2.914605 5.785842 4.323401 2.083288 2.480965 4.590295 4.480564 2.533872 1.091515 3.411300 2.139842 4.003214 2.597301 3.806861 3.807999 4.741689 4.727592 2.751837 5.493911 6.111879 1.758224 0.000000 6.818680 6.466107 7.108807 3.988227 5.574163 3.097601 2.643624 2.085765 4.364850 2.472701 6.055226 2.514886 3.409570 1.089906 4.046311 2.136569 3.768863 2.620298 4.809976 4.799833 3.862443 4.491213 2.684531 6.191506 3.750990 4.166353 0.000000 8.048410 7.580866 7.950204 4.610705 6.003646 3.940731 2.456882 2.115098 4.933224 3.071031 6.881842 3.156666 2.870308 1.093328 2.817973 2.179042 4.471559 3.509958 5.675220 5.814854 4.894400 3.220561 2.793778 7.255806 3.365928 3.793603 1.751873 0.000000 9.121198 8.911377 8.745458 4.731720 5.739097 5.939306 4.038130 2.776769 4.999091 4.857138 7.280666 4.071814 2.170020 2.733869 1.094204 3.038152 4.986820 4.938813 6.323539 6.864093 6.271102 2.167999 4.011653 8.330549 2.531540 3.053283 3.784110 2.307508 0.000000 9.181676 9.195643 8.607950 4.686132 5.102214 7.006612 5.076190 3.407426 4.724347 5.816185 6.931460 4.477692 2.121225 3.996608 1.095647 4.243460 4.964120 5.568397 6.229729 7.024236 6.735569 2.167830 5.464046 8.424347 2.399578 2.455879 5.042765 3.837950 1.746950 0.000000 7.601111 7.923891 8.172666 2.757065 4.846036 5.508733 4.875966 2.687200 3.745596 4.790254 6.220513 3.465269 3.184337 2.153929 4.117962 1.093527 4.054189 4.359782 5.323160 5.887979 5.454173 5.264320 2.174000 7.308172 2.713247 4.027675 2.503120 3.068953 3.821505 4.713243 0.000000 8.814494 8.938466 9.026697 3.707046 5.472985 6.042904 4.816824 2.808966 4.522187 5.165380 7.152396 4.053686 2.738252 2.171341 3.028903 1.093641 4.832668 5.017270 6.231289 6.838018 6.304579 4.330686 2.155709 8.325938 2.293104 3.788686 3.049806 2.515809 2.429793 3.507406 1.755757 0.000000 3.714872 2.328051 3.623787 5.794022 6.045532 2.390697 3.639092 4.572081 5.249432 2.539925 4.541559 3.414051 5.800995 5.031381 6.636615 6.305422 3.835557 2.123992 3.410296 2.132109 1.080915 6.250993 7.020070 2.678756 6.520922 5.705616 4.377764 5.425506 6.994970 7.581945 6.239373 7.077578 0.000000 8.087735 7.699189 7.036965 5.378110 5.237386 5.906420 3.943495 3.451354 4.899818 4.723006 6.158465 3.927238 2.819072 4.381896 2.174006 5.369951 4.476651 4.574906 5.367759 5.845358 5.510086 1.095051 6.583406 7.071024 3.782287 2.561605 5.123287 4.099877 3.078772 2.516357 5.834351 5.079152 6.201967 0.000000 7.971664 7.304677 7.158297 5.394386 5.837391 4.534094 2.405061 2.792178 5.137584 3.414229 6.511567 3.409145 2.839702 3.238944 2.177280 4.461573 4.461685 3.726098 5.433165 5.601469 4.875749 1.090633 5.423372 6.909286 3.859235 3.121266 3.850589 2.691799 2.542765 3.080418 5.120900 4.398668 5.411915 1.766536 0.000000 9.503049 8.942805 8.562038 6.334609 6.640282 6.261790 4.100635 4.071901 6.139241 5.170453 7.727171 4.911115 3.507639 4.453806 2.174434 5.309636 5.770870 5.443191 6.810006 7.169635 6.576522 1.092885 6.233401 8.460899 4.326054 3.749289 5.276044 3.793996 2.500013 2.511948 6.047895 4.889399 7.149971 1.766271 1.769610 0.000000 9.761488 9.472960 10.084369 5.693264 7.584580 5.602512 4.769689 4.177596 6.466183 5.134636 8.737737 5.218554 4.734647 2.774246 4.696700 2.181757 6.359337 5.585708 7.602592 7.782396 6.874025 5.505448 1.094449 9.197877 4.657308 5.803580 3.018757 2.599390 3.791923 5.416942 3.087831 2.526813 7.331286 6.469009 5.173819 5.844935 0.000000 8.709434 8.560113 9.364529 5.131268 7.159861 5.069414 4.879256 4.127479 5.964447 4.805418 8.017521 4.809783 5.029332 2.791990 5.489329 2.181807 5.816746 5.044963 6.906869 6.997141 6.143374 6.303331 1.094234 8.322593 4.889653 5.987935 2.502450 3.174601 4.827080 6.286403 2.529814 3.074330 6.568266 7.114996 5.842699 6.879842 1.766960 0.000000 9.834941 9.912644 10.446647 5.244829 7.328443 6.607432 5.999521 4.664336 6.259269 6.132602 8.709163 5.632581 5.085997 3.478498 5.398356 2.175629 6.481320 6.223554 7.732946 8.100635 7.407685 6.514750 1.092495 9.500074 4.643035 6.113554 3.701812 3.789364 4.617131 5.939517 2.525395 2.485085 7.984652 7.361562 6.333182 6.981179 1.766427 1.766167 0.000000 2.250484 3.854214 2.505591 4.810924 3.576602 6.705706 6.932271 5.760069 3.798705 6.181061 1.005610 4.569499 6.163089 6.942883 7.474095 7.654633 3.337899 4.779078 2.056553 2.630550 3.996789 7.548146 8.898708 2.530017 6.460596 5.465594 6.796860 7.724462 8.238976 7.915063 7.069194 8.085574 4.709389 7.015065 7.339466 8.603989 9.566159 8.749100 9.531881 0.000000 3.832956 5.211022 3.872724 3.602352 1.929398 6.977055 6.726679 4.952063 2.514325 6.199757 1.009188 4.047888 5.003752 6.250727 6.347798 6.773295 2.633212 4.761278 2.042838 3.324418 4.468602 6.644381 8.154177 3.883706 