Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF22 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3378,-.2914,3.6974;-3.136,.7213,.2917;-2.5735,1.307,1.3551;-3.761,2.7995,.176;-1.6441,-3.4699,-1.3328;-1.5495,-.9245,-.7363;-.359,-.7389,.229;-2.9073,-.6597,-.0165;-1.4597,-.0581,-1.9851;.9996,-1.0375,-.4043;2.1058,-.8604,.5967;-1.5913,-2.3457,-1.0963;-1.8559,-.5332,-3.2308;-1.0506,1.2694,-1.8768;2.5358,-1.9233,1.3836;2.6974,.383,.7929;-1.8419,.297,-4.3425;-1.038,2.0986,-2.9866;-3.835,1.6317,-.4048;-1.4335,1.6155,-4.2248;3.5269,-1.7585,2.3381;3.6891,.568,1.7426;-2.9762,2.5495,1.2452;4.0984,-.5087,2.5124;-.513,-1.396,1.0889;-.3724,.273,.6338;-3.7214,-.9957,-.6591;-2.9516,-1.2338,.909;1.1639,-.3792,-1.2598;1.0129,-2.0586,-.7938;-2.172,-1.5622,-3.3488;-.741,1.6739,-.9215;2.0945,-2.9035,1.2468;2.3844,1.2264,.1886;-2.1478,-.0945,-5.3036;-.7213,3.1272,-2.879;-4.3677,1.3961,-1.3135;-1.4223,2.2627,-5.0915;3.8549,-2.5957,2.9385;4.143,1.5396,1.8805;-2.702,3.3012,1.9686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512700/Gau-27728.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512700/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF22/opt-b3l #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 fenbuconazole CONF22 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7285 1.3379 1.4334 1.3426 1.3108 1.3064 1.3497 1.15 1.5439 1.5594 1.5225 1.4667 1.5283 1.0932 1.0899 1.0902 1.09 1.3909 1.3933 1.5024 1.0919 1.093 1.3906 1.3909 1.3875 1.0829 1.3855 1.0826 1.3858 1.0836 1.3854 1.0837 1.3853 1.0819 1.3867 1.0817 1.0793 1.0818 1.3853 1.0812 1.3855 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7072 109.5379 128.6663 102.6609 102.6862 111.2474 113.5123 106.9729 109.4682 104.6559 110.5966 113.7592 108.1144 109.5297 109.4998 110.2562 105.317 113.6921 107.7329 108.5641 109.0127 109.7483 107.9218 121.5654 119.7164 118.5985 110.8194 109.9179 109.9367 109.8852 109.7935 106.3905 120.9695 120.8336 118.1626 120.6895 120.3468 118.9612 120.7054 120.5689 118.725 121.3287 119.6076 119.0626 121.3664 119.6188 119.0136 120.2869 119.499 120.2135 120.2767 119.4802 120.2426 110.2379 123.0728 126.6891 119.4429 120.2969 120.2602 119.2781 120.4893 120.2322 119.2476 120.5295 120.2224 114.8737 121.7575 123.3653 119.7057 119.6774 120.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 15 15 -1 -2 179.7186 estimate D2E/DX2|estimate D2E/DX2 182.5863 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.2793 0.424 -79.9446 159.1364 42.5085 96.259 -24.6601 -141.2879 -0.6296 179.1975 -177.2029 2.6242 -0.0972 179.2412 0.5251 -179.2942 -0.2667 -179.5932 177.7715 55.9189 -58.3446 -58.2324 179.915 65.6515 64.0367 -57.8159 -172.0794 71.3549 -168.446 -50.4431 -54.9049 65.2942 -176.7029 -173.4672 -53.2681 64.7348 141.5511 -42.4825 -93.4914 82.475 21.3133 -162.7203 -178.9863 59.3567 -57.4319 -57.9047 -179.5617 63.6497 57.5241 -64.1328 179.0785 176.1136 -4.4574 0.1034 179.5323 -176.1177 3.5679 -0.0318 179.6538 90.4878 -87.3465 -147.836 34.3297 -31.1507 151.015 -177.9717 2.425 -0.081 -179.6843 177.937 -2.4656 0.0433 179.6407 -0.1067 179.594 -179.5434 0.1572 -0.0372 179.7051 -179.7285 0.0138 0.1014 -179.6458 179.7069 -0.0404 -0.0268 179.7107 -179.6266 0.111 0.0361 179.9839 -179.6624 0.2854 0.0352 -179.9127 -179.7051 0.347 -179.8671 -0.0833 -0.1192 179.6646 179.8306 0.0467 0.0922 -179.6917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2036.9123627330 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.47D-07 NBFU= 635 Berny optimization. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00315 0.00375 0.00408 0.00599 0.01066 0.01616 0.01717 0.01892 0.02185 0.02225 0.02230 0.02242 0.02252 0.02255 0.02266 0.02267 0.02272 0.02273 0.02279 0.02280 0.02281 0.02282 0.02287 0.02311 0.02586 0.02621 0.02788 0.03797 0.04314 0.04704 0.04841 0.05311 0.05475 0.05984 0.06302 0.06734 0.07417 0.08307 0.08550 0.09161 0.09333 0.09808 0.12441 0.12725 0.13058 0.15738 0.15958 0.15992 0.15998 0.16000 0.16001 0.16002 0.16013 0.16014 0.16073 0.16265 0.17937 0.20266 0.21829 0.22001 0.22005 0.22024 0.22128 0.23163 0.23373 0.23606 0.23985 0.24683 0.25000 0.25658 0.25803 0.28190 0.28675 0.29621 0.30505 0.32003 0.33515 0.34463 0.34541 0.34704 0.34785 0.34941 0.35289 0.35420 0.35549 0.35576 0.35770 0.35780 0.35797 0.35812 0.35849 0.35891 0.36063 0.36146 0.36686 0.36824 0.39001 0.42478 0.43207 0.43278 0.43312 0.44676 0.47056 0.47163 0.47313 0.47839 0.47965 0.47988 0.48106 0.48710 0.51314 0.52028 0.56938 0.59654 0.75098 1.34372 -4.23325810e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32717 2.57085 2.73491 2.55823 2.49981 2.49166 2.57463 2.17888 2.94171 2.97643 2.90170 2.78105 2.90622 2.06736 2.05929 2.06069 2.06115 2.64097 2.64629 2.85408 2.06566 2.06737 2.64155 2.64252 2.63541 2.04824 2.63033 2.04618 2.63265 2.05079 2.63146 2.05111 2.63117 2.04844 2.63397 2.04814 2.03912 2.04823 2.62847 2.04565 2.62925 2.04568 2.03950 2.12566 1.90835 2.24733 1.78901 1.79397 1.92962 1.97541 1.87486 1.91869 1.82597 1.93308 1.98824 1.88766 1.89756 1.91206 1.92608 1.84651 1.98910 1.87354 1.89081 1.90107 1.91055 1.89667 2.12256 2.08820 2.07136 1.93917 1.90997 1.91308 1.91713 1.91856 1.86442 2.11199 2.10614 2.06433 2.10564 2.09498 2.08251 2.10596 2.10014 2.07700 2.11675 2.08741 2.07901 2.11757 2.08680 2.07881 2.09906 2.08587 2.09825 2.09916 2.08559 2.09842 1.92683 2.14357 2.21276 2.08519 2.09949 2.09850 2.07806 2.10929 2.09582 2.07739 2.11015 2.09563 2.00657 2.12332 2.15325 2.08576 2.08515 2.11226 3.13430 3.18255 3.08934 0.00753 -1.35480 2.82163 0.77640 1.71443 -0.39231 -2.43755 -0.00994 3.12526 -3.08636 0.04883 -0.00298 3.12879 0.00750 -3.12737 -0.00275 -3.13433 3.10855 0.97829 -1.01895 -1.01342 3.13951 1.14226 1.12599 -1.00427 -3.00152 1.24268 -2.94921 -0.87761 -0.95084 1.14046 -3.07113 -3.02709 -0.93580 1.13580 2.41897 -0.77288 -1.69703 1.39431 0.31227 -2.87958 3.12684 1.00683 -1.03244 -1.03959 3.12358 1.08431 0.98670 -1.13331 3.11061 3.09324 -0.05981 0.00144 3.13157 -3.09253 0.03553 0.00028 3.12834 1.58870 -1.51116 -2.57867 0.60466 -0.53201 2.65132 -3.10170 0.04518 -0.00087 -3.13718 3.10179 -0.04515 0.00082 3.13706 -0.00157 3.13546 -3.13178 0.00525 -0.00187 3.13344 -3.13011 0.00520 0.00166 -3.13663 3.13799 -0.00030 -0.00156 3.13661 -3.13782 0.00034 -0.00003 3.14107 -3.13703 0.00407 0.00173 -3.13936 -3.13353 0.00856 -3.14031 -0.00241 -0.00200 3.13590 3.14027 0.00236 0.00207 -3.13583 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 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0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -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 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00012 -0.00015 -0.00014 -0.00020 -0.00023 -0.00021 -0.00006 0.00000 0.00001 0.00007 0.00003 -0.00003 0.00007 0.00000 -0.00006 -0.00001 -0.00006 -0.00007 -0.00005 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00010 -0.00004 -0.00008 -0.00007 -0.00001 -0.00006 -0.00009 -0.00003 -0.00007 0.00015 0.00013 0.00012 0.00009 0.00015 0.00012 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00011 0.00010 0.00012 0.00012 0.00010 0.00010 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 3.32718 2.57087 2.73488 2.55821 2.49980 2.49167 2.57464 2.17888 2.94170 2.97644 2.90168 2.78105 2.90622 2.06736 2.05930 2.06070 2.06116 2.64098 2.64628 2.85408 2.06567 2.06738 2.64156 2.64252 2.63541 2.04824 2.63034 2.04618 2.63266 2.05079 2.63147 2.05111 2.63118 2.04844 2.63397 2.04814 2.03912 2.04823 2.62847 2.04565 2.62926 2.04567 2.03950 2.12562 1.90835 2.24737 1.78901 1.79396 1.92959 1.97541 1.87486 1.91868 1.82599 1.93308 1.98825 1.88766 1.89757 1.91206 1.92607 1.84649 1.98910 1.87358 1.89080 1.90107 1.91054 1.89664 2.12256 2.08820 2.07136 1.93917 1.90997 1.91309 1.91713 1.91856 1.86441 2.11199 2.10613 2.06434 2.10564 2.09498 2.08251 2.10597 2.10015 2.07699 2.11675 2.08741 2.07902 2.11756 2.08680 2.07881 2.09906 2.08587 2.09824 2.09915 2.08559 2.09843 1.92684 2.14359 2.21273 2.08519 2.09949 2.09851 2.07806 2.10929 2.09583 2.07739 2.11015 2.09564 2.00657 2.12332 2.15325 2.08576 2.08515 2.11227 3.13430 3.18255 3.08930 0.00755 -1.35492 2.82148 0.77626 1.71424 -0.39254 -2.43776 -0.01000 3.12526 -3.08635 0.04890 -0.00295 3.12877 0.00758 -3.12737 -0.00281 -3.13434 3.10849 0.97823 -1.01900 -1.01351 3.13941 1.14218 1.12590 -1.00436 -3.00159 1.24259 -2.94924 -0.87769 -0.95091 1.14044 -3.07119 -3.02718 -0.93583 1.13572 2.41912 -0.77275 -1.69691 1.39440 0.31241 -2.87946 3.12682 1.00679 -1.03245 -1.03961 3.12355 1.08430 0.98666 -1.13336 3.11058 3.09320 -0.05986 0.00142 3.13155 -3.09249 0.03557 0.00029 3.12835 1.58881 -1.51106 -2.57855 0.60478 -0.53191 2.65142 -3.10171 0.04517 -0.00087 -3.13718 3.10180 -0.04515 0.00082 3.13706 -0.00157 3.13546 -3.13178 0.00525 -0.00187 3.13343 -3.13011 0.00519 0.00166 -3.13663 3.13799 -0.00030 -0.00156 3.13660 -3.13782 0.00034 -0.00002 3.14108 -3.13702 0.00408 0.00172 -3.13937 -3.13353 0.00856 -3.14031 -0.00241 -0.00200 3.13590 3.14027 0.00237 0.00207 -3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000706 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.574736e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3604 1.4473 1.3538 1.3228 1.3185 1.3624 1.153 1.5567 1.5751 1.5355 1.4717 1.5379 1.094 1.0897 1.0905 1.0907 1.3975 1.4004 1.5103 1.0931 1.094 1.3979 1.3984 1.3946 1.0839 1.3919 1.0828 1.3931 1.0852 1.3925 1.0854 1.3924 1.084 1.3938 1.0838 1.0791 1.0839 1.3909 1.0825 1.3913 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7916 109.3406 128.7625 102.5024 102.7868 110.5589 113.1829 107.4217 109.933 104.6201 110.7573 113.9176 108.155 108.7224 109.5532 110.3561 105.7972 113.9673 107.3457 108.3352 108.9232 109.4667 108.6712 121.6135 119.645 118.6804 111.1062 109.433 109.6116 109.8435 109.9256 106.8236 121.0079 120.6727 118.2776 120.644 120.0338 119.319 120.6628 120.3294 119.0033 121.2809 119.5997 119.1187 121.3275 119.565 119.1068 120.2673 119.5116 120.2206 120.2728 119.4957 120.2305 110.3994 122.8176 126.7818 119.4725 120.2922 120.2353 119.0643 120.8536 120.0818 119.0258 120.903 120.071 114.968 121.6571 123.3724 119.5055 119.4705 121.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 15 -1 179.5822 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0476211046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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0.000000 11.113973 2.140185 3.241275 2.146323 5.627624 3.756128 4.855412 2.853732 3.419140 6.047385 7.186579 4.718069 3.871839 3.436098 8.202846 7.483653 4.295463 3.904865 1.079054 4.314651 9.323819 8.691600 3.153422 9.529237 5.372689 4.620673 2.563224 3.727781 5.893432 6.515351 4.379768 3.654273 8.272379 6.947360 5.024833 4.410862 0.000000 11.338759 5.930336 6.660332 5.901152 6.886207 5.426995 6.220478 6.103653 3.892603 6.224532 7.361452 6.130503 3.400205 3.398505 8.661175 7.359457 2.153111 2.153843 5.437155 1.083875 9.770898 8.626837 6.591996 9.741912 7.263790 6.159262 6.032842 7.168803 5.304307 6.590996 4.287858 4.282305 8.921338 6.505331 2.484680 2.485323 5.051289 0.000000 2.863290 8.220197 7.678895 9.768831 7.152949 6.811327 5.381769 7.695304 7.725013 4.689132 3.414975 6.890304 8.685753 7.926860 2.158585 3.866465 9.697448 9.023355 9.449942 9.855000 1.082511 3.399765 8.717285 2.148467 4.951356 5.630961 8.620089 7.297688 5.481184 4.748994 8.798447 7.427303 2.476466 4.951812 10.500080 9.373434 10.161375 10.759913 0.000000 2.862703 7.484340 6.677454 8.158931 8.374258 6.754494 5.332709 7.639672 6.982225 4.685512 3.415698 7.594006 8.111982 6.399875 3.867398 2.158547 8.658335 7.079932 8.302453 8.196928 3.399638 1.082525 7.155504 2.148740 5.607234 4.868497 8.658818 7.698412 4.758343 5.495786 8.728090 5.657932 4.952574 2.476535 9.610605 6.939123 9.115394 8.860546 4.288523 0.000000 8.913642 3.133213 2.100790 2.153769 7.657244 5.183417 5.000828 4.474590 5.360476 6.184611 6.484850 6.564096 6.578176 4.634721 7.409089 6.192927 7.108070 5.358389 3.136353 6.580251 8.001392 6.879637 1.079258 7.749717 5.281427 4.049099 5.175849 4.708165 6.242156 7.098537 7.301615 3.780725 7.884772 5.710617 8.127881 5.204778 4.165621 7.289860 8.845853 6.978028 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5251,.7297,.4569;2.5098,1.6746,-1.1082;1.5256,2.5957,-.924;3.408,3.2136,.1726;1.5372,-2.7328,-2.649;1.5015,-.6508,-1.0521;.0111,-.2414,-.8669;2.2834,.4559,-1.8551;2.2184,-.9396,.2747;-.837,-1.2917,-.1301;-2.2633,-.8223,.0326;1.5281,-1.8335,-1.9275;3.0981,-2.0167,.4128;2.0393,-.0747,1.3614;-3.2338,-1.1212,-.9279;-2.6343,-.0337,1.1262;3.7823,-2.2268,1.6097;2.7238,-.2834,2.5552;3.6194,2.064,-.4374;3.5978,-1.3614,2.6848;-4.5398,-.6515,-.8072;-3.9343,.4456,1.2652;2.1154,3.4948,-.1536;-4.8774,.1314,.2918;-.4164,-.0541,-1.8563;-.027,.7127,-.3418;3.2599,.0628,-2.1396;1.7303,.7065,-2.7612;-.3977,-1.4909,.8508;-.8159,-2.235,-.684;3.2462,-2.7052,-.4111;1.3736,.7754,1.2797;-2.9703,-1.7349,-1.7833;-1.8984,.2077,1.8866;4.4558,-3.0715,1.6986;2.5767,.4022,3.3817;4.5284,1.4827,-.4235;4.129,-1.5246,3.6154;-5.2871,-.891,-1.5529;-4.2152,1.0518,2.117;1.6001,4.3842,.1755; 