Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF53 water EM64L-G16RevC.01 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609190/Gau-39446.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609190/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/water/CONF53/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 tebuconazole CONF53 water 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7343 1.4202 0.9689 1.3377 1.4503 1.3308 1.3102 1.3146 1.3435 1.5649 1.5471 1.5429 1.5311 1.5361 1.5329 1.5357 1.0942 1.0925 1.089 1.0882 1.0914 1.089 1.0918 1.0917 1.0898 1.0914 1.0892 1.0909 1.0918 1.5035 1.0882 1.0914 1.3919 1.3927 1.0787 1.3875 1.0833 1.3865 1.0837 1.0785 1.3854 1.0815 1.3859 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.8906 121.6397 109.3698 128.9833 102.7946 102.2428 105.2861 106.8582 108.6088 115.033 109.7056 110.9848 112.8798 110.5563 110.3477 107.5721 107.6498 107.6349 120.0918 106.5643 108.8616 107.021 108.5574 104.6735 112.9339 107.809 106.5934 110.0338 111.9686 107.232 113.4661 112.6278 109.147 108.0614 106.6833 106.4598 109.3832 112.5433 112.7284 107.3064 106.4727 108.0923 112.6497 112.6519 109.2606 108.0653 107.1345 106.7706 109.8072 111.1379 111.3652 109.0017 109.1891 106.2464 120.8571 120.9156 118.1649 110.6272 123.0138 126.3501 121.3519 119.7665 118.8815 121.4178 119.9409 118.641 114.962 121.6129 123.4249 119.0713 120.2423 120.6863 119.0259 120.2443 120.7298 119.5485 119.4836 120.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 168.4803 -68.7559 51.0375 -179.0012 0.1077 52.2499 -69.5274 175.6129 -126.6686 111.5541 -3.3056 0.2856 179.2584 179.3096 -1.7176 -0.4743 179.6891 -0.5311 -179.4616 0.6378 -179.5289 174.2442 -65.2103 53.747 56.8928 177.4383 -63.6044 -69.0587 51.4869 170.4442 166.8455 45.1552 -67.2333 -76.6957 161.614 49.2255 48.5937 -73.0966 174.5149 -68.7299 51.7853 170.9356 176.6825 -62.8022 56.348 48.4565 168.9717 -71.8781 51.3552 -71.8148 170.1722 -70.8808 165.9492 47.9363 173.3825 50.2125 -67.8004 170.5037 51.328 -71.2489 -65.8324 174.9919 52.415 49.9142 -69.2615 168.1617 -63.4378 59.1262 177.6171 172.9783 -64.4577 54.0333 57.2829 179.8469 -61.6622 -165.1485 74.1687 -44.0821 -43.6825 -164.3653 77.3839 68.7885 -51.8943 -170.1452 -89.9969 87.0787 31.9684 -150.956 147.6358 -35.2887 177.1356 -2.9394 -0.0185 179.9064 -177.2483 2.9535 -0.0959 -179.8941 0.0229 179.948 -179.9027 0.0224 0.2027 -179.7485 -179.9966 0.0522 -179.9897 0.0867 0.0856 -179.838 179.879 -0.1973 -0.17 179.7536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1853.1273252740 43 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= 602 RedAO= T EigKep= 1.88D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.28D-07 NBFU= 599 Berny optimization. local minimum Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00233 0.00314 0.00391 0.00445 0.00584 0.00693 0.01101 0.01293 0.01359 0.01527 0.01617 0.02206 0.02214 0.02230 0.02251 0.02265 0.02271 0.02277 0.02282 0.02580 0.02651 0.03329 0.03988 0.04563 0.04674 0.04935 0.04981 0.05122 0.05292 0.05358 0.05371 0.05403 0.05609 0.05664 0.05685 0.05876 0.06210 0.06849 0.07716 0.08528 0.09109 0.09391 0.09507 0.09822 0.12638 0.12951 0.13432 0.14792 0.15409 0.15693 0.15773 0.15931 0.15989 0.15992 0.16002 0.16010 0.16013 0.16017 0.16049 0.16053 0.16123 0.16290 0.16427 0.17000 0.17782 0.20147 0.21316 0.21850 0.22218 0.23151 0.23621 0.23715 0.24672 0.24974 0.26025 0.26993 0.27565 0.28385 0.28714 0.29174 0.29410 0.29691 0.31030 0.33069 0.33404 0.33894 0.34357 0.34559 0.34591 0.34605 0.34636 0.34688 0.34721 0.34833 0.34875 0.34976 0.35041 0.35138 0.35233 0.35601 0.35771 0.35814 0.35954 0.36099 0.36329 0.36417 0.36800 0.38584 0.42542 0.43151 0.43453 0.45908 0.47642 0.47751 0.49237 0.49834 0.50560 0.53011 0.54465 0.57216 0.61376 0.66395 -1.81697617e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34728 2.73970 1.83460 2.57816 2.76224 2.53485 2.50140 2.51280 2.56826 2.98375 2.92683 2.92750 2.91810 2.91921 2.91187 2.91054 2.06930 2.06216 2.05730 2.05331 2.06520 2.05827 2.06677 2.06734 2.06063 2.06511 2.06524 2.06413 2.06697 2.85418 2.06085 2.06488 2.64384 2.64495 2.03696 2.63518 2.05025 2.63386 2.04918 2.03886 2.62745 2.04626 2.62835 2.04629 1.88233 2.12352 1.90708 2.24523 1.79466 1.79370 1.84639 1.84143 1.89318 2.01806 1.92401 1.93319 1.96400 1.92763 1.91839 1.86898 1.89962 1.88283 2.07993 1.86002 1.87979 1.88391 1.90323 1.84309 1.96433 1.88555 1.84957 1.92330 1.94098 1.89715 1.95165 1.97551 1.89761 1.88773 1.87023 1.87682 1.90030 1.95318 1.95981 1.88397 1.87518 1.88836 1.94446 1.95595 1.90891 1.89202 1.88235 1.87752 1.92741 1.92180 1.92718 1.90270 1.90853 1.87531 2.10782 2.10934 2.06523 1.92864 2.14195 2.21249 2.11776 2.08704 2.07838 2.11736 2.08784 2.07799 2.00047 2.12525 2.15744 2.07216 2.10658 2.10444 2.07270 2.10623 2.10425 2.08127 2.08075 2.12116 2.88321 -1.25291 0.81919 -3.03503 -0.01289 1.09404 -1.03338 -3.06410 -1.90302 2.25275 0.22202 0.02042 -3.13509 3.03179 -0.12372 0.00150 -3.13364 -0.01813 3.13808 0.01022 -3.13796 -2.86211 -0.77455 1.30093 1.39045 -2.80517 -0.72969 -0.81874 1.26882 -2.93889 3.14098 1.00666 -0.96426 -1.10878 3.04008 1.06916 1.09577 -1.03855 -3.00948 -1.13687 0.96901 3.07403 3.13221 -1.04510 1.05993 0.87631 2.98218 -1.19598 1.21222 -0.92514 -3.00948 -0.90907 -3.04643 1.15241 -2.94017 1.20566 -0.87868 -3.05438 1.14767 -0.98008 -0.91035 -2.99148 1.16396 1.13183 -0.94930 -3.07705 -0.91595 1.20743 -2.99527 -3.07416 -0.95078 1.12970 1.18683 -2.97298 -0.89249 -2.98352 1.19751 -0.87056 -0.86111 -2.96326 1.25186 1.13307 -0.96909 -3.03715 -1.57515 1.52303 0.53841 -2.64659 2.58401 -0.60099 3.10120 -0.04259 0.00195 3.14133 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-0.00001 -0.00001 0.00006 0.00005 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34726 2.73970 1.83459 2.57815 2.76223 2.53485 2.50139 2.51279 2.56826 2.98374 2.92684 2.92751 2.91811 2.91921 2.91187 2.91055 2.06929 2.06216 2.05730 2.05331 2.06520 2.05827 2.06677 2.06734 2.06063 2.06511 2.06523 2.06412 2.06697 2.85417 2.06085 2.06488 2.64385 2.64495 2.03697 2.63518 2.05025 2.63386 2.04918 2.03886 2.62745 2.04626 2.62835 2.04629 1.88232 2.12352 1.90709 2.24522 1.79465 1.79370 1.84639 1.84144 1.89316 2.01807 1.92402 1.93319 1.96400 1.92763 1.91839 1.86898 1.89962 1.88281 2.07994 1.86002 1.87980 1.88390 1.90323 1.84309 1.96433 1.88555 1.84956 1.92331 1.94099 1.89715 1.95165 1.97551 1.89760 1.88774 1.87023 1.87683 1.90030 1.95318 1.95982 1.88397 1.87519 1.88836 1.94447 1.95595 1.90891 1.89202 1.88235 1.87752 1.92741 1.92179 1.92718 1.90269 1.90855 1.87532 2.10782 2.10935 2.06523 1.92864 2.14195 2.21250 2.11776 2.08704 2.07838 2.11736 2.08784 2.07798 2.00048 2.12525 2.15744 2.07217 2.10658 2.10443 2.07270 2.10623 2.10425 2.08127 2.08076 2.12115 2.88332 -1.25278 0.81930 -3.03505 -0.01291 1.09390 -1.03352 -3.06425 -1.90317 2.25260 0.22187 0.02045 -3.13509 3.03182 -0.12372 0.00151 -3.13364 -0.01814 3.13809 0.01022 -3.13795 -2.86214 -0.77458 1.30089 1.39041 -2.80521 -0.72975 -0.81880 1.26877 -2.93895 3.14092 1.00661 -0.96432 -1.10884 3.04004 1.06911 1.09573 -1.03858 -3.00951 -1.13690 0.96897 3.07401 3.13219 -1.04513 1.05991 0.87626 2.98213 -1.19601 1.21213 -0.92524 -3.00957 -0.90916 -3.04653 1.15232 -2.94024 1.20558 -0.87876 -3.05433 1.14772 -0.98001 -0.91029 -2.99142 1.16403 1.13189 -0.94924 -3.07698 -0.91593 1.20745 -2.99525 -3.07415 -0.95077 1.12971 1.18684 -2.97296 -0.89248 -2.98354 1.19751 -0.87056 -0.86113 -2.96327 1.25185 1.13303 -0.96910 -3.03716 -1.57509 1.52309 0.53844 -2.64656 2.58405 -0.60095 3.10119 -0.04261 0.00193 3.14132 -3.10124 0.04129 -0.00203 3.14050 -0.00169 3.13751 -3.14109 -0.00188 0.00188 -3.13751 -3.14065 0.00315 3.14031 0.00153 0.00110 -3.13768 -3.14040 -0.00162 -0.00102 3.13777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000445 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.351557e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4498 0.9708 1.3643 1.4617 1.3414 1.3237 1.3297 1.3591 1.5789 1.5488 1.5492 1.5442 1.5448 1.5409 1.5402 1.095 1.0912 1.0887 1.0866 1.0929 1.0892 1.0937 1.094 1.0904 1.0928 1.0929 1.0923 1.0938 1.5104 1.0906 1.0927 1.3991 1.3996 1.0779 1.3945 1.0849 1.3938 1.0844 1.0789 1.3904 1.0828 1.3909 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.8494 121.6687 109.2679 128.6423 102.8265 102.7716 105.7906 105.5063 108.4711 115.6265 110.2377 110.7636 112.5289 110.4448 109.9156 107.0845 108.8402 107.878 119.1714 106.5713 107.7039 107.9403 109.0472 105.6014 112.5478 108.0341 105.9727 110.1972 111.2101 108.6986 111.8215 113.1885 108.7251 108.1591 107.1564 107.534 108.8792 111.9091 112.289 107.9435 107.44 108.1952 111.4096 112.0676 109.3724 108.4047 107.851 107.5741 110.4326 110.111 110.4193 109.0165 109.3505 107.4476 120.7692 120.8565 118.329 110.5031 122.7249 126.7666 121.3387 119.5788 119.0824 121.3158 119.6243 119.0599 114.6185 121.768 123.6124 118.7263 120.6981 120.5755 118.7567 120.6783 120.5649 119.2481 119.2183 121.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 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-174.5478 66.0283 -168.4591 69.0793 -50.3447 -175.0032 65.7564 -56.1544 -52.1589 -171.3993 66.69 64.8492 -54.3911 -176.3019 -52.48 69.1808 -171.6162 -176.1365 -54.4757 64.7273 68.0002 -170.339 -51.136 -170.9431 68.6121 -49.8793 -49.3377 -169.7825 71.7261 64.9201 -55.5247 -174.0161 -90.2495 87.2633 30.8485 -151.6387 148.0529 -34.4343 177.6859 -2.4405 0.1115 179.9852 -177.6888 2.3639 -0.1166 179.9361 -0.0973 179.7663 -179.9715 -0.1079 0.1073 -179.7662 -179.9452 0.1813 179.9266 0.0872 0.0627 -179.7766 -179.9316 -0.0922 -0.0579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536068251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.658198 0.000000 8.042518 2.975061 0.000000 8.057881 2.837004 1.337721 0.000000 7.519815 4.870697 2.175230 2.237773 0.000000 8.173670 1.420247 2.495499 2.985761 4.531250 0.000000 9.156468 2.374452 3.850990 4.470138 5.957450 1.564928 0.000000 6.657695 2.384340 2.897912 3.296205 4.411649 1.547107 2.625162 0.000000 8.637627 2.407481 1.450276 2.434794 3.589149 1.542854 2.541190 2.546287 0.000000 9.061631 3.759928 4.430242 5.350216 6.372729 2.580025 1.531121 3.117411 3.133673 0.000000 10.587680 2.904711 4.292247 4.871108 6.463297 2.548884 1.536116 3.959019 2.909444 2.474700 0.000000 9.248376 2.779644 5.033071 5.386100 7.058828 2.543031 1.532891 3.133053 3.891976 2.473323 2.477119 0.000000 6.021810 3.818003 3.317109 4.070192 4.425464 2.670992 3.432892 1.535658 3.089215 3.215487 4.778083 4.127193 0.000000 4.519326 4.813131 4.209802 4.698346 4.699986 3.925620 4.808996 2.486681 4.369440 4.633693 6.204526 5.251358 1.503520 0.000000 7.720528 4.264654 1.330757 2.177442 1.314587 3.631642 4.914725 3.679814 2.510472 5.186596 5.410823 6.148142 3.585337 4.213376 0.000000 3.987869 5.621500 5.515984 5.926197 6.056150 4.813611 5.441149 3.318223 5.526110 5.168348 6.939248 5.548019 2.518886 1.391921 5.601171 0.000000 3.986290 5.342568 4.159054 4.473184 3.977899 4.618924 5.768896 3.292965 4.757507 5.730607 7.039392 6.335098 2.520295 1.392714 3.846293 2.388960 0.000000 7.717924 4.099330 2.069432 1.310245 1.343534 4.144990 5.658231 4.141562 3.466627 6.379240 6.116241 6.589657 4.605757 4.918586 2.069367 6.193026 4.317773 0.000000 2.701292 6.721797 6.524530 6.783229 6.709579 6.051764 6.774468 4.515047 6.729330 6.554811 8.270918 6.796618 3.801085 2.423319 6.478068 1.387547 2.771561 6.853524 0.000000 2.700848 6.488722 5.414474 5.546620 4.895743 5.896755 7.042763 4.496703 6.107545 7.010210 8.355704 7.459142 3.801677 2.423849 5.022510 2.772794 1.386464 5.203877 2.411587 0.000000 1.734339 7.089358 6.467905 6.607385 6.204680 6.500440 7.464015 4.985856 6.962438 7.349158 8.889552 7.646009 4.287616 2.784988 6.222340 2.390096 2.389053 6.416069 1.385363 1.385883 0.000000 6.247759 2.468597 2.667449 2.680440 3.812554 2.134468 3.505615 1.094172 2.848185 4.164377 4.672406 3.954882 2.130532 2.559351 3.387843 3.498948 2.924797 3.369362 4.460645 4.022595 4.662647 0.000000 6.601164 2.678573 3.941374 4.177142 5.422359 2.163289 2.780439 1.092464 3.482087 3.305147 4.225605 2.715289 2.149317 2.781915 4.761224 3.150163 3.783134 5.045161 4.309224 4.796414 4.999335 1.730975 0.000000 9.688448 2.601434 2.062847 2.778795 4.113891 2.171988 2.794744 3.483576 1.089014 3.561335 2.553186 4.144092 4.153858 5.451781 3.130533 6.584328 5.814625 3.871310 7.794601 7.149741 8.026370 3.747840 4.306823 0.000000 8.667395 3.359733 2.046639 3.289098 3.869024 2.195585 2.771226 2.909991 1.088152 2.790798 3.183333 4.239845 2.919548 4.283977 2.598904 5.437122 4.746249 4.098116 6.685024 6.130193 6.964789 3.410158 3.850898 1.752749 0.000000 9.093073 4.129111 4.034462 5.145030 5.855131 2.811522 2.206009 3.359216 2.802650 1.091440 2.844112 3.456715 3.141537 4.603121 4.590946 5.334613 5.549642 6.057026 6.707584 6.880551 7.365708 4.315285 3.840162 3.252973 2.121786 0.000000 8.286984 4.152042 4.822864 5.699310 6.590158 2.954805 2.193953 2.933735 3.718414 1.089043 3.440629 2.663943 2.771645 4.012667 5.468858 4.322624 5.250951 6.635848 5.696350 6.435238 6.608115 4.025502 2.910930 4.356242 3.366783 1.764735 0.000000 10.010064 4.524130 5.394136 6.306271 7.379920 3.508728 2.152399 4.158638 4.022888 1.091758 2.592491 2.756851 4.267976 5.646303 6.165642 6.060937 6.787249 7.378297 7.438488 8.046126 8.315706 5.207533 4.218108 4.242818 3.655370 1.751383 1.746917 0.000000 11.307628 3.810719 5.366392 5.954073 7.535285 3.489448 2.159732 4.768389 3.960276 2.744647 1.091654 2.615338 5.515766 6.937354 6.452437 7.530647 7.886601 7.203754 8.878580 9.184989 9.614230 5.569035 4.862480 3.610838 4.102748 3.272782 3.669470 2.414225 0.000000 10.884454 2.556471 4.317317 4.614546 6.449818 2.753932 2.197956 4.242039 3.125895 3.450947 1.089826 2.820314 5.304426 6.645589 5.550383 7.419044 7.363641 5.903355 8.690441 8.642803 9.226437 4.749508 4.492494 2.564942 3.698412 3.819097 4.331158 3.644627 1.757062 0.000000 10.859654 3.479970 4.064972 4.831869 6.162277 2.915240 2.201451 4.333293 2.686804 2.684813 1.091427 3.448646 4.915975 6.393984 5.036026 7.264405 7.127343 5.984864 8.608164 8.491260 9.139736 5.013066 4.815905 2.155240 2.732100 2.623058 3.751412 2.808372 1.748891 1.765703 0.000000 9.641883 2.500532 5.216744 5.317452 7.222378 2.841949 2.195901 3.554961 4.196563 3.448217 2.721774 1.089181 4.802418 5.835972 6.440531 6.164769 6.795235 6.563056 7.329084 7.872211 8.095100 4.140958 3.119670 4.293074 4.769314 4.345155 3.719875 3.719489 2.900521 2.627769 3.781125 0.000000 8.375121 