5.150171 4.230137 6.358208 7.049674 7.160391 6.621112 6.169034 7.012533 5.417502 6.104473 6.654313 7.691783 8.833131 8.200278 8.692802 1.739586 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4791,-.218,-1.0722;4.2135,1.7603,-.204;4.4231,.0188,1.0831;-1.0287,-2.4695,-1.278;.3268,-3.4463,.0976;-.1184,3.5194,-.3791;-1.4734,2.5391,1.0016;-1.8288,-.1663,.1239;-.1511,-2.4306,-.4266;-.5406,2.5241,.2042;2.6216,-2.1209,.07;-.4776,-.0098,.0215;-2.4242,-1.2731,.8891;-2.749,.6773,-.6553;-3.489,-.8015,1.8872;-3.6436,-.1356,-1.6002;.4016,-1.1333,-.0472;.1592,1.2586,-.0337;1.8224,-1.0361,.0049;2.3731,.2755,-.0852;1.5414,1.3732,-.1349;-2.9384,.1159,2.9806;-4.4699,.7924,-2.4953;3.858,.4732,-.0686;-2.8414,-2.0225,.2108;-1.6249,-1.7581,1.4524;-2.1524,1.3571,-1.2635;-3.3502,1.2989,.0137;-4.3118,-.3109,1.3584;-3.9172,-1.7065,2.3323;-3.0151,-.7965,-2.2034;-4.3175,-.7777,-1.0261;1.9659,2.3664,-.1749;-2.1536,-.3902,3.5526;-2.5095,1.0243,2.556;-3.7261,.4038,3.6813;-5.1014,1.4596,-1.9005;-3.8262,1.4163,-3.1229;-5.1227,.2174,-3.1562;3.6124,-2.0448,-.0841;2.2087,-3.0327,.1983; 0.3428909 0.1655714 0.1383103 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= 630 RedAO= T EigKep= 1.37D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 4.66D-07 NBFU= 626 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= 650 650 650 650 650 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29730540041 -1325.29730540026 0.000000000157 -1325.29730540038 -0.000000000124 -1325.29730540 3 1.320551520988e+03 -7.767443697392e+03 2.791584799180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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 2.7698 447.62 0.0317 0.000 91 92 0.69708 -1325.19551619 2 Singlet-A 3.1224 397.08 0.0317 0.000 91 93 0.68714 3 Singlet-A 3.3823 366.56 0.0637 0.000 89 92 0.10739 90 92 0.66857 4 Singlet-A 3.7095 334.23 0.0506 0.000 88 93 0.24394 89 93 -0.37584 90 93 0.50914 5 Singlet-A 3.8978 318.09 0.0012 0.000 83 92 0.18573 85 92 -0.11716 87 92 0.22177 88 92 0.39792 89 92 0.42262 90 92 -0.17287 6 Singlet-A 4.1906 295.87 0.0672 0.000 88 93 -0.28116 89 93 0.42107 90 93 0.41819 91 94 -0.18017 7 Singlet-A 4.4467 278.82 0.0168 0.000 84 92 0.10543 84 93 -0.14106 85 93 0.13641 86 93 0.34745 87 93 0.34788 88 93 -0.24001 89 93 -0.13405 91 94 0.26781 91 95 -0.13510 8 Singlet-A 4.4671 277.55 0.0084 0.000 83 92 -0.33495 84 92 0.50653 86 92 0.17185 87 92 0.17205 88 92 -0.11789 9 Singlet-A 4.5824 270.57 0.1661 0.000 86 93 -0.16115 87 93 -0.20938 89 93 0.11163 90 93 0.16372 91 94 0.53024 91 95 -0.21584 10 Singlet-A 4.7458 261.25 0.0088 0.000 87 92 -0.12421 88 92 -0.43094 89 92 0.50903 PT14759.800S 2023-02-23T23:07:24.000 -24.73985 -24.73415 -24.73224 -19.18265 -19.18160 -19.17012 -19.16954 -14.57745 -14.56688 -14.37346 -14.37070 -10.45671 -10.29550 -10.28623 -10.26306 -10.25432 -10.23713 -10.23258 -10.22524 -10.22392 -10.18640 -10.18397 -10.17368 -10.16398 -1.34161 -1.25931 -1.25720 -1.24843 -1.24817 -1.08378 -1.07336 -0.99810 -0.98448 -0.90710 -0.85635 -0.83813 -0.80818 -0.79654 -0.75055 -0.73789 -0.72658 -0.71788 -0.68611 -0.65843 -0.63651 -0.62899 -0.61876 -0.61405 -0.60466 -0.59984 -0.58614 -0.57432 -0.56969 -0.55900 -0.54960 -0.54776 -0.54312 -0.53188 -0.51740 -0.50733 -0.50151 -0.49847 -0.48956 -0.47753 -0.46677 -0.46280 -0.45873 -0.45374 -0.44235 -0.43965 -0.43786 -0.42969 -0.42070 -0.41362 -0.40368 -0.38740 -0.38101 -0.37045 -0.36871 -0.36085 -0.35628 -0.35154 -0.34364 -0.34306 -0.33783 -0.32922 -0.32888 -0.31390 -0.31039 -0.26782 -0.24479 -0.11591 -0.10378 -0.05533 -0.03772 -0.01048 -0.00358 0.00790 0.01238 0.01851 0.02280 0.02835 0.03412 0.03747 0.04097 0.04668 0.05026 0.05482 0.05737 0.06049 0.06930 0.07076 0.07482 0.07689 0.08008 0.08146 0.08278 0.09313 0.09433 0.09771 0.10240 0.10805 0.11071 0.11269 0.11463 0.11979 0.12147 0.12595 0.13060 0.13238 0.13827 0.13935 0.14515 0.14868 0.14905 0.15074 0.15555 0.15974 0.16248 0.16573 0.16692 0.17001 0.17226 0.17635 0.18077 0.18310 0.18370 0.18814 0.19062 0.19231 0.19609 0.19766 0.20135 0.20437 0.20611 0.20889 0.21279 0.21518 0.21822 0.22028 0.22298 0.22534 0.23036 0.23188 0.23500 0.23758 0.24034 0.24219 0.24669 0.24911 0.25303 0.25959 0.26117 0.26704 0.26747 0.27392 0.27681 0.27759 0.28439 0.28746 0.28960 0.29399 0.30058 0.30419 0.30630 0.30843 0.31345 0.31677 0.32244 0.32367 0.32708 0.33410 0.33658 0.33911 0.34163 0.34578 0.34836 0.35317 0.36009 0.36170 0.36424 0.36924 0.37082 0.37423 0.38508 0.38867 0.39294 0.39354 0.39719 0.40029 0.40574 0.41208 0.41333 0.41440 0.41628 0.43048 0.43069 0.43594 0.44247 0.44584 0.45006 0.45578 0.46168 0.46225 0.46828 0.47966 0.48394 0.49036 0.49570 0.50144 0.50653 0.51548 0.52609 