Gaussian 16 GINC-GANDULLAS APULGAR Optimization prodiamine CONF12 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:-4.0715,-.2489,-1.3462;-4.2699,-.2135,.792;-4.0378,1.6271,-.2977;1.1313,-2.3115,1.5411;.2894,-3.2433,-.189;1.6916,2.5455,-1.0467;.2084,3.6032,.0772;2.0511,.0321,.1668;.4915,-2.2803,.5253;.7009,2.5886,-.3578;-2.2298,-2.1624,-.0302;.6905,.1237,.0795;2.8167,-.8553,-.6971;2.8054,.8781,1.0736;2.2784,-.9472,-2.1199;3.5139,.0821,2.1659;-.1222,-1.0182,.1422;.0097,1.3433,-.0722;-1.5218,-1.0168,-.0312;-2.1421,.2541,-.1018;-1.3723,1.3955,-.0999;3.1802,-1.8056,-2.9941;4.3282,.9933,3.073;-3.627,.3646,-.2366;3.8203,-.424,-.7479;2.9535,-1.857,-.2722;2.1276,1.5812,1.5612;3.533,1.4759,.5137;1.2723,-1.3714,-2.1331;2.1979,.0621,-2.5288;2.7717,-.4671,2.7469;4.1707,-.6682,1.7181;-1.8466,2.362,-.1924;3.2469,-2.8262,-2.6148;2.7974,-1.8595,-4.0125;4.1928,-1.4026,-3.0458;5.1006,1.5273,2.5172;3.6983,1.7404,3.5588;4.824,.4238,3.8583;-3.2279,-2.161,-.1127;-1.7683,-3.0332,-.2228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798465/Gau-16579.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798465/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/gas/CONF1 #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 CONF12 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 1.3436 1.3438 1.3291 1.2009 1.2159 1.2074 1.2088 1.3665 1.456 1.4516 1.4547 1.4526 1.3467 1.0015 1.0042 1.403 1.4049 1.5241 1.0935 1.0966 1.526 1.0916 1.0955 1.5213 1.0919 1.0919 1.5219 1.0908 1.0931 1.4104 1.3834 1.4159 1.3768 1.4951 1.0805 1.0909 1.0893 1.0911 1.0911 1.0913 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 121.7768 121.2125 116.91 124.3924 118.0394 117.5351 124.721 118.1621 117.061 121.5068 119.7319 116.3282 121.2884 123.1979 115.5133 113.8828 105.6518 113.1046 107.7325 110.5327 105.2965 112.604 109.3771 110.1154 107.7298 110.0052 106.8126 111.1677 111.1115 108.6554 108.6633 110.4912 106.6594 111.2672 109.1488 110.107 110.3685 109.4843 106.3453 118.2628 116.8695 124.6469 122.3371 116.0426 121.2687 121.3795 122.2283 116.2202 119.9439 120.393 119.613 121.8226 118.297 119.7391 111.3712 110.9085 111.6496 107.4789 107.773 107.4604 111.6052 111.4912 111.1108 107.4742 107.5076 107.4363 106.1111 107.0708 111.6737 107.2132 111.9834 112.4164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52.876 -127.337 -130.8848 48.9021 37.0388 155.0718 -90.2578 -139.3544 -21.3214 93.349 115.8073 -3.9354 -121.0223 -67.7778 172.4795 55.3926 52.5936 -122.2612 -129.4065 55.7387 33.7532 -139.5135 -148.835 37.8982 177.2627 2.2109 -21.0881 163.86 10.1274 -175.4529 -169.6751 4.7446 9.832 -177.2474 -170.3697 2.5509 175.7805 -63.0643 53.9815 58.9497 -179.8952 -62.8494 -55.6028 65.5524 -177.4019 178.2877 -59.6717 56.7108 -61.0202 61.0203 177.4029 55.0559 177.0964 -66.521 60.9681 -179.3777 -59.5618 -61.6118 58.0423 177.8583 -178.308 -58.6539 61.1621 -60.6407 59.56 179.3761 178.0285 -61.7708 58.0453 61.2983 -178.501 -58.6849 -9.1936 166.1412 176.3161 -8.3491 167.4041 -8.2612 -5.9404 178.3943 -179.9834 -2.566 4.725 -177.8576 2.0443 177.6486 -175.3933 0.2109 -59.1936 59.6525 -179.5677 118.2323 -122.9216 -2.1417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2345.7133924959 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= 1.30D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.03D-07 NBFU= 626 Berny optimization. local minimum Step number 19 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00348 0.00371 0.00448 0.00480 0.00549 0.00907 0.00962 0.01060 0.01134 0.01310 0.01534 0.01685 0.01848 0.01919 0.02090 0.02226 0.02231 0.02359 0.02563 0.03118 0.03728 0.03758 0.03934 0.04249 0.04906 0.04950 0.05382 0.05536 0.05547 0.05566 0.05578 0.05604 0.05687 0.08118 0.08249 0.09583 0.09770 0.10541 0.11404 0.11882 0.12037 0.12088 0.12174 0.12860 0.13204 0.15489 0.15937 0.15987 0.15998 0.16001 0.16002 0.16005 0.16074 0.16115 0.21626 0.21867 0.22335 0.22641 0.22995 0.24369 0.24703 0.24753 0.24885 0.24981 0.24984 0.24994 0.25092 0.25435 0.26101 0.28146 0.29567 0.29846 0.30123 0.30273 0.31214 0.31308 0.33153 0.34045 0.34186 0.34393 0.34471 0.34572 0.34628 0.34662 0.34679 0.34686 0.34705 0.34768 0.34862 0.34904 0.34921 0.35699 0.35976 0.36610 0.37363 0.38524 0.39342 0.40282 0.43626 0.46215 0.47023 0.47239 0.47912 0.49718 0.49893 0.50620 0.54488 0.55631 0.58233 0.60741 0.70814 0.79584 0.87410 0.96263 0.99164 1.02226 -7.35174006e-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 2.57402 2.58247 2.53594 2.31014 2.34023 2.31782 2.32185 2.58102 2.77807 2.77410 2.75916 2.77217 2.55096 1.89986 1.90620 2.68718 2.67996 2.89484 2.06636 2.07116 2.90019 2.06069 2.07005 2.89303 2.06472 2.06821 2.89344 2.06645 2.06750 2.69135 2.62490 2.69250 2.60777 2.83135 2.04286 2.06749 2.06431 2.06800 2.06821 2.06813 2.06463 2.14910 2.11054 2.02299 2.15048 2.07305 2.05897 2.16818 2.06761 2.04644 2.11466 2.08652 2.08194 2.13109 2.13873 2.01337 1.99174 1.83466 1.95348 1.88439 1.93522 1.85491 1.95923 1.89995 1.91071 1.88625 1.93756 1.86734 1.93754 1.93437 1.89219 1.90221 1.93116 1.86518 1.93865 1.89794 1.92027 1.93371 1.91292 1.85867 2.06999 2.03952 2.16361 2.13885 2.01107 2.12232 2.13505 2.11491 2.03175 2.09892 2.09643 2.08657 2.12495 2.06289 2.09233 1.93964 1.93474 1.94374 1.87953 1.88355 1.88000 1.94297 1.94211 1.93674 1.87869 1.88066 1.87985 1.83729 1.87027 1.95672 1.86684 1.95516 1.96954 0.73481 -2.40494 -2.36962 0.77382 0.68155 2.74282 -1.53420 -2.49549 -0.43421 1.57195 2.02119 -0.06631 -2.10201 -1.08580 3.10988 1.07418 0.70722 -2.28849 -2.47275 0.81472 0.54838 -2.43696 -2.63817 0.65967 2.96570 -0.11552 -0.18839 3.01358 0.26130 -3.03730 -2.88202 0.10257 0.19353 -3.11411 -2.94633 0.02921 3.04170 -1.12490 0.91700 1.00907 3.12565 -1.11564 -1.01631 1.10027 -3.14102 -3.10396 -0.97156 1.05792 -1.00847 1.12392 -3.12978 1.03430 -3.11648 -1.08700 1.05341 -3.14019 -1.04729 -1.08196 1.00764 3.10053 -3.12801 -1.03842 1.05447 -1.04029 1.05538 -3.13484 3.13141 -1.05610 1.03686 1.08530 -3.10221 -1.00925 -0.25765 2.82627 3.03843 -0.16083 2.88959 -0.16838 -0.09738 3.12784 -3.11015 -0.02277 0.08840 -3.10740 0.03450 3.09108 -3.05320 0.00339 -1.05577 1.00541 3.11360 2.03200 -2.19001 -0.08181 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00003 -0.00000 -0.00003 0.00004 -0.00003 -0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00003 0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00006 0.00004 0.00000 0.00002 0.00002 -0.00005 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00010 -0.00006 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 0.00006 0.00007 0.00006 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00010 0.00007 0.00008 0.00004 0.00005 0.00006 0.00001 0.00002 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00004 -0.00002 0.00004 0.00001 0.00008 0.00005 -0.00004 -0.00003 -0.00003 -0.00008 -0.00008 -0.00008 0.00004 0.00001 0.00002 0.00008 0.00005 0.00006 0.00004 -0.00000 0.00004 -0.00001 -0.00003 -0.00008 -0.00004 -0.00009 0.00005 0.00011 -0.00015 -0.00009 -0.00007 -0.00003 -0.00005 -0.00000 -0.00003 0.00001 -0.00006 -0.00001 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00009 0.00010 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00014 0.00013 0.00013 0.00013 0.00013 0.00013 0.00012 0.00011 0.00012 0.00011 0.00006 0.00007 0.00001 0.00007 0.00006 0.00003 0.00002 -0.00006 -0.00008 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 2.57400 2.58250 2.53595 2.31016 2.34022 2.31784 2.32185 2.58104 2.77805 2.77409 2.75918 2.77216 2.55096 1.89987 1.90621 2.68718 2.67993 2.89483 2.06636 2.07116 2.90018 2.06069 2.07005 2.89303 2.06472 2.06821 2.89344 2.06644 2.06750 2.69134 2.62491 2.69250 2.60777 2.83131 2.04285 2.06749 2.06430 2.06800 2.06820 2.06812 2.06463 2.14909 2.11053 2.02301 2.15047 2.07307 2.05897 2.16817 2.06762 2.04644 2.11466 2.08652 2.08194 2.13109 2.13874 2.01336 1.99174 1.83465 1.95348 1.88440 1.93521 1.85491 1.95922 1.89995 1.91071 1.88628 1.93755 1.86734 1.93753 1.93437 1.89220 1.90220 1.93117 1.86517 1.93865 1.89794 1.92025 1.93372 1.91293 1.85867 2.07000 2.03949 2.16364 2.13885 2.01107 2.12233 2.13507 2.11492 2.03172 2.09895 2.09641 2.08656 2.12493 2.06290 2.09233 1.93964 1.93473 1.94373 1.87954 1.88356 1.88000 1.94296 1.94210 1.93674 1.87869 1.88066 1.87986 1.83732 1.87030 1.95669 1.86688 1.95512 1.96952 0.73484 -2.40493 -2.36954 0.77387 0.68151 2.74279 -1.53423 -2.49557 -0.43429 1.57187 2.02123 -0.06630 -2.10199 -1.08572 3.10993 1.07424 0.70726 -2.28850 -2.47271 0.81472 0.54834 -2.43704 -2.63822 0.65958 2.96574 -0.11541 -0.18854 3.01348 0.26122 -3.03733 -2.88206 0.10257 0.19350 -3.11409 -2.94639 0.02920 3.04181 -1.12481 0.91710 1.00918 3.12575 -1.11552 -1.01621 1.10036 -3.14091 -3.10395 -0.97154 1.05793 -1.00846 1.12394 -3.12977 1.03433 -3.11645 -1.08698 1.05350 -3.14009 -1.04720 -1.08186 1.00774 3.10063 -3.12791 -1.03832 1.05457 -1.04016 1.05551 -3.13471 3.13154 -1.05598 1.03699 1.08542 -3.10210 -1.00913 -0.25754 2.82633 3.03850 -0.16082 2.88965 -0.16832 -0.09735 3.12786 -3.11021 -0.02285 0.08839 -3.10743 0.03448 3.09107 -3.05319 0.00340 -1.05585 1.00532 3.11351 2.03189 -2.19012 -0.08193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000430 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.433405e-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 1.3621 1.3666 1.342 1.2225 1.2384 1.2265 1.2287 1.3658 1.4701 1.468 1.4601 1.467 1.3499 1.0054 1.0087 1.422 1.4182 1.5319 1.0935 1.096 1.5347 1.0905 1.0954 1.5309 1.0926 1.0945 1.5311 1.0935 1.0941 1.4242 1.389 1.4248 1.38 1.4983 1.081 1.0941 1.0924 1.0943 1.0944 1.0944 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 123.1343 120.9253 115.9088 123.2136 118.777 117.9704 124.2275 118.4656 117.2521 121.161 119.5487 119.2865 122.1022 122.5403 115.3575 114.1182 105.1183 111.9263 107.9674 110.8797 106.2783 112.2555 108.8593 109.4754 108.0741 111.0139 106.9909 111.0129 110.8314 108.4146 108.9883 110.6476 106.8667 111.0766 108.7442 110.0231 110.7936 109.6021 106.4941 118.6014 116.8559 123.9659 122.5471 115.2258 121.6 122.3295 121.1752 116.411 120.2594 120.1168 119.5515 121.7507 118.1946 119.8815 111.1334 110.8522 111.3679 107.6894 107.9197 107.7163 111.3237 111.2746 110.967 107.6408 107.7536 107.7077 105.2689 107.1584 112.1115 106.9622 112.0222 112.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42.1013 -137.7931 -135.7692 44.3365 39.0498 157.1523 -87.9031 -142.9811 -24.8786 90.066 115.8057 -3.7995 -120.4362 -62.2119 178.183 61.5462 40.5208 -131.1211 -141.6779 46.6802 31.4198 -139.6276 -151.1563 37.7963 169.9219 -6.6189 -10.7941 172.6652 14.9712 -174.0246 -165.1273 5.8769 11.0885 -178.4252 -168.8125 1.6738 174.2766 -64.4523 52.5401 57.8152 179.0863 -63.9213 -58.2305 63.0406 -179.967 -177.8437 -55.6662 60.6146 -57.7813 64.3961 -179.323 59.2612 -178.5613 -62.2805 60.3558 -179.9193 -60.0054 -61.9915 57.7333 177.6472 -179.222 -59.4971 60.4168 -59.6045 60.4688 -179.6133 179.4164 -60.5103 59.4076 62.1831 -177.7436 -57.8256 -14.7623 161.9333 174.0894 -9.215 165.5611 -9.6474 -5.5793 179.2122 -178.1987 -1.3044 5.0648 -178.041 1.9766 177.1059 -174.9352 0.1941 -60.4913 57.6055 178.3962 116.425 -125.4782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.766555 1.766004 0.000000 2.469320 2.279625 3.855629 4.804228 3.605709 6.907559 6.725298 5.764638 3.806271 6.180327 1.005363 4.565741 6.246891 6.926348 5.970299 7.570603 3.339653 4.778215 2.058520 2.634907 4.004019 7.052380 8.862203 2.529678 7.318128 6.241862 6.797330 7.737851 4.976676 6.275235 6.958706 7.932954 4.717324 7.041843 7.167269 8.029964 9.550973 8.772026 9.449306 0.000000 3.848155 3.849595 5.209712 3.583512 1.955706 6.678633 6.983440 4.960704 2.513736 6.184429 1.008716 4.043768 5.107384 6.242124 4.836008 6.708987 2.636389 4.756085 2.045194 3.325656 4.471664 5.727047 8.126706 3.881966 6.200677 4.909178 6.373564 7.052967 3.823278 5.389473 6.107565 6.865454 5.419754 5.542785 5.910041 6.736009 8.804045 8.239071 8.627280 1.737940 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:4.3614,-.4435,.8582;4.3315,-.1005,-1.283;4.2622,1.5891,.0878;-1.325,-1.8836,-1.7734;-.0619,-3.2297,-.6424;-1.343,2.3697,1.7327;.0654,3.6311,.6676;-1.9124,.1241,.1202;-.4444,-2.0932,-.9518;-.4214,2.5366,.9407;2.357,-2.1034,-.5665;-.5501,.177,.0366;-2.6376,-1.0081,.7146;-2.7445,1.1996,-.4329;-1.9697,-1.5934,1.9628;-3.628,.7144,-1.5901;.2285,-.953,-.3362;.1861,1.3564,.3161;1.6524,-.979,-.3184;2.3063,.267,-.0949;1.5691,1.3973,.1937;-2.8504,-2.6695,2.6031;-4.444,1.8675,-2.1808;3.8026,.3429,-.1034;-3.6083,-.601,1.0109;-2.8454,-1.7929,-.0217;-2.0944,1.989,-.8115;-3.3507,1.64,.3662;-.9988,-2.0293,1.7157;-1.7815,-.7784,2.6686;-2.9897,.2599,-2.3529;-4.3035,-.0724,-1.2413;2.0735,2.329,.4083;-3.0323,-3.4951,1.9087;-2.3724,-3.084,3.4936;-3.8208,-2.2632,2.9047;-5.094,2.3222,-1.4268;-3.7927,2.6537,-2.5751;-5.0773,1.5188,-3;3.3534,-2.0746,-.6977;1.8789,-2.9905,-.6108; 0.3145277 0.1728672 0.1411363 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= 1.32D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.08D-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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 -1.19046442e-01 -1.00818112e+00 -6.52069060e-02 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 -0.005782247 -0.008647914 -0.012924867 -0.007617949 -0.007817978 0.011677066 -0.004816589 0.013716177 -0.000243229 0.016620409 -0.000559982 0.023884793 -0.005030231 -0.021524212 -0.016136941 0.024512183 -0.001017681 -0.015767198 -0.011249321 0.025058330 0.010456176 0.000450615 0.000218084 0.000054750 -0.005122180 0.012461440 -0.005250960 -0.006758706 -0.013536549 0.003934112 -0.005334142 -0.007636893 0.000359278 0.000161960 0.000248550 0.000994329 0.005025677 -0.004024529 -0.001421632 0.001762446 0.005986898 0.002356100 -0.002012776 0.000398264 -0.002246884 0.001061849 -0.003254780 0.001310644 -0.003085969 0.003103255 -0.004103452 -0.004358435 -0.003658245 0.003139617 0.001694129 0.002513953 0.000200296 0.001185491 0.000555700 0.000337768 -0.003195832 0.005048438 -0.000384465 0.001600375 -0.001829160 -0.002449125 0.001936273 0.001530044 0.002311941 0.012161998 0.002604753 0.000809916 0.000670313 0.000397808 0.000325537 -0.001823512 -0.001407764 0.001670320 -0.001123057 0.000709469 -0.001012622 -0.000137453 0.000995871 -0.001658594 -0.001297387 -0.000575244 0.001444074 -0.000119136 0.001755371 0.000103096 -0.001683114 -0.001307474 0.000113858 0.000342261 -0.000786220 -0.001088321 -0.000107288 0.000400681 -0.000171214 0.000136718 -0.002067268 0.001028173 -0.000774962 -0.000160593 -0.002160682 0.002077942 0.001035624 0.000133836 0.001473183 0.001136824 -0.001486516 -0.001533403 0.001547198 0.000863454 0.001014766 -0.001273034 0.001615471 -0.003823341 0.002306836 -0.000170215 0.002898444 -0.002644050 -0.000447689 0.025058330 0.006442996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1325.29508800850 -1325.29508885389 -0.000000845389 -1325.29508882341 0.000000030483 -1325.29508886395 -0.000000040544 -1325.29508886741 -0.000000003459 -1325.29508886789 -0.000000000481 -1325.29508886779 0.000000000103 -1325.29508886799 -0.000000000205 -1325.29508886793 0.000000000061 -1325.29508887 9 1.320550386767e+03 -7.766886437036e+03 2.791316622981e+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) PT71363.100S 2023-02-23T19:15:48.000 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 -0.065803 -0.052565 -0.127621 0.108089 0.058444 0.051063 0.036331 0.748547 -0.409512 -0.295497 -0.371282 -0.069318 -0.485018 -0.147450 -0.058906 -0.066428 -0.264514 -0.328125 -0.013364 -0.720325 -0.659390 -0.611641 -0.598977 1.450329 0.163352 0.168959 0.163221 0.171716 0.169582 0.169530 0.166736 0.139157 0.177552 0.143513 0.144992 0.139604 0.137541 0.136992 0.146213 0.280643 0.273626 -0.00000 -24.74016 -24.73425 -24.73273 -19.18482 -19.18356 -19.16911 -19.16857 -14.57861 -14.56584 -14.37384 -14.36460 -10.45696 -10.29556 -10.28336 -10.26317 -10.25320 -10.23690 -10.23333 -10.22422 -10.22224 -10.18604 -10.18114 -10.17410 -10.17184 -1.34193 -1.26123 -1.25755 -1.24843 -1.24722 -1.08576 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0.18573 0.18937 0.19040 0.19104 0.19694 0.19935 0.20120 0.20156 0.20616 0.21097 0.21200 0.21533 0.21668 0.22115 0.22255 0.22474 0.23223 0.23668 0.23809 0.23956 0.24248 0.24611 0.24958 0.25405 0.25502 0.25925 0.26344 0.26781 0.27101 0.27243 0.27896 0.28004 0.28340 0.28437 0.28988 0.29456 0.29698 0.30153 0.30616 0.30995 0.31121 0.31649 0.32307 0.32513 0.32857 0.33204 0.33452 0.34057 0.34228 0.34584 0.35050 0.35475 0.35822 0.35947 0.36824 0.37016 0.37369 0.37765 0.37971 0.38720 0.39197 0.39499 0.39934 0.40406 0.40648 0.40735 0.41700 0.41945 0.42369 0.42533 0.42802 0.43331 0.44416 0.44699 0.44985 0.45697 0.45782 0.46330 0.47291 0.47590 0.47866 0.48356 0.49239 0.49459 0.50554 0.50760 0.51311 0.53224 0.53659 0.54607 0.55140 0.55739 0.56234 0.56901 0.57962 0.58272 0.59154 0.59863 0.60797 0.61487 0.62009 0.62914 0.63939 0.64276 0.64840 0.65284 0.65794 0.66340 0.66618 0.67214 0.67825 0.68523 0.68760 0.69360 0.69774 0.70146 0.71130 0.71640 0.72049 0.72387 0.72919 0.73721 0.74092 0.74431 0.74962 0.75371 0.75995 0.76808 0.77356 0.77749 0.78975 0.79381 0.79720 0.82278 0.82939 0.83831 0.84849 0.86445 0.87795 0.88392 0.89174 0.89816 0.91115 0.91432 0.92030 0.92812 0.93150 0.94748 0.95089 0.95729 0.97079 0.97427 0.98912 0.99117 1.00003 1.00498 1.01441 1.03772 1.04378 1.05540 1.06230 1.07257 1.07721 1.09505 1.11199 1.12126 1.14028 1.14927 1.15789 1.16954 1.17910 1.18772 1.19252 1.19718 1.20174 1.21511 1.22314 1.22840 1.23499 1.24284 1.25171 1.25372 1.26561 1.26832 1.28398 1.29365 1.31372 1.32042 1.33471 1.34964 1.35926 1.37222 1.37553 1.39079 1.39941 1.41370 1.42374 1.42742 1.43509 1.44104 1.44176 1.44904 1.45337 1.46870 1.47371 1.48218 1.49089 1.49161 1.50724 1.51300 1.51978 1.52344 1.53103 1.53547 1.54687 1.54828 1.55850 1.56673 1.57120 1.57876 1.58055 1.58982 1.59691 1.60251 1.60946 1.61306 1.62258 1.62501 1.63426 1.63842 1.64528 1.66206 1.66685 1.68169 1.69248 1.69988 1.70328 1.71191 1.71992 1.72662 1.73341 1.74511 1.75097 1.75803 1.76378 1.77400 1.77591 1.79552 1.80125 1.80751 1.81926 1.82562 1.83426 1.84386 1.85548 1.87227 1.88091 1.88323 1.88957 1.89770 1.92236 1.93251 1.93813 1.95328 1.95744 1.96559 1.97371 2.00810 2.02440 2.03035 2.05120 2.05892 2.07859 2.10454 2.10716 2.12006 2.13115 2.13727 2.14337 2.14727 2.15790 2.18244 2.18632 2.19342 2.19977 2.20681 2.23572 2.24091 2.24272 2.27252 2.29838 2.31193 2.31651 2.32455 2.33809 2.34685 2.35239 2.35776 2.36842 2.38495 2.41147 2.43141 2.43834 2.44770 2.46288 2.46837 2.47735 2.49627 2.51046 2.52118 2.52489 2.52821 2.54198 2.55059 2.55825 2.56940 2.57841 2.58484 2.60516 2.61697 2.62250 2.63852 2.64635 2.65262 2.66926 2.67269 2.67936 2.69683 2.70519 2.71375 2.73034 2.73887 2.74769 2.75904 2.76786 2.78044 2.79297 2.80371 2.81358 2.81864 2.82339 2.83241 2.84064 2.84662 2.85747 2.87569 2.88448 2.88578 2.89825 2.91510 2.92044 2.92424 2.94053 2.95005 2.96122 2.97355 2.98712 3.02022 3.02699 3.04652 3.05256 3.09689 3.10239 3.11691 3.13324 3.13766 3.16018 3.17794 3.20236 3.22560 3.26206 3.28536 3.29722 3.33429 3.35461 3.35724 3.37351 3.38746 3.41341 3.42995 3.44755 3.50390 3.53884 3.54754 3.56781 3.62361 3.63958 3.67504 3.69180 3.72110 3.72450 3.73176 3.74806 3.74988 3.75936 3.76548 3.77547 3.78334 3.79306 3.79540 3.80141 3.80988 3.81759 3.82601 3.82980 3.85609 3.86725 3.88441 3.89813 3.91366 3.93085 3.93427 3.97181 4.04440 4.09241 4.09994 4.12402 4.14527 4.15159 4.16021 4.19405 4.27704 4.28794 4.52727 4.53799 4.62306 4.72492 4.74119 4.76377 4.81604 4.85900 4.87724 4.93385 5.00764 5.06004 5.07204 5.07654 5.10153 5.11385 5.12618 5.15092 5.22542 5.22636 5.70014 5.72815 6.24086 6.24959 6.30045 6.34301 6.34943 6.36777 6.39681 6.42717 6.47968 6.68058 6.75643 23.47514 23.61254 23.84692 23.85557 23.87393 23.90072 23.91625 23.93945 23.95545 23.97051 23.97757 23.99641 24.11531 35.38951 35.41201 35.62093 35.67154 49.88212 49.89498 49.97892 49.98434 66.73314 66.75623 66.82485 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 -0.066876 -0.076651 -0.122482 0.058510 0.004616 0.051812 0.041095 0.771295 -0.283623 -0.295935 -0.374307 -0.169444 -0.479432 -0.184698 -0.071922 -0.054321 -0.284134 -0.316357 -0.106396 -0.495190 -0.652138 -0.603145 -0.604708 1.361671 0.160840 0.173172 0.170932 0.180020 0.178473 0.165930 0.171150 0.139464 0.183068 0.145559 0.147036 0.140264 0.139110 0.139593 0.147804 0.279297 0.291050 -0.00000 -3.58220883e-01 -9.97354075e-01 -1.09362067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9105 -2.5350 -0.2780 2.7079 -135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714 10.2235 -10.6159 0.3923 -5.5103 -1.2924 -8.8714 3.3125 -38.8287 0.9172 52.6884 -16.9315 -6.2249 21.7859 -1.5946 -10.5004 25.8305 -5825.9079 -3133.9410 -1387.8845 -65.9424 -22.6717 -35.3895 -35.4946 -0.9432 10.4141 -1383.3906 -1208.5566 -736.3633 18.9471 -15.0478 13.0774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.2950889 4.335E-9 5.639E-6 7.7281198,-10.940548,3.2124282,3.2706366,0.7529848,3.8926327 C01[X(C13H17F3N4O4)] 0.3435123 -1.0004643 -0.1267589 0.000009474 -0.000000060 0.000001643 0.000002823 -0.000010910 0.000014819 0.000006512 0.000013338 0.000004540 0.000006969 -0.000007232 0.000006043 0.000002635 0.000006354 0.000006197 0.000010954 0.000001620 -0.000007194 -0.000000528 0.000003211 0.000000688 0.000020397 0.000001472 -0.000004069 -0.000011414 -0.000003309 -0.000012341 -0.000011996 -0.000008428 0.000010748 -0.000002642 0.000003749 0.000005041 -0.000007582 0.000010536 -0.000001161 -0.000007224 -0.000000395 0.000001575 -0.000004944 -0.000004758 0.000001769 -0.000001599 0.000002696 0.000001910 0.000001557 -0.000001429 0.000000906 -0.000005251 0.000014376 0.000001711 0.000008205 -0.000013001 -0.000003543 -0.000002657 -0.000015316 -0.000002784 -0.000002891 0.000004408 0.000002950 -0.000008103 0.000010818 0.000001387 0.000001023 -0.000003108 -0.000001485 0.000001598 0.000000723 0.000001434 0.000001273 -0.000004322 -0.000017462 -0.000000503 0.000002603 0.000000787 0.000000466 -0.000000101 -0.000000838 -0.000000681 0.000000299 -0.000002368 0.000000546 -0.000000493 -0.000000072 -0.000000846 -0.000000124 0.000000454 -0.000001064 -0.000001078 -0.000001566 0.000000936 0.000000572 -0.000001793 -0.000001459 -0.000000797 -0.000002507 -0.000000001 -0.000002289 -0.000000440 -0.000001999 0.000001828 -0.000000660 -0.000000517 0.000002138 0.000001107 -0.000001843 -0.000000020 0.000000121 -0.000000629 -0.000000838 -0.000000546 0.000000864 -0.000002353 -0.000001174 0.000000487 -0.000000171 -0.000002682 -0.000004159 0.000002679 0.000000456 0.000003816 -0.000002888 -0.000001602 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:-4.1077,-.0874,-1.3889;-4.3067,-.3304,.757;-4.0896,1.6613,-.0941;1.2631,-2.3469,1.3284;.127,-3.3035,-.2467;1.6602,2.6865,-.8831;.1471,3.6584,.3314;2.0516,.0756,.1155;.4753,-2.303,.3947;.6594,2.6628,-.1745;-2.2688,-2.1266,-.265;.6883,.1446,.0698;2.8352,-.8774,-.6837;2.8208,.9389,1.02;2.3042,-1.0876,-2.1052;3.575,.1359,2.0885;-.1268,-1.0202,.0428;-.0126,1.3772,.0437;-1.5406,-.9983,-.1277;-2.1657,.281,-.0737;-1.4008,1.4249,.0297;3.2473,-1.979,-2.9174;4.3242,1.0643,3.0483;-3.6543,.3963,-.199;3.8324,-.435,-.7582;2.9623,-1.8364,-.1685;2.1347,1.6172,1.5281;3.5095,1.5587,.4356;1.3119,-1.5447,-2.0856;2.1933,-.1083,-2.5811;2.8583,-.4868,2.6311;4.2832,-.5487,1.6123;-1.8785,2.3947,.023;3.3531,-2.9652,-2.4557;2.8669,-2.1259,-3.9308;4.2447,-1.5358,-2.9971;5.0515,1.6846,2.5154;3.6353,1.7354,3.5704;4.8659,.4906,3.804;-3.2735,-2.1044,-.2341;-1.799,-3.007,-.4121; Gaussian 16 GINC-GANDULLAS APULGAR Optimization prodiamine CONF12 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:-4.1077,-.0874,-1.3889;-4.3067,-.3304,.757;-4.0896,1.6613,-.0941;1.2631,-2.3469,1.3284;.127,-3.3035,-.2467;1.6602,2.6865,-.8831;.1471,3.6584,.3314;2.0516,.0756,.1155;.4753,-2.303,.3947;.6594,2.6628,-.1745;-2.2688,-2.1266,-.265;.6883,.1446,.0698;2.8352,-.8774,-.6837;2.8208,.9389,1.02;2.3042,-1.0876,-2.1052;3.575,.1359,2.0885;-.1268,-1.0202,.0428;-.0126,1.3772,.0437;-1.5406,-.9982,-.1277;-2.1657,.281,-.0737;-1.4008,1.4249,.0297;3.2473,-1.979,-2.9174;4.3242,1.0643,3.0483;-3.6543,.3962,-.199;3.8324,-.435,-.7582;2.9623,-1.8364,-.1685;2.1347,1.6172,1.5281;3.5095,1.5587,.4356;1.3119,-1.5447,-2.0856;2.1933,-.1083,-2.5811;2.8583,-.4868,2.6311;4.2832,-.5487,1.6123;-1.8785,2.3947,.023;3.3531,-2.9652,-2.4557;2.8669,-2.1259,-3.9308;4.2447,-1.5358,-2.9971;5.0515,1.6846,2.5154;3.6353,1.7354,3.5704;4.8659,.4906,3.804;-3.2735,-2.1044,-.2341;-1.799,-3.007,-.4121; Optimization prodiamine CONF12 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/CONF12/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 1.3621 1.3666 1.342 1.2225 1.2384 1.2265 1.2287 1.3658 1.4701 1.468 1.4601 1.467 1.3499 1.0054 1.0087 1.422 1.4182 1.5319 1.0935 1.096 1.5347 1.0905 1.0954 1.5309 1.0926 1.0945 1.5311 1.0935 1.0941 1.4242 1.389 1.4248 1.38 1.4983 1.081 1.0941 1.0924 1.0943 1.0944 1.0944 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 123.1343 120.9253 115.9088 123.2136 118.777 117.9704 124.2275 118.4656 117.2521 121.161 119.5487 119.2865 122.1022 122.5403 115.3575 114.1182 105.1183 111.9263 107.9674 110.8797 106.2783 112.2555 108.8593 109.4754 108.0741 111.0139 106.9909 111.0129 110.8314 108.4146 108.9883 110.6476 106.8667 111.0766 108.7442 110.0231 110.7936 109.6021 106.4941 118.6014 116.8559 123.9659 122.5471 115.2258 121.6 122.3295 121.1752 116.411 120.2594 120.1168 119.5515 121.7507 118.1946 119.8815 111.1334 110.8522 111.3679 107.6894 107.9197 107.7163 111.3237 111.2746 110.967 107.6408 107.7536 107.7077 105.2689 107.1584 112.1115 106.9622 112.0222 112.8463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42.1013 -137.7931 -135.7692 44.3365 39.0498 157.1523 -87.9031 -142.9811 -24.8786 90.066 115.8057 -3.7995 -120.4362 -62.2119 178.183 61.5462 40.5208 -131.1211 -141.6779 46.6802 31.4198 -139.6276 -151.1563 37.7963 169.9219 -6.6189 -10.7941 172.6652 14.9712 -174.0246 -165.1273 5.8769 11.0885 -178.4252 -168.8125 1.6738 174.2766 -64.4523 52.5401 57.8152 179.0863 -63.9213 -58.2305 63.0406 -179.967 -177.8437 -55.6662 60.6146 -57.7813 64.3961 -179.323 59.2612 -178.5613 -62.2805 60.3558 -179.9193 -60.0054 -61.9915 57.7333 177.6472 -179.222 -59.4971 60.4168 -59.6045 60.4688 -179.6133 179.4164 -60.5103 59.4076 62.1831 -177.7436 -57.8256 -14.7623 161.9333 174.0894 -9.215 165.5611 -9.6474 -5.5793 179.2122 -178.1987 -1.3044 5.0648 -178.041 1.9766 177.1059 -174.9352 0.1941 -60.4913 57.6055 178.3962 116.425 -125.4782 -4.6875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00189 0.00212 0.00284 0.00299 0.00405 0.00493 0.00550 0.00573 0.00794 0.00854 0.01095 0.01396 0.01430 0.01531 0.01915 0.01963 0.02359 0.02743 0.03121 0.03223 0.03670 0.03777 0.03929 0.03953 0.04406 0.04530 0.04556 0.04566 0.04582 0.04599 0.04825 0.05137 0.05757 0.07021 0.07193 0.08381 0.08710 0.10516 0.10689 0.10947 0.11684 0.11747 0.12035 0.12156 0.12203 0.12334 0.13055 0.13721 0.13771 0.13920 0.14021 0.14583 0.16054 0.16125 0.17325 0.17842 0.18705 0.18937 0.19109 0.20460 0.21337 0.22163 0.22753 0.22864 0.23179 0.23344 0.23675 0.23814 0.24330 0.24801 0.26144 0.26637 0.27106 0.28547 0.28617 0.30114 0.30264 0.30922 0.31600 0.32254 0.32548 0.32745 0.32853 0.33029 0.33085 0.33159 0.33199 0.33319 0.33492 0.33857 0.33923 0.34151 0.34185 0.34267 0.35646 0.36178 0.36752 0.36975 0.39689 0.40312 0.42059 0.43588 0.45504 0.45990 0.47269 0.48995 0.50212 0.50909 0.54281 0.55549 0.56512 0.59148 0.69907 0.74409 0.74862 0.83225 Angle between quadratic step and forces= 78.32 degrees. 