3.142054 5.242207 5.563391 7.097192 2.808282 2.197278 2.812041 4.274903 2.778298 3.457337 1.090945 3.704787 4.608648 6.253178 4.695414 5.772931 6.662114 5.888298 6.787004 6.822410 3.637647 2.080297 4.755298 4.572327 3.761673 2.523988 3.212018 3.649963 3.821818 4.337727 1.764489 0.000000 10.048783 3.792267 5.940058 6.385554 8.008861 3.489594 2.155456 4.107584 4.685604 2.642249 2.708342 1.091824 4.904213 6.056095 7.021619 6.241098 7.222921 7.600601 7.503000 8.345069 8.454045 4.998531 3.666528 4.833708 4.882934 3.694146 2.860053 2.475020 2.387244 3.195676 3.658503 1.754738 1.752032 0.000000 6.474072 4.320773 4.144427 5.002013 5.403892 3.064485 3.313299 2.178901 3.598797 2.677016 4.702579 3.908925 1.088181 2.123707 4.444665 2.648457 3.355296 5.627240 4.017755 4.518888 4.767441 3.037288 2.446309 4.577632 3.229117 2.697536 1.979659 3.614862 5.260336 5.402015 4.864791 4.768460 3.442759 4.485512 0.000000 6.480253 4.091177 2.774734 3.771719 3.750272 2.865084 3.711421 2.184163 2.694242 3.406707 4.823058 4.724190 1.091395 2.128479 2.769577 3.347758 2.669181 4.182760 4.515865 4.033021 4.773573 2.596470 3.063099 3.753924 2.292879 2.979126 3.218885 4.451443 5.638202 5.367512 4.719313 5.387078 4.505144 5.472280 1.743505 0.000000 8.387343 0.968901 2.545919 2.039907 4.184623 1.949701 3.224216 2.597510 2.485505 4.496120 3.698620 3.720261 3.968348 4.786363 3.795624 5.711598 5.062405 3.262321 6.699520 6.150847 6.878668 2.273233 3.066734 2.715050 3.529657 4.707629 4.846301 5.340194 4.672287 3.280184 4.099377 3.421642 3.967014 4.751370 4.672493 4.129657 0.000000 7.888387 4.932209 2.121018 3.205216 2.138391 4.043813 5.102033 4.065152 2.839750 5.061138 5.596541 6.433645 3.600470 4.287958 1.078696 5.655009 4.010500 3.126097 6.571000 5.208020 6.369819 4.002605 5.145126 3.474066 2.485297 4.291747 5.325420 5.988187 6.566191 5.916616 5.088431 6.877925 6.534192 7.204927 4.287718 2.586213 4.619915 0.000000 4.834529 5.640031 5.931043 6.414006 6.778442 4.789521 5.109091 3.416706 5.676237 4.716243 6.636076 5.035747 2.724120 2.146695 6.171280 1.083329 3.375550 6.860640 2.133296 3.856064 3.367464 3.868205 3.009625 6.683715 5.545314 5.038271 3.751213 5.486193 7.089391 7.191921 7.041486 5.739442 4.114028 5.590711 2.452577 3.673217 5.907535 6.179344 0.000000 4.830827 5.133908 3.417512 3.753503 2.933027 4.435635 5.719745 3.375352 4.252781 5.766412 6.825149 6.491889 2.729296 2.149552 2.898494 3.376891 1.083680 3.431082 3.855146 2.130020 3.365400 2.893223 4.115539 5.254134 4.263026 5.441236 5.479007 6.844759 7.754473 7.091849 6.788754 6.900010 6.095770 7.414315 3.692589 2.488898 4.731993 3.118843 4.280057 0.000000 7.851295 4.695917 3.107743 2.088344 2.136454 4.974813 6.507251 4.900327 4.450274 7.330528 6.950309 7.304325 5.459140 5.588318 3.112142 6.776543 4.855821 1.078457 7.282041 5.521355 6.719149 3.993574 5.690757 4.780360 5.150240 7.076217 7.555320 8.328865 8.030777 6.622143 6.889417 7.160193 7.340967 8.347291 6.511654 5.137734 3.768789 4.139888 7.500727 4.030734 0.000000 2.851930 7.471021 7.521980 7.766313 7.783056 6.835719 7.412117 5.315517 7.632810 7.143945 8.937671 7.258251 4.664061 3.400570 7.531438 2.146284 3.853053 7.886116 1.081498 3.392971 2.148979 5.336465 4.937116 8.683508 7.580988 7.392591 6.202733 7.940784 9.456561 9.378448 9.343882 7.796374 6.271014 7.875197 4.710276 5.451253 7.519663 7.609251 2.455543 4.936643 8.288161 0.000000 2.851733 7.095333 5.745312 5.762032 4.810132 6.590365 7.844146 5.287834 6.637894 7.875071 9.076706 8.335503 4.664591 3.401001 5.191117 3.854252 2.145306 5.178634 3.393151 1.081470 2.149880 4.676685 5.680389 7.632915 6.694781 7.669578 7.376350 8.932122 9.963279 9.299830 9.151392 8.687394 7.719239 9.260270 5.458041 4.729689 6.634036 5.416764 4.937528 2.450676 5.348509 4.288983 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340768 0.1573818 0.1267221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.812134 0.000000 8.311244 2.958400 0.000000 8.655414 2.873732 1.364302 0.000000 7.648375 4.757176 2.194756 2.257876 0.000000 8.267211 1.449788 2.504625 3.091059 4.464527 0.000000 9.163034 2.416764 3.882059 4.550636 5.942436 1.578932 0.000000 6.730903 2.387745 2.913117 3.495710 4.258465 1.548813 2.647110 0.000000 8.778311 2.434125 1.461714 2.468175 3.616539 1.549168 2.566161 2.549502 0.000000 9.360165 3.792863 4.325706 5.324727 6.301641 2.597293 1.544194 3.367228 2.939316 0.000000 10.612254 2.733176 4.477492 4.909037 6.651138 2.565803 1.544778 3.954299 3.162651 2.484446 0.000000 8.847541 3.034653 5.048090 5.573408 6.927901 2.554388 1.540896 2.954031 3.912156 2.509120 2.494431 0.000000 6.071470 3.839073 3.573725 4.499915 4.607338 2.663924 3.320147 1.540194 3.200041 3.352836 4.809200 3.580424 0.000000 4.561788 4.873213 4.473788 5.214305 4.872563 3.946951 4.729832 2.505518 4.479248 4.829479 6.216900 4.725605 1.510366 0.000000 7.690933 4.157710 1.341387 2.206450 1.329717 3.534714 4.885011 3.465718 2.526796 5.065095 5.669921 5.968578 3.662074 4.239041 0.000000 4.028087 5.610084 5.740693 6.374785 6.174057 4.813075 5.350481 3.343924 5.625260 5.506496 6.855954 4.936681 2.529944 1.399061 5.606620 0.000000 4.027721 5.507432 4.456967 5.109245 4.201773 4.684955 5.731500 3.318356 4.875653 5.823840 7.135851 5.937378 2.531539 1.399646 3.849649 2.403089 0.000000 8.241784 4.054952 2.101256 1.323682 1.359065 4.176237 5.701417 4.200500 3.505702 6.359025 6.194355 6.652124 4.978411 5.371846 2.101003 6.569806 4.918581 0.000000 2.734464 6.750520 6.755214 7.274251 6.816247 6.075763 6.711585 4.552513 6.835129 6.896910 8.198034 6.247367 3.818924 2.435430 6.459149 1.394479 2.788806 7.267448 0.000000 2.734449 6.664015 5.692463 6.183006 5.078201 5.973100 7.021428 4.532926 6.225779 7.154624 8.435157 7.071852 3.819264 2.435058 4.993435 2.788271 1.393780 5.800979 2.427022 0.000000 1.771304 7.194936 6.714093 7.171591 6.328973 6.550382 7.422785 5.020182 7.069762 7.596539 8.885182 7.183599 4.300236 2.790486 6.181937 2.396137 2.396324 6.914100 1.390384 1.390862 0.000000 6.409929 2.557730 2.512277 2.836478 3.425241 2.136662 3.545865 1.095026 2.732486 4.308538 4.668833 3.947668 2.147157 2.636261 2.910208 3.608019 2.996527 3.313438 4.592003 4.123418 4.783491 0.000000 6.630313 2.553750 3.883046 4.237005 5.150117 2.148857 2.873307 1.091250 3.474006 3.810215 4.134129 2.603606 2.158711 2.775489 4.488587 3.155622 3.770165 4.950920 4.316493 4.788037 4.993085 1.741452 0.000000 9.851716 2.651277 2.075362 2.741266 4.208897 2.179381 2.797569 3.490611 1.088676 3.205250 2.822352 4.265848 4.235152 5.553852 3.238376 6.662002 5.957586 3.904614 7.891771 7.300139 8.148583 3.679200 4.290740 0.000000 8.682546 3.385879 2.047275 3.315656 3.892156 2.190551 2.818820 2.873344 1.086563 2.591844 3.603525 4.163902 2.969246 4.300286 2.608672 5.490850 4.700751 4.132409 6.722715 6.087149 6.953629 3.204129 3.869616 1.767567 0.000000 9.958339 4.097804 4.095483 5.162313 6.088556 2.940720 2.198516 3.919442 2.706073 1.092856 2.673769 3.471050 3.911001 5.405992 4.815947 6.261762 6.213645 6.188188 7.629266 7.588701 8.189572 4.697986 4.554671 2.736029 2.207777 0.000000 8.496868 4.200701 4.343273 5.460537 6.078017 2.831689 2.212556 3.094208 3.153470 1.089189 3.466410 2.861930 2.612172 4.015387 4.825501 4.688221 5.027671 6.329732 6.059336 