0.52967 0.53361 0.54417 0.55179 0.56108 0.56370 0.56906 0.57232 0.58323 0.58662 0.60004 0.60506 0.61222 0.61453 0.62755 0.62909 0.64091 0.64435 0.65283 0.65513 0.66627 0.66924 0.67376 0.68053 0.68594 0.68984 0.69223 0.69847 0.70434 0.71241 0.71400 0.72016 0.72372 0.72645 0.72932 0.73281 0.74228 0.74664 0.75621 0.76040 0.76853 0.77368 0.78509 0.79321 0.79737 0.80873 0.83153 0.83829 0.84888 0.85908 0.86829 0.87526 0.88324 0.88603 0.90065 0.90529 0.90893 0.92197 0.92998 0.94597 0.95057 0.95443 0.96080 0.97365 0.97948 0.99227 0.99633 1.00170 1.00878 1.01846 1.04282 1.05245 1.05356 1.06473 1.07018 1.07885 1.08982 1.10449 1.12035 1.12606 1.14400 1.15353 1.15563 1.16561 1.18308 1.19089 1.20116 1.20539 1.20881 1.22209 1.22889 1.23481 1.24500 1.24968 1.26302 1.26876 1.28270 1.28813 1.30343 1.30755 1.32601 1.34611 1.35337 1.36482 1.37132 1.37951 1.39370 1.40374 1.41256 1.41860 1.42596 1.43155 1.44120 1.44306 1.44828 1.45105 1.46321 1.47963 1.48382 1.48596 1.49374 1.50035 1.51285 1.52032 1.52849 1.53590 1.53777 1.54761 1.55466 1.55974 1.56764 1.57704 1.57951 1.58550 1.59125 1.59437 1.60990 1.61155 1.62029 1.62472 1.63213 1.63789 1.64054 1.64910 1.66239 1.67711 1.67921 1.68425 1.69489 1.70129 1.71815 1.72539 1.73718 1.74128 1.74791 1.75136 1.75598 1.76620 1.77326 1.77667 1.78440 1.79462 1.79946 1.81408 1.82326 1.83018 1.83889 1.84824 1.86304 1.87209 1.87913 1.89365 1.89876 1.91670 1.92944 1.93697 1.95267 1.95579 1.97749 2.00601 2.01402 2.02635 2.02859 2.04980 2.06406 2.06734 2.08672 2.10112 2.11331 2.12036 2.13933 2.14765 2.15560 2.16419 2.18068 2.18596 2.19724 2.20597 2.21879 2.23175 2.24623 2.25346 2.28538 2.29688 2.30909 2.32238 2.32667 2.33608 2.34844 2.35112 2.35649 2.36919 2.37493 2.41131 2.42867 2.43928 2.44858 2.45749 2.46570 2.47713 2.49724 2.51122 2.51443 2.52103 2.53108 2.54493 2.55131 2.56396 2.57057 2.57738 2.58987 2.59656 2.61173 2.62910 2.65045 2.65511 2.66423 2.67469 2.68556 2.69277 2.70175 2.71106 2.72247 2.73922 2.74262 2.74899 2.76568 2.77616 2.78336 2.79268 2.80535 2.81435 2.82092 2.82859 2.84191 2.84296 2.85743 2.86421 2.87533 2.88540 2.89083 2.90085 2.90967 2.91326 2.93413 2.93834 2.94980 2.96027 2.96716 2.98139 2.99723 3.01908 3.04562 3.06691 3.09210 3.09932 3.10992 3.14512 3.15109 3.15939 3.17330 3.19654 3.22274 3.25636 3.28187 3.29126 3.33568 3.34641 3.35997 3.37184 3.39117 3.40951 3.43355 3.45340 3.50166 3.52765 3.54371 3.55614 3.62151 3.63802 3.68860 3.69275 3.72111 3.72474 3.73354 3.74968 3.75268 3.76229 3.76507 3.77204 3.78590 3.79083 3.79505 3.80404 3.80857 3.82387 3.83153 3.84069 3.85845 3.86873 3.88488 3.90571 3.91327 3.93095 3.93346 3.95492 4.04082 4.08578 4.09316 4.12255 4.14499 4.14751 4.16173 4.19405 4.27764 4.30610 4.51892 4.54486 4.62094 4.71618 4.74797 4.76499 4.81060 4.85266 4.87661 4.93368 5.00621 5.06048 5.06874 5.07664 5.09623 5.11917 5.12430 5.15425 5.22724 5.24058 5.69481 5.72864 6.23979 6.25489 6.29885 6.34461 6.35193 6.36759 6.39555 6.42517 6.47878 6.68010 6.75560 23.47188 23.61178 23.84485 23.85144 23.86357 23.89944 23.92452 23.93865 23.96347 23.96640 23.97711 24.01267 24.11532 35.37911 35.40438 35.60589 35.66746 49.88050 49.89877 49.97683 49.98770 66.73333 66.75642 66.82395 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 F F F O O O O N N N N 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 -0.083259 -0.124299 -0.062238 0.047147 -0.013213 0.030075 0.054545 0.703257 -0.210246 -0.286446 -0.366410 0.282732 -0.248100 -0.603126 -0.451086 -0.046344 -0.323188 -0.185542 -0.117132 -0.501196 -0.726149 -0.446436 -0.643234 1.317247 0.184949 0.189536 0.182312 0.201422 0.149426 0.151934 0.175615 0.138431 0.182843 0.132677 0.174001 0.144066 0.140421 0.139461 0.148637 0.272543 0.294365 -0.00000 -1.0314 -2.4207 0.2995 2.6482 -133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546 12.0736 -14.8064 2.7327 -3.7070 0.2603 -4.5546 6.9185 -22.2074 -3.6184 60.9360 -31.3351 -4.6488 11.4305 2.4894 7.6299 13.5335 -6233.6265 -2829.9941 -1347.3380 -71.3598 -0.4581 -3.8428 -4.0335 -4.5567 4.3323 -1385.3263 -1265.0436 -655.8600 -8.2056 -2.4852 18.8679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-23T00:00:00.000 0 Electronic spectrum prodiamine CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.2973054 RMSD=1.523e-09 PG=C01 [X(C13H17F3N4O4)] 0 -4.3872341616 -0.0576055695 0.895621861 0 -4.0722612493 1.7535385236 -0.2699963742 0 -4.2359347967 -0.1744117741 -1.2649344358 0 1.0927151445 -2.2391512826 1.7065681541 0 -0.2073304292 -3.4281804549 0.4498150401 0 0.2583322328 3.5228165379 -0.1926946129 0 1.6663576298 2.3326346793 -1.3347890095 0 1.9669392608 -0.1936199391 -0.0143878125 0 0.2533646327 -2.3401962062 0.8224920236 