1 2 0.00016496 0.00000002 0.00000002 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 2.57402 2.58247 2.53594 2.31014 2.34023 2.31782 2.32185 2.58102 2.77807 2.77410 2.75916 2.77217 2.55096 1.89986 1.90620 2.68718 2.67996 2.89484 2.06636 2.07116 2.90019 2.06069 2.07005 2.89303 2.06472 2.06821 2.89344 2.06645 2.06750 2.69135 2.62490 2.69250 2.60777 2.83135 2.04286 2.06749 2.06431 2.06800 2.06821 2.06813 2.06463 2.14910 2.11054 2.02299 2.15048 2.07305 2.05897 2.16818 2.06761 2.04644 2.11466 2.08652 2.08194 2.13109 2.13873 2.01337 1.99174 1.83466 1.95348 1.88439 1.93522 1.85491 1.95923 1.89995 1.91071 1.88625 1.93756 1.86734 1.93754 1.93437 1.89219 1.90221 1.93116 1.86518 1.93865 1.89794 1.92027 1.93371 1.91292 1.85867 2.06999 2.03952 2.16361 2.13885 2.01107 2.12232 2.13505 2.11491 2.03175 2.09892 2.09643 2.08657 2.12495 2.06289 2.09233 1.93964 1.93474 1.94374 1.87953 1.88355 1.88000 1.94297 1.94211 1.93674 1.87869 1.88066 1.87985 1.83729 1.87027 1.95672 1.86684 1.95516 1.96954 0.73481 -2.40494 -2.36962 0.77382 0.68155 2.74282 -1.53420 -2.49549 -0.43421 1.57195 2.02119 -0.06631 -2.10201 -1.08580 3.10988 1.07418 0.70722 -2.28849 -2.47275 0.81472 0.54838 -2.43696 -2.63817 0.65967 2.96570 -0.11552 -0.18839 3.01358 0.26130 -3.03730 -2.88202 0.10257 0.19353 -3.11411 -2.94633 0.02921 3.04170 -1.12490 0.91700 1.00907 3.12565 -1.11564 -1.01631 1.10027 -3.14102 -3.10396 -0.97156 1.05792 -1.00847 1.12392 -3.12978 1.03430 -3.11648 -1.08700 1.05341 -3.14019 -1.04729 -1.08196 1.00764 3.10053 -3.12801 -1.03842 1.05447 -1.04029 1.05538 -3.13484 3.13141 -1.05610 1.03686 1.08530 -3.10221 -1.00925 -0.25765 2.82627 3.03843 -0.16083 2.88959 -0.16838 -0.09738 3.12784 -3.11015 -0.02277 0.08840 -3.10740 0.03450 3.09108 -3.05320 0.00339 -1.05577 1.00541 3.11360 2.03200 -2.19001 -0.08181 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00017 0.00015 -0.00007 -0.00008 -0.00008 -0.00020 -0.00021 -0.00022 -0.00001 -0.00005 -0.00003 0.00012 0.00008 0.00010 0.00006 -0.00001 0.00006 -0.00001 -0.00002 -0.00010 -0.00003 -0.00010 0.00019 0.00024 -0.00033 -0.00027 -0.00010 -0.00002 -0.00009 -0.00001 -0.00009 -0.00002 -0.00011 -0.00003 0.00014 0.00012 0.00013 0.00016 0.00014 0.00016 0.00016 0.00014 0.00015 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00020 0.00021 0.00020 0.00021 0.00021 0.00021 0.00022 0.00022 0.00022 0.00023 0.00022 0.00022 0.00022 0.00021 0.00022 0.00020 0.00020 0.00020 0.00018 0.00013 0.00010 0.00005 0.00011 0.00012 0.00004 0.00004 -0.00009 -0.00014 -0.00004 -0.00009 -0.00000 -0.00001 0.00005 0.00004 -0.00008 -0.00007 -0.00010 -0.00012 -0.00012 -0.00015 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00017 0.00015 -0.00007 -0.00008 -0.00008 -0.00020 -0.00021 -0.00022 -0.00001 -0.00005 -0.00003 0.00012 0.00008 0.00010 0.00006 -0.00001 0.00006 -0.00001 -0.00002 -0.00010 -0.00003 -0.00010 0.00019 0.00024 -0.00033 -0.00027 -0.00010 -0.00002 -0.00009 -0.00001 -0.00009 -0.00002 -0.00011 -0.00003 0.00014 0.00012 0.00013 0.00016 0.00014 0.00016 0.00016 0.00014 0.00015 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00020 0.00021 0.00020 0.00021 0.00021 0.00021 0.00022 0.00022 0.00022 0.00023 0.00022 0.00022 0.00022 0.00021 0.00022 0.00020 0.00020 0.00020 0.00018 0.00013 0.00010 0.00005 0.00011 0.00012 0.00004 0.00004 -0.00009 -0.00014 -0.00004 -0.00009 -0.00000 -0.00001 0.00005 0.00004 -0.00008 -0.00007 -0.00010 -0.00012 -0.00012 -0.00015 2.57398 2.58252 2.53596 2.31016 2.34021 2.31784 2.32186 2.58105 2.77803 2.77408 2.75918 2.77215 2.55096 1.89987 1.90621 2.68718 2.67992 2.89483 2.06637 2.07116 2.90018 2.06069 2.07006 2.89303 2.06472 2.06821 2.89344 2.06644 2.06750 2.69133 2.62491 2.69251 2.60776 2.83130 2.04285 2.06749 2.06430 2.06800 2.06820 2.06812 2.06462 2.14910 2.11051 2.02302 2.15047 2.07307 2.05897 2.16817 2.06763 2.04644 2.11465 2.08650 2.08196 2.13110 2.13873 2.01336 1.99175 1.83464 1.95349 1.88439 1.93521 1.85491 1.95923 1.89994 1.91071 1.88629 1.93754 1.86734 1.93752 1.93438 1.89221 1.90220 1.93117 1.86517 1.93865 1.89795 1.92024 1.93372 1.91294 1.85867 2.07000 2.03949 2.16365 2.13886 2.01106 2.12233 2.13508 2.11492 2.03171 2.09896 2.09640 2.08656 2.12492 2.06291 2.09233 1.93963 1.93473 1.94373 1.87955 1.88356 1.88001 1.94296 1.94209 1.93674 1.87869 1.88066 1.87986 1.83732 1.87030 1.95670 1.86686 1.95512 1.96952 0.73483 -2.40493 -2.36945 0.77397 0.68148 2.74274 -1.53428 -2.49570 -0.43443 1.57173 2.02118 -0.06636 -2.10204 -1.08568 3.10996 1.07428 0.70729 -2.28851 -2.47268 0.81471 0.54836 -2.43706 -2.63820 0.65957 2.96588 -0.11528 -0.18872 3.01331 0.26120 -3.03733 -2.88211 0.10256 0.19344 -3.11412 -2.94644 0.02919 3.04184 -1.12478 0.91713 1.00923 3.12579 -1.11548 -1.01615 1.10041 -3.14086 -3.10389 -0.97148 1.05799 -1.00839 1.12401 -3.12970 1.03439 -3.11639 -1.08692 1.05361 -3.13998 -1.04709 -1.08175 1.00785 3.10074 -3.12780 -1.03820 1.05469 -1.04007 1.05560 -3.13462 3.13163 -1.05589 1.03708 1.08550 -3.10202 -1.00905 -0.25747 2.82640 3.03853 -0.16078 2.88970 -0.16826 -0.09734 3.12789 -3.11024 -0.02291 0.08836 -3.10749 0.03449 3.09107 -3.05315 0.00343 -1.05585 1.00533 3.11350 2.03187 -2.19013 -0.08196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000759 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.065879e-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 1.3621 1.3666 1.342 1.2225 1.2384 1.2265 1.2287 1.3658 1.4701 1.468 1.4601 1.467 1.3499 1.0054 1.0087 1.422 1.4182 1.5319 1.0935 1.096 1.5347 1.0905 1.0954 1.5309 1.0926 1.0945 1.5311 1.0935 1.0941 1.4242 1.389 1.4248 1.38 1.4983 1.081 1.0941 1.0924 1.0943 1.0944 1.0944 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 123.1343 120.9253 115.9088 123.2136 118.777 117.9704 124.2275 118.4656 117.2521 121.161 119.5487 119.2865 122.1022 122.5403 115.3575 114.1182 105.1183 111.9263 107.9674 110.8797 106.2783 112.2555 108.8593 109.4754 108.0741 111.0139 106.9909 111.0129 110.8314 108.4146 108.9883 110.6476 106.8667 111.0766 108.7442 110.0231 110.7936 109.6021 106.4941 118.6014 116.8559 123.9659 122.5471 115.2258 121.6 122.3295 121.1752 116.411 120.2594 120.1168 119.5515 121.7507 118.1946 119.8815 111.1334 110.8522 111.3679 107.6894 107.9197 107.7163 111.3237 111.2746 110.967 107.6408 107.7536 107.7077 105.2689 107.1584 112.1115 106.9622 112.0222 112.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42.1013 -137.7931 -135.7692 44.3365 39.0498 157.1523 -87.9031 -142.9811 -24.8786 90.066 115.8057 -3.7995 -120.4362 -62.2119 178.183 61.5462 40.5208 -131.1211 -141.6779 46.6802 31.4198 -139.6276 -151.1563 37.7963 169.9219 -6.6189 -10.7941 172.6652 14.9712 -174.0246 -165.1273 5.8769 11.0885 -178.4252 -168.8125 1.6738 174.2766 -64.4523 52.5401 57.8152 179.0863 -63.9213 -58.2305 63.0406 -179.967 -177.8437 -55.6662 60.6146 -57.7813 64.3961 -179.323 59.2612 -178.5613 -62.2805 60.3558 -179.9193 -60.0054 -61.9915 57.7333 177.6472 -179.222 -59.4971 60.4168 -59.6045 60.4688 -179.6133 179.4164 -60.5103 59.4076 62.1831 -177.7436 -57.8256 -14.7623 161.9333 174.0894 -9.215 165.5611 -9.6474 -5.5793 179.2122 -178.1987 -1.3044 5.0648 -178.041 1.9766 177.1059 -174.9352 0.1941 -60.4913 57.6055 178.3962 116.425 -125.4782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2329.7751513434 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 -0.0508129238 0.000000 2.168714 0.000000 2.175942 2.176803 0.000000 6.429154 5.951111 6.836690 0.000000 5.438779 5.431783 6.515520 2.164856 0.000000 6.420189 6.884473 5.893538 5.512051 6.215737 0.000000 5.923988 5.994041 4.703079 6.188949 6.985909 2.170105 0.000000 6.342455 6.403514 6.346083 2.821570 3.905613 2.822564 4.063294 0.000000 5.393800 5.185522 6.065658 1.222475 1.238398 5.284998 5.970760 2.867150 0.000000 5.635856 5.872742 4.854057 5.264995 5.990445 1.226537 1.228671 2.952303 5.001686 0.000000 2.966926 2.902371 4.206244 3.880984 2.669338 6.243775 6.297514 4.864231 2.827774 5.614326 0.000000 5.018269 5.064427 5.015522 2.849936 3.507827 2.883293 3.564840 1.365819 2.478258 2.530158 3.743687 0.000000 7.023203 7.306332 7.399053 2.946078 3.662156 3.757887 5.369424 1.470091 2.960500 4.186541 5.271340 2.494325 0.000000 7.406736 7.244452 7.036790 3.649382 5.182582 2.832403 3.875375 1.467993 4.049999 3.011723 6.078886 2.466028 2.490396 0.000000 6.528787 7.243542 7.244359 3.802458 3.619985 4.018904 5.754530 2.519577 3.327328 4.527510 5.037621 2.976518 1.531884 3.760362 0.000000 8.435928 8.006957 8.113926 3.476581 5.401012 4.359124 5.219753 2.493371 4.292474 4.472954 6.693857 3.522512 3.042930 1.534713 4.549597 0.000000 4.332065 4.296211 4.786714 2.311885 2.315510 4.217835 4.695527 2.439634 1.460084 3.772257 2.430412 1.421995 3.053197 3.671749 3.244656 4.384627 0.000000 4.578934 4.675891 4.089156 4.140850 4.691766 2.317668 2.304844 2.441399 3.728923 1.466967 4.178771 1.418171 3.704443 3.028793 4.007536 4.311948 2.400122 0.000000 3.001655 2.979930 3.683960 3.435099 2.847672 4.938940 4.974316 3.757207 2.457431 4.271471 1.349909 2.512643 4.412697 4.908348 4.324423 5.689208 1.424199 2.829642 0.000000 2.374148 2.376535 2.367916 4.541842 4.258503 4.591191 4.113417 4.226557 3.724369 3.696502 2.417360 2.860871 5.169464 5.147257 5.096990 6.136076 2.421497 2.418909 1.424811 0.000000 3.409786 3.471976 2.702008 4.796796 4.976768 3.434313 2.734150 3.707703 4.189251 2.412112 3.667886 2.450517 4.873768 4.363329 4.959523 5.536989 2.757117 1.389039 2.432285 1.379973 0.000000 7.746616 8.560483 8.663273 4.700924 4.315494 5.331339 7.207361 3.853485 4.331141 5.980532 6.122440 4.470019 2.524337 4.919226 1.530925 5.444162 4.589810 5.537049 5.627456 6.518759 6.471182 0.000000 9.597454 9.038151 9.001258 4.895342 6.895699 5.018343 5.617746 3.839676 5.761459 5.135438 8.039127 4.789246 4.462644 2.527814 5.938778 1.531144 5.761072 5.285216 6.981194 7.244254 6.482074 6.783063 0.000000 1.362110 1.366586 1.341962 5.834233 5.290403 5.827275 5.037218 5.723554 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3.325656 4.471664 5.727047 8.126706 3.881966 6.200677 4.909178 6.373564 7.052967 3.823278 5.389473 6.107565 6.865454 5.419754 5.542785 5.910041 6.736009 8.804045 8.239071 8.627280 1.737940 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:4.3614,-.4435,.8582;4.3315,-.1005,-1.283;4.2622,1.5891,.0878;-1.325,-1.8836,-1.7734;-.0619,-3.2297,-.6424;-1.343,2.3697,1.7327;.0654,3.6311,.6676;-1.9124,.1241,.1202;-.4444,-2.0932,-.9518;-.4214,2.5366,.9407;2.357,-2.1034,-.5665;-.5501,.177,.0366;-2.6376,-1.0081,.7146;-2.7445,1.1996,-.4329;-1.9697,-1.5934,1.9628;-3.628,.7144,-1.5901;.2285,-.953,-.3362;.1861,1.3564,.3161;1.6524,-.979,-.3184;2.3063,.267,-.0949;1.5691,1.3973,.1937;-2.8504,-2.6695,2.6031;-4.444,1.8675,-2.1808;3.8026,.3429,-.1034;-3.6083,-.601,1.0109;-2.8454,-1.7929,-.0217;-2.0944,1.989,-.8115;-3.3507,1.64,.3662;-.9988,-2.0293,1.7157;-1.7815,-.7784,2.6686;-2.9897,.2599,-2.3529;-4.3035,-.0724,-1.2413;2.0735,2.329,.4083;-3.0323,-3.4951,1.9087;-2.3724,-3.084,3.4936;-3.8208,-2.2632,2.9047;-5.094,2.3222,-1.4268;-3.7927,2.6537,-2.5751;-5.0773,1.5188,-3;3.3534,-2.0746,-.6977;1.8789,-2.9905,-.6108; 0.3145277 0.1728672 0.1411363 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= 1.32D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.08D-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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29508886783 -1325.29508886788 -0.000000000043 -1325.29508887 2 1.320550386242e+03 -7.766886437795e+03 2.791316624265e+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= 790000000 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 78.10% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.43D+02 8.96D+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= 1.64D+02 3.55D+00. 123 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 1.28D+00 9.31D-02. 123 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 6.19D-03 6.54D-03. 123 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.94D-05 2.80D-04. 108 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 3.15D-08 1.24D-05. 50 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 4.60D-11 5.90D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 6.52D-14 3.54D-08. 