6.327514 6.744178 4.044937 3.595922 3.713980 2.583379 1.767092 0.000000 10.035053 4.567305 5.401757 6.354116 7.394928 3.527918 2.159868 4.260172 3.990913 1.093686 2.743874 2.645305 4.192782 5.596078 6.157301 6.082485 6.695642 7.425635 7.468521 7.980028 8.295679 5.265709 4.513217 4.127024 3.657405 1.759441 1.760753 0.000000 11.283775 3.780906 5.467695 5.980156 7.650621 3.509354 2.162595 4.778788 4.083761 2.628584 1.093991 2.749044 5.443903 6.867409 6.603382 7.397775 7.884811 7.257121 8.763867 9.182072 9.552323 5.600361 4.878216 3.726722 4.331775 2.851573 3.677418 2.433806 0.000000 10.787338 2.468044 4.789288 4.928968 6.882676 2.872126 2.198291 4.184298 3.675390 3.455547 1.090441 2.706583 5.289792 6.581191 6.060617 7.138350 7.483328 6.231588 8.418675 8.715371 9.112861 4.780192 4.172393 3.322617 4.336969 3.730284 4.350319 3.699480 1.766610 0.000000 11.032070 2.984244 4.103739 4.547192 6.286627 2.801595 2.204797 4.325026 2.832100 2.800379 1.092810 3.471115 5.145147 6.588867 5.309798 7.402940 7.348935 5.833994 8.738017 8.691174 9.292771 4.887580 4.726919 2.161627 3.278289 2.545539 3.782778 3.215718 1.762857 1.768472 0.000000 8.851296 2.695108 5.192106 5.454139 6.981951 2.745545 2.190473 3.069721 4.240366 3.476286 2.811346 1.092875 4.035770 5.003639 6.186161 5.137106 6.148895 6.528150 6.343450 7.194739 7.258844 3.882492 2.458738 4.558409 4.721409 4.341548 3.840616 3.687170 3.224824 2.583512 3.796083 0.000000 7.975020 3.612448 5.236970 5.874034 6.916814 2.890659 2.198213 2.733386 4.221038 2.728287 3.464595 1.092288 2.979545 3.958735 5.951900 4.001151 5.270305 6.808134 5.311535 6.331594 6.327860 3.784586 2.296267 4.795210 4.300488 3.786246 2.649578 2.897772 3.702379 3.763302 4.348988 1.772359 0.000000 9.729309 3.924276 5.968271 6.518301 7.928171 3.501508 2.165380 4.025826 4.719212 2.772076 2.641405 1.093792 4.504355 5.656823 6.916647 5.764524 6.916834 7.648511 7.065482 8.041757 8.085700 5.033775 3.675080 4.915814 4.886753 3.712150 3.274182 2.458784 2.443422 2.889697 3.686161 1.767378 1.763789 0.000000 6.520838 4.237082 4.397348 5.364297 5.637908 2.999488 3.106640 2.171767 3.710104 2.895344 4.646670 3.112696 1.090554 2.131646 4.606486 2.654021 3.370733 5.971702 4.030288 4.538509 4.778415 3.050816 2.464877 4.629621 3.367190 3.650311 2.034765 3.521318 5.082941 5.210765 5.123788 3.769966 2.335147 3.871824 0.000000 6.529607 4.174008 3.146991 4.293514 4.122573 2.873249 3.579721 2.177265 2.843566 3.303958 4.958168 4.215313 1.092687 2.137486 3.024283 3.363002 2.678209 4.700020 4.536523 4.049155 4.786925 2.562562 3.066090 3.876411 2.325517 3.570676 2.531242 4.241374 5.598891 5.575631 5.076966 4.775625 3.759099 5.075667 1.760072 0.000000 8.650876 0.970826 2.495764 2.055618 4.039370 1.976670 3.258317 2.625061 2.483570 4.495277 3.562836 3.949494 4.075188 4.947501 3.657547 5.798158 5.341171 3.188030 6.830202 6.442299 7.094161 2.375266 2.940664 2.733655 3.518215 4.670092 4.804404 5.365429 4.642789 3.301376 3.598162 3.591238 4.414000 4.877829 4.682227 4.306606 0.000000 7.527838 4.794356 2.127098 3.233273 2.155435 3.882992 5.029496 3.705176 2.849374 4.889558 5.946763 6.111247 3.452150 4.018178 1.077915 5.416682 3.614441 3.157319 6.278839 4.793640 5.999510 3.365347 4.771259 3.624944 2.492476 4.603169 4.484215 5.951649 6.772039 6.494231 5.605824 6.494909 5.971682 7.004839 4.311334 2.577939 4.457441 0.000000 4.877400 5.542502 6.120335 6.772505 6.869954 4.750992 4.986140 3.433613 5.758907 5.145997 6.473523 4.318957 2.730768 2.152446 6.184173 1.084948 3.389226 7.151874 2.143002 3.873198 3.377320 3.964795 3.025601 6.724745 5.634829 6.029294 4.383963 5.558137 6.893249 6.747258 7.144819 4.557801 3.299115 5.025826 2.451214 3.685537 5.901900 6.007694 0.000000 4.876059 5.355253 3.753432 4.462932 3.265103 4.516617 5.692338 3.388844 4.372078 5.736530 6.992944 6.170965 2.733712 2.152989 2.929895 3.388899 1.084378 4.156787 3.873159 2.141665 3.376813 2.916557 4.092592 5.418102 4.169093 5.940530 5.011443 6.699945 7.798082 7.384501 7.044903 6.415390 5.647316 7.165828 3.704122 2.490289 5.073465 2.653105 4.290000 0.000000 8.581179 4.671319 3.141270 2.102375 2.152801 5.034002 6.564597 5.020491 4.491868 7.338717 6.965707 7.429441 5.889790 6.147323 3.143768 7.259327 5.612879 1.078919 7.834380 6.322033 7.400184 4.059918 5.639271 4.798056 5.185944 7.193087 7.341625 8.388223 8.048813 6.870499 6.616330 7.180368 7.614198 8.432108 6.896472 5.698169 3.726599 4.171539 7.870080 4.908708 0.000000 2.872848 7.465201 7.736910 8.218980 7.864597 6.852735 7.349984 5.359140 7.736773 7.556586 8.819663 6.688846 4.687261 3.416913 7.508299 2.158436 3.871634 8.255108 1.082836 3.406810 2.153457 5.477879 4.957339 8.770270 7.641053 8.369501 6.736584 8.016799 9.313820 8.995013 9.448966 6.740331 5.711186 7.414786 4.727945 5.476652 7.611053 7.339024 2.474697 4.955978 8.786062 0.000000 2.872439 7.326462 6.035853 6.445422 5.023630 6.691215 7.846219 5.329867 6.764965 7.969989 9.207466 8.012188 4.687985 3.416606 5.161855 3.871117 2.157613 5.848428 3.406679 1.082853 2.153790 4.772358 5.672873 7.810388 6.630919 8.304228 7.160268 8.847062 10.002305 9.482579 9.372419 8.114720 7.325106 9.005937 5.483562 4.752339 6.986550 4.973554 4.956034 2.473035 6.267009 4.298832 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193083 0.1541548 0.1230810 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.6323366345 43 43 43 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 -0.0530587198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1841.9861058259 43 43 43 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 -0.0538238829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1828.6945578192 43 43 43 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 -0.0525507447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1831.9311140026 43 43 43 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 -0.0528350394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.8428142016 43 43 43 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 -0.0534330770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.7132888729 43 43 43 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 -0.0531994326 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.1238203473 43 43 43 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 -0.0532416150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.1295622187 43 43 43 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 -0.0532259768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.2648647643 43 43 43 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 -0.0532152050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.4713939474 43 43 43 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 -0.0532334805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.6684436761 43 43 43 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 -0.0532845191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.7561267236 43 43 43 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 -0.0533212656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.1181567144 43 43 43 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 -0.0532814649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.9945737034 43 43 43 