0 0.699590217 2.4464037131 -0.5874166145 0 -2.4931496544 -2.1186705915 0.1606200099 0 0.6135151418 -0.0241234993 0.0017487087 0 2.588552577 -1.409345253 -0.5626206733 0 2.8573681018 0.7665446856 0.6571286033 0 3.6986469187 -1.1051041968 -1.5762348216 0 3.7050584769 0.1192345515 1.7599082653 0 -0.2745058698 -1.1225308461 0.2133411643 0 -0.0174946601 1.2356201245 -0.178011799 0 -1.6911314463 -1.0367978781 0.0836725262 0 -2.2373022754 0.2713231029 -0.0648275359 0 -1.4020564806 1.3634778225 -0.1576250815 0 3.2016976616 -0.3783656455 -2.8274110168 0 4.4970559557 1.18140801 2.5278079805 0 -3.7189288779 0.4619403885 -0.1785972153 0 2.9712954691 -2.0380417664 0.2461583621 0 1.8116822895 -1.980458027 -1.0741954566 0 2.2389356302 1.5354943615 1.1198944843 0 3.4908196614 1.2718217405 -0.0769014051 0 4.5005398913 -0.5340865604 -1.0985440691 0 4.1403785946 -2.0699086513 -1.8491227006 0 3.0469055858 -0.4355650772 2.4343219576 0 4.3994917967 -0.6069301448 1.3280542353 0 -1.8219650724 2.349513151 -0.2982988909 0 2.4396009678 -0.971642828 -3.3435195666 0 2.7601387633 0.5865012357 -2.5753451505 0 4.020925022 -0.2072755276 -3.530257018 0 5.1579277379 1.7437492048 1.8608458604 0 3.8304144711 1.8982995577 3.0166877515 0 5.116980847 0.7222750558 3.3013938492 0 -3.4892660005 -2.0197547916 0.2566372703 0 -2.0805070709 -3.0387771034 0.2005128102 Gaussian 16 23-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3872,-.0576,.8956;-4.0723,1.7535,-.27;-4.2359,-.1744,-1.2649;1.0927,-2.2392,1.7066;-.2073,-3.4282,.4498;.2583,3.5228,-.1927;1.6664,2.3326,-1.3348;1.9669,-.1936,-.0144;.2534,-2.3402,.8225;.6996,2.4464,-.5874;-2.4931,-2.1187,.1606;.6135,-.0241,.0017;2.5886,-1.4093,-.5626;2.8574,.7665,.6571;3.6986,-1.1051,-1.5762;3.7051,.1192,1.7599;-.2745,-1.1225,.2133;-.0175,1.2356,-.178;-1.6911,-1.0368,.0837;-2.2373,.2713,-.0648;-1.4021,1.3635,-.1576;3.2017,-.3784,-2.8274;4.4971,1.1814,2.5278;-3.7189,.4619,-.1786;2.9713,-2.038,.2462;1.8117,-1.9805,-1.0742;2.2389,1.5355,1.1199;3.4908,1.2718,-.0769;4.5005,-.5341,-1.0985;4.1404,-2.0699,-1.8491;3.0469,-.4356,2.4343;4.3995,-.6069,1.3281;-1.822,2.3495,-.2983;2.4396,-.9716,-3.3435;2.7601,.5865,-2.5753;4.0209,-.2073,-3.5303;5.1579,1.7437,1.8608;3.8304,1.8983,3.0167;5.117,.7223,3.3014;-3.4893,-2.0198,.2566;-2.0805,-3.0388,.2005; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prodiamine CONF3 gas 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 19 19 19 16 16 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1233 A 1089 A 1089 1579 1233 91 91 2330.0617878850 41 41 41 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 -0.0517160618 0.000000 2.176722 0.000000 2.168995 2.175703 0.000000 5.953706 6.820950 6.441078 0.000000 5.388053 6.504309 5.455000 2.164102 0.000000 5.965328 4.678714 5.917570 6.124024 6.996143 0.000000 6.879968 5.865227 6.413051 5.520883 6.315260 2.168743 0.000000 6.420447 6.350489 6.327708 2.812500 3.924960 4.094268 2.866317 0.000000 5.172110 6.055017 5.403867 1.223237 1.238886 5.950256 5.337205 2.871323 0.000000 5.860482 4.832327 5.629131 5.231763 6.033995 1.228486 1.227252 2.984001 5.009840 0.000000 2.894093 4.203930 2.974836 3.906776 2.650173 6.286641 6.273107 4.860951 2.833812 5.620770 0.000000 5.080120 5.019007 5.014403 2.835911 3.530178 3.569979 2.906737 1.364092 2.483449 2.541265 3.750164 0.000000 7.253639 7.379424 6.970791 2.841712 3.594118 5.467448 3.930534 1.471377 2.870213 4.293669 5.181691 2.477524 0.000000 7.295229 7.060700 7.409094 3.639991 5.199142 3.882553 2.799800 1.471636 4.057095 3.004467 6.099101 2.467702 2.508894 0.000000 8.519906 8.382429 7.995041 4.342089 4.975763 5.930228 4.000818 2.503793 4.375993 4.752401 6.510171 3.629957 1.533716 3.032941 0.000000 8.140237 8.202327 8.502663 3.519825 5.441258 5.222734 4.316549 2.503410 4.340707 4.467493 6.781130 3.559398 2.996211 1.534181 3.553716 0.000000 4.302802 4.788354 4.333261 2.312112 2.318718 4.693403 4.254624 2.436968 1.460281 3.785151 2.432582 1.428234 2.980182 3.684317 4.357617 4.446435 0.000000 4.681853 4.088745 4.578737 4.105879 4.709696 2.303815 2.318821 2.451016 3.723014 1.465544 4.182679 1.420367 3.732995 3.030235 4.609092 4.342724 2.404181 0.000000 2.981115 3.685219 3.006406 3.439367 2.838034 4.966575 4.963652 3.755269 2.454744 4.277687 1.348926 2.518654 4.344212 4.926433 5.640006 5.767586 1.425129 2.834329 0.000000 2.377575 2.367727 2.373493 4.530932 4.251114 4.100823 4.593514 4.230173 3.716287 3.691803 2.414198 2.866859 5.134328 5.169345 6.278089 6.218074 2.423381 2.422855 1.425319 0.000000 3.469884 2.700883 3.409121 4.762146 4.975575 2.724126 3.426390 3.714189 4.173518 2.402991 3.662939 2.452217 4.876221 4.377539 5.841535 