0.3422218 0.1121905 0.1048680 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= 652 652 652 652 652 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 9.31940931e-01 -1.30142393e-01 5.82575388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010487832 0.001850791 0.010053264 -0.002984223 -0.009707155 -0.005483393 0.011378253 -0.004789078 0.014523110 -0.005364511 0.014128445 -0.002924175 -0.000208223 -0.006839167 -0.001513349 0.000992031 -0.003633817 -0.001181835 0.000137263 0.001566190 0.004860219 -0.004284758 -0.007392682 0.001061417 0.000375459 0.000499061 -0.000119941 0.001928569 -0.001213927 -0.003056608 -0.000711319 -0.000483933 -0.002353476 -0.000338928 0.002217390 0.000331447 -0.001824580 -0.005090514 -0.001397772 0.002605027 0.002648555 0.004450472 -0.002024749 -0.005017719 -0.000454770 -0.001406293 0.004362182 -0.002866888 -0.001447085 -0.001958380 -0.004661684 0.001698948 0.004779779 0.000585932 -0.009133423 -0.003830618 -0.013639045 0.000054683 0.003445549 -0.004210851 0.000852084 -0.004825524 0.002505756 0.001589127 0.005313227 -0.000099507 0.003177771 0.013995812 0.010463311 -0.004525416 -0.000789291 -0.004213446 -0.000003616 -0.000599620 0.000543710 -0.000647305 0.000361210 -0.000426467 -0.000220790 0.000237061 -0.000734083 0.000384186 -0.000003269 0.000956083 -0.000329157 0.000922971 -0.000501007 -0.000433789 -0.000880834 0.000012966 -0.000103126 -0.000941576 0.000622129 -0.000499694 -0.000257313 0.000466604 -0.000572226 -0.001097025 -0.000200896 -0.000483569 0.000946136 -0.000758400 -0.000474289 -0.000552697 -0.001387815 0.000383734 0.001517903 0.000136965 0.000254852 -0.000450755 0.000014012 0.000035003 0.000948346 -0.001230761 0.000677884 -0.000550177 0.000876434 0.000786134 0.000799775 0.000516173 0.000222231 0.000364688 0.000436166 0.014523110 0.004099357 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75322924862 -1413.75323947753 -0.000010228908 -1413.75323951640 -0.000000038875 -1413.75323957486 -0.000000058457 -1413.75323957821 -0.000000003353 -1413.75323957919 -0.000000000976 -1413.75323957933 -0.000000000137 -1413.75323957929 0.000000000033 -1413.75323957930 -0.000000000005 -1413.75323957939 -0.000000000088 -1413.75323958 10 1.408522605139e+03 -7.355241088841e+03 2.509070769692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT86089.400S 2021-07-12T10:55:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.387033 0.078264 -0.124926 -0.101653 -0.236191 1.240158 -0.377985 -0.616412 0.415420 -1.312874 1.172895 -0.341589 -0.116257 -0.012072 -0.491831 -0.105743 -0.384865 -0.519859 -0.181355 -0.130363 -0.520860 -0.842525 -0.046758 0.589396 0.162449 0.204572 0.186899 0.202030 0.172895 0.166594 0.143759 0.127699 0.124277 0.123310 0.133098 0.128211 0.148100 0.130908 0.145476 0.144123 0.136548 -0.00000 -101.55611 -14.42352 -14.35796 -14.33292 -14.32334 -10.26244 -10.26055 -10.25872 -10.24395 -10.23686 -10.22820 -10.21687 -10.20196 -10.19992 -10.19938 -10.19927 -10.19822 -10.19806 -10.19710 -10.19538 -10.19498 -10.19291 -10.19228 -10.19124 -9.47067 -7.23523 -7.22551 -7.22521 -1.10378 -0.94247 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0.16211 0.16481 0.16641 0.16894 0.17010 0.17484 0.17521 0.17790 0.18317 0.18529 0.18670 0.18737 0.19345 0.19584 0.19876 0.20152 0.20335 0.20478 0.20702 0.20948 0.21243 0.21359 0.21449 0.21706 0.21891 0.22123 0.22493 0.22887 0.23103 0.23322 0.23669 0.23957 0.24278 0.24501 0.24646 0.24925 0.24995 0.25150 0.25469 0.25950 0.26050 0.26462 0.26540 0.27110 0.27185 0.27300 0.27767 0.28042 0.28285 0.28331 0.28949 0.29172 0.29514 0.29934 0.30283 0.30503 0.30869 0.30970 0.31582 0.31750 0.32165 0.32563 0.32968 0.33255 0.33672 0.33895 0.34328 0.34775 0.35215 0.35357 0.35620 0.36012 0.36783 0.37260 0.38221 0.38507 0.38945 0.39664 0.40277 0.41717 0.42808 0.43979 0.44533 0.44850 0.45310 0.46354 0.46939 0.47735 0.47908 0.49852 0.50301 0.51074 0.51703 0.51830 0.52584 0.53117 0.53589 0.54568 0.55448 0.55874 0.56086 0.56505 0.57341 0.57502 0.58383 0.58633 0.59046 0.59348 0.59825 0.60396 0.61084 0.61368 0.61774 0.62382 0.62599 0.63541 0.64316 0.65077 0.66130 0.66258 0.66941 0.67204 0.67267 0.67954 0.68377 0.68827 0.69151 0.69729 0.69910 0.70337 0.70634 0.71200 0.71303 0.71748 0.72130 0.72860 0.73163 0.73442 0.73550 0.74124 0.74527 0.75575 0.76170 0.76245 0.77078 0.77183 0.77535 0.79133 0.79479 0.80226 0.80549 0.81263 0.81894 0.82841 0.83575 0.84038 0.84370 0.84695 0.85065 0.85775 0.85824 0.86351 0.86625 0.87102 0.87209 0.87664 0.88662 0.89542 0.90028 0.90851 0.91255 0.91450 0.92054 0.92278 0.93437 0.94441 0.94847 0.95341 0.96267 0.96563 0.97199 0.98058 0.98852 0.99316 0.99763 1.01044 1.01224 1.02083 1.02553 1.02806 1.03259 1.04686 1.04757 1.06237 1.06725 1.06762 1.08133 1.08318 1.08935 1.09862 1.10642 1.12018 1.12506 1.13908 1.14236 1.15422 1.16719 1.17369 1.18618 1.20504 1.22320 1.22492 1.23581 1.25090 1.26766 1.28154 1.29509 1.30311 1.31018 1.31737 1.33031 1.34729 1.35406 1.37004 1.40122 1.41380 1.42447 1.43886 1.45223 1.46880 1.47245 1.48692 1.49044 1.49429 1.50253 1.51387 1.52643 1.52800 1.54303 1.54835 1.55189 1.55680 1.56337 1.57222 1.57901 1.59889 1.61266 1.61531 1.61667 1.62513 1.63150 1.63895 1.64970 1.65461 1.65746 1.66290 1.67070 1.67603 1.68340 1.69169 1.69268 1.70045 1.71443 1.71794 1.72561 1.74100 1.74793 1.75314 1.76606 1.76790 1.77638 1.78093 1.78278 1.79190 1.80262 1.81450 1.82218 1.82782 1.83961 1.85401 1.86469 1.87499 1.88198 1.89930 1.89985 1.91111 1.92499 1.92713 1.93219 1.94202 1.94309 1.94977 1.95662 1.96193 1.96931 1.97858 1.97985 1.99094 2.00391 2.02101 2.02958 2.03999 2.05303 2.06730 2.06880 2.08097 2.09098 2.09421 2.10532 2.11138 2.11947 2.15851 2.16125 2.16904 2.18040 2.19766 2.21928 2.23161 2.25031 2.26710 2.27727 2.29137 2.29776 2.30906 2.31155 2.31987 2.33155 2.33943 2.36218 2.37268 2.38408 2.39481 2.39608 2.40281 2.41283 2.41902 2.42086 2.42837 2.45049 2.46280 2.47683 2.50417 2.51429 2.52985 2.54370 2.55252 2.57602 2.58202 2.59707 2.60952 2.61288 2.62196 2.62946 2.64230 2.65311 2.66227 2.66560 2.67737 2.67997 2.69610 2.69795 2.70801 2.71752 2.72864 2.73831 2.74234 2.74816 2.75845 2.76142 2.77018 2.77302 2.78587 2.79256 2.79760 2.80442 2.81222 2.82790 2.83270 2.83341 2.84399 2.85551 2.86268 2.86672 2.87686 2.89381 2.89964 2.90961 2.91319 2.91834 2.92658 2.93991 2.94241 2.94707 2.96006 2.97122 2.97361 2.99073 3.00840 3.01618 3.03683 3.05006 3.07805 3.08866 3.09939 3.12191 3.12704 3.15177 3.17524 3.18940 3.19189 3.21114 3.21527 3.25073 3.30965 3.34506 3.38421 3.38681 3.38872 3.45697 3.48983 3.50844 3.51698 3.52698 3.55464 3.56387 3.59903 3.62992 3.66363 3.67193 3.67827 3.73863 3.79328 3.80505 3.81185 3.83376 3.84646 3.89270 3.94393 3.97658 3.98077 3.98899 4.01923 4.03299 4.03560 4.06867 4.11699 4.13924 4.14371 4.15131 4.16996 4.19730 4.27375 4.32780 4.38875 4.45866 4.64081 4.65889 4.80029 4.83130 4.83751 5.08538 5.42036 9.77840 23.54863 23.60990 23.76999 23.86511 23.88012 23.91666 23.92995 23.93776 23.94409 23.94836 23.95310 23.98662 24.05898 24.06598 24.08648 24.08793 24.16947 24.17981 24.37193 25.83177 26.12559 26.60368 35.47668 35.52502 35.67161 35.89887 215.76946 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 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371944 0.069045 -0.139778 -0.113186 -0.234791 1.186690 -0.392038 -0.612200 0.386459 -1.331307 1.295972 -0.278651 -0.142936 -0.010900 -0.531659 -0.265379 -0.325398 -0.482590 -0.149528 -0.160044 -0.733005 -0.919146 -0.055343 0.971769 0.160951 0.205500 0.185552 0.201625 0.172229 0.163309 0.144229 0.127039 0.125220 0.127241 0.134477 0.130068 0.148942 0.132418 0.148758 0.147100 0.141340 -0.00000 9.77490712e-01 -1.25460207e-01 5.62791376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4845 -0.3189 1.4305 2.8846 -157.3265 -163.3635 -146.2805 -5.7232 4.0268 -6.2421 -1.6697 -7.7066 9.3763 -5.7232 4.0268 -6.2421 100.5675 24.3876 36.8933 -41.5217 -61.6951 -23.3688 -5.1185 31.9005 32.9564 -43.7055 -10558.9737 -2613.1980 -1745.9321 -190.5253 73.3142 -141.1107 -93.0600 85.0481 -89.1272 -2250.2202 -1859.0541 -826.9865 -58.9728 44.7558 21.5637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1413.7532396 4.088E-9 5.865E-6 -3.04047,-3.6441177,6.6845876,4.2626406,-0.9598691,-6.1150227 C01 [X(C19H17Cl1N4)] -0.5126165 0.4813515 -0.8907792 0.000000107 0.000000529 0.000000120 -0.000020112 -0.000021119 -0.000021920 0.000003584 0.000010029 0.000011088 -0.000008817 0.000012337 -0.000000338 -0.000000069 0.000002686 0.000001089 0.000000854 0.000003644 -0.000005729 -0.000001977 -0.000001352 -0.000010212 0.000008008 0.000029339 0.000007717 -0.000001534 -0.000007890 0.000011021 -0.000005322 0.000001785 0.000004489 -0.000001032 -0.000002005 0.000000584 0.000003375 -0.000004851 -0.000001393 0.000001538 0.000002276 -0.000002056 -0.000000477 -0.000002514 0.000000456 -0.000002498 -0.000002466 -0.000000969 -0.000001426 0.000004272 -0.000001541 -0.000001718 -0.000005479 -0.000001189 0.000001728 0.000003267 -0.000000363 0.000013880 -0.000015449 -0.000001458 0.000000602 0.000004015 -0.000001920 0.000004229 0.000000426 0.000002484 0.000002715 0.000001704 0.000000884 0.000011487 -0.000008289 0.000004647 0.000001273 0.000000004 0.000002874 -0.000000887 0.000000104 0.000002989 0.000000031 0.000004506 0.000002157 -0.000002669 -0.000007030 0.000001287 -0.000001347 -0.000003834 0.000001260 0.000000825 -0.000000355 -0.000002787 0.000001102 -0.000001673 -0.000002273 -0.000000256 -0.000002068 -0.000000759 0.000001906 0.000000937 0.000001795 -0.000000234 -0.000000390 0.000000172 -0.000000534 0.000000477 -0.000000601 0.000000163 -0.000000985 -0.000000422 -0.000000299 -0.000000071 0.000001351 -0.000002579 0.000003981 0.000000335 -0.000000449 -0.000000402 -0.000001003 -0.000001220 -0.000000820 -0.000000559 -0.000001078 0.000001088 -0.000001375 -0.000000872 0.000001637 0.000000064 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3703,-.2166,3.6955;-3.1551,.728,.3196;-2.5325,1.32,1.3745;-3.776,2.8311,.2353;-1.7179,-3.4943,-1.3691;-1.5814,-.9483,-.7484;-.3814,-.779,.2286;-2.9421,-.6656,-.0073;-1.4724,-.0633,-1.9986;.9865,-1.0827,-.4053;2.1043,-.8793,.5897;-1.6494,-2.3705,-1.1205;-1.8107,-.5425,-3.267;-1.0824,1.2752,-1.8678;2.5559,-1.9321,1.3907;2.6804,.3825,.7673;-1.759,.2955,-4.3806;-1.0329,2.112,-2.979;-3.8844,1.6532,-.3473;-1.3701,1.6251,-4.2408;3.5541,-1.7397,2.3433;3.6793,.5956,1.7138;-2.9391,2.5752,1.2794;4.1066,-.4724,2.4965;-.543,-1.4405,1.0849;-.3968,.2342,.6294;-3.7661,-.9785,-.6494;-2.98,-1.2444,.9164;1.1381,-.4335,-1.2716;.9994,-2.1122,-.7752;-2.1067,-1.5774,-3.3949;-.8265,1.6777,-.8957;2.1266,-2.9212,1.2681;2.3485,1.2139,.1536;-2.0198,-.0969,-5.3568;-.7356,3.1468,-2.855;-4.4561,1.4203,-1.2323;-1.3293,2.2767,-5.106;3.9018,-2.561,2.9567;4.1237,1.5743,1.8424;-2.6292,3.3263,1.9898; Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF22 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3703,-.2166,3.6955;-3.1551,.728,.3196;-2.5325,1.32,1.3745;-3.776,2.8311,.2353;-1.7179,-3.4943,-1.3691;-1.5814,-.9483,-.7484;-.3814,-.779,.2286;-2.9421,-.6656,-.0073;-1.4724,-.0633,-1.9986;.9865,-1.0827,-.4053;2.1043,-.8793,.5897;-1.6494,-2.3705,-1.1205;-1.8107,-.5425,-3.267;-1.0824,1.2752,-1.8678;2.5559,-1.9321,1.3907;2.6804,.3825,.7673;-1.759,.2955,-4.3806;-1.0329,2.112,-2.979;-3.8844,1.6532,-.3473;-1.3701,1.6251,-4.2408;3.5541,-1.7397,2.3432;3.6793,.5956,1.7138;-2.9391,2.5752,1.2794;4.1066,-.4724,2.4965;-.543,-1.4405,1.0849;-.3968,.2342,.6294;-3.7661,-.9785,-.6494;-2.98,-1.2444,.9164;1.1381,-.4335,-1.2716;.9994,-2.1122,-.7752;-2.1067,-1.5774,-3.3949;-.8265,1.6777,-.8957;2.1266,-2.9212,1.2681;2.3485,1.2139,.1536;-2.0198,-.0969,-5.3568;-.7356,3.1468,-2.855;-4.4561,1.4203,-1.2323;-1.3293,2.2767,-5.106;3.9018,-2.561,2.9567;4.1237,1.5743,1.8424;-2.6292,3.3263,1.9898; Optimization fenbuconazole CONF22 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3604 1.4473 1.3538 1.3228 1.3185 1.3624 1.153 1.5567 1.5751 1.5355 1.4717 1.5379 1.094 1.0897 1.0905 1.0907 1.3975 1.4004 1.5103 1.0931 1.094 1.3979 1.3984 1.3946 1.0839 1.3919 1.0828 1.3931 1.0852 1.3925 1.0854 1.3924 1.084 1.3938 1.0838 1.0791 1.0839 1.3909 1.0825 1.3913 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7916 109.3406 128.7625 102.5024 102.7868 110.5589 113.1829 107.4217 109.933 104.6201 110.7573 113.9176 108.155 108.7224 109.5532 110.3561 105.7972 