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 -0.0534566461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.3142485152 43 43 43 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 -0.0533855770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.7173393711 43 43 43 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 -0.0532647540 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.1908336517 43 43 43 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 -0.0534479542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.6472402248 43 43 43 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 -0.0532023708 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1834.9992027832 43 43 43 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 -0.0533926886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.2801002559 43 43 43 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 -0.0533488067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.6229848079 43 43 43 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 -0.0535520738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1827.5690174635 43 43 43 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 -0.0512553578 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1848.3097703465 43 43 43 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 -0.0543151953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1839.9788812693 43 43 43 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 -0.0537716767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.6698332858 43 43 43 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 -0.0533505054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1840.5630525422 43 43 43 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 -0.0538166509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1833.6226802974 43 43 43 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 -0.0530754844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.5002979528 43 43 43 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 -0.0534612812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.8894476739 43 43 43 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 -0.0533859486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.4635431858 43 43 43 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 -0.0536051669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1838.3511310526 43 43 43 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 -0.0537042272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1837.2285552222 43 43 43 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 -0.0535707175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.6897562574 43 43 43 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 -0.0535976850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.5269931835 43 43 43 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 -0.0536115850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1836.0586826017 43 43 43 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 -0.0536044138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.7257482541 43 43 43 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 -0.0535631207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.7945501779 43 43 43 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 -0.0535662604 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.7210016691 43 43 43 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 -0.0535587904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.5624159517 43 43 43 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 -0.0535350165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.4898103105 43 43 43 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 -0.0535233559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.4885563197 43 43 43 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 -0.0535236686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 602 RedAO= T EigKep= 1.35D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.64D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.34397995020 -1322.59385369626 -0.249873746056 -1322.91908894070 -0.325235244439 -1322.93507114746 -0.015982206765 -1322.94610721020 -0.011036062740 -1322.94650460295 -0.000397392751 -1322.94655145306 -0.000046850110 -1322.94655381959 -0.000002366532 -1322.94655403132 -0.000000211725 -1322.94655406749 -0.000000036172 -1322.94655406948 -0.000000001989 -1322.94655406985 -0.000000000370 -1322.94655406980 0.000000000046 -1322.94655406998 -0.000000000176 -1322.94655407 14 1.318597227688e+03 -6.805178426364e+03 2.310553454212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. 1.46335999e+00 -8.98618781e-01 -1.74270061e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014882808 0.004445193 0.002526391 -0.003116482 -0.001245879 0.014896338 -0.006989198 0.003922861 -0.008773844 -0.006016613 0.003008185 0.017416433 0.012250919 -0.008496478 -0.002963545 0.002199299 0.002404290 -0.012157222 -0.002189173 0.001197248 -0.001398713 0.002668864 0.002476026 0.003513394 -0.006598158 -0.000999097 -0.005090121 0.000358643 0.002158220 -0.006564079 -0.005561394 -0.002839061 0.000164245 -0.000645490 0.005514707 0.002811887 -0.001279642 -0.000896347 -0.005398754 -0.002237265 -0.000635055 -0.001225747 -0.001424045 0.001143553 -0.016662613 -0.003155111 0.003737428 -0.000766822 -0.000716253 -0.005931891 -0.000043644 0.010060339 -0.006268193 0.013176894 0.000489890 0.005290610 -0.000184777 0.002944813 -0.003904939 0.000649717 -0.007543853 -0.002188672 -0.001184027 -0.000999506 -0.001504285 -0.000181104 -0.001175919 -0.000390285 0.000020300 0.000569185 0.000431801 0.001918421 0.000710914 0.000912397 0.000508958 0.000762784 -0.001171666 0.000292311 0.001168896 0.000451144 0.000924782 -0.001807586 0.000367409 0.000288433 -0.000807846 0.001437213 -0.000280748 0.001104260 -0.000413021 0.001669117 0.000825583 -0.000634839 -0.000943310 0.000287723 -0.001576598 0.001405823 0.001443677 -0.000078409 -0.000288667 -0.001347846 0.000348562 -0.001096925 -0.000433155 0.000766488 0.000310136 0.000329815 -0.000485430 0.000985081 0.001420403 -0.001898062 0.000689050 -0.000462038 0.000986728 0.000224468 -0.001137479 0.000565217 -0.000171550 -0.001181847 -0.000471551 0.000102810 0.000192361 -0.000216122 0.000589967 0.000878346 0.001002123 0.000083069 0.001276379 -0.000321519 0.000208185 0.017416433 0.004361223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95171860862 -1322.95172443192 -0.000005823301 -1322.95172446748 -0.000000035559 -1322.95172449908 -0.000000031603 -1322.95172450040 -0.000000001311 -1322.95172450069 -0.000000000290 -1322.95172450046 0.000000000229 -1322.95172450047 -0.000000000013 -1322.95172450 8 1.318009110531e+03 -6.769236456439e+03 2.292833263939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT553488.800S Sat Aug 14 19:04:03 2021 1.24608520e+00 -1.10215493e+00 -1.83419346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9517245 4.569E-9 2.906E-6 -8.7841859,3.4229541,5.3612318,-3.4824386,9.5556221,3.0401065 C01 [X(C16H22Cl1N3O1)] -1.5985044 0.2264256 -1.8775662 -0.000006400 0.000002533 0.000002617 -0.000001113 -0.000007897 -0.000000015 0.000000123 -0.000005215 0.000000160 