5.595328 2.754855 1.390602 2.429632 1.378060 0.000000 8.459063 7.999741 7.602717 5.335475 5.626993 5.551968 3.454665 3.077639 5.085591 4.388330 6.662453 3.850756 2.562838 3.683938 1.529885 4.641603 4.678028 4.470734 5.731293 6.134874 5.599672 0.000000 9.117554 9.032621 9.617082 4.895324 6.906346 5.554287 4.925224 3.841217 5.772237 5.072039 8.084372 4.787084 4.461517 2.521930 4.765371 1.531386 5.782101 5.263608 7.013409 7.273348 6.484152 5.726187 0.000000 1.367665 1.342171 1.361017 5.831094 5.278188 5.018742 5.817008 5.725890 4.963191 4.860920 2.877005 4.363354 6.590410 6.636181 7.709050 7.680549 3.811590 3.781428 2.535146 1.498164 2.486183 7.457707 8.680131 0.000000 7.647999 8.015871 7.596097 2.387950 3.475288 6.202895 4.827532 2.116248 2.794746 5.095659 5.465709 3.110423 1.093561 2.836826 2.172678 2.735633 3.372605 4.453049 4.771490 5.706082 5.555140 3.500634 4.230689 7.154679 0.000000 6.782633 7.015002 6.314417 2.883831 2.914605 5.785842 4.323401 2.083288 2.480965 4.590295 4.480564 2.533872 1.091515 3.411300 2.139842 4.003214 2.597301 3.806861 3.807999 4.741689 4.727592 2.751837 5.493911 6.111879 1.758224 0.000000 6.818680 6.466107 7.108807 3.988227 5.574163 3.097601 2.643624 2.085765 4.364850 2.472701 6.055226 2.514886 3.409570 1.089906 4.046311 2.136569 3.768863 2.620298 4.809976 4.799833 3.862443 4.491213 2.684531 6.191506 3.750990 4.166353 0.000000 8.048410 7.580866 7.950204 4.610705 6.003646 3.940731 2.456882 2.115098 4.933224 3.071031 6.881842 3.156666 2.870308 1.093328 2.817973 2.179042 4.471559 3.509958 5.675220 5.814854 4.894400 3.220561 2.793778 7.255806 3.365928 3.793603 1.751873 0.000000 9.121198 8.911377 8.745458 4.731720 5.739097 5.939306 4.038130 2.776769 4.999091 4.857138 7.280666 4.071814 2.170020 2.733869 1.094204 3.038152 4.986820 4.938813 6.323539 6.864093 6.271102 2.167999 4.011653 8.330549 2.531540 3.053283 3.784110 2.307508 0.000000 9.181676 9.195643 8.607950 4.686132 5.102214 7.006612 5.076190 3.407426 4.724347 5.816185 6.931460 4.477692 2.121225 3.996608 1.095647 4.243460 4.964120 5.568397 6.229729 7.024236 6.735569 2.167830 5.464046 8.424347 2.399578 2.455879 5.042765 3.837950 1.746950 0.000000 7.601111 7.923891 8.172666 2.757065 4.846036 5.508733 4.875966 2.687200 3.745596 4.790254 6.220513 3.465269 3.184337 2.153929 4.117962 1.093527 4.054189 4.359782 5.323160 5.887979 5.454173 5.264320 2.174000 7.308172 2.713247 4.027675 2.503120 3.068953 3.821505 4.713243 0.000000 8.814494 8.938466 9.026697 3.707046 5.472985 6.042904 4.816824 2.808966 4.522187 5.165380 7.152396 4.053686 2.738252 2.171341 3.028903 1.093641 4.832668 5.017270 6.231289 6.838018 6.304579 4.330686 2.155709 8.325938 2.293104 3.788686 3.049806 2.515809 2.429793 3.507406 1.755757 0.000000 3.714872 2.328051 3.623787 5.794022 6.045532 2.390697 3.639092 4.572081 5.249432 2.539925 4.541559 3.414051 5.800995 5.031381 6.636615 6.305422 3.835557 2.123992 3.410296 2.132109 1.080915 6.250993 7.020070 2.678756 6.520922 5.705616 4.377764 5.425506 6.994970 7.581945 6.239373 7.077578 0.000000 8.087735 7.699189 7.036965 5.378110 5.237386 5.906420 3.943495 3.451354 4.899818 4.723006 6.158465 3.927238 2.819072 4.381896 2.174006 5.369951 4.476651 4.574906 5.367759 5.845358 5.510086 1.095051 6.583406 7.071024 3.782287 2.561605 5.123287 4.099877 3.078772 2.516357 5.834351 5.079152 6.201967 0.000000 7.971664 7.304677 7.158297 5.394386 5.837391 4.534094 2.405061 2.792178 5.137584 3.414229 6.511567 3.409145 2.839702 3.238944 2.177280 4.461573 4.461685 3.726098 5.433165 5.601469 4.875749 1.090633 5.423372 6.909286 3.859235 3.121266 3.850589 2.691799 2.542765 3.080418 5.120900 4.398668 5.411915 1.766536 0.000000 9.503049 8.942805 8.562038 6.334609 6.640282 6.261790 4.100635 4.071901 6.139241 5.170453 7.727171 4.911115 3.507639 4.453806 2.174434 5.309636 5.770870 5.443191 6.810006 7.169635 6.576522 1.092885 6.233401 8.460899 4.326054 3.749289 5.276044 3.793996 2.500013 2.511948 6.047895 4.889399 7.149971 1.766271 1.769610 0.000000 9.761488 9.472960 10.084369 5.693264 7.584580 5.602512 4.769689 4.177596 6.466183 5.134636 8.737737 5.218554 4.734647 2.774246 4.696700 2.181757 6.359337 5.585708 7.602592 7.782396 6.874025 5.505448 1.094449 9.197877 4.657308 5.803580 3.018757 2.599390 3.791923 5.416942 3.087831 2.526813 7.331286 6.469009 5.173819 5.844935 0.000000 8.709434 8.560113 9.364529 5.131268 7.159861 5.069414 4.879256 4.127479 5.964447 4.805418 8.017521 4.809783 5.029332 2.791990 5.489329 2.181807 5.816746 5.044963 6.906869 6.997141 6.143374 6.303331 1.094234 8.322593 4.889653 5.987935 2.502450 3.174601 4.827080 6.286403 2.529814 3.074330 6.568266 7.114996 5.842699 6.879842 1.766960 