113.9673 107.3457 108.3352 108.9232 109.4667 108.6712 121.6135 119.645 118.6804 111.1062 109.433 109.6116 109.8435 109.9256 106.8236 121.0079 120.6727 118.2776 120.644 120.0338 119.319 120.6628 120.3294 119.0033 121.2809 119.5997 119.1187 121.3275 119.565 119.1068 120.2673 119.5116 120.2206 120.2728 119.4957 120.2305 110.3994 122.8176 126.7818 119.4725 120.2922 120.2353 119.0643 120.8536 120.0818 119.0258 120.903 120.071 114.968 121.6571 123.3724 119.5055 119.4705 121.0236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 15 15 -1 -2 179.5822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3465 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.0063 0.4313 -77.6245 161.6678 44.4845 98.2299 -22.4779 -139.6611 -0.5694 179.064 -176.8356 2.7978 -0.1707 179.2667 0.43 -179.1853 -0.1573 -179.5839 178.1069 56.0519 -58.3817 -58.0645 179.8805 65.447 64.5144 -57.5406 -171.9742 71.2005 -168.9771 -50.2835 -54.479 65.3434 -175.9631 -173.4396 -53.6172 65.0763 138.5967 -44.2829 -97.2325 79.888 17.8915 -164.988 179.1548 57.6868 -59.1543 -59.5643 178.9678 62.1266 56.534 -64.934 178.2248 177.2297 -3.4271 0.0822 179.4255 -177.189 2.0359 0.0159 179.2408 91.0256 -86.5831 -147.747 34.6444 -30.4819 151.9094 -177.7142 2.5883 -0.0497 -179.7471 177.7196 -2.587 0.0469 179.7403 -0.09 179.6488 -179.438 0.3008 -0.1071 179.5328 -179.3422 0.2977 0.0949 -179.7158 179.7938 -0.0169 -0.0894 179.7142 -179.7841 0.0195 -0.0016 179.9701 -179.7385 0.2331 0.0994 -179.8723 -179.5379 0.4905 -179.9267 -0.1382 -0.1145 179.6739 179.924 0.1355 0.1187 -179.6698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00208 0.00317 0.00452 0.00527 0.00619 0.00899 0.01568 0.01618 0.01719 0.01731 0.01737 0.01789 0.02008 0.02223 0.02231 0.02308 0.02381 0.02480 0.02544 0.02608 0.02653 0.02826 0.02826 0.02853 0.02960 0.03711 0.03877 0.03941 0.04314 0.04409 0.04453 0.05352 0.05603 0.05803 0.05952 0.06719 0.07211 0.07388 0.07733 0.07970 0.08361 0.08579 0.10853 0.10903 0.11077 0.11291 0.11570 0.11637 0.11850 0.11915 0.12157 0.12275 0.12392 0.12632 0.12998 0.13556 0.15909 0.17281 0.17831 0.17889 0.18451 0.18679 0.18798 0.19413 0.19448 0.19622 0.20215 0.21521 0.21814 0.22607 0.23511 0.25319 0.25576 0.25880 0.25961 0.28339 0.29070 0.29227 0.30705 0.31400 0.32066 0.32730 0.32928 0.33323 0.33825 0.33863 0.34359 0.34583 0.35172 0.35453 0.35489 0.35607 0.35705 0.35798 0.35965 0.36020 0.36143 0.36634 0.36978 0.37105 0.40459 0.41073 0.41186 0.41531 0.41897 0.42758 0.46284 0.46331 0.46368 0.46481 0.46795 0.50447 0.50505 0.50899 0.60180 1.24642 Angle between quadratic step and forces= 73.41 degrees. 1 2 0.00020016 0.00000003 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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32717 2.57085 2.73491 2.55823 2.49981 2.49166 2.57463 2.17888 2.94171 2.97643 2.90170 2.78105 2.90622 2.06736 2.05929 2.06069 2.06115 2.64097 2.64629 2.85408 2.06566 2.06737 2.64155 2.64252 2.63541 2.04824 2.63033 2.04618 2.63265 2.05079 2.63146 2.05111 2.63117 2.04844 2.63397 2.04814 2.03912 2.04823 2.62847 2.04565 2.62925 2.04568 2.03950 2.12566 1.90835 2.24733 1.78901 1.79397 1.92962 1.97541 1.87486 1.91869 1.82597 1.93308 1.98824 1.88766 1.89756 1.91206 1.92608 1.84651 1.98910 1.87354 1.89081 1.90107 1.91055 1.89667 2.12256 2.08820 2.07136 1.93917 1.90997 1.91308 1.91713 1.91856 1.86442 2.11199 2.10614 2.06433 2.10564 2.09498 2.08251 2.10596 2.10014 2.07700 2.11675 2.08741 2.07901 2.11757 2.08680 2.07881 2.09906 2.08587 2.09825 2.09916 2.08559 2.09842 1.92683 2.14357 2.21276 2.08519 2.09949 2.09850 2.07806 2.10929 2.09582 2.07739 2.11015 2.09563 2.00657 2.12332 2.15325 2.08576 2.08515 2.11226 3.13430 3.18255 3.08934 0.00753 -1.35480 2.82163 0.77640 1.71443 -0.39231 -2.43755 -0.00994 3.12526 -3.08636 0.04883 -0.00298 3.12879 0.00750 -3.12737 -0.00275 -3.13433 3.10855 0.97829 -1.01895 -1.01342 3.13951 1.14226 1.12599 -1.00427 -3.00152 1.24268 -2.94921 -0.87761 -0.95084 1.14046 -3.07113 -3.02709 -0.93580 1.13580 2.41897 -0.77288 -1.69703 1.39431 0.31227 -2.87958 3.12684 1.00683 -1.03244 -1.03959 3.12358 1.08431 0.98670 -1.13331 3.11061 3.09324 -0.05981 0.00144 3.13157 -3.09253 0.03553 0.00028 3.12834 1.58870 -1.51116 -2.57867 0.60466 -0.53201 2.65132 -3.10170 0.04518 -0.00087 -3.13718 3.10179 -0.04515 0.00082 3.13706 -0.00157 3.13546 -3.13178 0.00525 -0.00187 3.13344 -3.13011 0.00520 0.00166 -3.13663 3.13799 -0.00030 -0.00156 3.13661 -3.13782 0.00034 -0.00003 3.14107 -3.13703 0.00407 0.00173 -3.13936 -3.13353 0.00856 -3.14031 -0.00241 -0.00200 3.13590 3.14027 0.00236 0.00207 -3.13583 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00007 -0.00002 -0.00003 0.00002 0.00003 -0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00002 0.00007 -0.00001 0.00000 -0.00003 -0.00006 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 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-0.00002 -0.00003 0.00002 0.00003 -0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00002 0.00007 -0.00001 0.00000 -0.00003 -0.00006 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00015 0.00003 -0.00018 -0.00024 -0.00020 -0.00039 -0.00046 -0.00042 -0.00005 0.00002 0.00015 0.00022 0.00001 -0.00003 0.00005 -0.00003 -0.00004 0.00000 -0.00010 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00011 -0.00013 -0.00010 -0.00007 0.00004 -0.00005 -0.00004 0.00007 -0.00002 -0.00007 0.00004 -0.00005 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 -0.00008 -0.00009 -0.00007 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00022 0.00020 0.00023 0.00021 0.00020 0.00018 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 3.32717 2.57092 2.73484 2.55820 2.49979 2.49169 2.57466 2.17888 2.94169 2.97645 2.90166 2.78105 2.90621 2.06737 2.05930 2.06071 2.06116 2.64098 2.64629 2.85408 2.06567 2.06738 2.64155 2.64253 2.63541 2.04824 2.63034 2.04619 2.63266 2.05079 2.63146 2.05111 2.63118 2.04844 2.63397 2.04814 2.03912 2.04823 2.62847 2.04565 2.62926 2.04568 2.03951 2.12558 1.90834 2.24741 1.78901 1.79396 1.92959 1.97539 1.87486 1.91872 1.82598 1.93309 1.98824 1.88767 1.89757 1.91207 1.92607 1.84648 1.98913 1.87361 1.89080 1.90107 1.91053 1.89661 2.12258 2.08820 2.07135 1.93917 1.90997 1.91310 1.91713 1.91856 1.86440 2.11200 2.10612 2.06434 2.10564 2.09498 2.08250 2.10598 2.10015 2.07698 2.11675 2.08741 2.07901 2.11756 2.08680 2.07881 2.09906 2.08587 2.09825 2.09915 2.08558 2.09843 1.92685 2.14361 2.21271 2.08518 2.09949 2.09851 2.07807 2.10927 2.09584 2.07739 2.11014 2.09565 2.00658 2.12333 2.15323 2.08577 2.08515 2.11226 3.13431 3.18255 3.08919 0.00755 -1.35498 2.82139 0.77620 1.71404 -0.39277 -2.43796 -0.00999 3.12528 -3.08621 0.04905 -0.00297 3.12876 0.00756 -3.12740 -0.00278 -3.13433 3.10845 0.97817 -1.01905 -1.01352 3.13939 1.14217 1.12588 -1.00440 -3.00162 1.24262 -2.94917 -0.87767 -0.95087 1.14052 -3.07116 -3.02716 -0.93576 1.13574 2.41897 -0.77285 -1.69705 1.39432 0.31228 -2.87954 3.12677 1.00675 -1.03250 -1.03964 3.12352 1.08428 0.98662 -1.13340 3.11054 3.09325 -0.05981 0.00141 3.13154 -3.09254 0.03554 0.00031 3.12838 1.58891 -1.51096 -2.57844 0.60487 -0.53181 2.65150 -3.10172 0.04515 -0.00088 -3.13718 3.10182 -0.04514 0.00083 3.13706 -0.00157 3.13546 -3.13178 0.00525 -0.00188 3.13342 -3.13014 0.00516 0.00167 -3.13663 3.13800 -0.00030 -0.00157 3.13660 -3.13782 0.00035 -0.00001 3.14108 -3.13701 0.00408 0.00172 -3.13937 -3.13353 0.00856 -3.14032 -0.00242 -0.00199 3.13590 3.14027 0.00237 0.00207 -3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000869 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.727511e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3604 1.4473 1.3538 1.3228 1.3185 1.3624 1.153 1.5567 1.5751 1.5355 1.4717 1.5379 1.094 1.0897 1.0905 1.0907 1.3975 1.4004 1.5103 1.0931 1.094 1.3979 1.3984 1.3946 1.0839 1.3919 1.0828 1.3931 1.0852 1.3925 1.0854 1.3924 1.084 1.3938 1.0838 1.0791 1.0839 1.3909 1.0825 1.3913 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7916 109.3406 128.7625 102.5024 102.7868 110.5589 113.1829 107.4217 109.933 104.6201 110.7573 113.9176 108.155 108.7224 109.5532 110.3561 105.7972 113.9673 107.3457 108.3352 108.9232 109.4667 108.6712 121.6135 119.645 118.6804 111.1062 109.433 109.6116 109.8435 109.9256 106.8236 121.0079 120.6727 118.2776 120.644 120.0338 119.319 120.6628 120.3294 119.0033 121.2809 119.5997 119.1187 121.3275 119.565 119.1068 120.2673 119.5116 120.2206 120.2728 119.4957 120.2305 110.3994 122.8176 126.7818 119.4725 120.2922 120.2353 119.0643 120.8536 120.0818 119.0258 120.903 120.071 114.968 121.6571 123.3724 119.5055 119.4705 121.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 15 -1 179.5822 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.0063 0.4313 -77.6245 161.6678 44.4845 98.2299 -22.4779 -139.6611 -0.5694 179.064 -176.8356 2.7978 -0.1707 179.2667 0.43 -179.1853 -0.1573 -179.5839 178.1069 56.0519 -58.3817 -58.0645 179.8805 65.447 64.5144 -57.5406 -171.9742 71.2005 -168.9771 -50.2835 -54.479 65.3434 -175.9631 -173.4396 -53.6172 65.0763 138.5967 -44.2829 -97.2325 79.888 17.8915 -164.988 179.1548 57.6868 -59.1543 -59.5643 178.9678 62.1266 56.534 -64.934 178.2248 177.2297 -3.4271 0.0822 179.4255 -177.189 2.0359 0.0159 179.2408 91.0256 -86.5831 -147.747 34.6444 -30.4819 151.9094 -177.7142 2.5883 -0.0497 -179.7471 177.7196 -2.587 0.0469 179.7403 -0.09 179.6488 -179.438 0.3008 -0.1071 179.5328 -179.3422 0.2977 0.0949 -179.7158 179.7938 -0.0169 -0.0894 179.7142 -179.7841 0.0195 -0.0016 179.9701 -179.7385 0.2331 0.0994 -179.8723 -179.5379 0.4905 -179.9267 -0.1382 -0.1145 179.6739 179.924 0.1355 0.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 2023.9417817022 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 -0.0473072718 0.000000 9.217940 0.000000 8.378647 1.360435 0.000000 10.242868 2.194431 2.264439 0.000000 9.307814 4.769223 5.600728 6.842579 0.000000 8.283053 2.535209 3.249060 4.479728 2.624158 0.000000 6.739197 3.158009 3.216553 4.955496 3.422240 1.556687 0.000000 9.110917 1.447253 2.453543 3.602956 3.369663 1.575057 2.574125 0.000000 8.903285 2.971761 3.796678 4.321392 3.496874 1.535512 2.581288 2.547087 0.000000 6.065032 4.577873 4.617793 6.197590 3.749426 2.594151 1.537906 3.970700 3.102232 0.000000 4.555389 5.506137 5.191587 6.962114 5.028371 3.921677 2.513764 5.086138 4.489772 1.510313 0.000000 8.781191 3.733867 4.541398 5.780763 1.153015 1.471668 2.441494 2.411795 2.474948 3.019586 4.386249 0.000000 10.007470 4.035572 5.053115 5.245052 3.510539 2.561382 3.784004 3.452679 1.397543 4.037990 5.505921 2.824040 0.000000 8.649435 3.062703 3.552094 3.754937 4.837474 2.538884 3.017697 3.269074 1.400354 3.461074 4.564683 3.764492 2.406780 0.000000 4.021927 6.390495 6.038842 8.007251 5.321834 4.760302 3.362633 5.812621 5.586301 2.531841 1.397851 4.917609 6.533947 5.843107 0.000000 4.021026 5.862800 5.331204 6.925624 6.240072 4.714958 3.318674 5.771602 5.009468 2.528087 1.398360 5.467179 6.107491 4.679674 2.400302 0.000000 10.784787 4.922168 5.896501 5.639508 4.840815 3.843306 4.929225 4.631268 2.425876 5.023911 6.403822 4.212809 1.394601 2.780587 7.542419 6.798264 0.000000 9.537905 4.159334 4.672208 4.286523 5.872955 3.826423 4.367088 4.493469 2.426211 4.572495 5.614734 4.891513 2.781070 1.391911 6.951848 5.551073 2.406472 0.000000 10.270810 1.353755 2.214344 1.318532 5.677600 3.497539 4.303368 2.525967 3.389820 5.586995 6.569353 4.667265 4.200807 3.210324 7.573141 6.778922 4.756910 3.907422 0.000000 10.573985 4.978761 5.742460 5.222878 5.880157 4.343220 5.170423 5.063676 2.808728 5.253246 6.455787 5.077333 2.416819 2.415836 7.731812 6.559851 1.392355 1.393835 4.634864 0.000000 2.728891 7.429520 6.880882 8.891929 6.682365 6.046301 4.569718 6.991425 6.850373 3.818246 2.432515 6.282692 7.854273 6.951244 1.393137 2.783981 8.808000 8.012624 8.607110 8.883652 0.000000 2.728759 6.976340 6.263034 7.922429 7.440487 6.010015 4.536960 6.956715 6.384047 3.815583 2.432969 6.725031 7.499605 5.996947 2.784901 1.392509 8.173529 6.821033 7.910489 7.874870 2.421843 0.000000 9.092655 2.092816 1.322844 1.362436 6.733855 4.286065 4.347051 3.486928 4.456233 5.623945 6.151803 5.646468 5.627081 3.878435 7.107902 6.053800 6.214921 4.688588 2.095218 5.816980 7.868350 6.921669 0.000000 1.760662 7.675405 6.967721 8.840944 7.615714 6.565729 5.037758 7.482730 7.176250 4.304439 2.794729 7.058128 8.260606 7.001932 2.399621 2.398964 9.071328 7.941948 8.744246 8.932241 1.390924 1.391341 7.772423 0.000000 6.578797 3.480085 3.414978 5.424085 3.408849 2.163651 1.093999 2.747559 3.502560 2.165219 2.751118 2.636775 4.620875 4.047770 3.152518 3.716800 5.862025 5.419902 4.773585 6.200383 4.296458 4.729587 4.680240 4.954693 0.000000 6.547022 2.819173 2.509002 