0.000002974 0.000001739 -0.000001918 -0.000002051 0.000001963 -0.000006572 -0.000002695 0.000007251 -0.000003951 0.000004913 -0.000001998 0.000001500 0.000000692 -0.000003186 0.000004579 0.000002382 -0.000005821 0.000003404 0.000000906 -0.000000454 -0.000003749 -0.000004397 -0.000002408 -0.000001636 -0.000002402 -0.000001990 0.000002872 0.000005444 -0.000001865 -0.000001997 -0.000001008 -0.000000779 0.000001317 0.000006179 0.000000923 0.000003227 0.000001387 0.000005765 0.000002767 -0.000000912 0.000002620 0.000002312 -0.000002412 0.000002771 -0.000008238 -0.000008391 0.000001253 0.000002890 -0.000001464 0.000004298 0.000001085 0.000008705 0.000001863 0.000003467 -0.000000375 0.000001376 -0.000001971 -0.000000095 -0.000001035 0.000000157 0.000001400 -0.000002288 -0.000002797 0.000003222 0.000001054 -0.000003513 -0.000000356 -0.000000708 -0.000001264 -0.000001632 0.000001560 0.000001520 -0.000000788 -0.000000813 0.000001630 0.000001439 -0.000002774 -0.000000875 0.000000220 -0.000003747 -0.000001902 0.000000970 -0.000002513 -0.000000187 -0.000001473 -0.000002257 0.000000698 -0.000002595 -0.000000682 0.000001647 -0.000001543 -0.000001191 0.000001610 -0.000000108 0.000002409 0.000002105 -0.000000930 0.000001110 0.000000488 0.000001140 -0.000000375 -0.000001205 0.000001124 0.000001272 -0.000002217 -0.000001849 0.000000853 0.000002344 0.000001199 0.000002575 -0.000001361 0.000001513 -0.000000819 -0.000003401 -0.000001130 0.000002390 0.000003665 0.000000188 0.000003235 0.000000710 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF53 water EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tebuconazole CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/water/CONF53/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4498 0.9708 1.3643 1.4617 1.3414 1.3237 1.3297 1.3591 1.5789 1.5488 1.5492 1.5442 1.5448 1.5409 1.5402 1.095 1.0912 1.0887 1.0866 1.0929 1.0892 1.0937 1.094 1.0904 1.0928 1.0929 1.0923 1.0938 1.5104 1.0906 1.0927 1.3991 1.3996 1.0779 1.3945 1.0849 1.3938 1.0844 1.0789 1.3904 1.0828 1.3909 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.8494 121.6687 109.2679 128.6423 102.8265 102.7716 105.7906 105.5063 108.4711 115.6265 110.2377 110.7636 112.5289 110.4448 109.9156 107.0845 108.8402 107.878 119.1714 106.5713 107.7039 107.9403 109.0472 105.6014 112.5478 108.0341 105.9727 110.1972 111.2101 108.6986 111.8215 113.1885 108.7251 108.1591 107.1564 107.534 108.8792 111.9091 112.289 107.9435 107.44 108.1952 111.4096 112.0676 109.3724 108.4047 107.851 107.5741 110.4326 110.111 110.4193 109.0165 109.3505 107.4476 120.7692 120.8565 118.329 110.5031 122.7249 126.7666 121.3387 119.5788 119.0824 121.3158 119.6243 119.0599 114.6185 121.768 123.6124 118.7263 120.6981 120.5755 118.7567 120.6783 120.5649 119.2481 119.2183 121.5333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 165.1958 -71.7862 46.936 -173.8943 -0.7385 62.6839 -59.208 -175.56 -109.0351 129.0729 12.721 1.1699 -179.6274 173.7087 -7.0886 0.086 -179.5443 -1.0385 179.7988 0.5855 -179.7918 -163.9867 -44.3783 74.5379 79.6671 -160.7245 -41.8083 -46.9105 72.6979 -168.3859 179.965 57.6776 -55.248 -63.5286 174.184 61.2584 62.7827 -59.5047 -172.4303 -65.1376 55.52 176.1292 179.4627 -59.8797 60.7295 50.2088 170.8664 -68.5244 69.455 -53.0066 -172.4306 -52.0861 -174.5478 66.0283 -168.4591 69.0793 -50.3447 -175.0032 65.7564 -56.1544 -52.1589 -171.3993 66.69 64.8492 -54.3911 -176.3019 -52.48 69.1808 -171.6162 -176.1365 -54.4757 64.7273 68.0002 -170.339 -51.136 -170.9431 68.6121 -49.8793 -49.3377 -169.7825 71.7261 64.9201 -55.5247 -174.0161 -90.2495 87.2633 30.8485 -151.6387 148.0529 -34.4343 177.6859 -2.4405 0.1115 179.9852 -177.6888 2.3639 -0.1166 179.9361 -0.0973 179.7663 -179.9715 -0.1079 0.1073 -179.7662 -179.9452 0.1813 179.9266 0.0872 0.0627 -179.7766 -179.9316 -0.0922 -0.0579 179.7815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00234 0.00356 0.00420 0.00443 0.00505 0.00670 0.00930 0.01011 0.01379 0.01515 0.01588 0.01723 0.01739 0.02029 0.02241 0.02405 0.02552 0.02637 0.02844 0.02882 0.03596 0.03734 0.03781 0.04248 0.04323 0.04394 0.04433 0.04446 0.04538 0.04588 0.04683 0.04735 0.04854 0.04969 0.05728 0.05833 0.06179 0.07053 0.07266 0.07775 0.07843 0.08162 0.08690 0.09120 0.11121 0.11145 0.11335 0.11534 0.11742 0.11807 0.11929 0.11959 0.12310 0.12558 0.12992 0.13740 0.14137 0.14268 0.14438 0.14822 0.14862 0.14974 0.15680 0.17138 0.17936 0.17986 0.18251 0.18715 0.19276 0.19570 0.19879 0.20289 0.21870 0.22756 0.23766 0.24673 0.24802 0.25615 0.25975 0.26893 0.27161 0.27408 0.28889 0.29201 0.30734 0.30943 0.31887 0.32623 0.32907 0.33081 0.33096 0.33301 0.33386 0.33479 0.33570 0.33774 0.34099 0.34208 0.34352 0.34453 0.34540 0.34722 0.35437 0.35492 0.35762 0.35992 0.36133 0.37207 0.37571 0.37638 0.40053 0.40626 0.40758 0.41646 0.42608 0.46021 0.46150 0.46761 0.49076 0.50118 0.51438 0.55730 Angle between quadratic step and forces= 72.62 degrees. 1 2 0.00012569 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34728 2.73970 1.83460 2.57816 2.76224 2.53485 2.50140 2.51280 2.56826 2.98375 2.92683 2.92750 2.91810 2.91921 2.91187 2.91054 2.06930 2.06216 2.05730 2.05331 2.06520 2.05827 2.06677 2.06734 2.06063 2.06511 2.06524 2.06413 2.06697 2.85418 2.06085 2.06488 2.64384 2.64495 2.03696 2.63518 2.05025 2.63386 2.04918 2.03886 2.62745 2.04626 2.62835 2.04629 1.88233 2.12352 1.90708 2.24523 1.79466 1.79370 1.84639 1.84143 1.89318 2.01806 1.92401 1.93319 1.96400 1.92763 1.91839 1.86898 1.89962 1.88283 2.07993 1.86002 1.87979 1.88391 1.90323 1.84309 1.96433 1.88555 1.84957 1.92330 1.94098 1.89715 1.95165 1.97551 1.89761 1.88773 1.87023 1.87682 1.90030 1.95318 1.95981 1.88397 1.87518 1.88836 1.94446 1.95595 1.90891 1.89202 1.88235 1.87752 1.92741 1.92180 1.92718 1.90270 1.90853 1.87531 2.10782 2.10934 2.06523 1.92864 2.14195 2.21249 2.11776 2.08704 2.07838 2.11736 2.08784 2.07799 2.00047 2.12525 2.15744 2.07216 2.10658 2.10444 2.07270 2.10623 2.10425 2.08127 2.08075 2.12116 2.88321 -1.25291 0.81919 -3.03503 -0.01289 1.09404 -1.03338 -3.06410 -1.90302 2.25275 0.22202 0.02042 -3.13509 3.03179 -0.12372 0.00150 -3.13364 -0.01813 3.13808 0.01022 -3.13796 -2.86211 -0.77455 1.30093 1.39045 -2.80517 -0.72969 -0.81874 1.26882 -2.93889 3.14098 1.00666 -0.96426 -1.10878 3.04008 1.06916 1.09577 -1.03855 -3.00948 -1.13687 0.96901 3.07403 3.13221 -1.04510 1.05993 0.87631 2.98218 -1.19598 1.21222 -0.92514 -3.00948 -0.90907 -3.04643 1.15241 -2.94017 1.20566 -0.87868 -3.05438 1.14767 -0.98008 -0.91035 -2.99148 1.16396 1.13183 -0.94930 -3.07705 -0.91595 1.20743 -2.99527 -3.07416 -0.95078 1.12970 1.18683 -2.97298 -0.89249 -2.98352 1.19751 -0.87056 -0.86111 -2.96326 1.25186 1.13307 -0.96909 -3.03715 -1.57515 1.52303 0.53841 -2.64659 2.58401 -0.60099 3.10120 -0.04259 0.00195 3.14133 -3.10125 0.04126 -0.00204 3.14048 -0.00170 3.13751 -3.14110 -0.00188 0.00187 -3.13751 -3.14064 0.00316 3.14031 0.00152 0.00110 -3.13769 -3.14040 -0.00161 -0.00101 3.13778 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00028 0.00031 0.00028 -0.00001 -0.00002 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 -0.00018 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00004 -0.00010 -0.00013 -0.00011 -0.00010 -0.00013 -0.00011 -0.00008 -0.00011 -0.00009 0.00006 0.00006 0.00007 0.00007 0.00008 0.00009 0.00006 0.00006 0.00007 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00001 0.00004 0.00004 0.00001 0.00004 0.00004 0.00000 0.00003 0.00003 0.00008 0.00007 0.00005 0.00004 0.00007 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00028 0.00031 0.00028 -0.00001 -0.00002 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 -0.00018 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00004 -0.00010 -0.00013 -0.00011 -0.00010 -0.00013 -0.00011 -0.00008 -0.00011 -0.00009 0.00006 0.00006 0.00007 0.00007 0.00008 0.00009 0.00006 0.00006 0.00007 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00001 0.00004 0.00004 0.00001 0.00004 0.00004 0.00000 0.00003 0.00003 0.00008 0.00007 0.00005 0.00004 0.00007 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 3.34725 2.73971 1.83459 2.57815 2.76223 2.53485 2.50139 2.51279 2.56826 2.98373 2.92684 2.92752 2.91811 2.91922 2.91187 2.91056 2.06929 2.06216 2.05730 2.05331 2.06520 2.05827 2.06677 2.06734 2.06063 2.06511 2.06523 2.06413 2.06697 2.85417 2.06085 2.06488 2.64385 2.64494 2.03697 2.63517 2.05025 2.63387 2.04918 2.03886 2.62746 2.04627 2.62835 2.04630 1.88231 2.12354 1.90709 2.24521 1.79465 1.79370 1.84639 1.84144 1.89315 2.01809 1.92402 1.93318 1.96401 1.92763 1.91839 1.86897 1.89962 1.88282 2.07993 1.86003 1.87980 1.88390 1.90322 1.84310 1.96434 1.88556 1.84956 1.92331 1.94097 1.89715 1.95166 1.97551 1.89759 1.88775 1.87023 1.87682 1.90029 1.95317 1.95982 1.88398 1.87519 1.88835 1.94447 1.95594 1.90892 1.89202 1.88235 1.87752 1.92740 1.92178 1.92718 1.90268 1.90855 1.87532 2.10781 2.10936 2.06523 1.92864 2.14195 2.21250 2.11776 2.08704 2.07839 2.11736 2.08784 2.07798 2.00048 2.12525 2.15744 2.07217 2.10658 2.10442 2.07270 2.10623 2.10425 2.08127 2.08077 2.12114 2.88349 -1.25260 0.81947 -3.03504 -0.01291 1.09387 -1.03356 -3.06429 -1.90318 2.25257 0.22185 0.02045 -3.13510 3.03181 -0.12374 0.00151 -3.13364 -0.01815 3.13810 0.01023 -3.13795 -2.86213 -0.77457 1.30090 1.39042 -2.80521 -0.72974 -0.81879 1.26877 -2.93895 3.14092 1.00662 -0.96432 -1.10884 3.04004 1.06911 1.09574 -1.03857 -3.00950 -1.13692 0.96898 3.07401 3.13218 -1.04511 1.05992 0.87624 2.98214 -1.19602 1.21212 -0.92527 -3.00959 -0.90918 -3.04656 1.15230 -2.94025 1.20555 -0.87878 -3.05432 1.14773 -0.98000 -0.91027 -2.99141 1.16405 1.13189 -0.94924 -3.07698 -0.91590 1.20748 -2.99523 -3.07414 -0.95076 1.12972 1.18687 -2.97293 -0.89245 -2.98351 1.19755 -0.87052 -0.86109 -2.96322 1.25190 1.13307 -0.96906 -3.03712 -1.57507 1.52310 0.53846 -2.64656 2.58408 -0.60094 3.10117 -0.04262 0.00192 3.14131 -3.10123 0.04131 -0.00202 3.14052 -0.00169 3.13751 -3.14109 -0.00188 0.00188 -3.13751 -3.14066 0.00314 3.14032 0.00153 0.00111 -3.13767 -3.14041 -0.00163 -0.00102 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000634 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.767581e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4498 0.9708 1.3643 1.4617 1.3414 1.3237 1.3297 1.3591 1.5789 1.5488 1.5492 1.5442 1.5448 1.5409 1.5402 1.095 1.0912 1.0887 1.0866 1.0929 1.0892 1.0937 1.094 1.0904 1.0928 1.0929 1.0923 1.0938 1.5104 1.0906 1.0927 1.3991 1.3996 1.0779 1.3945 1.0849 1.3938 1.0844 1.0789 1.3904 1.0828 1.3909 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.8494 121.6687 109.2679 128.6423 102.8265 102.7716 105.7906 105.5063 108.4711 115.6265 110.2377 110.7636 112.5289 110.4448 109.9156 107.0845 108.8402 107.878 119.1714 106.5713 107.7039 107.9403 109.0472 105.6014 112.5478 108.0341 105.9727 110.1972 111.2101 108.6986 111.8215 113.1885 108.7251 108.1591 107.1564 107.534 108.8792 111.9091 112.289 107.9435 107.44 108.1952 111.4096 112.0676 109.3724 108.4047 107.851 107.5741 110.4326 110.111 110.4193 109.0165 109.3505 107.4476 120.7692 120.8565 118.329 110.5031 122.7249 126.7666 121.3387 119.5788 119.0824 121.3158 119.6243 119.0599 114.6185 121.768 123.6124 118.7263 120.6981 120.5755 118.7567 120.6783 120.5649 119.2481 119.2183 121.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 165.1958 -71.7862 46.936 -173.8943 -0.7385 62.6839 -59.208 -175.56 -109.0351 129.0729 12.721 1.1699 -179.6274 173.7087 -7.0886 0.086 -179.5443 -1.0385 179.7988 0.5855 -179.7918 -163.9867 -44.3783 74.5379 79.6671 -160.7245 -41.8083 -46.9105 72.6979 -168.3859 179.965 57.6776 -55.248 -63.5286 174.184 61.2584 62.7827 -59.5047 -172.4303 -65.1376 55.52 176.1292 179.4627 -59.8797 60.7295 50.2088 170.8664 -68.5244 69.455 -53.0066 -172.4306 -52.0861 -174.5478 66.0283 -168.4591 69.0793 -50.3447 -175.0032 65.7564 -56.1544 -52.1589 -171.3993 66.69 64.8492 -54.3911 -176.3019 -52.48 69.1808 -171.6162 -176.1365 -54.4757 64.7273 68.0002 -170.339 -51.136 -170.9431 68.6121 -49.8793 -49.3377 -169.7825 71.7261 64.9201 -55.5247 -174.0161 -90.2495 87.2633 30.8485 -151.6387 148.0529 -34.4343 177.6859 -2.4405 0.1115 179.9852 -177.6888 2.3639 -0.1166 179.9361 -0.0973 179.7663 -179.9715 -0.1079 0.1073 -179.7662 -179.9452 0.1813 179.9266 0.0872 0.0627 -179.7766 -179.9316 -0.0922 -0.0579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 623 A 602 A 602 949 623 82 82 1835.4885563197 43 43 43 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 -0.0535236686 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.812134 0.000000 8.311244 2.958400 0.000000 8.655414 2.873732 1.364302 0.000000 7.648375 4.757176 2.194756 2.257876 0.000000 8.267211 1.449788 2.504625 3.091059 4.464527 0.000000 9.163034 2.416764 3.882059 4.550636 5.942436 1.578932 0.000000 6.730903 2.387745 2.913117 3.495710 4.258465 1.548813 2.647110 0.000000 8.778311 2.434125 1.461714 2.468175 3.616539 1.549168 2.566161 2.549502 0.000000 9.360165 3.792863 4.325706 5.324727 6.301641 2.597293 1.544194 3.367228 2.939316 0.000000 10.612254 2.733176 4.477492 4.909037 6.651138 2.565803 1.544778 3.954299 3.162651 2.484446 0.000000 8.847541 3.034653 5.048090 5.573408 6.927901 2.554388 1.540896 2.954031 3.912156 2.509120 2.494431 0.000000 6.071470 3.839073 3.573725 4.499915 4.607338 2.663924 3.320147 1.540194 3.200041 3.352836 4.809200 3.580424 0.000000 4.561788 4.873213 4.473788 5.214305 4.872563 3.946951 4.729832 2.505518 4.479248 4.829479 6.216900 4.725605 1.510366 0.000000 7.690933 4.157710 1.341387 2.206450 1.329717 3.534714 4.885011 3.465718 2.526796 5.065095 5.669921 5.968578 3.662074 4.239041 0.000000 4.028087 5.610084 5.740693 6.374785 6.174057 4.813075 5.350481 3.343924 5.625260 5.506496 6.855954 4.936681 2.529944 1.399061 5.606620 0.000000 4.027721 5.507432 4.456967 5.109245 4.201773 4.684955 5.731500 3.318356 4.875653 5.823840 7.135851 5.937378 2.531539 1.399646 3.849649 2.403089 0.000000 8.241784 4.054952 2.101256 1.323682 1.359065 4.176237 5.701417 4.200500 3.505702 6.359025 6.194355 6.652124 4.978411 5.371846 2.101003 6.569806 4.918581 0.000000 2.734464 6.750520 6.755214 7.274251 6.816247 6.075763 6.711585 4.552513 6.835129 6.896910 8.198034 6.247367 3.818924 2.435430 6.459149 1.394479 2.788806 7.267448 0.000000 2.734449 6.664015 5.692463 6.183006 5.078201 5.973100 7.021428 4.532926 6.225779 7.154624 8.435157 7.071852 3.819264 2.435058 4.993435 2.788271 1.393780 5.800979 2.427022 0.000000 1.771304 7.194936 6.714093 7.171591 6.328973 6.550382 7.422785 5.020182 7.069762 