0.000000 9.834941 9.912644 10.446647 5.244829 7.328443 6.607432 5.999521 4.664336 6.259269 6.132602 8.709163 5.632581 5.085997 3.478498 5.398356 2.175629 6.481320 6.223554 7.732946 8.100635 7.407685 6.514750 1.092495 9.500074 4.643035 6.113554 3.701812 3.789364 4.617131 5.939517 2.525395 2.485085 7.984652 7.361562 6.333182 6.981179 1.766427 1.766167 0.000000 2.250484 3.854214 2.505591 4.810924 3.576602 6.705706 6.932271 5.760069 3.798705 6.181061 1.005610 4.569499 6.163089 6.942883 7.474095 7.654633 3.337899 4.779078 2.056553 2.630550 3.996789 7.548146 8.898708 2.530017 6.460596 5.465594 6.796860 7.724462 8.238976 7.915063 7.069194 8.085574 4.709389 7.015065 7.339466 8.603989 9.566159 8.749100 9.531881 0.000000 3.832956 5.211022 3.872724 3.602352 1.929398 6.977055 6.726679 4.952063 2.514325 6.199757 1.009188 4.047888 5.003752 6.250727 6.347798 6.773295 2.633212 4.761278 2.042838 3.324418 4.468602 6.644381 8.154177 3.883706 5.150171 4.230137 6.358208 7.049674 7.160391 6.621112 6.169034 7.012533 5.417502 6.104473 6.654313 7.691783 8.833131 8.200278 8.692802 1.739586 0.000000 C13H17F3N4O4 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 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4791,-.218,-1.0722;4.2135,1.7603,-.204;4.4231,.0188,1.0831;-1.0287,-2.4695,-1.278;.3268,-3.4463,.0976;-.1184,3.5194,-.3791;-1.4734,2.5391,1.0016;-1.8288,-.1663,.1239;-.1511,-2.4306,-.4266;-.5406,2.5241,.2042;2.6216,-2.1209,.07;-.4776,-.0098,.0215;-2.4242,-1.2731,.8891;-2.749,.6773,-.6553;-3.489,-.8015,1.8872;-3.6436,-.1356,-1.6002;.4016,-1.1333,-.0472;.1592,1.2586,-.0337;1.8224,-1.0361,.0049;2.3731,.2755,-.0852;1.5414,1.3732,-.1349;-2.9384,.1159,2.9806;-4.4699,.7924,-2.4953;3.858,.4732,-.0686;-2.8414,-2.0225,.2108;-1.6249,-1.7581,1.4524;-2.1524,1.3571,-1.2635;-3.3502,1.2989,.0137;-4.3118,-.3109,1.3584;-3.9172,-1.7065,2.3323;-3.0151,-.7965,-2.2034;-4.3175,-.7777,-1.0261;1.9659,2.3664,-.1749;-2.1536,-.3902,3.5526;-2.5095,1.0243,2.556;-3.7261,.4038,3.6813;-5.1014,1.4596,-1.9005;-3.8262,1.4163,-3.1229;-5.1227,.2174,-3.1562;3.6124,-2.0448,-.0841;2.2087,-3.0327,.1983; 0.3428909 0.1655714 0.1383103 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= 1089 RedAO= T EigKep= 1.56D-06 NBF= 1089 NBsUse= 1083 1.00D-06 EigRej= 9.16D-07 NBFU= 1083 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= 1213 1213 1213 1213 1213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.30196075602 -1325.34348268969 -0.041521933669 -1325.38456283587 -0.041080146183 -1325.38575254990 -0.001189714023 -1325.38587214483 -0.000119594933 -1325.38587902154 -0.000006876705 -1325.38588088597 -0.000001864431 -1325.38588130744 -0.000000421478 -1325.38588136605 -0.000000058609 -1325.38588136981 -0.000000003752 -1325.38588136978 0.000000000027 -1325.38588137010 -0.000000000320 -1325.38588137002 0.000000000076 -1325.38588137000 0.000000000021 -1325.38588137 14 1.320086676504e+03 -7.767715302431e+03 2.792232672734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321559190 LenY= 11320037668 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. PT19650.300S 2023-02-23T23:48:23.000 -24.73702 -24.73153 -24.72964 -19.18052 -19.17961 -19.16789 -19.16740 -14.57415 -14.56344 -14.36976 -14.36791 -10.45076 -10.29121 -10.28200 -10.25913 -10.25022 -10.23300 -10.22818 -10.22240 -10.22109 -10.18435 -10.18214 -10.17194 -10.16252 -1.33484 -1.25264 -1.25174 -1.24309 -1.24160 -1.07781 -1.06727 -0.99366 -0.97998 -0.90252 -0.85167 -0.83358 -0.80630 -0.79404 -0.74630 -0.73444 -0.72297 -0.71523 -0.68262 -0.65484 -0.63313 -0.62649 -0.61466 -0.61074 -0.60171 -0.59694 -0.58257 -0.57090 -0.56593 -0.55524 -0.54687 -0.54443 -0.54005 -0.52939 -0.51494 -0.50419 -0.49835 -0.49586 -0.48657 -0.47575 -0.46445 -0.46061 -0.45612 -0.45132 -0.43983 -0.43790 -0.43588 -0.42780 -0.41738 -0.41191 -0.40191 -0.38605 -0.37909 -0.36900 -0.36762 -0.35965 -0.35520 -0.35065 -0.34161 -0.34073 -0.33622 -0.32758 -0.32678 -0.31198 -0.30876 -0.26548 -0.24257 -0.11287 -0.10066 -0.05254 -0.03485 -0.01096 -0.00407 0.00737 0.01166 0.01792 0.02223 0.02791 0.03335 0.03673 0.04020 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0.45581 0.45665 0.45879 0.46187 0.46378 0.47308 0.47491 0.47912 0.48192 0.48507 0.49178 0.49459 0.49993 0.50364 0.50434 0.51251 0.51545 0.52340 0.52990 0.53288 0.54161 0.54607 0.55275 0.55845 0.55894 0.56583 0.56951 0.57082 0.58005 0.58084 0.58382 0.58677 0.59122 0.59799 0.59814 0.60362 0.60919 0.61393 0.61775 0.62407 0.62709 0.62972 0.63243 0.63534 0.64048 0.64486 0.64750 0.65488 0.65871 0.66071 0.66545 0.67187 0.67624 0.67709 0.68395 0.68669 0.69002 0.69578 0.69981 0.70134 0.70681 0.71227 0.71775 0.72119 0.72280 0.72776 0.73051 