1 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 9.71D-17 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 777 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.682 -9.560 234.152 -2.856 8.577 159.223 401.069 -20.853 387.083 -11.123 18.351 250.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42924.800S 2023-02-23T20:45:26.000 -24.74016 -24.73425 -24.73273 -19.18482 -19.18356 -19.16911 -19.16857 -14.57861 -14.56584 -14.37384 -14.36460 -10.45696 -10.29556 -10.28336 -10.26317 -10.25320 -10.23690 -10.23333 -10.22422 -10.22224 -10.18604 -10.18114 -10.17410 -10.17184 -1.34193 -1.26123 -1.25755 -1.24843 -1.24722 -1.08576 -1.07235 -0.99652 -0.98331 -0.90662 -0.85671 -0.83724 -0.81114 -0.79329 -0.75078 -0.74190 -0.72562 -0.71451 -0.68575 -0.65524 -0.63632 -0.62660 -0.61905 -0.61537 -0.61180 -0.60233 -0.58821 -0.57046 -0.56765 -0.55845 -0.54940 -0.54735 -0.53862 -0.52971 -0.51508 -0.50872 -0.49884 -0.49632 -0.49122 -0.48092 -0.47476 -0.46436 -0.45877 -0.44994 -0.44552 -0.43964 -0.43239 -0.42914 -0.42210 -0.41444 -0.40344 -0.38587 -0.37757 -0.37653 -0.36652 -0.36323 -0.36048 -0.35037 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1.28398 1.29365 1.31372 1.32042 1.33471 1.34964 1.35926 1.37222 1.37553 1.39079 1.39941 1.41370 1.42374 1.42742 1.43509 1.44104 1.44176 1.44904 1.45337 1.46870 1.47371 1.48218 1.49089 1.49161 1.50724 1.51300 1.51978 1.52344 1.53103 1.53547 1.54687 1.54828 1.55850 1.56673 1.57120 1.57876 1.58055 1.58982 1.59691 1.60251 1.60946 1.61306 1.62258 1.62501 1.63426 1.63842 1.64528 1.66206 1.66685 1.68169 1.69248 1.69988 1.70328 1.71191 1.71992 1.72662 1.73341 1.74511 1.75097 1.75803 1.76378 1.77400 1.77591 1.79552 1.80125 1.80751 1.81926 1.82562 1.83426 1.84386 1.85548 1.87227 1.88091 1.88323 1.88957 1.89770 1.92236 1.93251 1.93813 1.95328 1.95744 1.96559 1.97371 2.00810 2.02440 2.03035 2.05120 2.05892 2.07859 2.10454 2.10716 2.12006 2.13115 2.13727 2.14337 2.14727 2.15790 2.18244 2.18632 2.19342 2.19977 2.20681 2.23572 2.24091 2.24272 2.27252 2.29838 2.31193 2.31651 2.32455 2.33809 2.34685 2.35239 2.35776 2.36842 2.38495 2.41148 2.43141 2.43834 2.44770 2.46288 2.46837 2.47735 2.49627 2.51046 2.52118 2.52489 2.52821 2.54198 2.55059 2.55825 2.56940 2.57841 2.58484 2.60516 2.61697 2.62250 2.63852 2.64635 2.65262 2.66926 2.67269 2.67936 2.69683 2.70519 2.71375 2.73034 2.73887 2.74769 2.75904 2.76786 2.78044 2.79297 2.80371 2.81358 2.81864 2.82339 2.83241 2.84064 2.84662 2.85747 2.87569 2.88448 2.88578 2.89825 2.91510 2.92044 2.92424 2.94053 2.95005 2.96122 2.97355 2.98712 3.02022 3.02699 3.04652 3.05256 3.09689 3.10239 3.11691 3.13324 3.13766 3.16018 3.17794 3.20236 3.22560 3.26206 3.28536 3.29722 3.33429 3.35461 3.35724 3.37351 3.38746 3.41341 3.42995 3.44755 3.50390 3.53884 3.54754 3.56781 3.62361 3.63958 3.67504 3.69180 3.72110 3.72450 3.73176 3.74806 3.74988 3.75936 3.76548 3.77547 3.78334 3.79306 3.79540 3.80141 3.80988 3.81759 3.82601 3.82980 3.85609 3.86725 3.88441 3.89813 3.91366 3.93085 3.93427 3.97181 4.04440 4.09241 4.09994 4.12402 4.14527 4.15159 4.16021 4.19405 4.27704 4.28794 4.52727 4.53799 4.62306 4.72492 4.74119 4.76377 4.81604 4.85900 4.87724 4.93385 5.00764 5.06004 5.07204 5.07654 5.10153 5.11385 5.12618 5.15092 5.22542 5.22636 5.70014 5.72815 6.24086 6.24959 6.30045 6.34301 6.34943 6.36777 6.39681 6.42717 6.47968 6.68058 6.75643 23.47514 23.61254 23.84692 23.85557 23.87393 23.90072 23.91625 23.93945 23.95545 23.97051 23.97757 23.99641 24.11531 35.38951 35.41201 35.62093 35.67154 49.88212 49.89498 49.97892 49.98434 66.73314 66.75623 66.82485 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 -0.066876 -0.076652 -0.122482 0.058510 0.004616 0.051812 0.041095 0.771295 -0.283623 -0.295935 -0.374307 -0.169444 -0.479432 -0.184698 -0.071922 -0.054321 -0.284134 -0.316357 -0.106396 -0.495191 -0.652138 -0.603145 -0.604708 1.361671 0.160840 0.173172 0.170932 0.180020 0.178473 0.165930 0.171150 0.139464 0.183068 0.145559 0.147036 0.140264 0.139110 0.139593 0.147804 0.279297 0.291050 -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 -0.066876 -0.076652 -0.122482 0.058510 0.004616 0.051812 0.041095 0.771295 -0.283623 -0.295935 0.196041 -0.169444 -0.145420 0.166253 0.272482 0.256293 -0.284134 -0.316357 -0.106396 -0.495191 -0.469069 -0.170287 -0.178202 1.361671 -0.00000 -3.58220555e-01 -9.97354147e-01 -1.09362096e-01 2.63682405e+02 -9.56040171e+00 2.34152190e+02 -2.85590937e+00 8.57671850e+00 1.59222960e+02 -2.8592 -0.7725 -0.0009 -0.0007 -0.0006 2.8896 29.7396 38.1412 47.2390 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 29.7389 38.1407 47.2385 51.3310 62.3900 68.9733 79.1156 86.9238 93.0730 106.2346 108.3001 129.7895 154.0438 187.4869 208.7052 231.5432 238.3594 244.5222 245.8799 257.3804 268.5550 271.6210 294.3016 307.0813 326.2341 337.0591 373.8487 382.4680 400.1231 421.7588 435.5888 442.8678 484.1146 509.4258 544.0763 558.6177 577.5107 589.8307 657.4396 672.3296 703.1463 719.6749 747.5637 753.1124 767.0693 774.4365 778.2814 790.6943 809.3360 873.3129 891.0429 894.1617 908.8626 928.9148 939.3883 960.7637 969.3555 1038.6668 1043.7375 1072.1059 1076.2435 1105.2255 1116.9735 1129.2391 1137.8206 1150.2972 1161.3220 1190.3251 1222.3358 1278.0640 1292.7693 1296.6992 1310.7458 1320.5864 1339.9178 1340.6370 1345.7091 1350.5420 1358.5188 1364.8369 1397.6462 1416.0246 1419.5414 1421.4193 1429.0950 1481.4528 1488.2466 1492.9654 1498.4824 1499.2536 1502.7278 1503.6209 1511.2419 1514.0273 1541.3034 1547.7203 1574.0433 1598.1113 1642.2025 1666.7564 3012.6668 3019.5922 3021.6918 3025.5809 3038.1216 3040.1430 3054.1759 3064.2365 3071.3145 3084.9860 3093.3853 3094.7549 3095.8690 3105.5367 3223.0324 3573.7674 3712.8444 6.9035 8.7871 5.0545 4.9677 4.2078 5.6724 4.3346 2.4399 3.5822 2.1139 4.0032 6.2094 11.2748 6.4966 4.4461 1.6808 3.3349 1.7784 3.8105 1.8196 1.8013 2.0475 3.6453 7.4403 9.7987 3.3913 4.6906 5.8602 6.5232 5.8247 5.8539 5.6123 4.6224 5.8135 13.0261 1.3847 6.5855 3.2245 7.3222 7.4883 7.1814 8.5563 7.1415 6.5009 1.7914 2.2273 1.1901 8.6990 8.2635 6.7315 2.4352 1.4103 1.3864 1.5478 4.8410 1.4622 3.4978 3.0387 3.0938 3.4493 4.0891 2.2062 5.9562 2.1647 2.2414 6.2015 2.0576 2.3998 2.6027 1.3675 1.3874 4.8399 3.3315 1.7372 5.6324 1.1897 1.2545 1.4920 2.1789 2.8589 2.5095 1.4219 1.2962 1.3406 1.5127 3.8141 1.4530 1.5663 1.0477 1.0520 1.0402 1.0543 1.1140 1.0970 2.8713 1.9594 7.1640 7.5785 5.3276 1.3916 1.0647 1.0373 1.0374 1.0652 1.0628 1.0615 1.0953 1.0993 1.1013 1.1004 1.1003 1.1034 1.1006 1.1012 1.0911 1.0489 1.1024 0.0036 0.0075 0.0066 0.0077 0.0097 0.0159 0.0160 0.0109 0.0183 0.0141 0.0277 0.0616 0.1576 0.1345 0.1141 0.0531 0.1116 0.0627 0.1357 0.0710 0.0765 0.0890 0.1860 0.4134 0.6144 0.2270 0.3863 0.5051 0.6153 0.6104 0.6544 0.6485 0.6383 0.8889 2.2719 0.2546 1.2941 0.6610 1.8647 1.9943 2.0920 2.6110 2.3515 2.1724 0.6210 0.7870 0.4247 3.2043 3.1891 3.0249 1.1391 0.6643 0.6747 0.7869 2.5170 0.7952 1.9365 1.9315 1.9857 2.3359 2.7906 1.5878 4.3783 1.6263 1.7097 4.8346 1.6350 2.0033 2.2912 1.3161 1.3661 4.7947 3.3723 1.7850 5.9580 1.2598 1.3385 1.6033 2.3693 3.1377 2.8882 1.6798 1.5389 1.5959 1.8202 4.9319 1.8962 2.0570 1.3861 1.3932 1.3840 1.4044 1.4990 1.4816 4.0189 2.7654 10.4577 11.4038 8.4651 2.2777 5.6936 5.5726 5.5806 5.7450 5.7798 5.7803 6.0198 6.0813 6.1205 6.1703 6.2033 6.2263 6.2150 6.2572 6.6781 7.8931 8.9536 0.1372 0.5561 1.2926 1.5607 0.5438 1.4022 1.7697 0.1670 1.2138 0.0757 1.7144 1.1982 1.3737 4.9444 1.3543 1.1382 5.4272 7.2421 10.2837 17.3541 56.3365 30.8598 1.6837 5.5946 2.1268 0.1404 2.6545 0.3356 1.0907 6.1222 7.5180 8.0796 5.4313 5.5424 0.4721 22.3703 0.2827 4.6421 15.2889 37.5028 8.0291 6.3935 22.9586 6.9413 5.5574 1.0623 0.7666 19.0046 8.4117 3.7563 16.3662 2.7719 5.6995 1.8621 16.8385 20.8440 35.2528 1.9963 3.3984 147.2822 162.4590 19.4508 152.0294 52.5329 12.2709 101.9747 90.4002 9.8723 94.9919 22.5972 41.9544 373.0812 38.9791 20.4615 462.8966 8.2241 40.4648 55.6112 17.6264 74.6897 117.2877 7.0592 4.6086 4.7302 19.5590 75.4268 19.8750 11.1688 1.1641 3.6608 5.6873 7.5678 9.2162 12.9192 57.1508 79.1597 247.7091 338.4011 496.3331 305.3627 14.5498 21.1207 33.0912 31.9640 15.1109 33.4991 6.2526 1.2612 1.3220 20.4458 26.6020 36.6171 31.2398 39.6445 10.0538 136.0489 127.6635 -0.10 -0.01 0.19 0.10 -0.11 0.17 0.02 -0.05 0.09 -0.04 0.09 -0.08 -0.02 0.04 -0.16 0.04 0.08 -0.08 0.00 0.04 -0.18 0.00 0.01 0.00 -0.02 0.05 -0.10 0.02 0.05 -0.12 -0.02 -0.01 -0.02 -0.00 0.03 -0.05 0.06 -0.02 0.03 -0.05 -0.01 0.05 0.13 -0.02 -0.01 -0.12 -0.03 0.11 -0.01 0.02 -0.07 0.01 0.03 -0.08 -0.01 0.00 -0.04 0.00 -0.01 -0.01 0.01 0.01 -0.05 0.18 -0.04 0.02 -0.20 -0.06 0.18 0.01 -0.04 0.11 0.06 -0.04 0.08 0.04 -0.01 0.03 -0.08 -0.01 -0.01 0.00 -0.01 0.08 0.13 0.00 -0.06 0.15 -0.02 -0.01 -0.17 -0.01 0.06 -0.07 -0.05 0.16 0.02 0.00 -0.05 0.17 -0.04 0.02 0.23 -0.04 -0.01 0.19 -0.06 0.07 -0.16 -0.08 0.23 -0.26 -0.03 0.14 -0.25 -0.07 0.23 -0.02 -0.01 -0.06 -0.04 0.01 -0.08 0.00 -0.28 -0.16 -0.02 0.26 -0.07 0.02 -0.08 0.35 -0.01 0.02 -0.04 -0.03 0.02 -0.01 -0.05 0.02 -0.06 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.03 -0.16 0.00 0.01 -0.02 0.03 0.01 0.05 -0.02 -0.04 -0.05 0.07 0.10 0.07 0.00 -0.09 -0.04 -0.00 0.02 -0.04 -0.00 0.00 0.00 -0.01 0.01 -0.05 -0.00 -0.01 0.04 0.00 -0.01 0.05 0.08 0.16 0.19 -0.04 -0.14 -0.08 0.00 -0.03 0.04 0.02 0.01 0.03 0.04 -0.04 0.09 -0.03 -0.03 -0.07 -0.03 -0.02 -0.07 0.05 0.08 0.07 0.10 0.16 -0.00 0.02 -0.09 -0.03 0.03 -0.10 -0.02 0.01 -0.02 0.09 0.04 0.11 0.26 0.12 0.23 0.20 0.10 0.20 0.21 -0.05 -0.14 -0.09 -0.06 -0.13 -0.10 -0.02 -0.18 -0.07 0.01 0.01 0.01 0.00 0.02 -0.10 -0.04 0.10 0.10 0.05 -0.09 0.06 -0.02 0.03 -0.08 -0.02 -0.02 -0.05 0.04 -0.01 -0.10 -0.03 -0.14 0.05 -0.01 -0.06 0.18 0.00 -0.02 -0.07 0.01 -0.01 -0.07 -0.02 -0.08 0.08 0.02 0.01 -0.08 0.00 -0.02 -0.05 0.01 0.01 -0.00 0.01 -0.01 -0.06 0.03 0.11 0.03 -0.00 -0.00 -0.05 0.01 -0.01 -0.07 -0.01 -0.03 0.00 0.01 -0.00 -0.07 -0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.02 0.26 0.23 -0.03 -0.00 -0.02 0.00 0.01 0.01 0.01 0.02 -0.03 0.02 -0.04 0.05 0.02 -0.02 -0.05 0.02 -0.01 -0.05 -0.02 -0.00 0.02 0.14 0.18 -0.08 -0.01 0.01 -0.07 0.01 -0.02 -0.05 -0.01 -0.02 0.04 -0.16 0.20 0.34 0.01 0.32 0.24 0.05 0.40 0.26 -0.02 -0.03 -0.00 -0.04 0.01 -0.02 -0.03 0.00 -0.02 0.01 0.03 -0.14 0.02 0.01 -0.12 0.03 -0.03 -0.03 0.03 0.09 -0.01 -0.00 0.01 0.09 0.04 -0.13 0.04 0.10 -0.06 0.04 0.06 -0.08 0.04 -0.13 -0.03 -0.15 0.01 -0.03 -0.09 0.06 -0.08 0.03 -0.02 -0.05 -0.05 0.06 -0.01 0.03 0.01 -0.04 -0.05 -0.02 0.00 -0.08 0.04 0.04 -0.01 -0.05 0.01 -0.06 -0.09 0.12 0.05 0.03 -0.04 -0.01 0.00 -0.03 -0.05 0.04 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.03 -0.13 0.11 -0.00 -0.12 0.18 0.21 0.02 0.02 0.01 -0.01 0.03 -0.10 -0.03 -0.00 -0.07 0.05 0.00 -0.05 0.12 0.06 0.04 -0.09 -0.07 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Gaussian 16 23-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 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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 CONF12 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 2329.7751513434 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 -0.0508129238 0.000000 2.168714 0.000000 2.175942 2.176803 0.000000 6.429154 5.951111 6.836690 0.000000 5.438779 5.431783 6.515520 2.164856 0.000000 6.420189 6.884473 5.893538 5.512051 6.215737 0.000000 5.923988 5.994041 4.703079 6.188949 6.985909 2.170105 0.000000 6.342455 6.403514 6.346083 2.821570 3.905613 2.822564 4.063294 0.000000 5.393800 5.185522 6.065658 1.222475 1.238398 5.284998 5.970760 2.867150 0.000000 5.635856 5.872742 4.854057 5.264995 5.990445 1.226537 1.228671 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6.783063 0.000000 1.362110 1.366586 1.341962 5.834233 5.290403 5.827275 5.037218 5.723554 4.969035 4.872922 2.878979 4.358176 6.631070 6.611130 6.429491 7.586976 3.808893 3.779251 2.533229 1.498284 2.487705 7.788659 8.639850 0.000000 7.972688 8.279642 8.221540 3.822355 4.713828 3.804933 5.614722 2.048259 4.011103 4.472752 6.350575 3.302562 1.093472 2.464353 2.139110 2.914796 4.081631 4.325689 5.439155 6.079357 5.609501 2.718119 4.120553 7.553441 0.000000 7.384643 7.480849 7.872002 2.321274 3.193360 4.760477 6.194205 2.136753 2.592330 5.054337 5.240055 3.025259 1.096009 3.022373 2.178230 3.059269 3.202109 4.384328 4.580444 5.548747 5.450849 2.767332 4.540477 6.983175 1.751793 0.000000 7.097998 6.773457 6.432327 4.063733 5.603079 2.679970 3.090131 2.092613 4.405294 2.483689 6.051652 2.527322 3.406856 1.090469 4.532749 2.140771 3.778487 2.621463 4.805253 4.779613 3.844699 5.825224 2.722255 6.163251 3.510197 3.935862 0.000000 8.003672 8.047657 7.618158 4.593125 5.962172 2.535786 3.965489 2.104098 4.911270 3.116770 6.889164 3.176818 2.764447 1.095425 3.861460 2.181975 4.475227 3.548461 5.688458 5.839453 4.928795 4.881172 2.781120 7.285121 2.346109 3.491535 1.757045 0.000000 5.655214 6.412817 6.589462 3.507303 2.807011 4.412470 5.854167 2.831515 2.725218 4.667031 4.058937 2.808627 2.175059 4.253203 1.092604 5.036757 2.622043 3.850437 3.502733 4.413019 4.544434 2.150820 6.499013 5.655976 3.057157 2.546424 4.871744 4.562488 0.000000 6.412849 7.310477 