4.279986 4.431815 2.167901 1.089728 2.773753 2.855128 2.172234 2.738089 3.378703 4.217206 2.791043 3.740432 3.083879 5.192239 4.117230 3.889839 5.157611 4.737432 4.233322 3.516489 4.926072 1.741675 0.000000 10.145579 2.055408 3.301681 3.910987 3.323036 2.187223 3.502492 1.090472 2.814009 4.760024 6.000621 2.576813 3.296323 3.710277 6.711125 6.739215 4.424141 4.738014 2.651650 5.041587 7.944895 7.968469 4.127135 8.493107 3.689120 3.802400 0.000000 8.860463 2.068174 2.643152 4.207993 3.446489 2.194424 2.728128 1.090715 3.487762 4.184061 5.107908 2.680907 4.400098 4.207280 5.598586 5.891475 5.649749 5.498260 3.288011 6.117372 6.706440 6.954692 3.837040 7.301597 2.450684 2.990244 1.772098 0.000000 6.529198 4.723538 4.852743 6.089032 4.187452 2.816720 2.163015 4.277861 2.734996 1.093102 2.144001 3.397806 3.562150 2.864523 3.368072 2.683571 4.311637 3.755991 5.516678 4.398277 4.539873 4.053310 5.672958 4.797089 3.064801 2.532868 4.973444 4.733217 0.000000 6.533414 5.150237 5.373556 6.947085 3.105831 2.831179 2.165971 4.268204 3.435753 1.094007 2.145716 2.683651 4.070580 4.123398 2.673264 3.380652 5.138531 5.179836 6.181664 5.620721 4.048487 4.550773 6.457904 4.800822 2.507979 3.070505 4.900098 4.410208 1.756117 0.000000 10.393753 4.495698 5.596673 5.949737 2.815985 2.770455 4.091930 3.606184 2.155049 4.330099 5.839247 2.451742 1.083881 3.393873 6.690831 6.639342 2.144777 3.864854 4.783801 3.393219 8.062078 8.018597 6.307587 8.633314 4.746774 4.732899 3.263405 4.411378 4.042936 4.098337 0.000000 7.941498 2.793072 2.862242 3.362953 5.269598 2.736308 2.738239 3.279708 2.159813 3.338770 4.163441 4.137138 3.394324 1.082791 5.449669 4.091629 3.863199 2.138075 3.106827 3.389364 6.431101 5.318120 3.162246 6.361251 3.704924 2.143468 3.969599 4.057135 2.908214 4.208559 4.298865 0.000000 4.871265 6.489396 6.301248 8.306408 4.697093 4.659123 3.458187 5.692629 5.638372 2.734994 2.151817 4.501842 6.459675 6.143402 1.085233 3.387040 7.573121 7.304309 7.724425 7.952579 2.142424 3.870100 7.474699 3.380276 3.058226 4.090480 6.494206 5.386337 3.689984 2.469818 6.439683 5.878161 0.000000 4.870577 5.527459 5.032480 6.334968 6.404807 4.575202 3.380772 5.616880 4.567575 2.728020 2.152041 5.518594 5.664347 3.982565 3.386884 1.085400 6.186580 4.696109 6.268412 5.771285 3.869350 2.141870 5.574832 3.379920 4.034132 2.953490 6.545241 5.917642 2.492018 3.707593 6.342843 3.375886 4.288461 0.000000 11.686368 5.847302 6.897889 6.552058 5.247392 4.706805 5.860600 5.458083 3.402714 5.875910 7.278809 4.822089 2.146928 3.864532 8.356632 7.734731 1.083988 3.392198 5.624509 2.152448 9.646633 9.107830 7.212832 9.967330 6.743957 6.211155 5.097654 6.449116 5.174384 5.845313 2.459324 4.947179 8.310093 7.152952 0.000000 9.565741 4.667136 4.945167 4.346684 6.875869 4.682166 5.004656 5.245231 3.403163 5.182238 6.011709 5.855297 3.864843 2.144212 7.392937 5.694894 3.391874 1.083831 4.293505 2.153755 8.324750 6.846472 4.719670 8.073693 6.050059 4.554047 5.573747 6.208329 4.340088 5.915533 4.948659 2.450555 7.874842 4.722237 4.293043 0.000000 11.113973 2.140185 3.241275 2.146323 5.627624 3.756128 4.855412 2.853732 3.419140 6.047385 7.186579 4.718069 3.871839 3.436098 8.202846 7.483653 4.295463 3.904865 1.079054 4.314651 9.323819 8.691600 3.153422 9.529237 5.372689 4.620673 2.563224 3.727781 5.893432 6.515351 4.379768 3.654273 8.272379 6.947360 5.024833 4.410862 0.000000 11.338759 5.930336 6.660332 5.901152 6.886207 5.426995 6.220478 6.103653 3.892603 6.224532 7.361452 6.130503 3.400205 3.398505 8.661175 7.359457 2.153111 2.153843 5.437155 1.083875 9.770898 8.626837 6.591996 9.741912 7.263790 6.159262 6.032842 7.168803 5.304307 6.590996 4.287858 4.282305 8.921338 6.505331 2.484680 2.485323 5.051289 0.000000 2.863290 8.220197 7.678895 9.768831 7.152949 6.811327 5.381769 7.695304 7.725013 4.689132 3.414975 6.890304 8.685753 7.926860 2.158585 3.866465 9.697448 9.023355 9.449942 9.855000 1.082511 3.399765 8.717285 2.148467 4.951356 5.630961 8.620089 7.297688 5.481184 4.748994 8.798447 7.427303 2.476466 4.951812 10.500080 9.373434 10.161375 10.759913 0.000000 2.862703 7.484340 6.677454 8.158931 8.374258 6.754494 5.332709 7.639672 6.982225 4.685512 3.415698 7.594006 8.111982 6.399875 3.867398 2.158547 8.658335 7.079932 8.302453 8.196928 3.399638 1.082525 7.155504 2.148740 5.607234 4.868497 8.658818 7.698412 4.758343 5.495786 8.728090 5.657932 4.952574 2.476535 9.610605 6.939123 9.115394 8.860546 4.288523 0.000000 8.913642 3.133213 2.100790 2.153769 7.657244 5.183417 5.000828 4.474590 5.360476 6.184611 6.484850 6.564096 6.578176 4.634721 7.409089 6.192927 7.108070 5.358389 3.136353 6.580251 8.001392 6.879637 1.079258 7.749717 5.281427 4.049099 5.175849 4.708165 6.242156 7.098537 7.301615 3.780725 7.884772 5.710617 8.127881 5.204778 4.165621 7.289860 8.845853 6.978028 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5251,.7297,.4569;2.5098,1.6746,-1.1082;1.5256,2.5957,-.924;3.408,3.2136,.1726;1.5372,-2.7328,-2.649;1.5015,-.6508,-1.0521;.0111,-.2414,-.8669;2.2834,.4559,-1.8551;2.2184,-.9396,.2747;-.837,-1.2917,-.1301;-2.2633,-.8223,.0326;1.5281,-1.8335,-1.9275;3.0981,-2.0167,.4128;2.0393,-.0747,1.3614;-3.2338,-1.1212,-.9279;-2.6343,-.0337,1.1262;3.7823,-2.2268,1.6097;2.7238,-.2834,2.5552;3.6194,2.064,-.4374;3.5978,-1.3614,2.6848;-4.5398,-.6515,-.8072;-3.9343,.4456,1.2652;2.1154,3.4948,-.1536;-4.8774,.1314,.2918;-.4164,-.0541,-1.8563;-.027,.7127,-.3418;3.2599,.0628,-2.1396;1.7303,.7065,-2.7612;-.3977,-1.4909,.8508;-.8159,-2.235,-.684;3.2462,-2.7052,-.4111;1.3736,.7754,1.2797;-2.9703,-1.7349,-1.7833;-1.8984,.2077,1.8866;4.4558,-3.0715,1.6986;2.5767,.4022,3.3817;4.5284,1.4827,-.4235;4.129,-1.5246,3.6154;-5.2871,-.891,-1.5529;-4.2152,1.0518,2.117;1.6001,4.3842,.1755; 0.3422218 0.1121905 0.1048680 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323957932 -1413.75323958 1 1.408522604951e+03 -7.355241089577e+03 2.509070770616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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 77.96% 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= 4.82D-14 1.00D-09 XBig12= 2.71D+02 5.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 7.00D+01 1.12D+00. 123 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 1.21D+00 7.07D-02. 123 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 4.99D-03 4.19D-03. 123 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 1.34D-05 2.13D-04. 119 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 2.12D-08 9.05D-06. 48 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 2.62D-11 4.32D-07. 4 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 3.02D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 786 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.122 -30.086 227.054 19.767 28.750 227.805 403.533 -56.934 365.012 34.493 73.394 384.012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63626.400S 2021-07-12T12:02:18.000 -101.55611 -14.42352 -14.35796 -14.33292 -14.32334 -10.26244 -10.26055 -10.25872 -10.24395 -10.23686 -10.22820 -10.21687 -10.20196 -10.19992 -10.19938 -10.19927 -10.19822 -10.19806 -10.19710 -10.19538 -10.19498 -10.19291 -10.19228 -10.19124 -9.47067 -7.23523 -7.22551 -7.22521 -1.10378 -0.94247 -0.92905 -0.90112 -0.89393 -0.87029 -0.85684 -0.84196 -0.79224 -0.77360 -0.76982 -0.76715 -0.73833 -0.70296 -0.65860 -0.64714 -0.63625 -0.63390 -0.62538 -0.61121 -0.59712 -0.56688 -0.55285 -0.52896 -0.52172 -0.50297 -0.49794 -0.49720 -0.48336 -0.47421 -0.47061 -0.46609 -0.45369 -0.44974 -0.44534 -0.44383 -0.43575 -0.43109 -0.41539 -0.41037 -0.39563 -0.39070 -0.38589 -0.38241 -0.37492 -0.37093 -0.36662 -0.35992 -0.35725 -0.34923 -0.34519 -0.33496 -0.31963 -0.31294 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0.31750 0.32165 0.32563 0.32968 0.33255 0.33672 0.33895 0.34328 0.34775 0.35215 0.35357 0.35620 0.36012 0.36783 0.37260 0.38221 0.38507 0.38945 0.39664 0.40277 0.41717 0.42808 0.43979 0.44533 0.44850 0.45310 0.46354 0.46939 0.47735 0.47908 0.49852 0.50301 0.51074 0.51703 0.51830 0.52584 0.53117 0.53589 0.54568 0.55448 0.55874 0.56086 0.56505 0.57341 0.57502 0.58383 0.58633 0.59046 0.59348 0.59825 0.60396 0.61084 0.61368 0.61774 0.62382 0.62599 0.63541 0.64316 0.65077 0.66130 0.66258 0.66941 0.67204 0.67267 0.67954 0.68377 0.68827 0.69151 0.69729 0.69910 0.70337 0.70634 0.71200 0.71303 0.71748 0.72130 0.72860 0.73163 0.73442 0.73550 0.74124 0.74527 0.75575 0.76170 0.76245 0.77078 0.77183 0.77535 0.79133 0.79479 0.80226 0.80549 0.81263 0.81894 0.82841 0.83575 0.84038 0.84370 0.84695 0.85065 0.85775 0.85824 0.86351 0.86625 0.87102 0.87209 0.87664 0.88662 0.89542 0.90028 0.90851 0.91255 0.91450 0.92054 0.92278 0.93437 0.94441 0.94847 0.95341 0.96267 0.96563 0.97199 0.98058 0.98852 0.99316 0.99763 1.01044 1.01224 1.02083 1.02553 1.02806 1.03259 1.04686 1.04757 1.06237 1.06725 1.06762 1.08133 1.08318 1.08935 1.09862 1.10642 1.12018 1.12506 1.13908 1.14236 1.15422 1.16719 1.17369 1.18618 1.20504 1.22320 1.22492 1.23581 1.25090 1.26766 1.28154 1.29509 1.30311 1.31018 1.31737 1.33031 1.34729 1.35406 1.37004 1.40122 1.41380 1.42447 1.43886 1.45223 1.46880 1.47245 1.48692 1.49044 1.49429 1.50253 1.51387 1.52643 1.52800 1.54303 1.54835 1.55189 1.55680 1.56337 1.57222 1.57901 1.59889 1.61266 1.61531 1.61667 1.62513 1.63150 1.63895 1.64970 1.65461 1.65746 1.66290 1.67070 1.67603 1.68340 1.69169 1.69268 1.70045 1.71443 1.71794 1.72561 1.74100 1.74793 1.75314 1.76606 1.76790 1.77638 1.78093 1.78278 1.79190 1.80262 1.81450 1.82218 1.82782 1.83961 1.85401 1.86469 1.87499 1.88198 1.89930 1.89985 1.91111 1.92499 1.92713 1.93219 1.94202 1.94309 1.94977 1.95662 1.96193 1.96931 1.97858 1.97985 1.99094 2.00391 2.02101 2.02958 2.03999 2.05303 2.06730 2.06880 2.08097 2.09098 2.09421 2.10532 2.11138 2.11947 2.15851 2.16125 2.16904 2.18040 2.19766 2.21928 2.23161 2.25031 2.26710 2.27727 2.29137 2.29776 2.30906 2.31155 2.31987 2.33155 2.33943 2.36218 2.37268 2.38408 2.39481 2.39608 2.40281 2.41283 2.41902 2.42086 2.42837 2.45049 2.46280 2.47683 2.50417 2.51429 2.52985 2.54370 2.55252 2.57602 2.58202 2.59707 2.60952 2.61288 2.62196 2.62946 2.64230 2.65311 2.66227 2.66560 2.67737 2.67997 2.69610 2.69795 2.70801 2.71752 2.72864 2.73831 2.74234 2.74816 2.75845 2.76142 2.77018 2.77302 2.78587 2.79256 2.79760 2.80442 2.81222 2.82790 2.83270 2.83341 2.84399 2.85551 2.86268 2.86672 2.87686 2.89381 2.89964 2.90961 2.91319 2.91834 2.92658 2.93991 2.94241 2.94707 2.96006 2.97122 2.97361 2.99073 3.00840 3.01618 3.03683 3.05006 3.07805 3.08866 3.09939 3.12191 3.12704 3.15177 3.17524 3.18940 3.19189 3.21114 3.21527 3.25073 3.30965 3.34506 3.38421 3.38681 3.38872 3.45697 3.48983 3.50844 3.51698 3.52698 3.55464 3.56387 3.59903 3.62992 3.66363 3.67193 3.67827 3.73863 3.79328 3.80505 3.81185 3.83376 3.84646 3.89270 3.94393 3.97658 3.98077 3.98899 4.01923 4.03299 4.03560 4.06867 4.11699 4.13924 4.14371 4.15131 4.16996 4.19730 4.27375 4.32780 4.38875 4.45866 4.64081 4.65889 4.80029 4.83130 4.83751 5.08538 5.42036 9.77840 23.54863 23.60990 23.76999 23.86511 23.88012 23.91666 23.92995 23.93776 23.94409 23.94836 23.95310 23.98662 24.05898 24.06598 24.08648 24.08793 24.16947 24.17981 24.37193 25.83177 26.12559 26.60368 35.47668 35.52502 35.67161 35.89887 215.76946 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 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371944 0.069045 -0.139778 -0.113186 -0.234791 1.186690 -0.392038 -0.612200 0.386459 -1.331307 1.295972 -0.278651 -0.142936 -0.010899 -0.531659 -0.265379 -0.325398 -0.482590 -0.149528 -0.160044 -0.733005 -0.919146 -0.055343 0.971769 0.160951 0.205500 0.185552 0.201625 0.172229 0.163309 0.144229 0.127039 0.125220 0.127241 0.134477 0.130068 0.148942 0.132418 0.148758 0.147100 0.141340 -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 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.371944 0.069045 -0.139778 -0.113186 -0.234791 1.186690 -0.025587 -0.225023 0.386459 -0.995769 1.295972 -0.278651 0.001293 0.116140 -0.406439 -0.138138 -0.190921 -0.352522 -0.000586 -0.027626 -0.584247 -0.772046 0.085997 0.971769 -0.00000 9.77490072e-01 -1.25459771e-01 5.62791302e-01 2.92121907e+02 -3.00860744e+01 2.27054409e+02 1.97665878e+01 2.87502701e+01 2.27804746e+02 -2.0142 -0.0008 -0.0005 0.0008 2.1524 3.1561 16.6896 22.5018 26.6180 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 16.6810 22.5001 26.6171 34.4779 48.5925 73.8786 76.0966 85.8807 106.4023 129.0121 151.1617 155.0047 199.4405 247.1805 255.6645 272.8439 278.9945 356.1161 374.9721 380.6070 390.1576 415.7961 417.1129 423.3990 438.2963 454.6246 517.3821 535.1435 604.4704 623.4120 635.8473 647.8079 659.2628 680.5615 692.3511 714.0835 717.9853 