0.74180 0.74557 0.74799 0.75290 0.75360 0.75938 0.76579 0.77047 0.77488 0.78219 0.78512 0.79606 0.79741 0.80075 0.80489 0.81295 0.81691 0.81938 0.83616 0.83812 0.84381 0.84879 0.85410 0.86035 0.87000 0.88457 0.88554 0.89205 0.89710 0.90414 0.91261 0.91595 0.92003 0.92837 0.92901 0.94008 0.94445 0.95494 0.95952 0.96633 0.96933 0.97457 0.97546 0.99266 1.00009 1.00847 1.01635 1.02576 1.02859 1.03176 1.03637 1.04354 1.04518 1.05498 1.05883 1.06855 1.07004 1.07227 1.07965 1.08301 1.08844 1.09233 1.09804 1.10326 1.10980 1.11399 1.11643 1.11928 1.12567 1.12827 1.13673 1.14173 1.14238 1.14536 1.15270 1.15929 1.16141 1.16966 1.17637 1.18148 1.18841 1.19132 1.19260 1.19449 1.20516 1.20668 1.20715 1.21337 1.21611 1.21923 1.22377 1.23431 1.23821 1.24165 1.24910 1.25292 1.25360 1.25800 1.26198 1.26580 1.27252 1.27418 1.27762 1.28254 1.28773 1.29117 1.29396 1.30232 1.30706 1.31299 1.31587 1.31886 1.32107 1.33138 1.33349 1.33573 1.33910 1.34738 1.35130 1.35299 1.35601 1.35857 1.36551 1.36858 1.37593 1.38308 1.38613 1.39028 1.39237 1.39569 1.39901 1.40810 1.41178 1.41678 1.41961 1.42590 1.43101 1.43421 1.43857 1.44088 1.44189 1.45084 1.45597 1.45705 1.46563 1.47175 1.47375 1.47789 1.48171 1.48522 1.49663 1.50820 1.51212 1.51421 1.51860 1.52419 1.53370 1.53739 1.53875 1.54170 1.54668 1.55185 1.55824 1.56422 1.57866 1.57965 1.58577 1.58629 1.60071 1.60622 1.61275 1.61891 1.62406 1.62793 1.64433 1.65033 1.65458 1.65671 1.65745 1.66569 1.67542 1.68364 1.69201 1.69822 1.70730 1.71512 1.71590 1.72490 1.73223 1.73769 1.74134 1.75342 1.75810 1.76345 1.77390 1.77724 1.78413 1.79365 1.80784 1.81524 1.83144 1.83789 1.84236 1.84491 1.85412 1.86526 1.86604 1.88387 1.89889 1.90356 1.90585 1.92026 1.92451 1.93229 1.94133 1.94590 1.95454 1.95716 1.95904 1.97298 1.98734 1.99937 2.01138 2.01576 2.02043 2.03372 2.03727 2.05172 2.06006 2.06102 2.06996 2.07576 2.09167 2.10413 2.10994 2.11313 2.12733 2.14501 2.15698 2.17473 2.17664 2.17965 2.18677 2.19885 2.21701 2.22253 2.23189 2.25378 2.25861 2.26223 2.27244 2.28124 2.29067 2.29627 2.30795 2.32069 2.32681 2.34171 2.35108 2.36216 2.36677 2.37567 2.38865 2.40184 2.41011 2.42237 2.44102 2.45211 2.46993 2.47615 2.49185 2.50383 2.50980 2.51766 2.54950 2.55572 2.55999 2.58100 2.59535 2.59744 2.61926 2.64284 2.65612 2.66303 2.67548 2.68409 2.69063 2.69790 2.69920 2.72149 2.72627 2.73813 2.74486 2.75521 2.76867 2.77848 2.80967 2.82140 2.83703 2.84055 2.85534 2.85962 2.86453 2.86656 2.88013 2.88728 2.89581 2.90368 2.90780 2.91105 2.91919 2.93191 2.93426 2.94499 2.96628 2.96679 2.98186 2.99180 2.99906 3.00054 3.00631 3.02847 3.03724 3.04126 3.05026 3.05237 3.06790 3.08024 3.09522 3.09628 3.11177 3.11650 3.12373 3.13270 3.14082 3.14728 3.15684 3.16705 3.17529 3.18135 3.18918 3.19691 3.20168 3.21607 3.22177 3.22928 3.24013 3.24159 3.25094 3.25508 3.25675 3.26611 3.27053 3.27692 3.28258 3.28934 3.30137 3.31512 3.31746 3.32450 3.32831 3.33653 3.34296 3.35289 3.36118 3.36852 3.37110 3.38347 3.39026 3.39472 3.40634 3.40985 3.42766 3.43053 3.44251 3.44633 3.45357 3.45985 3.46053 3.46884 3.48832 3.50309 3.50534 3.51779 3.52421 3.53298 3.54666 3.54684 3.56124 3.57051 3.57593 3.58617 3.59114 3.60518 3.60628 3.61273 3.62447 3.62890 3.64178 3.65332 3.65487 3.66167 3.66789 3.67385 3.68129 3.68711 3.70649 3.71712 3.72351 3.73849 3.75819 3.76208 3.77147 3.77939 3.79442 3.80181 3.81138 3.83042 3.83900 3.85881 3.86679 3.87326 3.88993 3.90240 3.91386 3.91650 3.93117 3.94498 3.95178 3.96349 3.97255 3.98001 3.99265 4.00030 4.01498 4.02807 4.04023 4.04956 4.06071 4.06595 4.08864 4.09784 4.10823 4.11768 4.12750 4.12952 4.14460 4.16880 4.18298 4.19704 4.20002 4.22685 4.23112 4.23464 4.24075 4.25240 4.25412 4.26845 4.27834 4.28630 4.29558 4.30810 4.31381 4.32264 4.32759 4.33436 4.34083 4.35073 4.36204 4.37457 4.38361 4.38979 4.40046 4.41109 4.42046 4.43081 4.43322 4.44689 4.46062 4.46545 4.48164 4.49317 4.50766 4.51573 4.52854 4.53751 4.54151 4.55805 4.56290 4.58453 4.58714 4.59454 4.59876 4.60850 4.61433 4.62691 4.63159 4.64076 4.65065 4.65765 4.67522 4.67825 4.69273 4.69842 4.70161 4.70989 4.71544 4.71924 4.72711 4.72832 4.73351 4.74827 4.76065 4.76331 4.77925 4.78647 4.79393 4.79688 4.81160 4.81854 4.82934 4.83659 4.84047 4.85248 4.87085 4.88264 4.88776 4.91420 4.92513 4.94019 4.94565 4.96275 4.96641 4.98461 5.00750 5.01145 5.02923 5.04868 5.05712 5.06815 5.07011 5.08977 5.11068 5.11411 5.11636 5.13194 5.14623 5.15078 5.15622 5.17247 5.19300 5.20122 5.23061 5.24523 5.27080 5.31692 5.33634 5.35301 5.38411 5.41291 5.44331 5.47078 5.47254 5.49315 5.50467 5.51972 5.53221 5.54689 5.55183 5.56838 5.58188 5.59865 5.62481 5.63412 5.64095 5.64574 5.66788 5.71026 5.72228 