6.985122 4.600075 4.464160 3.313355 5.182515 2.706633 4.077212 3.977949 5.417423 3.058815 2.145629 3.802444 1.094452 4.875880 3.619325 3.736685 4.555624 5.043784 4.699456 2.173292 6.132362 6.334343 2.473144 3.065710 4.457258 3.689379 1.756566 0.000000 8.052560 7.407683 7.766178 2.775129 4.865677 4.884080 5.460940 2.700923 3.738797 4.756748 6.112546 3.415794 3.337815 2.151675 4.806227 1.093516 3.986810 4.290812 5.217528 5.757224 5.344277 5.758730 2.174618 7.155566 3.526868 3.109569 2.483389 3.070595 5.075157 5.268059 0.000000 8.923323 8.635123 8.826010 3.526314 5.321512 4.855151 6.037149 2.758572 4.365807 5.161209 6.995896 3.972763 2.734260 2.168452 4.245722 1.094075 4.704654 4.962174 6.094761 6.717043 6.221471 4.861719 2.159955 8.196121 2.415609 2.563947 3.051937 2.534619 4.847107 4.705940 1.752748 0.000000 3.622606 3.723063 2.332492 5.835723 6.046771 3.664498 2.407313 4.564221 5.267435 2.559584 4.547181 3.413670 5.781439 5.019590 5.843754 6.253654 3.837953 2.125319 3.413009 2.135278 1.081035 7.351718 7.028179 2.682609 6.421177 6.432057 4.356034 5.467969 5.490294 5.442970 6.127116 7.011030 0.000000 8.067382 8.714122 9.076061 4.366865 3.924536 6.105739 7.868852 4.189459 4.104263 6.643378 6.091632 4.811451 2.786899 5.254144 2.179104 5.506003 4.704792 6.035846 5.765132 6.831425 6.931768 1.094070 6.890116 8.092912 3.084350 2.580408 6.193098 5.371179 2.514166 3.085854 5.680009 4.822150 7.889297 0.000000 7.698137 8.755539 8.800882 5.502681 4.739881 5.822650 7.682586 4.678019 4.945769 6.474143 6.309760 5.089783 3.478930 5.822838 2.174308 6.469083 5.096456 6.029912 5.929677 6.782095 6.819575 1.092384 7.810777 7.925483 3.722453 3.774656 6.659363 5.749265 2.481991 2.519101 6.763464 5.934543 7.654158 1.765389 0.000000 8.628243 9.416633 9.386650 5.315765 5.257882 5.382919 7.406028 4.134556 5.128479 6.200798 7.087963 4.987720 2.787766 4.928350 2.182238 5.395041 5.349473 5.988058 6.480153 7.275988 7.056820 1.094341 6.581264 8.599786 2.528695 3.120275 5.905215 4.679683 3.071153 2.533542 5.890556 4.714017 7.877979 1.769559 1.765910 0.000000 10.113057 9.732892 9.506295 5.658081 7.533984 4.904484 5.720052 4.165025 6.429643 5.242464 8.708799 5.233542 4.659415 2.787162 6.048329 2.181961 6.343907 5.643518 7.592097 7.794985 6.919411 6.796421 1.094448 9.209696 4.085960 4.895403 3.080133 2.592188 6.751415 6.112120 3.088510 2.528521 7.398708 7.015473 7.800332 6.434963 0.000000 9.373886 8.675142 8.550251 5.226774 7.229712 4.963701 5.133785 4.147161 6.031554 4.872374 8.030180 4.844515 5.056153 2.793244 6.477125 2.181316 5.847313 5.086530 6.923774 7.003279 6.163961 7.485867 1.094406 8.314965 4.846270 5.214376 2.537016 3.142321 6.938821 6.581768 2.534674 3.077534 6.589344 7.647845 8.471586 7.362334 1.766778 0.000000 10.383892 9.700294 9.836996 5.211551 7.297978 6.088261 6.660410 4.658041 6.221375 6.184022 8.620391 5.613953 5.112242 3.483413 6.631109 2.176070 6.430944 6.223029 7.662814 8.032697 7.374938 7.341361 1.092555 9.414153 4.768500 4.981869 3.729425 3.785148 7.173610 6.947765 2.522260 2.494681 7.962914 7.308584 8.406494 7.123695 1.766555 1.766004 0.000000 2.469320 2.279625 3.855629 4.804228 3.605709 6.907559 6.725298 5.764638 3.806271 6.180327 1.005363 4.565741 6.246891 6.926348 5.970299 7.570603 3.339653 4.778215 2.058520 2.634907 4.004019 7.052380 8.862203 2.529678 7.318128 6.241862 6.797330 7.737851 4.976676 6.275235 6.958706 7.932954 4.717324 7.041843 7.167269 8.029964 9.550973 8.772026 9.449306 0.000000 3.848155 3.849595 5.209712 3.583512 1.955706 6.678633 6.983440 4.960704 2.513736 6.184429 1.008716 4.043768 5.107384 6.242124 4.836008 6.708987 2.636389 4.756085 2.045194 3.325656 4.471664 5.727047 8.126706 3.881966 6.200677 4.909178 6.373564 7.052967 3.823278 5.389473 6.107565 6.865454 5.419754 5.542785 5.910041 6.736009 8.804045 8.239071 8.627280 1.737940 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:4.3614,-.4435,.8582;4.3315,-.1005,-1.283;4.2622,1.5891,.0878;-1.325,-1.8836,-1.7734;-.0619,-3.2297,-.6424;-1.343,2.3697,1.7327;.0654,3.6311,.6676;-1.9124,.1241,.1202;-.4444,-2.0932,-.9518;-.4214,2.5366,.9407;2.357,-2.1034,-.5665;-.5501,.177,.0366;-2.6376,-1.0081,.7146;-2.7445,1.1996,-.4329;-1.9697,-1.5934,1.9628;-3.628,.7144,-1.5901;.2285,-.953,-.3362;.1861,1.3564,.3161;1.6524,-.979,-.3184;2.3063,.267,-.0949;1.5691,1.3973,.1937;-2.8504,-2.6695,2.6031;-4.444,1.8675,-2.1808;3.8026,.3429,-.1034;-3.6083,-.601,1.0109;-2.8454,-1.7929,-.0217;-2.0944,1.989,-.8115;-3.3507,1.64,.3662;-.9988,-2.0293,1.7157;-1.7815,-.7784,2.6686;-2.9897,.2599,-2.3529;-4.3035,-.0724,-1.2413;2.0735,2.329,.4083;-3.0323,-3.4951,1.9087;-2.3724,-3.084,3.4936;-3.8208,-2.2632,2.9047;-5.094,2.3222,-1.4268;-3.7927,2.6537,-2.5751;-5.0773,1.5188,-3;3.3534,-2.0746,-.6977;1.8789,-2.9905,-.6108; 0.3145277 0.1728672 0.1411363 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= 1.32D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.08D-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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29508886791 -1325.29508887 1 1.320550386535e+03 -7.766886439652e+03 2.791316625830e+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. PT272.400S 2023-02-23T20:46:01.000 -24.74016 -24.73425 -24.73273 -19.18482 -19.18356 -19.16911 -19.16857 -14.57861 -14.56584 -14.37384 -14.36460 -10.45696 -10.29556 -10.28336 -10.26317 -10.25320 -10.23690 -10.23333 -10.22422 -10.22224 -10.18604 -10.18114 -10.17410 -10.17184 -1.34193 -1.26123 -1.25755 -1.24843 -1.24722 -1.08576 -1.07235 -0.99652 -0.98331 -0.90662 -0.85671 -0.83724 -0.81114 -0.79329 -0.75078 -0.74190 -0.72562 -0.71451 -0.68575 -0.65524 -0.63632 -0.62660 -0.61905 -0.61537 -0.61180 -0.60233 -0.58821 -0.57046 -0.56765 -0.55845 -0.54940 -0.54735 -0.53862 -0.52971 -0.51508 -0.50872 -0.49884 -0.49632 -0.49122 -0.48092 -0.47476 -0.46436 -0.45877 -0.44994 -0.44552 -0.43964 -0.43239 -0.42914 -0.42210 -0.41444 -0.40344 -0.38587 -0.37757 -0.37653 -0.36652 -0.36323 -0.36048 -0.35037 -0.34445 -0.34419 -0.33655 -0.32808 -0.32755 -0.31423 -0.30887 -0.26691 -0.24231 -0.11740 -0.10329 -0.05640 -0.03638 -0.01001 -0.00227 0.00708 0.01245 0.01971 0.02401 0.02509 0.03030 0.03738 0.04610 0.04711 0.05212 0.05385 0.05612 0.05832 0.06143 0.06825 0.07296 0.07480 0.07965 0.08234 0.08888 0.09152 0.09283 0.09642 0.09890 0.10436 0.10736 0.11202 0.11602 0.11818 0.12605 0.12918 0.13133 0.13540 0.13621 0.13950 0.14468 0.14626 0.14894 0.15274 0.15591 0.15800 0.15946 0.16255 0.16607 0.17007 0.17272 0.17522 0.18001 0.18284 0.18573 0.18937 0.19040 0.19104 0.19694 0.19935 0.20120 0.20156 0.20616 0.21097 0.21200 0.21533 0.21668 0.22115 0.22255 0.22474 0.23223 0.23668 0.23809 0.23956 0.24248 0.24611 0.24958 0.25405 0.25502 0.25925 0.26344 0.26781 0.27101 0.27243 0.27896 0.28004 0.28340 0.28437 0.28988 0.29456 0.29698 0.30153 0.30616 0.30995 0.31121 0.31649 0.32307 0.32513 0.32857 0.33204 0.33452 0.34057 0.34228 0.34584 0.35050 0.35475 0.35822 0.35947 0.36824 0.37016 0.37369 0.37765 0.37971 0.38720 0.39197 0.39499 0.39934 0.40406 0.40648 0.40735 0.41700 0.41945 0.42369 0.42533 0.42802 0.43331 0.44416 0.44699 0.44985 0.45697 0.45782 0.46330 0.47291 0.47590 0.47866 0.48356 0.49239 0.49459 0.50554 0.50760 0.51311 0.53224 0.53659 0.54607 0.55140 0.55739 0.56234 0.56901 0.57962 0.58272 0.59154 0.59863 0.60797 0.61487 0.62009 0.62914 0.63939 0.64276 0.64840 0.65284 0.65794 0.66340 0.66618 0.67214 0.67825 0.68523 0.68760 0.69360 0.69774 0.70146 0.71130 0.71640 0.72049 0.72387 0.72919 0.73721 0.74092 0.74431 0.74962 0.75371 0.75995 0.76808 0.77356 0.77749 0.78975 0.79381 0.79720 0.82278 0.82939 0.83831 0.84849 0.86445 0.87795 0.88392 0.89174 0.89816 0.91115 0.91432 0.92030 0.92812 0.93150 0.94748 0.95089 0.95729 0.97079 0.97427 0.98912 0.99117 1.00003 1.00498 1.01441 1.03772 1.04378 1.05540 1.06230 1.07257 1.07721 1.09505 1.11199 1.12126 1.14028 1.14927 1.15789 1.16954 1.17910 1.18772 1.19252 1.19718 1.20174 1.21511 1.22314 1.22840 1.23499 1.24284 1.25171 1.25372 1.26561 1.26832 1.28398 1.29365 1.31372 1.32042 1.33471 1.34964 1.35926 1.37222 1.37553 1.39079 1.39941 1.41370 1.42374 1.42742 1.43509 1.44104 1.44176 1.44904 1.45337 1.46870 1.47371 1.48218 1.49089 1.49161 1.50724 1.51300 1.51978 1.52344 1.53103 1.53547 1.54687 1.54828 1.55850 1.56673 1.57120 1.57876 1.58055 1.58982 1.59691 1.60251 1.60946 1.61306 1.62258 1.62501 1.63426 1.63842 1.64528 1.66206 1.66685 1.68169 1.69248 1.69988 1.70328 1.71191 1.71992 1.72662 1.73341 1.74511 1.75097 1.75803 1.76378 1.77400 1.77591 1.79552 1.80125 1.80751 1.81926 1.82562 1.83426 1.84386 1.85548 1.87227 1.88091 1.88323 1.88957 1.89770 1.92236 1.93251 1.93813 1.95328 1.95744 1.96559 1.97371 2.00810 2.02440 2.03035 2.05120 2.05892 2.07859 2.10454 2.10716 2.12006 2.13115 2.13727 2.14337 2.14727 2.15790 2.18244 2.18632 2.19342 2.19977 2.20681 2.23572 2.24091 2.24272 2.27252 2.29838 2.31193 2.31651 2.32455 2.33809 2.34685 2.35239 2.35776 2.36842 2.38495 2.41147 2.43141 2.43834 2.44770 2.46288 2.46837 2.47735 2.49627 2.51046 2.52118 2.52489 2.52821 2.54198 2.55059 2.55825 2.56940 2.57841 2.58484 2.60516 2.61697 2.62250 2.63852 2.64635 2.65262 2.66926 2.67269 2.67936 2.69683 2.70519 2.71375 2.73034 2.73887 2.74769 2.75904 2.76786 2.78044 2.79297 2.80371 2.81358 2.81864 2.82339 2.83241 2.84064 2.84662 2.85747 2.87569 2.88448 2.88578 2.89825 2.91510 2.92044 2.92424 2.94053 2.95005 2.96122 2.97355 2.98712 3.02022 3.02699 3.04652 3.05256 3.09689 3.10239 3.11691 3.13324 3.13766 3.16018 3.17794 3.20236 3.22560 3.26206 3.28536 3.29722 3.33429 3.35461 3.35724 3.37351 3.38746 3.41341 3.42995 3.44755 3.50390 3.53884 3.54754 3.56781 3.62361 3.63958 3.67504 3.69180 3.72110 3.72450 3.73176 3.74806 3.74988 3.75936 3.76548 3.77547 3.78334 3.79306 3.79540 3.80141 3.80988 3.81759 3.82601 3.82980 3.85609 3.86725 3.88441 3.89813 3.91366 3.93085 3.93427 3.97181 4.04440 4.09241 4.09994 4.12402 4.14527 4.15159 4.16021 4.19405 4.27704 4.28794 4.52727 4.53799 4.62306 4.72492 4.74119 4.76377 4.81604 4.85900 4.87724 4.93385 5.00764 5.06004 5.07204 5.07654 5.10153 5.11385 5.12618 5.15092 5.22542 5.22636 5.70014 5.72815 6.24086 6.24959 6.30045 6.34301 6.34943 6.36777 6.39681 6.42717 6.47968 6.68058 6.75643 23.47514 23.61254 23.84692 23.85557 23.87393 23.90072 23.91625 23.93945 23.95545 23.97051 23.97757 23.99641 24.11531 35.38951 35.41201 35.62093 35.67154 49.88212 49.89498 49.97892 49.98434 66.73314 66.75623 66.82485 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 -0.066876 -0.076651 -0.122482 0.058510 0.004616 0.051812 0.041095 0.771295 -0.283623 -0.295935 -0.374307 -0.169444 -0.479432 -0.184698 -0.071922 -0.054321 -0.284134 -0.316357 -0.106396 -0.495190 -0.652138 -0.603145 -0.604708 1.361671 0.160840 0.173172 0.170932 0.180020 0.178473 0.165930 0.171150 0.139464 0.183068 0.145559 0.147036 0.140264 0.139110 0.139593 0.147804 0.279297 0.291050 -0.00000 -0.9105 -2.5350 -0.2780 2.7079 -135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714 10.2235 -10.6159 0.3923 -5.5103 -1.2924 -8.8714 3.3125 -38.8287 0.9172 52.6884 -16.9315 -6.2249 21.7859 -1.5946 -10.5004 25.8305 -5825.9079 -3133.9412 -1387.8845 -65.9424 -22.6717 -35.3895 -35.4946 -0.9432 10.4141 -1383.3906 -1208.5566 -736.3633 18.9471 -15.0478 13.0773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-23T00:00:00.000 0 Wavefunction prodiamine CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.2950889 RMSD=4.712e-09 Dipole=0.343513,-1.0004647,-0.1267595 Quadrupole=7.728122,-10.9405527,3.2124307,3.2706397,0.7529837,3.8926297 PG=C01 [X(C13H17F3N4O4)] 0 -4.1076726864 -0.0873874418 -1.3888678181 0 -4.3067254068 -0.3304239342 0.7569730601 0 -4.0895760459 1.6613113569 -0.094090238 0 1.2631126495 -2.3468903859 1.3283608461 0 0.1269860458 -3.3034977302 -0.2466690702 0 1.6602389916 2.6864530674 -0.8830752064 0 0.1471010218 3.6584207857 0.3314398618 0 2.0516281347 0.0756127511 0.1155207577 0 0.4752609054 -2.302979279 0.394655254 0 0.6593615161 2.6628071737 -0.1744997369 0 -2.2688195495 -2.1265777477 -0.2650479284 0 0.6883215537 0.1446350397 0.0697707361 0 2.8352362883 -0.8774431741 -0.683735031 0 2.8208042723 0.9389126582 1.0200006689 0 2.3041569571 -1.0875972064 -2.1051639293 0 3.5749556865 0.1358800599 2.0885229089 0 -0.1268318522 -1.0202107305 0.0427525431 0 -0.0126301737 1.3771921834 0.0437083473 0 -1.5406223707 -0.9982504259 -0.1277108642 0 -2.1656921787 0.2809918388 -0.0737303701 0 -1.4007786866 1.4249030383 0.0297039656 0 3.2473052276 -1.9789525369 -2.9173767007 0 4.3242034653 1.0642627936 3.0482810532 0 -3.6542779007 0.3962500802 -0.1989635102 0 3.8324259923 -0.4350091723 -0.7581998621 0 2.9623023215 -1.836387684 -0.1684540608 0 2.1346714431 1.6172486139 1.5281396828 0 3.5094559554 1.5586993231 0.4355530268 0 1.3119479413 -1.5446786571 -2.085616809 0 2.193334932 -0.1083144529 -2.5811346838 0 2.8582647689 -0.486839106 2.6310661295 0 4.283164129 -0.548674829 1.6122607846 0 -1.878463158 2.3946505503 0.0230054868 0 3.3530708837 -2.9651969866 -2.4557217632 0 2.8668853511 -2.1258999127 -3.9307815992 0 4.2447144555 -1.5357798423 -2.9970885359 0 5.0515341703 1.684583326 2.5153570041 0 3.6352532465 1.7354468917 3.5703764889 0 4.8659075266 0.4905878964 3.8040126014 0 -3.2734598854 -2.104352301 -0.2341020722 0 -1.7990303229 -3.0070287653 -0.4120571053 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:-4.1077,-.0874,-1.3889;-4.3067,-.3304,.757;-4.0896,1.6613,-.0941;1.2631,-2.3469,1.3284;.127,-3.3035,-.2467;1.6602,2.6865,-.8831;.1471,3.6584,.3314;2.0516,.0756,.1155;.4753,-2.303,.3947;.6594,2.6628,-.1745;-2.2688,-2.1266,-.265;.6883,.1446,.0698;2.8352,-.8774,-.6837;2.8208,.9389,1.02;2.3042,-1.0876,-2.1052;3.575,.1359,2.0885;-.1268,-1.0202,.0428;-.0126,1.3772,.0437;-1.5406,-.9982,-.1277;-2.1657,.281,-.0737;-1.4008,1.4249,.0297;3.2473,-1.979,-2.9174;4.3242,1.0643,3.0483;-3.6543,.3962,-.199;3.8324,-.435,-.7582;2.9623,-1.8364,-.1685;2.1347,1.6172,1.5281;3.5095,1.5587,.4356;1.3119,-1.5447,-2.0856;2.1933,-.1083,-2.5811;2.8583,-.4868,2.6311;4.2832,-.5487,1.6123;-1.8785,2.3947,.023;3.3531,-2.9652,-2.4557;2.8669,-2.1259,-3.9308;4.2447,-1.5358,-2.9971;5.0515,1.6846,2.5154;3.6353,1.7354,3.5704;4.8659,.4906,3.804;-3.2735,-2.1044,-.2341;-1.799,-3.007,-.4121; 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 CONF12 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 2329.7751513434 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 -0.0508129238 0.000000 2.168714 0.000000 2.175942 2.176803 0.000000 6.429154 5.951111 6.836690 0.000000 5.438779 5.431783 6.515520 2.164856 0.000000 6.420189 6.884473 5.893538 5.512051 6.215737 0.000000 5.923988 5.994041 4.703079 6.188949 6.985909 2.170105 0.000000 6.342455 6.403514 6.346083 2.821570 3.905613 2.822564 4.063294 0.000000 5.393800 5.185522 6.065658 1.222475 1.238398 5.284998 5.970760 2.867150 0.000000 5.635856 5.872742 4.854057 5.264995 5.990445 1.226537 1.228671 2.952303 5.001686 0.000000 2.966926 2.902371 4.206244 3.880984 2.669338 6.243775 6.297514 4.864231 2.827774 5.614326 0.000000 5.018269 5.064427 5.015522 2.849936 3.507827 2.883293 3.564840 1.365819 2.478258 2.530158 3.743687 0.000000 7.023203 7.306332 7.399053 2.946078 3.662156 3.757887 5.369424 1.470091 2.960500 4.186541 5.271340 2.494325 0.000000 7.406736 7.244452 7.036790 3.649382 5.182582 2.832403 3.875375 1.467993 4.049999 3.011723 6.078886 2.466028 2.490396 0.000000 6.528787 7.243542 7.244359 3.802458 3.619985 4.018904 5.754530 2.519577 3.327328 4.527510 5.037621 2.976518 1.531884 3.760362 0.000000 8.435928 8.006957 8.113926 3.476581 5.401012 4.359124 5.219753 2.493371 4.292474 4.472954 6.693857 3.522512 3.042930 1.534713 4.549597 0.000000 4.332065 4.296211 4.786714 2.311885 2.315510 4.217835 4.695527 2.439634 1.460084 3.772257 2.430412 1.421995 3.053197 3.671749 3.244656 4.384627 0.000000 4.578934 4.675891 4.089156 4.140850 4.691766 2.317668 2.304844 2.441399 3.728923 1.466967 4.178771 1.418171 3.704443 3.028793 4.007536 4.311948 2.400122 0.000000 3.001655 2.979930 3.683960 3.435099 2.847672 4.938940 4.974316 3.757207 2.457431 4.271471 1.349909 2.512643 4.412697 4.908348 4.324423 5.689208 1.424199 2.829642 0.000000 2.374148 2.376535 2.367916 4.541842 4.258503 4.591191 4.113417 4.226557 3.724369 3.696502 2.417360 2.860871 5.169464 5.147257 5.096990 6.136076 2.421497 2.418909 1.424811 0.000000 3.409786 3.471976 2.702008 4.796796 4.976768 3.434313 2.734150 3.707703 4.189251 2.412112 3.667886 2.450517 4.873768 4.363329 4.959523 5.536989 2.757117 1.389039 2.432285 1.379973 0.000000 7.746616 8.560483 8.663273 4.700924 4.315494 5.331339 7.207361 3.853485 4.331141 5.980532 6.122440 4.470019 2.524337 4.919226 1.530925 5.444162 4.589810 5.537049 5.627456 6.518759 6.471182 0.000000 9.597454 9.038151 9.001258 4.895342 6.895699 5.018343 5.617746 3.839676 5.761459 5.135438 8.039127 4.789246 4.462644 2.527814 5.938778 1.531144 5.761072 5.285216 6.981194 7.244254 6.482074 6.783063 0.000000 1.362110 1.366586 1.341962 5.834233 5.290403 5.827275 5.037218 5.723554 4.969035 4.872922 2.878979 4.358176 6.631070 6.611130 6.429491 7.586976 3.808893 3.779251 2.533229 1.498284 2.487705 7.788659 8.639850 0.000000 7.972688 8.279642 8.221540 3.822355 4.713828 3.804933 5.614722 2.048259 4.011103 4.472752 6.350575 3.302562 1.093472 2.464353 2.139110 2.914796 4.081631 4.325689 5.439155 6.079357 5.609501 2.718119 4.120553 7.553441 0.000000 7.384643 7.480849 7.872002 2.321274 3.193360 4.760477 6.194205 2.136753 2.592330 5.054337 5.240055 3.025259 1.096009 3.022373 2.178230 3.059269 3.202109 4.384328 4.580444 5.548747 5.450849 2.767332 4.540477 6.983175 1.751793 0.000000 7.097998 6.773457 6.432327 4.063733 5.603079 2.679970 3.090131 2.092613 4.405294 2.483689 6.051652 2.527322 3.406856 1.090469 4.532749 2.140771 3.778487 2.621463 4.805253 4.779613 3.844699 5.825224 2.722255 6.163251 3.510197 3.935862 0.000000 8.003672 8.047657 7.618158 4.593125 5.962172 2.535786 3.965489 2.104098 4.911270 3.116770 6.889164 3.176818 2.764447 1.095425 3.861460 2.181975 4.475227 3.548461 5.688458 5.839453 4.928795 4.881172 2.781120 7.285121 2.346109 3.491535 1.757045 0.000000 5.655214 6.412817 6.589462 3.507303 2.807011 4.412470 5.854167 2.831515 2.725218 4.667031 4.058937 2.808627 2.175059 4.253203 1.092604 5.036757 2.622043 3.850437 3.502733 4.413019 4.544434 2.150820 6.499013 5.655976 3.057157 2.546424 4.871744 4.562488 0.000000 6.412849 7.310477 6.985122 4.600075 4.464160 3.313355 5.182515 2.706633 4.077212 3.977949 5.417423 3.058815 2.145629 3.802444 1.094452 4.875880 3.619325 3.736685 4.555624 5.043784 4.699456 2.173292 6.132362 6.334343 2.473144 3.065710 4.457258 3.689379 1.756566 0.000000 8.052560 7.407683 7.766178 2.775129 4.865677 4.884080 5.460940 2.700923 3.738797 4.756748 6.112546 3.415794 3.337815 2.151675 4.806227 1.093516 3.986810 4.290812 5.217528 5.757224 5.344277 5.758730 2.174618 7.155566 3.526868 3.109569 2.483389 3.070595 5.075157 5.268059 0.000000 8.923323 8.635123 8.826010 3.526314 5.321512 4.855151 6.037149 2.758572 4.365807 5.161209 6.995896 3.972763 2.734260 2.168452 4.245722 1.094075 4.704654 4.962174 6.094761 6.717043 6.221471 4.861719 2.159955 8.196121 2.415609 2.563947 3.051937 2.534619 4.847107 4.705940 1.752748 0.000000 3.622606 3.723063 2.332492 5.835723 6.046771 3.664498 2.407313 4.564221 5.267435 2.559584 4.547181 3.413670 5.781439 5.019590 5.843754 6.253654 3.837953 2.125319 3.413009 2.135278 1.081035 7.351718 7.028179 2.682609 6.421177 6.432057 4.356034 5.467969 5.490294 5.442970 6.127116 7.011030 0.000000 8.067382 8.714122 9.076061 4.366865 3.924536 6.105739 7.868852 4.189459 4.104263 6.643378 6.091632 4.811451 2.786899 5.254144 2.179104 5.506003 4.704792 6.035846 5.765132 6.831425 6.931768 1.094070 6.890116 8.092912 3.084350 2.580408 6.193098 5.371179 2.514166 3.085854 5.680009 4.822150 7.889297 0.000000 7.698137 8.755539 8.800882 5.502681 4.739881 5.822650 7.682586 4.678019 4.945769 6.474143 6.309760 5.089783 3.478930 5.822838 2.174308 6.469083 5.096456 6.029912 5.929677 6.782095 6.819575 1.092384 7.810777 7.925483 3.722453 3.774656 6.659363 5.749265 2.481991 2.519101 6.763464 5.934543 7.654158 1.765389 0.000000 8.628243 9.416633 9.386650 5.315765 5.257882 5.382919 7.406028 4.134556 5.128479 6.200798 7.087963 4.987720 2.787766 4.928350 2.182238 5.395041 5.349473 5.988058 6.480153 7.275988 7.056820 1.094341 6.581264 8.599786 2.528695 3.120275 5.905215 4.679683 3.071153 2.533542 5.890556 4.714017 7.877979 1.769559 1.765910 0.000000 10.113057 9.732892 9.506295 5.658081 7.533984 4.904484 5.720052 4.165025 6.429643 5.242464 8.708799 5.233542 4.659415 2.787162 6.048329 2.181961 6.343907 5.643518 7.592097 7.794985 6.919411 6.796421 1.094448 9.209696 4.085960 4.895403 3.080133 2.592188 6.751415 6.112120 3.088510 2.528521 7.398708 7.015473 7.800332 6.434963 0.000000 9.373886 8.675142 8.550251 5.226774 7.229712 4.963701 5.133785 4.147161 6.031554 4.872374 8.030180 4.844515 5.056153 2.793244 6.477125 2.181316 5.847313 5.086530 6.923774 7.003279 6.163961 7.485867 1.094406 8.314965 4.846270 5.214376 2.537016 3.142321 6.938821 6.581768 2.534674 3.077534 6.589344 7.647845 8.471586 7.362334 1.766778 0.000000 10.383892 9.700294 9.836996 5.211551 7.297978 6.088261 6.660410 4.658041 6.221375 6.184022 8.620391 5.613953 5.112242 3.483413 6.631109 2.176070 6.430944 6.223029 7.662814 8.032697 7.374938 7.341361 1.092555 9.414153 4.768500 4.981869 3.729425 3.785148 7.173610 6.947765 2.522260 2.494681 7.962914 7.308584 8.406494 7.123695 1.766555 1.766004 0.000000 2.469320 2.279625 3.855629 4.804228 3.605709 6.907559 6.725298 5.764638 3.806271 6.180327 1.005363 4.565741 6.246891 6.926348 5.970299 7.570603 3.339653 4.778215 2.058520 2.634907 4.004019 7.052380 8.862203 2.529678 7.318128 6.241862 6.797330 7.737851 4.976676 6.275235 6.958706 7.932954 4.717324 7.041843 7.167269 8.029964 9.550973 8.772026 9.449306 0.000000 3.848155 3.849595 5.209712 3.583512 1.955706 6.678633 6.983440 4.960704 2.513736 6.184429 1.008716 4.043768 5.107384 6.242124 4.836008 6.708987 2.636389 4.756085 2.045194 3.325656 4.471664 5.727047 8.126706 3.881966 6.200677 4.909178 6.373564 7.052967 3.823278 5.389473 6.107565 6.865454 5.419754 5.542785 5.910041 6.736009 8.804045 8.239071 8.627280 1.737940 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:4.3614,-.4435,.8582;4.3315,-.1005,-1.283;4.2622,1.5891,.0878;-1.325,-1.8836,-1.7734;-.0619,-3.2297,-.6424;-1.343,2.3697,1.7327;.0654,3.6311,.6676;-1.9124,.1241,.1202;-.4444,-2.0932,-.9518;-.4214,2.5366,.9407;2.357,-2.1034,-.5665;-.5501,.177,.0366;-2.6376,-1.0081,.7146;-2.7445,1.1996,-.4329;-1.9697,-1.5934,1.9628;-3.628,.7144,-1.5901;.2285,-.953,-.3362;.1861,1.3564,.3161;1.6524,-.979,-.3184;2.3063,.267,-.0949;1.5691,1.3973,.1937;-2.8504,-2.6695,2.6031;-4.444,1.8675,-2.1808;3.8026,.3429,-.1034;-3.6083,-.601,1.0109;-2.8454,-1.7929,-.0217;-2.0944,1.989,-.8115;-3.3507,1.64,.3662;-.9988,-2.0293,1.7157;-1.7815,-.7784,2.6686;-2.9897,.2599,-2.3529;-4.3035,-.0724,-1.2413;2.0735,2.329,.4083;-3.0323,-3.4951,1.9087;-2.3724,-3.084,3.4936;-3.8208,-2.2632,2.9047;-5.094,2.3222,-1.4268;-3.7927,2.6537,-2.5751;-5.0773,1.5188,-3;3.3534,-2.0746,-.6977;1.8789,-2.9905,-.6108; 0.3145277 0.1728672 0.1411363 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= 1.32D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.08D-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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29508886792 -1325.29508887 1 1.320550386535e+03 -7.766886439652e+03 2.791316625830e+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 2.6327 470.95 0.0236 0.000 91 92 0.69997 -1325.19834067 2 Singlet-A 3.0381 408.10 0.0278 0.000 91 93 0.68975 3 Singlet-A 3.3210 373.34 0.0579 0.000 90 92 0.67697 4 Singlet-A 3.6912 335.89 0.0540 0.000 88 93 -0.28111 89 93 0.34998 90 93 0.50909 5 Singlet-A 3.8458 322.39 0.0015 0.000 83 92 0.17185 84 92 -0.10937 85 92 0.12188 87 92 0.26791 88 92 0.33181 89 92 0.45779 90 92 0.14547 6 Singlet-A 4.1894 295.95 0.0564 0.000 88 93 0.29939 89 93 -0.39712 90 93 0.40161 91 94 -0.24400 7 Singlet-A 4.4173 280.68 0.0395 0.000 84 93 0.10680 85 93 -0.18141 87 93 0.42782 88 93 -0.27930 89 93 -0.12578 91 94 -0.31523 91 95 0.14326 8 Singlet-A 4.4400 279.24 0.0071 0.000 83 92 0.37051 84 92 0.48883 87 92 -0.22966 87 93 0.10449 88 92 0.12025 9 Singlet-A 4.5295 273.73 0.2017 0.000 85 93 -0.14339 87 93 0.29024 89 93 -0.17257 90 93 0.19461 91 94 0.51695 91 95 -0.11656 10 Singlet-A 4.6870 264.53 0.0118 0.000 87 92 -0.19268 88 92 -0.43266 89 92 0.48963 PT15707.300S 2023-02-23T21:18:47.000 -24.74016 -24.73425 -24.73273 -19.18482 -19.18356 -19.16911 -19.16857 -14.57861 -14.56584 -14.37384 -14.36460 -10.45696 -10.29556 -10.28336 -10.26317 -10.25320 -10.23690 -10.23333 -10.22422 -10.22224 -10.18604 -10.18114 -10.17410 -10.17184 -1.34193 -1.26123 -1.25755 -1.24843 -1.24722 -1.08576 -1.07235 -0.99652 -0.98331 -0.90662 -0.85671 -0.83724 -0.81114 -0.79329 -0.75078 -0.74190 -0.72562 -0.71451 -0.68575 -0.65524 -0.63632 -0.62660 -0.61905 -0.61537 -0.61180 -0.60233 -0.58821 -0.57046 -0.56765 -0.55845 -0.54940 -0.54735 -0.53862 -0.52971 -0.51508 -0.50872 -0.49884 -0.49632 -0.49122 -0.48092 -0.47476 -0.46436 -0.45877 -0.44994 -0.44552 -0.43964 -0.43239 -0.42914 -0.42210 -0.41444 -0.40344 -0.38587 -0.37757 -0.37653 -0.36652 -0.36323 -0.36048 -0.35037 -0.34445 -0.34419 -0.33655 -0.32808 -0.32755 -0.31423 -0.30887 -0.26691 -0.24231 -0.11740 -0.10329 -0.05640 -0.03638 -0.01001 -0.00227 0.00708 0.01245 0.01971 0.02401 0.02509 0.03030 0.03738 0.04610 0.04711 0.05212 0.05385 0.05612 0.05832 0.06143 0.06825 0.07296 0.07480 0.07965 0.08234 0.08888 0.09152 0.09283 0.09642 0.09890 0.10436 0.10736 0.11202 0.11602 0.11818 0.12605 0.12918 0.13133 0.13540 0.13621 0.13950 0.14468 0.14626 0.14894 0.15274 0.15591 0.15800 0.15946 0.16255 0.16607 0.17007 0.17272 0.17522 0.18001 0.18284 0.18573 0.18937 0.19040 0.19104 0.19694 0.19935 0.20120 0.20156 0.20616 0.21097 0.21200 0.21533 0.21668 0.22115 0.22255 0.22474 0.23223 0.23668 0.23809 0.23956 0.24248 0.24611 0.24958 0.25405 0.25502 0.25925 0.26344 0.26781 0.27101 0.27243 0.27896 0.28004 0.28340 0.28437 0.28988 0.29456 0.29698 0.30153 0.30616 0.30995 0.31121 0.31649 0.32307 0.32513 0.32857 0.33204 0.33452 0.34057 0.34228 0.34584 0.35050 0.35475 0.35822 0.35947 0.36824 0.37016 0.37369 0.37765 0.37971 0.38720 0.39197 0.39499 0.39934 0.40406 0.40648 0.40735 0.41700 0.41945 0.42369 0.42533 0.42802 0.43331 0.44416 0.44699 0.44985 0.45697 0.45782 0.46330 0.47291 0.47590 0.47866 0.48356 0.49239 0.49459 0.50554 