746.3163 771.9490 774.0104 789.6308 824.7558 836.8673 849.1416 859.1646 863.7480 892.5430 904.1979 937.6954 961.3736 965.2655 973.7648 978.8636 996.4233 997.0305 1013.4536 1018.2638 1025.1368 1032.9257 1049.5437 1067.4922 1071.2906 1085.4565 1101.3986 1124.0155 1142.8505 1162.9671 1175.9005 1195.1743 1212.4324 1218.6861 1225.6659 1229.1487 1234.2105 1253.7184 1307.7190 1317.4344 1321.8416 1323.2775 1332.0513 1351.6862 1361.8602 1367.2588 1382.7354 1394.5041 1402.4213 1439.8002 1462.9782 1479.2946 1483.9007 1498.6872 1512.4070 1523.3356 1529.1420 1540.6473 1612.7079 1622.7875 1636.7236 1643.2545 2343.0025 3037.3856 3049.7312 3072.5104 3078.5561 3116.4388 3126.8802 3158.2784 3161.2792 3164.9918 3173.2992 3181.4456 3189.0361 3195.6790 3197.2745 3198.3636 3246.2058 3250.5861 6.3396 3.9612 7.2382 5.2370 5.5251 5.1956 5.1368 5.4631 8.8523 7.7676 5.5211 5.8001 5.6783 5.4595 3.1028 4.4127 4.7441 4.7997 4.0401 2.5228 3.6023 2.9708 3.0143 4.9054 6.6247 4.9683 4.0696 2.9797 4.5435 5.5738 6.3768 6.8763 4.2808 4.5444 3.9530 3.4735 1.9080 3.6743 3.2093 1.8052 1.6890 2.3129 1.2616 2.3779 1.4410 1.2472 2.2870 1.3928 1.4321 1.4656 2.3430 4.6771 1.3679 1.4406 3.9740 1.3384 5.7910 4.5408 3.8479 2.9067 3.5884 2.2003 2.6437 3.1035 1.6468 1.4596 1.9606 1.9321 1.1253 1.1426 1.6497 1.1472 2.7724 1.8459 2.4399 3.0787 3.2719 1.4326 1.7827 2.1020 1.5997 1.9096 1.3938 2.1234 1.6981 1.3857 2.4626 3.7193 2.1260 1.1411 1.0992 1.1125 2.2489 2.0536 3.8298 6.5154 5.3421 5.6131 5.3010 12.6991 1.0597 1.0706 1.0586 1.0998 1.0966 1.1088 1.0894 1.0896 1.0859 1.0882 1.0917 1.0943 1.0974 1.0933 1.0941 1.0959 1.1016 0.0010 0.0012 0.0030 0.0037 0.0077 0.0167 0.0175 0.0237 0.0590 0.0762 0.0743 0.0821 0.1331 0.1965 0.1195 0.1935 0.2176 0.3586 0.3347 0.2153 0.3231 0.3026 0.3090 0.5181 0.7498 0.6050 0.6418 0.5028 0.9781 1.2763 1.5190 1.7002 1.0962 1.2401 1.1164 1.0436 0.5795 1.2058 1.1268 0.6372 0.6205 0.9270 0.5206 1.0102 0.6267 0.5482 1.0734 0.6709 0.7419 0.7981 1.2862 2.6130 0.7722 0.8427 2.3275 0.8099 3.5378 2.8115 2.4189 1.8865 2.4092 1.4878 1.8352 2.2181 1.2258 1.1232 1.5623 1.5741 0.9471 0.9896 1.4436 1.0154 2.4678 1.6567 2.2595 3.1020 3.3459 1.4748 1.8392 2.1975 1.7221 2.0867 1.5351 2.3920 1.9456 1.6057 3.0078 4.6901 2.7410 1.4805 1.4546 1.4992 3.0747 2.8292 5.3559 9.9840 8.2887 8.8594 8.4337 41.0743 5.7599 5.8670 5.8880 6.1411 6.2753 6.3876 6.4024 6.4159 6.4089 6.4564 6.5101 6.5567 6.6030 6.5852 6.5943 6.8044 6.8580 0.0754 0.0252 0.1289 0.8314 0.6592 0.7573 0.3560 1.6193 5.4106 4.4797 1.3160 2.2302 0.3896 0.0763 0.1321 0.9910 0.0807 1.2342 4.0682 1.9601 2.6833 0.0621 0.0603 0.1385 4.3424 2.6601 3.4190 26.3346 5.3322 1.6639 0.1050 0.2904 11.8780 30.9912 12.6224 10.4349 45.5731 5.7543 8.5338 10.8603 10.7882 29.3767 0.2836 17.3551 16.9593 0.4072 1.3885 6.0868 1.2455 0.4295 2.5593 6.2324 0.0165 1.1342 3.9938 1.1809 0.6331 19.1197 30.5205 16.5315 6.0653 3.4497 1.1894 59.1278 2.5800 4.7954 33.0733 0.4902 0.0423 0.2106 9.0259 1.1518 1.5407 7.0461 8.5652 34.4829 2.4127 5.1768 0.7579 7.3961 2.8484 1.0876 0.4285 11.0998 3.8585 6.5225 5.2436 25.9082 5.4940 15.7441 2.1858 10.3527 76.8840 8.8277 64.0382 0.2769 0.7232 4.3590 3.1870 11.0336 8.8729 12.4789 9.2827 8.6817 6.5211 5.0881 11.2446 7.4340 0.4217 2.4096 6.9027 15.6135 5.7675 3.6273 0.6795 1.6154 1.7576 0.10 0.09 0.14 -0.03 -0.00 -0.01 -0.07 -0.03 -0.10 -0.16 0.05 0.02 0.16 -0.04 -0.02 0.04 -0.03 -0.04 0.03 -0.06 -0.10 0.06 -0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.09 -0.16 0.03 -0.05 -0.09 0.11 -0.04 -0.03 -0.01 -0.00 0.06 -0.08 -0.01 -0.01 -0.00 0.08 -0.10 0.08 -0.13 -0.01 -0.07 0.01 0.09 -0.14 0.01 0.02 -0.09 0.04 0.06 -0.14 0.02 0.08 0.02 0.12 -0.03 0.11 -0.09 0.06 -0.15 0.00 -0.07 0.07 0.04 0.05 0.07 -0.05 -0.12 -0.01 -0.07 -0.08 0.09 0.00 0.06 0.10 -0.06 -0.04 0.02 -0.17 -0.18 -0.03 -0.05 -0.22 0.03 -0.01 0.07 -0.08 -0.01 -0.05 -0.05 0.15 -0.16 0.11 -0.24 -0.00 -0.07 0.02 0.13 -0.19 0.02 0.01 -0.07 0.07 0.13 -0.18 0.03 0.11 -0.01 0.22 -0.04 0.15 -0.16 0.12 -0.20 -0.01 -0.13 0.02 0.01 0.04 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.03 0.00 0.05 0.06 0.02 -0.04 0.01 0.00 -0.02 0.01 -0.01 -0.04 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.01 -0.00 -0.03 0.04 0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 -0.06 -0.19 0.10 0.09 0.18 -0.14 -0.04 -0.02 0.01 -0.05 -0.02 0.00 -0.02 0.01 0.04 -0.06 -0.03 0.01 -0.06 -0.18 0.12 0.09 0.19 -0.12 -0.03 -0.00 0.04 0.02 0.00 0.01 0.02 -0.01 -0.05 -0.00 -0.01 -0.04 0.03 0.03 0.01 0.03 0.03 -0.00 0.01 -0.02 -0.06 -0.00 -0.01 -0.06 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.12 -0.33 0.18 0.15 0.33 -0.24 -0.05 -0.03 0.02 -0.07 -0.03 0.00 -0.01 0.02 0.05 -0.08 -0.04 0.02 -0.12 -0.33 0.22 0.15 0.34 -0.21 -0.04 -0.01 0.04 0.06 0.17 -0.12 -0.12 -0.01 0.04 -0.15 -0.04 0.01 -0.20 0.01 0.07 -0.02 -0.04 0.02 -0.02 -0.05 0.03 -0.02 -0.08 0.07 -0.06 -0.02 0.03 0.04 -0.04 0.00 -0.00 -0.07 0.09 -0.00 -0.05 0.06 -0.01 -0.04 0.02 0.16 0.04 -0.08 0.01 -0.10 0.04 0.01 -0.05 0.05 0.00 -0.01 0.03 0.24 0.07 -0.12 0.08 -0.08 0.00 -0.15 0.02 0.07 0.20 0.01 -0.08 0.03 0.01 -0.00 0.02 0.05 -0.02 -0.20 -0.03 0.03 0.03 0.07 -0.04 -0.04 -0.08 0.08 -0.02 -0.07 0.06 -0.05 0.02 0.03 -0.08 -0.04 0.03 -0.01 -0.05 0.09 -0.00 -0.08 0.10 0.19 0.09 -0.11 -0.08 -0.16 0.10 0.01 -0.09 0.08 -0.01 -0.01 0.04 0.33 0.13 -0.19 0.06 -0.12 0.03 -0.13 0.05 0.09 0.27 0.03 -0.11 0.04 0.02 -0.01 0.02 0.10 -0.05 -0.24 -0.05 0.02 -0.02 0.01 0.06 0.03 -0.05 0.01 0.06 -0.04 0.10 0.11 -0.15 0.07 0.04 -0.06 0.03 -0.03 -0.02 -0.03 -0.04 -0.03 -0.08 -0.03 -0.02 -0.03 -0.04 0.03 -0.02 -0.05 -0.03 -0.08 -0.04 -0.01 -0.06 0.01 -0.04 0.00 0.12 0.15 -0.04 -0.15 -0.01 -0.00 -0.07 0.00 -0.04 -0.01 -0.02 -0.05 0.15 0.23 -0.04 -0.13 0.06 -0.01 0.06 -0.12 0.00 0.03 0.19 -0.03 -0.06 0.01 -0.01 -0.00 -0.01 -0.01 0.11 -0.10 0.13 -0.03 0.00 0.01 -0.01 -0.05 -0.09 -0.06 -0.02 -0.09 -0.04 -0.03 -0.07 -0.04 0.03 -0.00 -0.04 -0.05 -0.09 -0.07 -0.02 -0.10 0.21 0.19 -0.05 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF22/opt- #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 fenbuconazole CONF22 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 662 A 638 A 638 1017 662 88 88 2023.9417817022 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 -0.0473072718 0.000000 9.217940 0.000000 8.378647 1.360435 0.000000 10.242868 2.194431 2.264439 0.000000 9.307814 4.769223 5.600728 6.842579 0.000000 8.283053 2.535209 3.249060 4.479728 2.624158 0.000000 6.739197 3.158009 3.216553 4.955496 3.422240 1.556687 0.000000 9.110917 1.447253 2.453543 3.602956 3.369663 1.575057 2.574125 0.000000 8.903285 2.971761 3.796678 4.321392 3.496874 1.535512 2.581288 2.547087 0.000000 6.065032 4.577873 4.617793 6.197590 3.749426 2.594151 1.537906 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5251,.7297,.4569;2.5098,1.6746,-1.1082;1.5256,2.5957,-.924;3.408,3.2136,.1726;1.5372,-2.7328,-2.649;1.5015,-.6508,-1.0521;.0111,-.2414,-.8669;2.2834,.4559,-1.8551;2.2184,-.9396,.2747;-.837,-1.2917,-.1301;-2.2633,-.8223,.0326;1.5281,-1.8335,-1.9275;3.0981,-2.0167,.4128;2.0393,-.0747,1.3614;-3.2338,-1.1212,-.9279;-2.6343,-.0337,1.1262;3.7823,-2.2268,1.6097;2.7238,-.2834,2.5552;3.6194,2.064,-.4374;3.5978,-1.3614,2.6848;-4.5398,-.6515,-.8072;-3.9343,.4456,1.2652;2.1154,3.4948,-.1536;-4.8774,.1314,.2918;-.4164,-.0541,-1.8563;-.027,.7127,-.3418;3.2599,.0628,-2.1396;1.7303,.7065,-2.7612;-.3977,-1.4909,.8508;-.8159,-2.235,-.684;3.2462,-2.7052,-.4111;1.3736,.7754,1.2797;-2.9703,-1.7349,-1.7833;-1.8984,.2077,1.8866;4.4558,-3.0715,1.6986;2.5767,.4022,3.3817;4.5284,1.4827,-.4235;4.129,-1.5246,3.6154;-5.2871,-.891,-1.5529;-4.2152,1.0518,2.117;1.6001,4.3842,.1755; 0.3422218 0.1121905 0.1048680 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323957935 -1413.75323958 1 1.408522605388e+03 -7.355241089117e+03 2.509070769720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371944 0.069045 -0.139778 -0.113186 -0.234791 1.186690 -0.392038 -0.612200 0.386459 -1.331307 1.295972 -0.278651 -0.142936 -0.010900 -0.531659 -0.265379 -0.325397 -0.482590 -0.149528 -0.160044 -0.733005 -0.919146 -0.055343 0.971769 0.160951 0.205500 0.185552 0.201625 0.172229 0.163309 0.144229 0.127039 0.125220 0.127241 0.134477 0.130068 0.148942 0.132418 0.148758 0.147100 0.141340 -0.00000 2.4845 -0.3189 1.4305 2.8846 -157.3265 -163.3634 -146.2805 -5.7232 4.0268 -6.2421 -1.6697 -7.7066 9.3763 -5.7232 4.0268 -6.2421 100.5675 24.3876 36.8933 -41.5216 -61.6951 -23.3688 -5.1185 31.9005 32.9564 -43.7056 -10558.9735 -2613.1980 -1745.9322 -190.5253 73.3142 -141.1106 -93.0600 85.0481 -89.1272 -2250.2201 -1859.0541 -826.9865 -58.9728 44.7559 21.5637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 PAULAPLA 2021-07-12T00:00:00.000 0 Wavefunction fenbuconazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532396 RMSD=6.946e-09 Dipole=-0.5126169,0.4813515,-0.89078 Quadrupole=-3.0404702,-3.6441204,6.6845906,4.2626381,-0.9598665,-6.1150216 PG=C01 [X(C19H17Cl1N4)] 0 5.3702879425 -0.2165911495 3.6954863188 0 -3.1550600399 0.7280433225 0.3196124629 0 -2.532484278 1.319962939 1.3745130751 0 -3.7760354761 2.8310910879 0.2353217237 0 -1.7178801244 -3.4943178117 -1.369075271 0 -1.5813521008 -0.9482714052 -0.7484209717 0 -0.3813519748 -0.7790366898 0.2286326203 0 -2.9421284118 -0.6656222026 -0.0073397425 0 -1.4724412244 -0.063334588 -1.9985503752 0 0.9864947571 -1.0827272316 -0.4053409084 0 2.1043256178 -0.8792720689 0.5896994317 0 -1.6494327845 -2.3705036864 -1.1204770366 0 -1.8106849754 -0.5425409382 -3.2670447423 0 -1.0823894302 1.2752298209 -1.8678000116 0 2.5558728888 -1.932108118 1.3907161387 0 2.680399033 0.3824758756 0.7673015385 0 -1.7590036386 0.2955007606 -4.3805649833 0 -1.0328546702 2.1119613014 -2.9790347689 0 -3.8844075551 1.6532276205 -0.3472753394 0 -1.3701007802 1.6251128272 -4.2407873441 0 3.5541117417 -1.7396833633 2.3432503243 0 3.6792571177 0.5955917831 1.713845206 0 -2.9390518747 2.575185025 1.2794496903 0 4.1066156947 -0.4724309774 2.4964829779 0 -0.5430245636 -1.4405134676 1.0848709139 0 -0.3968255997 0.234190028 0.6294306635 0 -3.7661244809 -0.9784953279 -0.6494231932 0 -2.9800314313 -1.2444175971 0.9163587553 0 1.1380585044 -0.4334577156 -1.2715680081 0 0.9993517053 -2.1122414483 -0.7751869591 0 -2.1066947496 -1.5773533365 -3.3948698223 0 -0.8264698067 1.6777211249 -0.8957183221 0 2.12655231 -2.9212363698 1.268081878 0 2.348498835 1.2139264988 0.1536036524 0 -2.0197904197 -0.0969451276 -5.3567857464 0 -0.735632673 3.1468319777 -2.8549732585 0 -4.456092019 1.4203178932 -1.2323104151 0 -1.3293265186 2.276660812 -5.1060088364 0 3.9018060858 -2.5610003995 2.9567458551 0 4.1237012267 1.574265857 1.842401814 0 -2.629189401 3.3262960811 1.9898124498 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3703,-.2166,3.6955;-3.1551,.728,.3196;-2.5325,1.32,1.3745;-3.776,2.8311,.2353;-1.7179,-3.4943,-1.3691;-1.5814,-.9483,-.7484;-.3814,-.779,.2286;-2.9421,-.6656,-.0073;-1.4724,-.0633,-1.9986;.9865,-1.0827,-.4053;2.1043,-.8793,.5897;-1.6494,-2.3705,-1.1205;-1.8107,-.5425,-3.267;-1.0824,1.2752,-1.8678;2.5559,-1.9321,1.3907;2.6804,.3825,.7673;-1.759,.2955,-4.3806;-1.0329,2.112,-2.979;-3.8844,1.6532,-.3473;-1.3701,1.6251,-4.2408;3.5541,-1.7397,2.3432;3.6793,.5956,1.7138;-2.9391,2.5752,1.2794;4.1066,-.4724,2.4965;-.543,-1.4405,1.0849;-.3968,.2342,.6294;-3.7661,-.9785,-.6494;-2.98,-1.2444,.9164;1.1381,-.4335,-1.2716;.9994,-2.1122,-.7752;-2.1067,-1.5774,-3.3949;-.8265,1.6777,-.8957;2.1266,-2.9212,1.2681;2.3485,1.2139,.1536;-2.0198,-.0969,-5.3568;-.7356,3.1468,-2.855;-4.4561,1.4203,-1.2323;-1.3293,2.2767,-5.106;3.9018,-2.561,2.9567;4.1237,1.5743,1.8424;-2.6292,3.3263,1.9898; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF22/opt- #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 fenbuconazole CONF22 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 662 A 638 A 638 1017 662 88 88 2023.9417817022 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 -0.0473072718 0.000000 9.217940 0.000000 8.378647 1.360435 0.000000 10.242868 2.194431 2.264439 0.000000 9.307814 4.769223 5.600728 6.842579 0.000000 8.283053 2.535209 3.249060 4.479728 2.624158 0.000000 6.739197 3.158009 3.216553 4.955496 3.422240 1.556687 0.000000 9.110917 1.447253 2.453543 3.602956 3.369663 1.575057 2.574125 0.000000 8.903285 2.971761 3.796678 4.321392 3.496874 1.535512 2.581288 2.547087 0.000000 6.065032 4.577873 4.617793 6.197590 3.749426 2.594151 1.537906 3.970700 3.102232 0.000000 4.555389 5.506137 5.191587 6.962114 5.028371 3.921677 2.513764 5.086138 4.489772 1.510313 0.000000 8.781191 3.733867 4.541398 5.780763 1.153015 1.471668 2.441494 2.411795 2.474948 3.019586 4.386249 0.000000 10.007470 4.035572 5.053115 5.245052 3.510539 