5.74428 5.76020 5.77871 5.79132 5.79848 5.81555 5.82584 5.83340 5.84265 5.86145 5.86382 5.88434 5.93758 5.94471 5.97456 6.03039 6.21128 6.24661 6.25466 6.31309 6.36061 6.36559 6.38317 6.39332 6.41915 6.45758 6.46375 6.48227 6.50643 6.51426 6.53688 6.54820 6.55819 6.57654 6.58313 6.59406 6.59673 6.61256 6.61513 6.64747 6.70478 6.71885 6.73092 6.74161 6.77994 6.82856 6.83408 6.86362 6.88950 6.92709 7.03510 7.04492 7.08382 7.10553 7.13446 7.14706 7.16659 7.17417 7.18990 7.19054 7.21525 7.22652 7.26651 7.29056 7.29442 7.30314 7.32419 7.33614 7.34926 7.35193 7.36552 7.38084 7.40329 7.42358 7.44427 7.47866 7.48237 7.50352 7.53379 7.55537 7.56090 7.56681 7.58022 7.62255 7.63007 7.65008 7.67309 7.70111 7.70657 7.71646 7.72497 7.75346 7.77755 7.81207 7.84146 7.84955 7.86966 7.90957 7.91918 7.93091 7.97766 7.99049 8.00258 8.05497 8.05891 8.07369 8.08299 8.09819 8.12346 8.14987 8.15491 8.21105 8.24130 8.30145 8.32473 8.34534 8.35753 8.41599 8.41742 8.46835 8.48738 8.57598 8.60951 8.64565 8.99811 9.08877 9.11426 9.29692 10.25524 10.35624 10.36181 10.45370 10.46039 10.48728 10.62435 10.71819 10.73436 10.78029 10.81697 10.94546 11.05482 11.16191 11.18067 11.21532 11.24052 11.31523 11.35124 11.39063 14.32871 14.34258 14.35035 14.38031 14.38317 14.39472 14.39706 14.41733 14.58930 14.59979 14.61024 14.61408 14.67617 14.68489 14.85177 14.88850 15.00507 15.01439 15.44388 15.45609 19.27304 19.29604 19.31641 19.32949 19.33916 19.34984 19.35919 19.38490 19.40017 19.42891 19.44371 19.46031 19.62391 19.82708 19.84947 24.25380 24.28974 24.30852 24.44207 24.44475 24.45494 24.50715 24.53769 24.86363 24.98377 25.25285 25.30013 25.68950 36.10585 36.13609 36.14129 36.16609 50.34426 50.35346 50.51060 50.52712 66.99029 67.03062 67.04650 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 F F F O O O O N N N N 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 -0.482022 -0.537439 -0.472748 -0.368204 -0.425168 -0.395252 -0.327859 0.213470 -0.070447 -0.129976 -0.951511 0.250000 -0.143961 -0.523167 -0.270611 0.019247 0.406048 0.792339 0.235942 0.115204 -0.289064 -0.566176 -0.612134 1.562715 0.152578 0.194699 0.199018 0.170691 0.163542 0.129295 0.167722 0.155238 0.172029 0.155364 0.213203 0.138111 0.156306 0.155054 0.144262 0.227040 0.276623 -0.00000 -0.9410 -2.3993 0.2955 2.5941 -132.6912 -159.1730 -142.0387 -3.5445 0.1983 -4.4650 11.9431 -14.5387 2.5957 -3.5445 0.1983 -4.4650 12.9925 -21.8662 -3.6131 60.8736 -30.2290 -4.5926 12.8916 2.3736 7.3215 12.7895 -6200.5481 -2800.4059 -1344.6055 -67.5946 -2.5921 -1.6856 -5.1964 -5.2101 5.2930 -1380.0217 -1257.9567 -652.6154 -7.2315 -2.7199 18.6030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-23T00:00:00.000 0 Single Point prodiamine CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3858814 RMSD=1.324e-09 Dipole=0.369265,-0.9498679,0.055098 Quadrupole=8.8823972,-9.4008072,0.51841,2.41517,0.0785238,5.2990091 PG=C01 [X(C13H17F3N4O4)] 0 -4.3872341616 -0.0576055695 0.895621861 0 -4.0722612493 1.7535385236 -0.2699963742 0 -4.2359347967 -0.1744117741 -1.2649344358 0 1.0927151445 -2.2391512826 1.7065681541 0 -0.2073304292 -3.4281804549 0.4498150401 0 0.2583322328 3.5228165379 -0.1926946129 0 1.6663576298 2.3326346793 -1.3347890095 0 1.9669392608 -0.1936199391 -0.0143878125 0 0.2533646327 -2.3401962062 0.8224920236 0 0.699590217 2.4464037131 -0.5874166145 0 -2.4931496544 -2.1186705915 0.1606200099 0 0.6135151418 -0.0241234993 0.0017487087 0 2.588552577 -1.409345253 -0.5626206733 0 2.8573681018 0.7665446856 0.6571286033 0 3.6986469187 -1.1051041968 -1.5762348216 0 3.7050584769 0.1192345515 1.7599082653 0 -0.2745058698 -1.1225308461 0.2133411643 0 -0.0174946601 1.2356201245 -0.178011799 0 -1.6911314463 -1.0367978781 0.0836725262 0 -2.2373022754 0.2713231029 -0.0648275359 0 -1.4020564806 1.3634778225 -0.1576250815 0 3.2016976616 -0.3783656455 -2.8274110168 0 4.4970559557 1.18140801 2.5278079805 0 -3.7189288779 0.4619403885 -0.1785972153 0 2.9712954691 -2.0380417664 0.2461583621 0 1.8116822895 -1.980458027 -1.0741954566 0 2.2389356302 1.5354943615 1.1198944843 0 3.4908196614 1.2718217405 -0.0769014051 0 4.5005398913 -0.5340865604 -1.0985440691 0 4.1403785946 -2.0699086513 -1.8491227006 0 3.0469055858 -0.4355650772 2.4343219576 0 4.3994917967 -0.6069301448 1.3280542353 0 -1.8219650724 2.349513151 -0.2982988909 0 2.4396009678 -0.971642828 -3.3435195666 0 2.7601387633 0.5865012357 -2.5753451505 0 4.020925022 -0.2072755276 -3.530257018 0 5.1579277379 1.7437492048 1.8608458604 0 3.8304144711 1.8982995577 3.0166877515 0 5.116980847 0.7222750558 3.3013938492 0 -3.4892660005 -2.0197547916 0.2566372703 0 -2.0805070709 -3.0387771034 0.2005128102