0.50760 0.51311 0.53224 0.53659 0.54607 0.55140 0.55739 0.56234 0.56901 0.57962 0.58272 0.59154 0.59863 0.60797 0.61487 0.62009 0.62914 0.63939 0.64276 0.64840 0.65284 0.65794 0.66340 0.66618 0.67214 0.67825 0.68523 0.68760 0.69360 0.69774 0.70146 0.71130 0.71640 0.72049 0.72387 0.72919 0.73721 0.74092 0.74431 0.74962 0.75371 0.75995 0.76808 0.77356 0.77749 0.78975 0.79381 0.79720 0.82278 0.82939 0.83831 0.84849 0.86445 0.87795 0.88392 0.89174 0.89816 0.91115 0.91432 0.92030 0.92812 0.93150 0.94748 0.95089 0.95729 0.97079 0.97427 0.98912 0.99117 1.00003 1.00498 1.01441 1.03772 1.04378 1.05540 1.06230 1.07257 1.07721 1.09505 1.11199 1.12126 1.14028 1.14927 1.15789 1.16954 1.17910 1.18772 1.19252 1.19718 1.20174 1.21511 1.22314 1.22840 1.23499 1.24284 1.25171 1.25372 1.26561 1.26832 1.28398 1.29365 1.31372 1.32042 1.33471 1.34964 1.35926 1.37222 1.37553 1.39079 1.39941 1.41370 1.42374 1.42742 1.43509 1.44104 1.44176 1.44904 1.45337 1.46870 1.47371 1.48218 1.49089 1.49161 1.50724 1.51300 1.51978 1.52344 1.53103 1.53547 1.54687 1.54828 1.55850 1.56673 1.57120 1.57876 1.58055 1.58982 1.59691 1.60251 1.60946 1.61306 1.62258 1.62501 1.63426 1.63842 1.64528 1.66206 1.66685 1.68169 1.69248 1.69988 1.70328 1.71191 1.71992 1.72662 1.73341 1.74511 1.75097 1.75803 1.76378 1.77400 1.77591 1.79552 1.80125 1.80751 1.81926 1.82562 1.83426 1.84386 1.85548 1.87227 1.88091 1.88323 1.88957 1.89770 1.92236 1.93251 1.93813 1.95328 1.95744 1.96559 1.97371 2.00810 2.02440 2.03035 2.05120 2.05892 2.07859 2.10454 2.10716 2.12006 2.13115 2.13727 2.14337 2.14727 2.15790 2.18244 2.18632 2.19342 2.19977 2.20681 2.23572 2.24091 2.24272 2.27252 2.29838 2.31193 2.31651 2.32455 2.33809 2.34685 2.35239 2.35776 2.36842 2.38495 2.41147 2.43141 2.43834 2.44770 2.46288 2.46837 2.47735 2.49627 2.51046 2.52118 2.52489 2.52821 2.54198 2.55059 2.55825 2.56940 2.57841 2.58484 2.60516 2.61697 2.62250 2.63852 2.64635 2.65262 2.66926 2.67269 2.67936 2.69683 2.70519 2.71375 2.73034 2.73887 2.74769 2.75904 2.76786 2.78044 2.79297 2.80371 2.81358 2.81864 2.82339 2.83241 2.84064 2.84662 2.85747 2.87569 2.88448 2.88578 2.89825 2.91510 2.92044 2.92424 2.94053 2.95005 2.96122 2.97355 2.98712 3.02022 3.02699 3.04652 3.05256 3.09689 3.10239 3.11691 3.13324 3.13766 3.16018 3.17794 3.20236 3.22560 3.26206 3.28536 3.29722 3.33429 3.35461 3.35724 3.37351 3.38746 3.41341 3.42995 3.44755 3.50390 3.53884 3.54754 3.56781 3.62361 3.63958 3.67504 3.69180 3.72110 3.72450 3.73176 3.74806 3.74988 3.75936 3.76548 3.77547 3.78334 3.79306 3.79540 3.80141 3.80988 3.81759 3.82601 3.82980 3.85609 3.86725 3.88441 3.89813 3.91366 3.93085 3.93427 3.97181 4.04440 4.09241 4.09994 4.12402 4.14527 4.15159 4.16021 4.19405 4.27704 4.28794 4.52727 4.53799 4.62306 4.72492 4.74119 4.76377 4.81604 4.85900 4.87724 4.93385 5.00764 5.06004 5.07204 5.07654 5.10153 5.11385 5.12618 5.15092 5.22542 5.22636 5.70014 5.72815 6.24086 6.24959 6.30045 6.34301 6.34943 6.36777 6.39681 6.42717 6.47968 6.68058 6.75643 23.47514 23.61254 23.84692 23.85557 23.87393 23.90072 23.91625 23.93945 23.95545 23.97051 23.97757 23.99641 24.11531 35.38951 35.41201 35.62093 35.67154 49.88212 49.89498 49.97892 49.98434 66.73314 66.75623 66.82485 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 -0.066876 -0.076651 -0.122482 0.058510 0.004616 0.051812 0.041095 0.771295 -0.283623 -0.295935 -0.374307 -0.169444 -0.479432 -0.184698 -0.071922 -0.054321 -0.284134 -0.316357 -0.106396 -0.495190 -0.652138 -0.603145 -0.604708 1.361671 0.160840 0.173172 0.170932 0.180020 0.178473 0.165930 0.171150 0.139464 0.183068 0.145559 0.147036 0.140264 0.139110 0.139593 0.147804 0.279297 0.291050 0.00000 -0.9105 -2.5350 -0.2780 2.7079 -135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714 10.2235 -10.6159 0.3923 -5.5103 -1.2924 -8.8714 3.3125 -38.8287 0.9172 52.6884 -16.9315 -6.2249 21.7859 -1.5946 -10.5004 25.8305 -5825.9079 -3133.9412 -1387.8845 -65.9424 -22.6717 -35.3895 -35.4946 -0.9432 10.4141 -1383.3906 -1208.5566 -736.3633 18.9471 -15.0478 13.0773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-23T00:00:00.000 0 Electronic spectrum prodiamine CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.2950889 RMSD=3.830e-09 PG=C01 [X(C13H17F3N4O4)] 0 -4.1076726864 -0.0873874418 -1.3888678181 0 -4.3067254068 -0.3304239342 0.7569730601 0 -4.0895760459 1.6613113569 -0.094090238 0 1.2631126495 -2.3468903859 1.3283608461 0 0.1269860458 -3.3034977302 -0.2466690702 0 1.6602389916 2.6864530674 -0.8830752064 0 0.1471010218 3.6584207857 0.3314398618 0 2.0516281347 0.0756127511 0.1155207577 0 0.4752609054 -2.302979279 0.394655254 0 0.6593615161 2.6628071737 -0.1744997369 0 -2.2688195495 -2.1265777477 -0.2650479284 0 0.6883215537 0.1446350397 0.0697707361 0 2.8352362883 -0.8774431741 -0.683735031 0 2.8208042723 0.9389126582 1.0200006689 0 2.3041569571 -1.0875972064 -2.1051639293 0 3.5749556865 0.1358800599 2.0885229089 0 -0.1268318522 -1.0202107305 0.0427525431 0 -0.0126301737 1.3771921834 0.0437083473 0 -1.5406223707 -0.9982504259 -0.1277108642 0 -2.1656921787 0.2809918388 -0.0737303701 0 -1.4007786866 1.4249030383 0.0297039656 0 3.2473052276 -1.9789525369 -2.9173767007 0 4.3242034653 1.0642627936 3.0482810532 0 -3.6542779007 0.3962500802 -0.1989635102 0 3.8324259923 -0.4350091723 -0.7581998621 0 2.9623023215 -1.836387684 -0.1684540608 0 2.1346714431 1.6172486139 1.5281396828 0 3.5094559554 1.5586993231 0.4355530268 0 1.3119479413 -1.5446786571 -2.085616809 0 2.193334932 -0.1083144529 -2.5811346838 0 2.8582647689 -0.486839106 2.6310661295 0 4.283164129 -0.548674829 1.6122607846 0 -1.878463158 2.3946505503 0.0230054868 0 3.3530708837 -2.9651969866 -2.4557217632 0 2.8668853511 -2.1258999127 -3.9307815992 0 4.2447144555 -1.5357798423 -2.9970885359 0 5.0515341703 1.684583326 2.5153570041 0 3.6352532465 1.7354468917 3.5703764889 0 4.8659075266 0.4905878964 3.8040126014 0 -3.2734598854 -2.104352301 -0.2341020722 0 -1.7990303229 -3.0070287653 -0.4120571053 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:-4.1077,-.0874,-1.3889;-4.3067,-.3304,.757;-4.0896,1.6613,-.0941;1.2631,-2.3469,1.3284;.127,-3.3035,-.2467;1.6602,2.6865,-.8831;.1471,3.6584,.3314;2.0516,.0756,.1155;.4753,-2.303,.3947;.6594,2.6628,-.1745;-2.2688,-2.1266,-.265;.6883,.1446,.0698;2.8352,-.8774,-.6837;2.8208,.9389,1.02;2.3042,-1.0876,-2.1052;3.575,.1359,2.0885;-.1268,-1.0202,.0428;-.0126,1.3772,.0437;-1.5406,-.9982,-.1277;-2.1657,.281,-.0737;-1.4008,1.4249,.0297;3.2473,-1.979,-2.9174;4.3242,1.0643,3.0483;-3.6543,.3962,-.199;3.8324,-.435,-.7582;2.9623,-1.8364,-.1685;2.1347,1.6172,1.5281;3.5095,1.5587,.4356;1.3119,-1.5447,-2.0856;2.1933,-.1083,-2.5811;2.8583,-.4868,2.6311;4.2832,-.5487,1.6123;-1.8785,2.3947,.023;3.3531,-2.9652,-2.4557;2.8669,-2.1259,-3.9308;4.2447,-1.5358,-2.9971;5.0515,1.6846,2.5154;3.6353,1.7354,3.5704;4.8659,.4906,3.804;-3.2735,-2.1044,-.2341;-1.799,-3.007,-.4121; 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 CONF12 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 2329.7751513434 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 -0.0508129238 0.000000 2.168714 0.000000 2.175942 2.176803 0.000000 6.429154 5.951111 6.836690 0.000000 5.438779 5.431783 6.515520 2.164856 0.000000 6.420189 6.884473 5.893538 5.512051 6.215737 0.000000 5.923988 5.994041 4.703079 6.188949 6.985909 2.170105 0.000000 6.342455 6.403514 6.346083 2.821570 3.905613 2.822564 4.063294 0.000000 5.393800 5.185522 6.065658 1.222475 1.238398 5.284998 5.970760 2.867150 0.000000 5.635856 5.872742 4.854057 5.264995 5.990445 1.226537 1.228671 2.952303 5.001686 0.000000 2.966926 2.902371 4.206244 3.880984 2.669338 6.243775 6.297514 4.864231 2.827774 5.614326 0.000000 5.018269 5.064427 5.015522 2.849936 3.507827 2.883293 3.564840 1.365819 2.478258 2.530158 3.743687 0.000000 7.023203 7.306332 7.399053 2.946078 3.662156 3.757887 5.369424 1.470091 2.960500 4.186541 5.271340 2.494325 0.000000 7.406736 7.244452 7.036790 3.649382 5.182582 2.832403 3.875375 1.467993 4.049999 3.011723 6.078886 2.466028 2.490396 0.000000 6.528787 7.243542 7.244359 3.802458 3.619985 4.018904 5.754530 2.519577 3.327328 4.527510 5.037621 2.976518 1.531884 3.760362 0.000000 8.435928 8.006957 8.113926 3.476581 5.401012 4.359124 5.219753 2.493371 4.292474 4.472954 6.693857 3.522512 3.042930 1.534713 4.549597 0.000000 4.332065 4.296211 4.786714 2.311885 2.315510 4.217835 4.695527 2.439634 1.460084 3.772257 2.430412 1.421995 3.053197 3.671749 3.244656 4.384627 0.000000 4.578934 4.675891 4.089156 4.140850 4.691766 2.317668 2.304844 2.441399 3.728923 1.466967 4.178771 1.418171 3.704443 3.028793 4.007536 4.311948 2.400122 0.000000 3.001655 2.979930 3.683960 3.435099 2.847672 4.938940 4.974316 3.757207 2.457431 4.271471 1.349909 2.512643 4.412697 4.908348 4.324423 5.689208 1.424199 2.829642 0.000000 2.374148 2.376535 2.367916 4.541842 4.258503 4.591191 4.113417 4.226557 3.724369 3.696502 2.417360 2.860871 5.169464 5.147257 5.096990 6.136076 2.421497 2.418909 1.424811 0.000000 3.409786 3.471976 2.702008 4.796796 4.976768 3.434313 2.734150 3.707703 4.189251 2.412112 3.667886 2.450517 4.873768 4.363329 4.959523 5.536989 2.757117 1.389039 2.432285 1.379973 0.000000 7.746616 8.560483 8.663273 4.700924 4.315494 5.331339 7.207361 3.853485 4.331141 5.980532 6.122440 4.470019 2.524337 4.919226 1.530925 5.444162 4.589810 5.537049 5.627456 6.518759 6.471182 0.000000 9.597454 9.038151 9.001258 4.895342 6.895699 5.018343 5.617746 3.839676 5.761459 5.135438 8.039127 4.789246 4.462644 2.527814 5.938778 1.531144 5.761072 5.285216 6.981194 7.244254 6.482074 6.783063 0.000000 1.362110 1.366586 1.341962 5.834233 5.290403 5.827275 5.037218 5.723554 4.969035 4.872922 2.878979 4.358176 6.631070 6.611130 6.429491 7.586976 3.808893 3.779251 2.533229 1.498284 2.487705 7.788659 8.639850 0.000000 7.972688 8.279642 8.221540 3.822355 4.713828 3.804933 5.614722 2.048259 4.011103 4.472752 6.350575 3.302562 1.093472 2.464353 2.139110 2.914796 4.081631 4.325689 5.439155 6.079357 5.609501 2.718119 4.120553 7.553441 0.000000 7.384643 7.480849 7.872002 2.321274 3.193360 4.760477 6.194205 2.136753 2.592330 5.054337 5.240055 3.025259 1.096009 3.022373 2.178230 3.059269 3.202109 4.384328 4.580444 5.548747 5.450849 2.767332 4.540477 6.983175 1.751793 0.000000 7.097998 6.773457 6.432327 4.063733 5.603079 2.679970 3.090131 2.092613 4.405294 2.483689 6.051652 2.527322 3.406856 1.090469 4.532749 2.140771 3.778487 2.621463 4.805253 4.779613 3.844699 5.825224 2.722255 6.163251 3.510197 3.935862 0.000000 8.003672 8.047657 7.618158 4.593125 5.962172 2.535786 3.965489 2.104098 4.911270 3.116770 6.889164 3.176818 2.764447 1.095425 3.861460 2.181975 4.475227 3.548461 5.688458 5.839453 4.928795 4.881172 2.781120 7.285121 2.346109 3.491535 1.757045 0.000000 5.655214 6.412817 6.589462 3.507303 2.807011 4.412470 5.854167 2.831515 2.725218 4.667031 4.058937 2.808627 2.175059 4.253203 1.092604 5.036757 2.622043 3.850437 3.502733 4.413019 4.544434 2.150820 6.499013 5.655976 3.057157 2.546424 4.871744 4.562488 0.000000 6.412849 7.310477 6.985122 4.600075 4.464160 3.313355 5.182515 2.706633 4.077212 3.977949 5.417423 3.058815 2.145629 3.802444 1.094452 4.875880 3.619325 3.736685 4.555624 5.043784 4.699456 2.173292 6.132362 6.334343 2.473144 3.065710 4.457258 3.689379 1.756566 0.000000 8.052560 7.407683 7.766178 2.775129 4.865677 4.884080 5.460940 2.700923 3.738797 4.756748 6.112546 3.415794 3.337815 2.151675 4.806227 1.093516 3.986810 4.290812 5.217528 5.757224 5.344277 5.758730 2.174618 7.155566 3.526868 3.109569 2.483389 3.070595 5.075157 5.268059 0.000000 8.923323 8.635123 8.826010 3.526314 5.321512 4.855151 6.037149 2.758572 4.365807 5.161209 6.995896 3.972763 2.734260 2.168452 4.245722 1.094075 4.704654 4.962174 6.094761 6.717043 6.221471 4.861719 2.159955 8.196121 2.415609 2.563947 3.051937 2.534619 4.847107 4.705940 1.752748 0.000000 3.622606 3.723063 2.332492 5.835723 6.046771 3.664498 2.407313 4.564221 5.267435 2.559584 4.547181 3.413670 5.781439 5.019590 5.843754 6.253654 3.837953 2.125319 3.413009 2.135278 1.081035 7.351718 7.028179 2.682609 6.421177 6.432057 4.356034 5.467969 5.490294 5.442970 6.127116 7.011030 0.000000 8.067382 8.714122 9.076061 4.366865 3.924536 6.105739 7.868852 4.189459 4.104263 6.643378 6.091632 4.811451 2.786899 5.254144 2.179104 5.506003 4.704792 6.035846 5.765132 6.831425 6.931768 1.094070 6.890116 8.092912 3.084350 2.580408 6.193098 5.371179 2.514166 3.085854 5.680009 4.822150 7.889297 0.000000 7.698137 8.755539 8.800882 5.502681 4.739881 5.822650 7.682586 4.678019 4.945769 6.474143 6.309760 5.089783 3.478930 5.822838 2.174308 6.469083 5.096456 6.029912 5.929677 6.782095 6.819575 1.092384 7.810777 7.925483 3.722453 3.774656 6.659363 5.749265 2.481991 2.519101 6.763464 5.934543 7.654158 1.765389 0.000000 8.628243 9.416633 9.386650 5.315765 5.257882 5.382919 7.406028 4.134556 5.128479 6.200798 7.087963 4.987720 2.787766 4.928350 2.182238 5.395041 5.349473 5.988058 6.480153 7.275988 7.056820 1.094341 6.581264 8.599786 2.528695 3.120275 5.905215 4.679683 3.071153 2.533542 5.890556 4.714017 7.877979 1.769559 1.765910 0.000000 10.113057 9.732892 9.506295 5.658081 7.533984 4.904484 5.720052 4.165025 6.429643 5.242464 8.708799 5.233542 