2.561382 3.784004 3.452679 1.397543 4.037990 5.505921 2.824040 0.000000 8.649435 3.062703 3.552094 3.754937 4.837474 2.538884 3.017697 3.269074 1.400354 3.461074 4.564683 3.764492 2.406780 0.000000 4.021927 6.390495 6.038842 8.007251 5.321834 4.760302 3.362633 5.812621 5.586301 2.531841 1.397851 4.917609 6.533947 5.843107 0.000000 4.021026 5.862800 5.331204 6.925624 6.240072 4.714958 3.318674 5.771602 5.009468 2.528087 1.398360 5.467179 6.107491 4.679674 2.400302 0.000000 10.784787 4.922168 5.896501 5.639508 4.840815 3.843306 4.929225 4.631268 2.425876 5.023911 6.403822 4.212809 1.394601 2.780587 7.542419 6.798264 0.000000 9.537905 4.159334 4.672208 4.286523 5.872955 3.826423 4.367088 4.493469 2.426211 4.572495 5.614734 4.891513 2.781070 1.391911 6.951848 5.551073 2.406472 0.000000 10.270810 1.353755 2.214344 1.318532 5.677600 3.497539 4.303368 2.525967 3.389820 5.586995 6.569353 4.667265 4.200807 3.210324 7.573141 6.778922 4.756910 3.907422 0.000000 10.573985 4.978761 5.742460 5.222878 5.880157 4.343220 5.170423 5.063676 2.808728 5.253246 6.455787 5.077333 2.416819 2.415836 7.731812 6.559851 1.392355 1.393835 4.634864 0.000000 2.728891 7.429520 6.880882 8.891929 6.682365 6.046301 4.569718 6.991425 6.850373 3.818246 2.432515 6.282692 7.854273 6.951244 1.393137 2.783981 8.808000 8.012624 8.607110 8.883652 0.000000 2.728759 6.976340 6.263034 7.922429 7.440487 6.010015 4.536960 6.956715 6.384047 3.815583 2.432969 6.725031 7.499605 5.996947 2.784901 1.392509 8.173529 6.821033 7.910489 7.874870 2.421843 0.000000 9.092655 2.092816 1.322844 1.362436 6.733855 4.286065 4.347051 3.486928 4.456233 5.623945 6.151803 5.646468 5.627081 3.878435 7.107902 6.053800 6.214921 4.688588 2.095218 5.816980 7.868350 6.921669 0.000000 1.760662 7.675405 6.967721 8.840944 7.615714 6.565729 5.037758 7.482730 7.176250 4.304439 2.794729 7.058128 8.260606 7.001932 2.399621 2.398964 9.071328 7.941948 8.744246 8.932241 1.390924 1.391341 7.772423 0.000000 6.578797 3.480085 3.414978 5.424085 3.408849 2.163651 1.093999 2.747559 3.502560 2.165219 2.751118 2.636775 4.620875 4.047770 3.152518 3.716800 5.862025 5.419902 4.773585 6.200383 4.296458 4.729587 4.680240 4.954693 0.000000 6.547022 2.819173 2.509002 4.279986 4.431815 2.167901 1.089728 2.773753 2.855128 2.172234 2.738089 3.378703 4.217206 2.791043 3.740432 3.083879 5.192239 4.117230 3.889839 5.157611 4.737432 4.233322 3.516489 4.926072 1.741675 0.000000 10.145579 2.055408 3.301681 3.910987 3.323036 2.187223 3.502492 1.090472 2.814009 4.760024 6.000621 2.576813 3.296323 3.710277 6.711125 6.739215 4.424141 4.738014 2.651650 5.041587 7.944895 7.968469 4.127135 8.493107 3.689120 3.802400 0.000000 8.860463 2.068174 2.643152 4.207993 3.446489 2.194424 2.728128 1.090715 3.487762 4.184061 5.107908 2.680907 4.400098 4.207280 5.598586 5.891475 5.649749 5.498260 3.288011 6.117372 6.706440 6.954692 3.837040 7.301597 2.450684 2.990244 1.772098 0.000000 6.529198 4.723538 4.852743 6.089032 4.187452 2.816720 2.163015 4.277861 2.734996 1.093102 2.144001 3.397806 3.562150 2.864523 3.368072 2.683571 4.311637 3.755991 5.516678 4.398277 4.539873 4.053310 5.672958 4.797089 3.064801 2.532868 4.973444 4.733217 0.000000 6.533414 5.150237 5.373556 6.947085 3.105831 2.831179 2.165971 4.268204 3.435753 1.094007 2.145716 2.683651 4.070580 4.123398 2.673264 3.380652 5.138531 5.179836 6.181664 5.620721 4.048487 4.550773 6.457904 4.800822 2.507979 3.070505 4.900098 4.410208 1.756117 0.000000 10.393753 4.495698 5.596673 5.949737 2.815985 2.770455 4.091930 3.606184 2.155049 4.330099 5.839247 2.451742 1.083881 3.393873 6.690831 6.639342 2.144777 3.864854 4.783801 3.393219 8.062078 8.018597 6.307587 8.633314 4.746774 4.732899 3.263405 4.411378 4.042936 4.098337 0.000000 7.941498 2.793072 2.862242 3.362953 5.269598 2.736308 2.738239 3.279708 2.159813 3.338770 4.163441 4.137138 3.394324 1.082791 5.449669 4.091629 3.863199 2.138075 3.106827 3.389364 6.431101 5.318120 3.162246 6.361251 3.704924 2.143468 3.969599 4.057135 2.908214 4.208559 4.298865 0.000000 4.871265 6.489396 6.301248 8.306408 4.697093 4.659123 3.458187 5.692629 5.638372 2.734994 2.151817 4.501842 6.459675 6.143402 1.085233 3.387040 7.573121 7.304309 7.724425 7.952579 2.142424 3.870100 7.474699 3.380276 3.058226 4.090480 6.494206 5.386337 3.689984 2.469818 6.439683 5.878161 0.000000 4.870577 5.527459 5.032480 6.334968 6.404807 4.575202 3.380772 5.616880 4.567575 2.728020 2.152041 5.518594 5.664347 3.982565 3.386884 1.085400 6.186580 4.696109 6.268412 5.771285 3.869350 2.141870 5.574832 3.379920 4.034132 2.953490 6.545241 5.917642 2.492018 3.707593 6.342843 3.375886 4.288461 0.000000 11.686368 5.847302 6.897889 6.552058 5.247392 4.706805 5.860600 5.458083 3.402714 5.875910 7.278809 4.822089 2.146928 3.864532 8.356632 7.734731 1.083988 3.392198 5.624509 2.152448 9.646633 9.107830 7.212832 9.967330 6.743957 6.211155 5.097654 6.449116 5.174384 5.845313 2.459324 4.947179 8.310093 7.152952 0.000000 9.565741 4.667136 4.945167 4.346684 6.875869 4.682166 5.004656 5.245231 3.403163 5.182238 6.011709 5.855297 3.864843 2.144212 7.392937 5.694894 3.391874 1.083831 4.293505 2.153755 8.324750 6.846472 4.719670 8.073693 6.050059 4.554047 5.573747 6.208329 4.340088 5.915533 4.948659 2.450555 7.874842 4.722237 4.293043 0.000000 11.113973 2.140185 3.241275 2.146323 5.627624 3.756128 4.855412 2.853732 3.419140 6.047385 7.186579 4.718069 3.871839 3.436098 8.202846 7.483653 4.295463 3.904865 1.079054 4.314651 9.323819 8.691600 3.153422 9.529237 5.372689 4.620673 2.563224 3.727781 5.893432 6.515351 4.379768 3.654273 8.272379 6.947360 5.024833 4.410862 0.000000 11.338759 5.930336 6.660332 5.901152 6.886207 5.426995 6.220478 6.103653 3.892603 6.224532 7.361452 6.130503 3.400205 3.398505 8.661175 7.359457 2.153111 2.153843 5.437155 1.083875 9.770898 8.626837 6.591996 9.741912 7.263790 6.159262 6.032842 7.168803 5.304307 6.590996 4.287858 4.282305 8.921338 6.505331 2.484680 2.485323 5.051289 0.000000 2.863290 8.220197 7.678895 9.768831 7.152949 6.811327 5.381769 7.695304 7.725013 4.689132 3.414975 6.890304 8.685753 7.926860 2.158585 3.866465 9.697448 9.023355 9.449942 9.855000 1.082511 3.399765 8.717285 2.148467 4.951356 5.630961 8.620089 7.297688 5.481184 4.748994 8.798447 7.427303 2.476466 4.951812 10.500080 9.373434 10.161375 10.759913 0.000000 2.862703 7.484340 6.677454 8.158931 8.374258 6.754494 5.332709 7.639672 6.982225 4.685512 3.415698 7.594006 8.111982 6.399875 3.867398 2.158547 8.658335 7.079932 8.302453 8.196928 3.399638 1.082525 7.155504 2.148740 5.607234 4.868497 8.658818 7.698412 4.758343 5.495786 8.728090 5.657932 4.952574 2.476535 9.610605 6.939123 9.115394 8.860546 4.288523 0.000000 8.913642 3.133213 2.100790 2.153769 7.657244 5.183417 5.000828 4.474590 5.360476 6.184611 6.484850 6.564096 6.578176 4.634721 7.409089 6.192927 7.108070 5.358389 3.136353 6.580251 8.001392 6.879637 1.079258 7.749717 5.281427 4.049099 5.175849 4.708165 6.242156 7.098537 7.301615 3.780725 7.884772 5.710617 8.127881 5.204778 4.165621 7.289860 8.845853 6.978028 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5251,.7297,.4569;2.5098,1.6746,-1.1082;1.5256,2.5957,-.924;3.408,3.2136,.1726;1.5372,-2.7328,-2.649;1.5015,-.6508,-1.0521;.0111,-.2414,-.8669;2.2834,.4559,-1.8551;2.2184,-.9396,.2747;-.837,-1.2917,-.1301;-2.2633,-.8223,.0326;1.5281,-1.8335,-1.9275;3.0981,-2.0167,.4128;2.0393,-.0747,1.3614;-3.2338,-1.1212,-.9279;-2.6343,-.0337,1.1262;3.7823,-2.2268,1.6097;2.7238,-.2834,2.5552;3.6194,2.064,-.4374;3.5978,-1.3614,2.6848;-4.5398,-.6515,-.8072;-3.9343,.4456,1.2652;2.1154,3.4948,-.1536;-4.8774,.1314,.2918;-.4164,-.0541,-1.8563;-.027,.7127,-.3418;3.2599,.0628,-2.1396;1.7303,.7065,-2.7612;-.3977,-1.4909,.8508;-.8159,-2.235,-.684;3.2462,-2.7052,-.4111;1.3736,.7754,1.2797;-2.9703,-1.7349,-1.7833;-1.8984,.2077,1.8866;4.4558,-3.0715,1.6986;2.5767,.4022,3.3817;4.5284,1.4827,-.4235;4.129,-1.5246,3.6154;-5.2871,-.891,-1.5529;-4.2152,1.0518,2.117;1.6001,4.3842,.1755; 0.3422218 0.1121905 0.1048680 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323957934 -1413.75323958 1 1.408522605388e+03 -7.355241089117e+03 2.509070769720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 5.0632 244.87 0.0049 0.000 87 92 0.24508 87 93 -0.25247 88 91 0.59845 -1413.56716992 2 Singlet-A 5.2155 237.72 0.0162 0.000 85 89 0.15909 86 90 0.15896 88 89 0.64915 88 90 -0.11690 3 Singlet-A 5.2746 235.06 0.0032 0.000 85 89 0.36195 85 90 -0.14521 86 89 0.14569 86 90 0.33567 88 89 -0.26469 88 90 -0.35766 4 Singlet-A 5.4017 229.53 0.0017 0.000 85 89 0.23740 86 90 0.25664 88 90 0.59619 5 Singlet-A 5.5913 221.75 0.0402 0.000 87 91 -0.11362 88 92 0.65227 88 93 0.23193 6 Singlet-A 5.6083 221.07 0.1719 0.000 87 91 0.23780 88 92 -0.18274 88 93 0.62364 7 Singlet-A 5.8420 212.23 0.0007 0.000 88 94 0.51884 88 95 -0.23275 88 96 0.31611 88 97 -0.11353 88 100 -0.14550 8 Singlet-A 5.8591 211.61 0.0055 0.000 85 89 -0.16938 85 90 -0.36028 86 89 0.52427 86 90 -0.16412 9 Singlet-A 5.8814 210.81 0.0023 0.000 87 89 0.69108 10 Singlet-A 5.9725 207.59 0.0081 0.000 83 89 -0.19909 83 92 0.49164 83 93 0.40530 PT32284.700S 2021-07-12T12:36:25.000 -101.55611 -14.42352 -14.35796 -14.33292 -14.32334 -10.26244 -10.26055 -10.25872 -10.24395 -10.23686 -10.22820 -10.21687 -10.20196 -10.19992 -10.19938 -10.19927 -10.19822 -10.19806 -10.19710 -10.19538 -10.19498 -10.19291 -10.19228 -10.19124 -9.47067 -7.23523 -7.22551 -7.22521 -1.10378 -0.94247 -0.92905 -0.90112 -0.89393 -0.87029 -0.85684 -0.84196 -0.79224 -0.77360 -0.76982 -0.76715 -0.73833 -0.70296 -0.65860 -0.64714 -0.63625 -0.63390 -0.62538 -0.61121 -0.59712 -0.56688 -0.55285 -0.52896 -0.52172 -0.50297 -0.49794 -0.49720 -0.48336 -0.47421 -0.47061 -0.46609 -0.45369 -0.44974 -0.44534 -0.44383 -0.43575 -0.43109 -0.41539 -0.41037 -0.39563 -0.39070 -0.38589 -0.38241 -0.37492 -0.37093 -0.36662 -0.35992 -0.35725 -0.34923 -0.34519 -0.33496 -0.31963 -0.31294 -0.29966 -0.29267 -0.27923 -0.27748 -0.27567 -0.25188 -0.04338 -0.03889 -0.03350 -0.03077 -0.03023 -0.01124 -0.00357 -0.00068 0.00690 0.00777 0.01164 0.01212 0.01592 0.01812 0.02144 0.02456 0.02801 0.03262 0.03869 0.04235 0.04439 0.04761 0.05122 0.05606 0.05927 0.06459 0.06507 0.06677 0.06991 0.07475 0.07955 0.08481 0.08762 0.08879 0.09331 0.09690 0.09923 0.10137 0.10254 0.10860 0.11139 0.11503 0.11794 0.12079 0.12578 0.12886 0.13010 0.13140 0.13477 0.13891 0.14095 0.14397 0.14517 0.14801 0.15306 0.15653 0.15828 0.16077 0.16211 0.16481 0.16641 0.16894 0.17010 0.17484 0.17521 0.17790 0.18317 0.18529 0.18670 0.18737 0.19345 0.19584 0.19876 0.20152 0.20335 0.20478 0.20702 0.20948 0.21243 0.21359 0.21449 0.21706 0.21891 0.22123 0.22493 0.22887 0.23103 0.23322 0.23669 0.23957 0.24278 0.24501 0.24646 0.24925 0.24995 0.25150 0.25469 0.25950 0.26050 0.26462 0.26540 0.27110 0.27185 0.27300 0.27767 0.28042 0.28285 0.28331 0.28949 0.29172 0.29514 0.29934 0.30283 0.30503 0.30869 0.30970 0.31582 0.31750 0.32165 0.32563 0.32968 0.33255 0.33672 0.33895 0.34328 0.34775 0.35215 0.35357 0.35620 0.36012 0.36783 0.37260 0.38221 0.38507 0.38945 0.39664 0.40277 0.41717 0.42808 0.43979 0.44533 0.44850 0.45310 0.46354 0.46939 0.47735 0.47908 0.49852 0.50301 0.51074 0.51703 0.51830 0.52584 0.53117 0.53589 0.54568 0.55448 0.55874 0.56086 0.56505 0.57341 0.57502 0.58383 0.58633 0.59046 0.59348 0.59825 0.60396 0.61084 0.61368 0.61774 0.62382 0.62599 0.63541 0.64316 0.65077 0.66130 0.66258 0.66941 0.67204 0.67267 0.67954 0.68377 0.68827 0.69151 0.69729 0.69910 0.70337 0.70634 0.71200 0.71303 0.71748 0.72130 0.72860 0.73163 0.73442 0.73550 0.74124 0.74527 0.75575 0.76170 0.76245 0.77078 0.77183 0.77535 0.79133 0.79479 0.80226 0.80549 0.81263 0.81894 0.82841 0.83575 0.84038 0.84370 0.84695 0.85065 0.85775 0.85824 0.86351 0.86625 0.87102 0.87209 0.87664 0.88662 0.89542 0.90028 0.90851 0.91255 0.91450 0.92054 0.92278 0.93437 0.94441 0.94847 0.95341 0.96267 0.96563 0.97199 0.98058 0.98852 0.99316 0.99763 1.01044 1.01224 1.02083 1.02553 1.02806 1.03259 1.04686 1.04757 1.06237 1.06725 1.06762 1.08133 1.08318 1.08935 1.09862 1.10642 1.12018 1.12506 1.13908 1.14236 1.15422 1.16719 1.17369 1.18618 1.20504 1.22320 1.22492 1.23581 1.25090 1.26766 1.28154 1.29509 1.30311 1.31018 1.31737 1.33031 1.34729 1.35406 1.37004 1.40122 1.41380 1.42447 1.43886 1.45223 1.46880 1.47245 1.48692 1.49044 1.49429 1.50253 1.51387 1.52643 1.52800 1.54303 1.54835 1.55189 1.55680 1.56337 1.57222 1.57901 1.59889 1.61266 1.61531 1.61667 1.62513 1.63150 1.63895 1.64970 1.65461 1.65746 1.66290 1.67070 1.67603 1.68340 1.69169 1.69268 1.70045 1.71443 1.71794 1.72561 1.74100 1.74793 1.75314 1.76606 1.76790 1.77638 1.78093 1.78278 1.79190 1.80262 1.81450 1.82218 1.82782 1.83961 1.85401 1.86469 1.87499 1.88198 1.89930 1.89985 1.91111 1.92499 1.92713 1.93219 1.94202 1.94309 1.94977 1.95662 1.96193 1.96931 1.97858 1.97985 1.99094 2.00391 2.02101 2.02958 2.03999 2.05303 2.06730 2.06880 2.08097 2.09098 2.09421 2.10532 2.11138 2.11947 2.15851 2.16125 2.16904 2.18040 2.19766 2.21928 2.23161 2.25031 2.26710 2.27727 2.29137 2.29776 2.30906 2.31155 2.31987 2.33155 2.33943 2.36218 2.37268 2.38408 2.39481 2.39608 2.40281 2.41283 2.41902 2.42086 2.42837 2.45049 2.46280 2.47683 2.50417 2.51429 2.52985 2.54370 2.55252 2.57602 2.58202 2.59707 2.60952 2.61288 2.62196 2.62946 2.64230 2.65311 2.66227 2.66560 2.67737 2.67997 2.69610 2.69795 2.70801 2.71752 2.72864 2.73831 2.74234 2.74816 2.75845 2.76142 2.77018 2.77302 2.78587 2.79256 2.79760 2.80442 2.81222 2.82790 2.83270 2.83341 2.84399 2.85551 2.86268 2.86672 2.87686 2.89381 2.89964 2.90961 2.91319 2.91834 2.92658 2.93991 2.94241 2.94707 2.96006 2.97122 2.97361 2.99073 3.00840 3.01618 3.03683 3.05006 3.07805 3.08866 3.09939 3.12191 3.12704 3.15177 3.17524 3.18940 3.19189 3.21114 3.21527 3.25073 3.30965 3.34506 3.38421 3.38681 3.38872 3.45697 3.48983 3.50844 3.51698 3.52698 3.55464 3.56387 3.59903 3.62992 3.66363 3.67193 3.67827 3.73863 3.79328 3.80505 3.81185 3.83376 3.84646 3.89270 3.94393 3.97658 3.98077 3.98899 4.01923 4.03299 4.03560 4.06867 4.11699 4.13924 4.14371 4.15131 4.16996 4.19730 4.27375 4.32780 4.38875 4.45866 4.64081 4.65889 4.80029 4.83130 4.83751 5.08538 5.42036 9.77840 23.54863 23.60990 23.76999 23.86511 23.88012 23.91666 23.92995 23.93776 23.94409 23.94836 23.95310 23.98662 24.05898 24.06598 24.08648 24.08793 24.16947 24.17981 24.37193 25.83177 26.12559 26.60368 35.47668 35.52502 35.67161 35.89887 215.76946 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 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371944 0.069045 -0.139778 -0.113186 -0.234791 1.186690 -0.392038 -0.612200 0.386459 -1.331307 1.295972 -0.278651 -0.142936 -0.010900 -0.531659 -0.265379 -0.325397 -0.482590 -0.149528 -0.160044 -0.733005 -0.919146 -0.055343 0.971769 0.160951 0.205500 0.185552 0.201625 0.172229 0.163309 0.144229 0.127039 0.125220 0.127241 0.134477 0.130068 0.148942 0.132418 0.148758 0.147100 0.141340 -0.00000 2.4845 -0.3189 1.4305 2.8846 -157.3265 -163.3634 -146.2805 -5.7232 4.0268 -6.2421 -1.6697 -7.7066 9.3763 -5.7232 4.0268 -6.2421 100.5675 24.3876 36.8933 -41.5216 -61.6951 -23.3688 -5.1185 31.9005 32.9564 -43.7056 -10558.9735 -2613.1980 -1745.9322 -190.5253 73.3142 -141.1106 -93.0600 85.0481 -89.1272 -2250.2201 -1859.0541 -826.9865 -58.9728 44.7559 21.5637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 PAULAPLA 2021-07-12T00:00:00.000 0 Electronic spectrum fenbuconazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532396 RMSD=7.588e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.3702879425 -0.2165911495 3.6954863188 0 -3.1550600399 0.7280433225 0.3196124629 0 -2.532484278 1.319962939 1.3745130751 0 -3.7760354761 2.8310910879 0.2353217237 0 -1.7178801244 -3.4943178117 -1.369075271 0 -1.5813521008 -0.9482714052 -0.7484209717 0 -0.3813519748 -0.7790366898 0.2286326203 0 -2.9421284118 -0.6656222026 -0.0073397425 0 -1.4724412244 -0.063334588 -1.9985503752 0 0.9864947571 -1.0827272316 -0.4053409084 0 2.1043256178 -0.8792720689 0.5896994317 0 -1.6494327845 -2.3705036864 -1.1204770366 0 -1.8106849754 -0.5425409382 -3.2670447423 0 -1.0823894302 1.2752298209 -1.8678000116 0 2.5558728888 -1.932108118 1.3907161387 0 2.680399033 0.3824758756 0.7673015385 0 -1.7590036386 0.2955007606 -4.3805649833 0 -1.0328546702 2.1119613014 -2.9790347689 0 -3.8844075551 1.6532276205 -0.3472753394 0 -1.3701007802 1.6251128272 -4.2407873441 0 3.5541117417 -1.7396833633 2.3432503243 0 3.6792571177 0.5955917831 1.713845206 0 -2.9390518747 2.575185025 1.2794496903 0 4.1066156947 -0.4724309774 2.4964829779 0 -0.5430245636 -1.4405134676 1.0848709139 0 -0.3968255997 0.234190028 0.6294306635 0 -3.7661244809 -0.9784953279 -0.6494231932 0 -2.9800314313 -1.2444175971 0.9163587553 0 1.1380585044 -0.4334577156 -1.2715680081 0 0.9993517053 -2.1122414483 -0.7751869591 0 -2.1066947496 -1.5773533365 -3.3948698223 0 -0.8264698067 1.6777211249 -0.8957183221 0 2.12655231 -2.9212363698 1.268081878 0 2.348498835 1.2139264988 0.1536036524 0 -2.0197904197 -0.0969451276 -5.3567857464 0 -0.735632673 3.1468319777 -2.8549732585 0 -4.456092019 1.4203178932 -1.2323104151 0 -1.3293265186 2.276660812 -5.1060088364 0 3.9018060858 -2.5610003995 2.9567458551 0 4.1237012267 1.574265857 1.842401814 0 -2.629189401 3.3262960811 1.9898124498 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3703,-.2166,3.6955;-3.1551,.728,.3196;-2.5325,1.32,1.3745;-3.776,2.8311,.2353;-1.7179,-3.4943,-1.3691;-1.5814,-.9483,-.7484;-.3814,-.779,.2286;-2.9421,-.6656,-.0073;-1.4724,-.0633,-1.9986;.9865,-1.0827,-.4053;2.1043,-.8793,.5897;-1.6494,-2.3705,-1.1205;-1.8107,-.5425,-3.267;-1.0824,1.2752,-1.8678;2.5559,-1.9321,1.3907;2.6804,.3825,.7673;-1.759,.2955,-4.3806;-1.0329,2.112,-2.979;-3.8844,1.6532,-.3473;-1.3701,1.6251,-4.2408;3.5541,-1.7397,2.3432;3.6793,.5956,1.7138;-2.9391,2.5752,1.2794;4.1066,-.4724,2.4965;-.543,-1.4405,1.0849;-.3968,.2342,.6294;-3.7661,-.9785,-.6494;-2.98,-1.2444,.9164;1.1381,-.4335,-1.2716;.9994,-2.1122,-.7752;-2.1067,-1.5774,-3.3949;-.8265,1.6777,-.8957;2.1266,-2.9212,1.2681;2.3485,1.2139,.1536;-2.0198,-.0969,-5.3568;-.7356,3.1468,-2.855;-4.4561,1.4203,-1.2323;-1.3293,2.2767,-5.106;3.9018,-2.561,2.9567;4.1237,1.5743,1.8424;-2.6292,3.3263,1.9898; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF22/opt- #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 fenbuconazole CONF22 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1241 A 1097 A 1097 1596 1241 88 88 2023.9417817022 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 -0.0473072718 0.000000 9.217940 0.000000 8.378647 1.360435 0.000000 10.242868 2.194431 2.264439 0.000000 9.307814 4.769223 5.600728 6.842579 0.000000 8.283053 2.535209 3.249060 4.479728 2.624158 0.000000 6.739197 3.158009 3.216553 4.955496 3.422240 1.556687 0.000000 9.110917 1.447253 2.453543 3.602956 3.369663 1.575057 2.574125 0.000000 8.903285 2.971761 3.796678 4.321392 3.496874 1.535512 2.581288 2.547087 0.000000 6.065032 4.577873 4.617793 6.197590 3.749426 2.594151 1.537906 3.970700 3.102232 0.000000 4.555389 5.506137 5.191587 6.962114 5.028371 3.921677 2.513764 5.086138 4.489772 1.510313 0.000000 8.781191 3.733867 4.541398 5.780763 1.153015 1.471668 2.441494 2.411795 2.474948 3.019586 4.386249 0.000000 10.007470 4.035572 5.053115 5.245052 3.510539 2.561382 3.784004 3.452679 1.397543 4.037990 5.505921 2.824040 0.000000 8.649435 3.062703 3.552094 3.754937 4.837474 2.538884 3.017697 3.269074 1.400354 3.461074 4.564683 3.764492 2.406780 0.000000 4.021927 6.390495 6.038842 8.007251 5.321834 4.760302 3.362633 5.812621 5.586301 2.531841 1.397851 4.917609 6.533947 5.843107 0.000000 4.021026 5.862800 5.331204 6.925624 6.240072 4.714958 3.318674 5.771602 5.009468 2.528087 1.398360 5.467179 6.107491 4.679674 2.400302 0.000000 10.784787 4.922168 5.896501 5.639508 4.840815 3.843306 4.929225 4.631268 2.425876 5.023911 6.403822 4.212809 1.394601 2.780587 7.542419 6.798264 0.000000 9.537905 4.159334 4.672208 4.286523 5.872955 3.826423 4.367088 4.493469 2.426211 4.572495 5.614734 4.891513 2.781070 1.391911 6.951848 5.551073 2.406472 0.000000 10.270810 1.353755 2.214344 1.318532 5.677600 3.497539 4.303368 2.525967 3.389820 5.586995 6.569353 4.667265 4.200807 3.210324 7.573141 6.778922 4.756910 3.907422 0.000000 10.573985 4.978761 5.742460 5.222878 5.880157 4.343220 5.170423 5.063676 2.808728 5.253246 6.455787 5.077333 2.416819 2.415836 7.731812 6.559851 1.392355 1.393835 4.634864 0.000000 2.728891 7.429520 6.880882 8.891929 6.682365 6.046301 4.569718 6.991425 6.850373 3.818246 2.432515 6.282692 7.854273 6.951244 1.393137 2.783981 8.808000 8.012624 8.607110 8.883652 0.000000 2.728759 6.976340 6.263034 7.922429 7.440487 6.010015 4.536960 6.956715 6.384047 3.815583 2.432969 6.725031 7.499605 5.996947 2.784901 1.392509 8.173529 6.821033 7.910489 7.874870 2.421843 0.000000 9.092655 2.092816 1.322844 1.362436 6.733855 4.286065 4.347051 3.486928 4.456233 5.623945 6.151803 5.646468 5.627081 3.878435 7.107902 6.053800 6.214921 4.688588 2.095218 5.816980 7.868350 6.921669 0.000000 1.760662 7.675405 6.967721 8.840944 7.615714 6.565729 5.037758 7.482730 7.176250 4.304439 2.794729 7.058128 8.260606 7.001932 2.399621 2.398964 9.071328 7.941948 8.744246 8.932241 1.390924 1.391341 7.772423 0.000000 6.578797 3.480085 3.414978 5.424085 3.408849 2.163651 1.093999 2.747559 3.502560 2.165219 2.751118 2.636775 4.620875 4.047770 3.152518 3.716800 5.862025 5.419902 4.773585 6.200383 4.296458 4.729587 4.680240 4.954693 0.000000 6.547022 2.819173 2.509002 4.279986 4.431815 2.167901 1.089728 2.773753 2.855128 2.172234 2.738089 3.378703 4.217206 2.791043 3.740432 3.083879 5.192239 4.117230 3.889839 5.157611 4.737432 4.233322 3.516489 4.926072 1.741675 0.000000 10.145579 2.055408 3.301681 3.910987 3.323036 2.187223 3.502492 1.090472 2.814009 4.760024 6.000621 2.576813 3.296323 3.710277 6.711125 6.739215 4.424141 4.738014 2.651650 5.041587 7.944895 7.968469 4.127135 8.493107 3.689120 3.802400 0.000000 8.860463 2.068174 2.643152 4.207993 3.446489 2.194424 2.728128 1.090715 3.487762 4.184061 5.107908 2.680907 4.400098 4.207280 5.598586 5.891475 5.649749 5.498260 3.288011 6.117372 6.706440 6.954692 3.837040 7.301597 2.450684 2.990244 1.772098 0.000000 6.529198 4.723538 4.852743 6.089032 4.187452 2.816720 2.163015 4.277861 2.734996 1.093102 2.144001 3.397806 3.562150 2.864523 3.368072 2.683571 4.311637 3.755991 5.516678 4.398277 4.539873 4.053310 5.672958 4.797089 3.064801 2.532868 4.973444 4.733217 0.000000 6.533414 5.150237 5.373556 6.947085 3.105831 2.831179 2.165971 4.268204 3.435753 1.094007 2.145716 2.683651 4.070580 4.123398 2.673264 3.380652 5.138531 5.179836 6.181664 5.620721 4.048487 4.550773 6.457904 4.800822 2.507979 3.070505 4.900098 4.410208 1.756117 0.000000 10.393753 4.495698 5.596673 5.949737 2.815985 2.770455 4.091930 3.606184 2.155049 4.330099 5.839247 2.451742 1.083881 3.393873 6.690831 6.639342 2.144777 3.864854 4.783801 3.393219 8.062078 8.018597 6.307587 8.633314 4.746774 4.732899 3.263405 4.411378 4.042936 4.098337 0.000000 7.941498 2.793072 2.862242 3.362953 5.269598 2.736308 2.738239 3.279708 2.159813 3.338770 4.163441 4.137138 3.394324 1.082791 5.449669 4.091629 3.863199 2.138075 3.106827 3.389364 6.431101 5.318120 3.162246 6.361251 3.704924 2.143468 3.969599 4.057135 2.908214 4.208559 4.298865 0.000000 4.871265 6.489396 6.301248 8.306408 4.697093 4.659123 3.458187 5.692629 5.638372 2.734994 2.151817 4.501842 6.459675 6.143402 1.085233 3.387040 7.573121 7.304309 7.724425 7.952579 2.142424 3.870100 7.474699 3.380276 3.058226 4.090480 6.494206 5.386337 3.689984 2.469818 6.439683 5.878161 0.000000 4.870577 5.527459 5.032480 6.334968 6.404807 4.575202 3.380772 5.616880 4.567575 2.728020 2.152041 5.518594 5.664347 3.982565 3.386884 1.085400 6.186580 4.696109 6.268412 5.771285 3.869350 2.141870 5.574832 3.379920 4.034132 2.953490 6.545241 5.917642 2.492018 3.707593 6.342843 3.375886 4.288461 0.000000 11.686368 5.847302 6.897889 6.552058 5.247392 4.706805 5.860600 5.458083 3.402714 5.875910 7.278809 4.822089 2.146928 3.864532 8.356632 7.734731 1.083988 3.392198 5.624509 2.152448 9.646633 9.107830 7.212832 9.967330 6.743957 6.211155 5.097654 6.449116 5.174384 5.845313 2.459324 4.947179 8.310093 7.152952 0.000000 9.565741 4.667136 4.945167 4.346684 6.875869 4.682166 5.004656 5.245231 3.403163 5.182238 6.011709 5.855297 3.864843 2.144212 7.392937 5.694894 3.391874 1.083831 4.293505 2.153755 8.324750 6.846472 4.719670 8.073693 6.050059 4.554047 5.573747 6.208329 4.340088 5.915533 4.948659 2.450555 7.874842 4.722237 4.293043 0.000000 11.113973 2.140185 3.241275 2.146323 5.627624 3.756128 4.855412 2.853732 3.419140 6.047385 7.186579 4.718069 3.871839 3.436098 8.202846 7.483653 4.295463 3.904865 1.079054 4.314651 9.323819 8.691600 3.153422 9.529237 5.372689 4.620673 2.563224 3.727781 5.893432 6.515351 4.379768 3.654273 8.272379 6.947360 5.024833 4.410862 0.000000 11.338759 5.930336 6.660332 5.901152 6.886207 5.426995 6.220478 6.103653 3.892603 6.224532 7.361452 6.130503 3.400205 3.398505 8.661175 7.359457 2.153111 2.153843 5.437155 1.083875 9.770898 8.626837 6.591996 9.741912 7.263790 6.159262 6.032842 7.168803 5.304307 6.590996 4.287858 4.282305 8.921338 6.505331 2.484680 2.485323 5.051289 0.000000 2.863290 8.220197 7.678895 9.768831 7.152949 6.811327 5.381769 7.695304 7.725013 4.689132 3.414975 6.890304 8.685753 7.926860 2.158585 3.866465 