4.659415 2.787162 6.048329 2.181961 6.343907 5.643518 7.592097 7.794985 6.919411 6.796421 1.094448 9.209696 4.085960 4.895403 3.080133 2.592188 6.751415 6.112120 3.088510 2.528521 7.398708 7.015473 7.800332 6.434963 0.000000 9.373886 8.675142 8.550251 5.226774 7.229712 4.963701 5.133785 4.147161 6.031554 4.872374 8.030180 4.844515 5.056153 2.793244 6.477125 2.181316 5.847313 5.086530 6.923774 7.003279 6.163961 7.485867 1.094406 8.314965 4.846270 5.214376 2.537016 3.142321 6.938821 6.581768 2.534674 3.077534 6.589344 7.647845 8.471586 7.362334 1.766778 0.000000 10.383892 9.700294 9.836996 5.211551 7.297978 6.088261 6.660410 4.658041 6.221375 6.184022 8.620391 5.613953 5.112242 3.483413 6.631109 2.176070 6.430944 6.223029 7.662814 8.032697 7.374938 7.341361 1.092555 9.414153 4.768500 4.981869 3.729425 3.785148 7.173610 6.947765 2.522260 2.494681 7.962914 7.308584 8.406494 7.123695 1.766555 1.766004 0.000000 2.469320 2.279625 3.855629 4.804228 3.605709 6.907559 6.725298 5.764638 3.806271 6.180327 1.005363 4.565741 6.246891 6.926348 5.970299 7.570603 3.339653 4.778215 2.058520 2.634907 4.004019 7.052380 8.862203 2.529678 7.318128 6.241862 6.797330 7.737851 4.976676 6.275235 6.958706 7.932954 4.717324 7.041843 7.167269 8.029964 9.550973 8.772026 9.449306 0.000000 3.848155 3.849595 5.209712 3.583512 1.955706 6.678633 6.983440 4.960704 2.513736 6.184429 1.008716 4.043768 5.107384 6.242124 4.836008 6.708987 2.636389 4.756085 2.045194 3.325656 4.471664 5.727047 8.126706 3.881966 6.200677 4.909178 6.373564 7.052967 3.823278 5.389473 6.107565 6.865454 5.419754 5.542785 5.910041 6.736009 8.804045 8.239071 8.627280 1.737940 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:4.3614,-.4435,.8582;4.3315,-.1005,-1.283;4.2622,1.5891,.0878;-1.325,-1.8836,-1.7734;-.0619,-3.2297,-.6424;-1.343,2.3697,1.7327;.0654,3.6311,.6676;-1.9124,.1241,.1202;-.4444,-2.0932,-.9518;-.4214,2.5366,.9407;2.357,-2.1034,-.5665;-.5501,.177,.0366;-2.6376,-1.0081,.7146;-2.7445,1.1996,-.4329;-1.9697,-1.5934,1.9628;-3.628,.7144,-1.5901;.2285,-.953,-.3362;.1861,1.3564,.3161;1.6524,-.979,-.3184;2.3063,.267,-.0949;1.5691,1.3973,.1937;-2.8504,-2.6695,2.6031;-4.444,1.8675,-2.1808;3.8026,.3429,-.1034;-3.6083,-.601,1.0109;-2.8454,-1.7929,-.0217;-2.0944,1.989,-.8115;-3.3507,1.64,.3662;-.9988,-2.0293,1.7157;-1.7815,-.7784,2.6686;-2.9897,.2599,-2.3529;-4.3035,-.0724,-1.2413;2.0735,2.329,.4083;-3.0323,-3.4951,1.9087;-2.3724,-3.084,3.4936;-3.8208,-2.2632,2.9047;-5.094,2.3222,-1.4268;-3.7927,2.6537,-2.5751;-5.0773,1.5188,-3;3.3534,-2.0746,-.6977;1.8789,-2.9905,-.6108; 0.3145277 0.1728672 0.1411363 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= 1.44D-06 NBF= 1089 NBsUse= 1083 1.00D-06 EigRej= 8.55D-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= 1216 1216 1216 1216 1216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.29972608548 -1325.34137869205 -0.041652606573 -1325.38263274812 -0.041254056071 -1325.38377749055 -0.001144742430 -1325.38390319667 -0.000125706122 -1325.38391007499 -0.000006878311 -1325.38391191922 -0.000001844232 -1325.38391236057 -0.000000441355 -1325.38391241892 -0.000000058350 -1325.38391242246 -0.000000003542 -1325.38391242246 0.000000000000 -1325.38391242279 -0.000000000330 -1325.38391242 12 1.320084359803e+03 -7.767152007153e+03 2.791959396507e+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. PT17547S 2023-02-23T21:55:23.000 -24.73737 -24.73167 -24.73015 -19.18279 -19.18169 -19.16699 -19.16648 -14.57531 -14.56242 -14.37021 -14.36180 -10.45105 -10.29130 -10.27917 -10.25926 -10.24914 -10.23282 -10.22900 -10.22141 -10.21946 -10.18409 -10.17935 -10.17234 -10.17011 -1.33519 -1.25465 -1.25212 -1.24339 -1.24040 -1.07989 -1.06629 -0.99206 -0.97896 -0.90210 -0.85209 -0.83271 -0.80922 -0.79098 -0.74660 -0.73838 -0.72157 -0.71231 -0.68196 -0.65181 -0.63286 -0.62427 -0.61498 -0.61243 -0.60912 -0.59881 -0.58486 -0.56700 -0.56395 -0.55483 -0.54714 -0.54366 -0.53570 -0.52730 -0.51236 -0.50582 -0.49629 -0.49339 -0.48838 -0.47865 -0.47259 -0.46218 -0.45629 -0.44736 -0.44287 -0.43795 -0.43026 -0.42764 -0.41909 -0.41225 -0.40202 -0.38452 -0.37602 -0.37449 -0.36528 -0.36201 -0.35920 -0.34941 -0.34258 -0.34197 -0.33493 -0.32663 -0.32552 -0.31238 -0.30717 -0.26462 -0.24018 -0.11436 -0.10023 -0.05364 -0.03351 -0.01041 -0.00289 0.00649 0.01180 0.01924 0.02327 0.02445 0.02975 0.03708 0.04536 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1.07867 1.08168 1.08706 1.09229 1.10100 1.10505 1.10867 1.11574 1.11931 1.12341 1.12954 1.13186 1.13414 1.13976 1.14428 1.14744 1.14881 1.15399 1.15787 1.16130 1.17028 1.17152 1.17599 1.18300 1.18868 1.18924 1.19042 1.19534 1.19965 1.20738 1.21315 1.21692 1.22270 1.22534 1.22910 1.22988 1.23836 1.24316 1.24862 1.25351 1.25926 1.26262 1.26619 1.27092 1.27537 1.28100 1.28308 1.29093 1.29693 1.29941 1.30156 1.30497 1.31096 1.31388 1.32017 1.32412 1.32874 1.33284 1.33724 1.34071 1.34449 1.34819 1.35080 1.35481 1.36075 1.36443 1.36959 1.37146 1.37508 1.38203 1.38975 1.39527 1.39842 1.40091 1.40721 1.41366 1.41486 1.41961 1.42213 1.42693 1.43408 1.43650 1.43747 1.44577 1.44850 1.45553 1.46368 1.46820 1.47538 1.47815 1.48329 1.48789 1.49405 1.50080 1.50482 1.51346 1.51828 1.52161 1.52434 1.52942 1.53723 1.54361 1.54823 1.55216 1.56261 1.56608 1.57201 1.57350 1.57767 1.59405 1.60056 1.60617 1.60981 1.61372 1.62161 1.62897 1.64049 1.64285 1.65365 1.65786 1.66671 1.66851 1.67129 1.67342 1.68886 1.68964 1.69954 1.70878 1.71910 1.72876 1.73812 1.74511 1.75036 1.75891 1.76229 1.76542 1.77873 1.78947 1.79176 1.80067 1.80913 1.81249 1.82118 1.82721 1.84659 1.85169 1.86250 1.87189 1.87891 1.89064 1.89304 1.90288 1.90917 1.91593 1.92014 1.92635 1.93656 1.94158 1.94700 1.95085 1.95534 1.96132 1.97708 1.99210 2.00242 2.00944 2.01565 2.03074 2.03463 2.03902 2.04999 2.05818 2.06613 2.08221 2.08664 2.09524 2.10667 2.11877 2.12689 2.14563 2.15244 2.16847 2.17492 2.18597 2.19804 2.20568 2.21983 2.22425 2.22984 2.24365 2.25911 2.27182 2.27440 2.28183 2.29112 2.30904 2.31668 2.32464 2.33262 2.33590 2.34297 2.35714 2.36799 2.37751 2.38685 2.39765 2.41193 2.41753 2.43664 2.44416 2.47182 2.48887 2.49562 2.49743 2.50551 2.52036 2.55479 2.56463 2.56989 2.57634 2.59121 2.59863 2.63529 2.64144 2.64983 2.65433 2.67957 2.68523 2.69225 2.69740 2.70643 2.72260 2.73087 2.74004 2.74703 2.75241 2.77760 2.77986 2.79489 2.81967 2.83544 2.84432 2.84980 2.85448 2.86174 2.87134 2.87503 2.88756 2.89058 2.90043 2.90957 2.91839 2.92203 2.93139 2.94004 2.94405 2.94812 2.96705 2.97173 2.98356 2.99550 3.00008 3.01152 3.02024 3.02611 3.03107 3.05557 3.06020 3.06918 3.08836 3.09289 3.10079 3.10874 3.11335 3.12626 3.13413 3.13727 3.14921 3.15574 3.17595 3.18241 3.18639 3.19532 3.20474 3.21593 3.21885 3.22362 3.23272 3.23367 3.24247 3.24749 3.25285 3.26085 3.26582 3.26847 3.27294 3.27868 3.28778 3.29731 3.30872 3.31346 3.32121 3.33215 3.34065 3.34836 3.35015 3.35254 3.36324 3.36941 3.38162 3.38573 3.39923 3.40712 3.41575 3.41726 3.42865 3.43804 3.44196 3.44694 3.45563 3.47673 3.48024 3.48843 3.49835 3.50938 3.51197 3.52472 3.53362 3.54157 3.54661 3.55434 3.56242 3.57219 3.58463 3.59375 3.59894 3.60877 3.61351 3.61729 3.62943 3.64729 3.64902 3.65579 3.65986 3.66229 3.67057 3.68516 3.68928 3.69983 3.70541 3.71165 3.71398 3.74807 3.75333 3.76310 3.78385 3.78785 3.79658 3.80466 3.82351 3.83723 3.85825 3.86897 3.88114 3.89699 3.90369 3.90839 3.92232 3.92866 3.93791 3.94884 3.96774 3.97893 3.98396 3.99519 4.01814 4.02257 4.02775 4.04801 4.05186 4.06082 4.06859 4.08370 4.09410 4.11408 4.11903 4.12940 4.14056 4.15088 4.15574 4.16398 4.17786 4.19258 4.21783 4.22818 4.23708 4.24706 4.25095 4.26223 4.27028 4.27725 4.28705 4.30370 4.30725 4.30940 4.30958 4.32072 4.32654 4.33266 4.33860 4.35468 4.37156 4.37815 4.38625 4.39566 4.40121 4.41170 4.42106 4.43527 4.45120 4.45820 4.46126 4.47388 4.49013 4.49053 4.50483 4.51858 4.52532 4.54393 4.54922 4.55564 4.55905 4.57179 4.57974 4.59055 4.59901 4.61403 4.62477 4.63079 4.63526 4.64124 4.65607 4.67263 4.67714 4.68253 4.68818 4.69984 4.70342 4.71118 4.71845 4.72625 4.73503 4.73907 4.75042 4.76083 4.76527 4.77356 4.79163 4.79252 4.79984 4.81276 4.82043 4.83011 4.84103 4.84542 4.85975 4.86291 4.88718 4.88961 4.90519 4.91593 4.92006 4.95399 4.95787 4.96834 4.97934 4.98413 5.00621 5.02423 5.04957 5.05123 5.06458 5.07939 5.09770 5.10136 5.11543 5.12281 5.13315 5.14598 5.14965 5.17316 5.18551 5.19431 5.22493 5.23670 5.25890 5.28897 5.32940 5.33705 5.35147 5.39151 5.41660 5.44842 5.46344 5.48071 5.49110 5.50096 5.51267 5.52412 5.54104 5.55118 5.56301 5.57625 5.58951 5.61993 5.62572 5.64148 5.64471 5.67017 5.71734 5.73009 5.73460 5.75642 5.75897 5.77921 5.79462 5.79831 5.81149 5.83411 5.84765 5.85223 5.86395 5.88310 5.90824 5.93758 5.96760 6.05220 6.22132 6.23911 6.26076 6.32180 6.35952 6.37240 6.38040 6.39495 6.42365 6.45759 6.46422 6.48299 6.50994 6.51281 6.53813 6.54898 6.56107 6.57541 6.58184 6.59339 6.59724 6.61262 6.61403 6.65010 6.70222 6.71989 6.73067 6.74196 6.77949 6.82812 6.83377 6.86434 6.89026 6.92898 7.03195 7.04522 7.08159 7.10514 7.13541 7.14689 7.17367 7.18222 7.19439 7.20017 7.21279 7.23143 7.27656 7.29291 7.30105 7.31088 7.31922 7.33242 7.34603 7.34981 7.36421 7.37300 7.39891 7.41339 7.41967 7.44411 7.48626 7.50697 7.53098 7.55626 7.56139 7.58569 7.59812 7.62305 7.63244 7.64993 7.67155 7.69423 7.70845 7.71379 7.73349 7.76554 7.77222 7.80214 7.85108 7.86408 7.87253 7.90757 7.92444 7.93532 7.97462 7.98036 8.00057 8.03563 8.07265 8.07704 8.08253 8.10714 8.12332 8.14661 8.16426 8.20966 8.24740 8.29851 8.32519 8.34137 8.36823 8.38926 8.44081 8.48193 8.48979 8.58584 8.61242 8.65913 9.00038 9.08920 9.11329 9.30445 10.25414 10.35368 10.36022 10.44707 10.47602 10.49068 10.62532 10.71499 10.72699 10.78057 10.81371 10.94162 11.05769 11.16171 11.17717 11.22290 11.23875 11.31511 11.33395 11.40171 14.32834 14.34694 14.35012 14.37460 14.37764 14.38665 14.38762 14.41310 14.58749 14.59900 14.60051 14.61034 14.67430 14.68375 14.85233 14.87894 15.00431 15.01754 15.44172 15.45610 19.27273 19.29291 19.31567 19.32977 19.33873 19.34953 19.35903 19.38556 19.39979 19.42824 19.44365 19.46030 19.62455 19.82743 19.84923 24.25006 24.27416 24.30888 24.43843 24.44214 24.45183 24.51339 24.52734 24.87713 24.99306 25.26184 25.31772 25.69305 36.10737 36.14051 36.14701 36.17229 50.35121 50.36035 50.51507 50.52935 66.98989 67.03030 67.04785 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 -0.472478 -0.481907 -0.537650 -0.362096 -0.426699 -0.363267 -0.395311 0.163119 -0.002561 -0.065928 -0.954881 0.077030 -0.351747 -0.206782 -0.090972 0.042776 0.248174 0.697381 0.239852 0.135483 -0.291836 -0.585072 -0.570906 1.609496 0.154217 0.176631 0.198297 0.157603 0.200633 0.170524 0.161510 0.150941 0.173631 0.156572 0.140789 0.152613 0.154348 0.154622 0.144176 0.228545 0.271125 -0.00000 -0.8132 -2.5201 -0.2911 2.6640 -134.6995 -155.2472 -144.5150 -5.3019 -1.2886 -8.6650 10.1211 -10.4266 0.3055 -5.3019 -1.2886 -8.6650 9.5056 -37.9961 0.5133 53.0060 -16.1793 -6.2660 22.7251 -1.4940 -10.4121 24.6631 -5794.6410 -3106.2019 -1384.1399 -62.5761 -23.6135 -31.5907 -31.7020 -2.2657 13.4414 -1378.4300 -1200.9811 -733.9447 19.8878 -14.3863 12.4382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-23T00:00:00.000 0 Single Point prodiamine CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3839124 RMSD=7.045e-09 Dipole=0.3049103,-0.9950609,-0.1241691 Quadrupole=7.6512131,-10.7267431,3.07553,3.1379171,0.7173499,3.8010543 PG=C01 [X(C13H17F3N4O4)] 0 -4.1076726864 -0.0873874418 -1.3888678181 0 -4.3067254068 -0.3304239342 0.7569730601 0 -4.0895760459 1.6613113569 -0.094090238 0 1.2631126495 -2.3468903859 1.3283608461 0 0.1269860458 -3.3034977302 -0.2466690702 0 1.6602389916 2.6864530674 -0.8830752064 0 0.1471010218 3.6584207857 0.3314398618 0 2.0516281347 0.0756127511 0.1155207577 0 0.4752609054 -2.302979279 0.394655254 0 0.6593615161 2.6628071737 -0.1744997369 0 -2.2688195495 -2.1265777477 -0.2650479284 0 0.6883215537 0.1446350397 0.0697707361 0 2.8352362883 -0.8774431741 -0.683735031 0 2.8208042723 0.9389126582 1.0200006689 0 2.3041569571 -1.0875972064 -2.1051639293 0 3.5749556865 0.1358800599 2.0885229089 0 -0.1268318522 -1.0202107305 0.0427525431 0 -0.0126301737 1.3771921834 0.0437083473 0 -1.5406223707 -0.9982504259 -0.1277108642 0 -2.1656921787 0.2809918388 -0.0737303701 0 -1.4007786866 1.4249030383 0.0297039656 0 3.2473052276 -1.9789525369 -2.9173767007 0 4.3242034653 1.0642627936 3.0482810532 0 -3.6542779007 0.3962500802 -0.1989635102 0 3.8324259923 -0.4350091723 -0.7581998621 0 2.9623023215 -1.836387684 -0.1684540608 0 2.1346714431 1.6172486139 1.5281396828 0 3.5094559554 1.5586993231 0.4355530268 0 1.3119479413 -1.5446786571 -2.085616809 0 2.193334932 -0.1083144529 -2.5811346838 0 2.8582647689 -0.486839106 2.6310661295 0 4.283164129 -0.548674829 1.6122607846 0 -1.878463158 2.3946505503 0.0230054868 0 3.3530708837 -2.9651969866 -2.4557217632 0 2.8668853511 -2.1258999127 -3.9307815992 0 4.2447144555 -1.5357798423 -2.9970885359 0 5.0515341703 1.684583326 2.5153570041 0 3.6352532465 1.7354468917 3.5703764889 0 4.8659075266 0.4905878964 3.8040126014 0 -3.2734598854 -2.104352301 -0.2341020722 0 -1.7990303229 -3.0070287653 -0.4120571053