9.697448 9.023355 9.449942 9.855000 1.082511 3.399765 8.717285 2.148467 4.951356 5.630961 8.620089 7.297688 5.481184 4.748994 8.798447 7.427303 2.476466 4.951812 10.500080 9.373434 10.161375 10.759913 0.000000 2.862703 7.484340 6.677454 8.158931 8.374258 6.754494 5.332709 7.639672 6.982225 4.685512 3.415698 7.594006 8.111982 6.399875 3.867398 2.158547 8.658335 7.079932 8.302453 8.196928 3.399638 1.082525 7.155504 2.148740 5.607234 4.868497 8.658818 7.698412 4.758343 5.495786 8.728090 5.657932 4.952574 2.476535 9.610605 6.939123 9.115394 8.860546 4.288523 0.000000 8.913642 3.133213 2.100790 2.153769 7.657244 5.183417 5.000828 4.474590 5.360476 6.184611 6.484850 6.564096 6.578176 4.634721 7.409089 6.192927 7.108070 5.358389 3.136353 6.580251 8.001392 6.879637 1.079258 7.749717 5.281427 4.049099 5.175849 4.708165 6.242156 7.098537 7.301615 3.780725 7.884772 5.710617 8.127881 5.204778 4.165621 7.289860 8.845853 6.978028 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5251,.7297,.4569;2.5098,1.6746,-1.1082;1.5256,2.5957,-.924;3.408,3.2136,.1726;1.5372,-2.7328,-2.649;1.5015,-.6508,-1.0521;.0111,-.2414,-.8669;2.2834,.4559,-1.8551;2.2184,-.9396,.2747;-.837,-1.2917,-.1301;-2.2633,-.8223,.0326;1.5281,-1.8335,-1.9275;3.0981,-2.0167,.4128;2.0393,-.0747,1.3614;-3.2338,-1.1212,-.9279;-2.6343,-.0337,1.1262;3.7823,-2.2268,1.6097;2.7238,-.2834,2.5552;3.6194,2.064,-.4374;3.5978,-1.3614,2.6848;-4.5398,-.6515,-.8072;-3.9343,.4456,1.2652;2.1154,3.4948,-.1536;-4.8774,.1314,.2918;-.4164,-.0541,-1.8563;-.027,.7127,-.3418;3.2599,.0628,-2.1396;1.7303,.7065,-2.7612;-.3977,-1.4909,.8508;-.8159,-2.235,-.684;3.2462,-2.7052,-.4111;1.3736,.7754,1.2797;-2.9703,-1.7349,-1.7833;-1.8984,.2077,1.8866;4.4558,-3.0715,1.6986;2.5767,.4022,3.3817;4.5284,1.4827,-.4235;4.129,-1.5246,3.6154;-5.2871,-.891,-1.5529;-4.2152,1.0518,2.117;1.6001,4.3842,.1755; 0.3422218 0.1121905 0.1048680 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= 1097 RedAO= T EigKep= 1.05D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 9.96D-07 NBFU= 1091 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= 1214 1214 1214 1214 1214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75799244073 -1413.82329782142 -0.065305380686 -1413.82320625477 0.000091566651 -1413.82357555439 -0.000369299627 -1413.82364001009 -0.000064455699 -1413.82364820294 -0.000008192848 -1413.82364986724 -0.000001664303 -1413.82364998335 -0.000000116104 -1413.82364999604 -0.000000012689 -1413.82364999686 -0.000000000826 -1413.82364999694 -0.000000000082 -1413.82364999692 0.000000000025 -1413.82364999702 -0.000000000103 -1413.82365000 13 1.408199770391e+03 -7.355316509264e+03 2.509398614445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT26050.500S 2021-07-12T13:03:35.000 -101.55438 -14.42203 -14.35673 -14.33032 -14.32228 -10.26073 -10.25840 -10.25651 -10.24220 -10.23513 -10.22635 -10.21541 -10.20067 -10.19831 -10.19815 -10.19789 -10.19675 -10.19662 -10.19567 -10.19382 -10.19344 -10.19154 -10.19092 -10.18996 -9.46906 -7.23290 -7.22430 -7.22397 -1.09960 -0.93912 -0.92548 -0.89863 -0.89170 -0.86774 -0.85474 -0.83977 -0.79072 -0.77205 -0.76818 -0.76538 -0.73655 -0.70102 -0.65698 -0.64515 -0.63476 -0.63228 -0.62385 -0.60961 -0.59572 -0.56528 -0.55124 -0.52756 -0.52034 -0.50167 -0.49646 -0.49569 -0.48168 -0.47272 -0.46909 -0.46466 -0.45250 -0.44819 -0.44399 -0.44234 -0.43421 -0.42985 -0.41456 -0.40923 -0.39530 -0.39031 -0.38483 -0.38128 -0.37358 -0.36953 -0.36510 -0.35897 -0.35595 -0.34845 -0.34397 -0.33482 -0.31898 -0.31227 -0.29934 -0.29187 -0.27901 -0.27723 -0.27559 -0.25157 -0.04352 -0.03921 -0.03431 -0.03145 -0.03007 -0.01223 -0.00408 -0.00158 0.00677 0.00735 0.01104 0.01162 0.01504 0.01722 0.02104 0.02359 0.02689 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0.87343 0.87914 0.88624 0.89150 0.89675 0.90581 0.90855 0.91528 0.91601 0.92272 0.92828 0.93357 0.94152 0.94304 0.94778 0.95283 0.96231 0.97043 0.97205 0.97812 0.98447 0.98803 0.99590 0.99825 1.00603 1.01432 1.01908 1.03228 1.03692 1.04427 1.04585 1.04775 1.05662 1.06006 1.06224 1.06589 1.07159 1.08075 1.08265 1.08874 1.08907 1.09342 1.09772 1.10388 1.10697 1.11604 1.11982 1.12034 1.12359 1.13414 1.14204 1.14278 1.14684 1.15197 1.15471 1.15847 1.15891 1.16287 1.16651 1.17238 1.17556 1.17704 1.18409 1.18629 1.18754 1.19276 1.19795 1.19884 1.20121 1.21084 1.21329 1.21901 1.22308 1.22727 1.23290 1.23640 1.24319 1.24989 1.25474 1.25644 1.26578 1.27022 1.27331 1.27574 1.28241 1.28535 1.28652 1.28966 1.29407 1.29905 1.30046 1.30635 1.30851 1.31618 1.31717 1.32203 1.32793 1.33182 1.34098 1.34489 1.34617 1.35385 1.35632 1.36118 1.36371 1.37264 1.37506 1.37733 1.38597 1.39310 1.39697 1.39836 1.40523 1.40863 1.41160 1.41817 1.42160 1.42663 1.42694 1.43921 1.44366 1.44732 1.45324 1.46154 1.46357 1.46533 1.47373 1.47789 1.48251 1.48653 1.49147 1.49321 1.50227 1.50676 1.51473 1.51883 1.51948 1.53417 1.53733 1.54066 1.54635 1.55596 1.55820 1.55928 1.56839 1.57814 1.59516 1.60474 1.61185 1.61604 1.61788 1.62778 1.63528 1.63764 1.65189 1.65676 1.66363 1.66649 1.68130 1.68635 1.69578 1.70490 1.70957 1.71522 1.72084 1.72768 1.73140 1.74426 1.75020 1.76604 1.76809 1.77258 1.79062 1.79422 1.80154 1.80697 1.81018 1.82112 1.82641 1.83862 1.84929 1.86262 1.87043 1.87633 1.88786 1.89127 1.89823 1.90529 1.92008 1.92497 1.92768 1.93876 1.94615 1.95127 1.95828 1.96557 1.96798 1.97736 1.98055 1.98520 1.99499 2.00490 2.00623 2.02040 2.02100 2.03672 2.04219 2.04660 2.04951 2.05081 2.05975 2.07878 2.08333 2.09078 2.09894 2.10308 2.11665 2.11726 2.12178 2.14078 2.14539 2.15404 2.16331 2.16472 2.17384 2.18500 2.19023 2.20124 2.20530 2.21037 2.21633 2.23313 2.24650 2.25709 2.27119 2.27449 2.29610 2.30100 2.32264 2.33275 2.34044 2.35937 2.36618 2.37276 2.37990 2.38712 2.40359 2.40492 2.41062 2.41538 2.42274 2.42494 2.42763 2.44247 2.45078 2.45841 2.46932 2.47633 2.49761 2.50231 2.51268 2.52097 2.53393 2.54297 2.55122 2.55763 2.56470 2.58102 2.59199 2.60113 2.62094 2.63662 2.65115 2.65714 2.66987 2.67205 2.68418 2.70213 2.70878 2.71838 2.72743 2.73308 2.74988 2.77068 2.78418 2.78728 2.79059 2.79477 2.80201 2.80465 2.80781 2.81100 2.81618 2.82248 2.82973 2.83853 2.84223 2.85104 2.85747 2.85974 2.86766 2.86904 2.87735 2.88415 2.89122 2.89520 2.89679 2.90515 2.91359 2.91662 2.92019 2.92186 2.93068 2.94468 2.94862 2.94965 2.95532 2.95977 2.96128 2.97388 2.98163 2.99228 3.00777 3.01473 3.02437 3.03133 3.04656 3.05071 3.06528 3.07412 3.07990 3.09032 3.09992 3.10530 3.11725 3.12969 3.14176 3.14563 3.15042 3.15749 3.16406 3.17091 3.17599 3.18946 3.19303 3.20395 3.20587 3.21059 3.21993 3.22311 3.22781 3.23695 3.24669 3.25161 3.25570 3.26643 3.27014 3.27685 3.28048 3.28648 3.29331 3.29534 3.30254 3.31180 3.31345 3.31798 3.32671 3.33306 3.34693 3.35492 3.35898 3.36594 3.37516 3.38091 3.38778 3.38935 3.39599 3.40344 3.41183 3.42569 3.42833 3.43192 3.44255 3.45465 3.46266 3.47339 3.47564 3.49244 3.49505 3.50428 3.51348 3.52346 3.52665 3.54254 3.54669 3.55322 3.56058 3.56796 3.57739 3.58120 3.58903 3.60569 3.61367 3.62200 3.62867 3.63438 3.64174 3.64904 3.65749 3.65923 3.66046 3.66335 3.67264 3.68455 3.69161 3.70837 3.71536 3.72158 3.73390 3.74417 3.75186 3.76939 3.77783 3.78506 3.79293 3.80144 3.81346 3.81751 3.83066 3.83303 3.83707 3.85903 3.88558 3.89189 3.89423 3.90112 3.90530 3.93714 3.94930 3.95849 3.97818 3.99055 4.00930 4.01462 4.02368 4.02948 4.03982 4.05946 4.06799 4.09419 4.09764 4.11807 4.12326 4.14819 4.16264 4.16814 4.17151 4.17871 4.18069 4.18856 4.19437 4.20198 4.20392 4.21783 4.22291 4.22476 4.24291 4.25005 4.25547 4.26349 4.27426 4.27973 4.28989 4.30077 4.31464 4.31885 4.32566 4.32778 4.33512 4.34566 4.35119 4.36889 4.36923 4.37752 4.37908 4.39374 4.39882 4.40241 4.41160 4.42043 4.43085 4.43491 4.43832 4.44723 4.46796 4.46975 4.47620 4.48486 4.50682 4.51125 4.51740 4.52048 4.53339 4.53931 4.54766 4.55534 4.56885 4.57131 4.57398 4.59073 4.59675 4.60745 4.61758 4.63242 4.63530 4.64304 4.65165 4.66075 4.68285 4.70222 4.71333 4.71536 4.71930 4.75551 4.76896 4.78592 4.80772 4.81124 4.83343 4.84189 4.85121 4.87533 4.88580 4.88712 4.91156 4.91773 4.93104 4.94820 4.95835 4.97482 4.98470 5.01011 5.02255 5.03570 5.09319 5.10075 5.11436 5.15822 5.16932 5.17762 5.20282 5.21516 5.24085 5.25633 5.27132 5.29434 5.33717 5.34239 5.36311 5.39487 5.40442 5.44198 5.44755 5.49334 5.50979 5.61513 5.70665 5.72617 5.80069 5.80381 5.81139 5.83094 5.83647 5.85483 5.86266 5.87105 5.88844 5.91232 5.94052 5.94235 5.97012 5.99499 6.02127 6.06950 6.15896 6.17551 6.20012 6.22286 6.35328 6.40848 6.58268 6.61912 6.66424 7.07547 7.08362 7.09731 7.11105 7.11570 7.13177 7.14748 7.16505 7.17277 7.17930 7.18171 7.19655 7.20663 7.23039 7.25164 7.26109 7.26973 7.28622 7.29408 7.30523 7.30806 7.32392 7.33644 7.33903 7.36096 7.36649 7.37635 7.39707 7.40159 7.40870 7.42456 7.42659 7.42805 7.43367 7.45017 7.45807 7.46506 7.47328 7.49361 7.50869 7.53108 7.53717 7.56430 7.57803 7.59270 7.61827 7.62806 7.63347 7.63892 7.66597 7.71460 7.72757 7.77510 7.77996 7.83117 7.85409 7.85500 7.85969 7.87778 7.88854 7.89875 7.93652 7.94080 7.94833 7.95256 7.96536 7.98120 7.98223 7.99215 8.01469 8.02884 8.06827 8.08918 8.12935 8.17589 8.21190 8.24591 8.27623 8.28000 8.31218 8.32283 8.34468 8.38179 8.40849 8.42191 8.44811 8.46402 8.47436 8.49984 8.75467 8.82502 8.92168 8.95313 9.36754 9.37389 10.03068 10.18184 10.21642 10.22492 10.44298 10.49853 10.53323 10.55895 10.57286 10.66529 10.69326 10.77477 10.90142 10.90867 10.91351 10.97757 11.08058 11.20670 11.28462 11.47401 12.27480 23.96564 24.00980 24.40591 24.43991 24.50526 24.63778 24.94719 24.95154 24.95644 24.96058 24.98105 25.14190 25.30266 25.35373 25.35760 25.39454 25.39906 25.77974 25.78436 26.03927 27.07736 28.09451 36.16398 36.21170 36.32965 37.03889 216.03826 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 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288704 -0.074295 -0.706644 -0.864644 -1.218097 -0.068019 -0.314751 0.103905 1.200349 -0.518649 0.854462 1.058102 -0.091656 -0.302759 -0.300122 -0.221646 -0.282157 -0.424504 0.385896 -0.469414 -0.742775 -0.895460 0.438825 1.056887 0.140075 0.193271 0.165651 0.168780 0.182344 0.149513 0.152584 0.154868 0.135127 0.142392 0.138003 0.133865 0.210705 0.138866 0.148346 0.148898 0.182582 -0.00000 2.4510 -0.2532 1.4419 2.8549 -156.9151 -162.8095 -146.3007 -5.3006 3.9711 -6.4832 -1.5733 -7.4677 9.0410 -5.3006 3.9711 -6.4832 100.1266 25.5391 36.0709 -41.4414 -59.8582 -22.8599 -5.5840 32.1208 33.0036 -42.7146 -10535.4985 -2605.8094 -1748.0238 -178.2842 69.3247 -134.4642 -93.1152 81.0279 -89.9079 -2243.2175 -1859.0896 -825.5549 -59.0831 44.2563 22.6759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 PAULAPLA 2021-07-12T00:00:00.000 0 Single Point fenbuconazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.82365 RMSD=3.187e-09 Dipole=-0.5074402,0.4997839,-0.8685196 Quadrupole=-2.786107,-3.8104045,6.5965115,3.9485921,-1.1235443,-6.0346519 PG=C01 [X(C19H17Cl1N4)] 0 5.3702879425 -0.2165911495 3.6954863188 0 -3.1550600399 0.7280433225 0.3196124629 0 -2.532484278 1.319962939 1.3745130751 0 -3.7760354761 2.8310910879 0.2353217237 0 -1.7178801244 -3.4943178117 -1.369075271 0 -1.5813521008 -0.9482714052 -0.7484209717 0 -0.3813519748 -0.7790366898 0.2286326203 0 -2.9421284118 -0.6656222026 -0.0073397425 0 -1.4724412244 -0.063334588 -1.9985503752 0 0.9864947571 -1.0827272316 -0.4053409084 0 2.1043256178 -0.8792720689 0.5896994317 0 -1.6494327845 -2.3705036864 -1.1204770366 0 -1.8106849754 -0.5425409382 -3.2670447423 0 -1.0823894302 1.2752298209 -1.8678000116 0 2.5558728888 -1.932108118 1.3907161387 0 2.680399033 0.3824758756 0.7673015385 0 -1.7590036386 0.2955007606 -4.3805649833 0 -1.0328546702 2.1119613014 -2.9790347689 0 -3.8844075551 1.6532276205 -0.3472753394 0 -1.3701007802 1.6251128272 -4.2407873441 0 3.5541117417 -1.7396833633 2.3432503243 0 3.6792571177 0.5955917831 1.713845206 0 -2.9390518747 2.575185025 1.2794496903 0 4.1066156947 -0.4724309774 2.4964829779 0 -0.5430245636 -1.4405134676 1.0848709139 0 -0.3968255997 0.234190028 0.6294306635 0 -3.7661244809 -0.9784953279 -0.6494231932 0 -2.9800314313 -1.2444175971 0.9163587553 0 1.1380585044 -0.4334577156 -1.2715680081 0 0.9993517053 -2.1122414483 -0.7751869591 0 -2.1066947496 -1.5773533365 -3.3948698223 0 -0.8264698067 1.6777211249 -0.8957183221 0 2.12655231 -2.9212363698 1.268081878 0 2.348498835 1.2139264988 0.1536036524 0 -2.0197904197 -0.0969451276 -5.3567857464 0 -0.735632673 3.1468319777 -2.8549732585 0 -4.456092019 1.4203178932 -1.2323104151 0 -1.3293265186 2.276660812 -5.1060088364 0 3.9018060858 -2.5610003995 2.9567458551 0 4.1237012267 1.574265857 1.842401814 0 -2.629189401 3.3262960811 1.9898124498