7.596539 8.885182 7.183599 4.300236 2.790486 6.181937 2.396137 2.396324 6.914100 1.390384 1.390862 0.000000 6.409929 2.557730 2.512277 2.836478 3.425241 2.136662 3.545865 1.095026 2.732486 4.308538 4.668833 3.947668 2.147157 2.636261 2.910208 3.608019 2.996527 3.313438 4.592003 4.123418 4.783491 0.000000 6.630313 2.553750 3.883046 4.237005 5.150117 2.148857 2.873307 1.091250 3.474006 3.810215 4.134129 2.603606 2.158711 2.775489 4.488587 3.155622 3.770165 4.950920 4.316493 4.788037 4.993085 1.741452 0.000000 9.851716 2.651277 2.075362 2.741266 4.208897 2.179381 2.797569 3.490611 1.088676 3.205250 2.822352 4.265848 4.235152 5.553852 3.238376 6.662002 5.957586 3.904614 7.891771 7.300139 8.148583 3.679200 4.290740 0.000000 8.682546 3.385879 2.047275 3.315656 3.892156 2.190551 2.818820 2.873344 1.086563 2.591844 3.603525 4.163902 2.969246 4.300286 2.608672 5.490850 4.700751 4.132409 6.722715 6.087149 6.953629 3.204129 3.869616 1.767567 0.000000 9.958339 4.097804 4.095483 5.162313 6.088556 2.940720 2.198516 3.919442 2.706073 1.092856 2.673769 3.471050 3.911001 5.405992 4.815947 6.261762 6.213645 6.188188 7.629266 7.588701 8.189572 4.697986 4.554671 2.736029 2.207777 0.000000 8.496868 4.200701 4.343273 5.460537 6.078017 2.831689 2.212556 3.094208 3.153470 1.089189 3.466410 2.861930 2.612172 4.015387 4.825501 4.688221 5.027671 6.329732 6.059336 6.327514 6.744178 4.044937 3.595922 3.713980 2.583379 1.767092 0.000000 10.035053 4.567305 5.401757 6.354116 7.394928 3.527918 2.159868 4.260172 3.990913 1.093686 2.743874 2.645305 4.192782 5.596078 6.157301 6.082485 6.695642 7.425635 7.468521 7.980028 8.295679 5.265709 4.513217 4.127024 3.657405 1.759441 1.760753 0.000000 11.283775 3.780906 5.467695 5.980156 7.650621 3.509354 2.162595 4.778788 4.083761 2.628584 1.093991 2.749044 5.443903 6.867409 6.603382 7.397775 7.884811 7.257121 8.763867 9.182072 9.552323 5.600361 4.878216 3.726722 4.331775 2.851573 3.677418 2.433806 0.000000 10.787338 2.468044 4.789288 4.928968 6.882676 2.872126 2.198291 4.184298 3.675390 3.455547 1.090441 2.706583 5.289792 6.581191 6.060617 7.138350 7.483328 6.231588 8.418675 8.715371 9.112861 4.780192 4.172393 3.322617 4.336969 3.730284 4.350319 3.699480 1.766610 0.000000 11.032070 2.984244 4.103739 4.547192 6.286627 2.801595 2.204797 4.325026 2.832100 2.800379 1.092810 3.471115 5.145147 6.588867 5.309798 7.402940 7.348935 5.833994 8.738017 8.691174 9.292771 4.887580 4.726919 2.161627 3.278289 2.545539 3.782778 3.215718 1.762857 1.768472 0.000000 8.851296 2.695108 5.192106 5.454139 6.981951 2.745545 2.190473 3.069721 4.240366 3.476286 2.811346 1.092875 4.035770 5.003639 6.186161 5.137106 6.148895 6.528150 6.343450 7.194739 7.258844 3.882492 2.458738 4.558409 4.721409 4.341548 3.840616 3.687170 3.224824 2.583512 3.796083 0.000000 7.975020 3.612448 5.236970 5.874034 6.916814 2.890659 2.198213 2.733386 4.221038 2.728287 3.464595 1.092288 2.979545 3.958735 5.951900 4.001151 5.270305 6.808134 5.311535 6.331594 6.327860 3.784586 2.296267 4.795210 4.300488 3.786246 2.649578 2.897772 3.702379 3.763302 4.348988 1.772359 0.000000 9.729309 3.924276 5.968271 6.518301 7.928171 3.501508 2.165380 4.025826 4.719212 2.772076 2.641405 1.093792 4.504355 5.656823 6.916647 5.764524 6.916834 7.648511 7.065482 8.041757 8.085700 5.033775 3.675080 4.915814 4.886753 3.712150 3.274182 2.458784 2.443422 2.889697 3.686161 1.767378 1.763789 0.000000 6.520838 4.237082 4.397348 5.364297 5.637908 2.999488 3.106640 2.171767 3.710104 2.895344 4.646670 3.112696 1.090554 2.131646 4.606486 2.654021 3.370733 5.971702 4.030288 4.538509 4.778415 3.050816 2.464877 4.629621 3.367190 3.650311 2.034765 3.521318 5.082941 5.210765 5.123788 3.769966 2.335147 3.871824 0.000000 6.529607 4.174008 3.146991 4.293514 4.122573 2.873249 3.579721 2.177265 2.843566 3.303958 4.958168 4.215313 1.092687 2.137486 3.024283 3.363002 2.678209 4.700020 4.536523 4.049155 4.786925 2.562562 3.066090 3.876411 2.325517 3.570676 2.531242 4.241374 5.598891 5.575631 5.076966 4.775625 3.759099 5.075667 1.760072 0.000000 8.650876 0.970826 2.495764 2.055618 4.039370 1.976670 3.258317 2.625061 2.483570 4.495277 3.562836 3.949494 4.075188 4.947501 3.657547 5.798158 5.341171 3.188030 6.830202 6.442299 7.094161 2.375266 2.940664 2.733655 3.518215 4.670092 4.804404 5.365429 4.642789 3.301376 3.598162 3.591238 4.414000 4.877829 4.682227 4.306606 0.000000 7.527838 4.794356 2.127098 3.233273 2.155435 3.882992 5.029496 3.705176 2.849374 4.889558 5.946763 6.111247 3.452150 4.018178 1.077915 5.416682 3.614441 3.157319 6.278839 4.793640 5.999510 3.365347 4.771259 3.624944 2.492476 4.603169 4.484215 5.951649 6.772039 6.494231 5.605824 6.494909 5.971682 7.004839 4.311334 2.577939 4.457441 0.000000 4.877400 5.542502 6.120335 6.772505 6.869954 4.750992 4.986140 3.433613 5.758907 5.145997 6.473523 4.318957 2.730768 2.152446 6.184173 1.084948 3.389226 7.151874 2.143002 3.873198 3.377320 3.964795 3.025601 6.724745 5.634829 6.029294 4.383963 5.558137 6.893249 6.747258 7.144819 4.557801 3.299115 5.025826 2.451214 3.685537 5.901900 6.007694 0.000000 4.876059 5.355253 3.753432 4.462932 3.265103 4.516617 5.692338 3.388844 4.372078 5.736530 6.992944 6.170965 2.733712 2.152989 2.929895 3.388899 1.084378 4.156787 3.873159 2.141665 3.376813 2.916557 4.092592 5.418102 4.169093 5.940530 5.011443 6.699945 7.798082 7.384501 7.044903 6.415390 5.647316 7.165828 3.704122 2.490289 5.073465 2.653105 4.290000 0.000000 8.581179 4.671319 3.141270 2.102375 2.152801 5.034002 6.564597 5.020491 4.491868 7.338717 6.965707 7.429441 5.889790 6.147323 3.143768 7.259327 5.612879 1.078919 7.834380 6.322033 7.400184 4.059918 5.639271 4.798056 5.185944 7.193087 7.341625 8.388223 8.048813 6.870499 6.616330 7.180368 7.614198 8.432108 6.896472 5.698169 3.726599 4.171539 7.870080 4.908708 0.000000 2.872848 7.465201 7.736910 8.218980 7.864597 6.852735 7.349984 5.359140 7.736773 7.556586 8.819663 6.688846 4.687261 3.416913 7.508299 2.158436 3.871634 8.255108 1.082836 3.406810 2.153457 5.477879 4.957339 8.770270 7.641053 8.369501 6.736584 8.016799 9.313820 8.995013 9.448966 6.740331 5.711186 7.414786 4.727945 5.476652 7.611053 7.339024 2.474697 4.955978 8.786062 0.000000 2.872439 7.326462 6.035853 6.445422 5.023630 6.691215 7.846219 5.329867 6.764965 7.969989 9.207466 8.012188 4.687985 3.416606 5.161855 3.871117 2.157613 5.848428 3.406679 1.082853 2.153790 4.772358 5.672873 7.810388 6.630919 8.304228 7.160268 8.847062 10.002305 9.482579 9.372419 8.114720 7.325106 9.005937 5.483562 4.752339 6.986550 4.973554 4.956034 2.473035 6.267009 4.298832 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193083 0.1541548 0.1230810 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= 602 RedAO= T EigKep= 1.35D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.64D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95172450044 -1322.95172450035 0.000000000095 -1322.95172450 2 1.318009111292e+03 -6.769236459287e+03 2.292833266026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.31D+02 7.51D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 3.85D+01 1.12D+00. 129 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 2.79D-01 3.64D-02. 129 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 1.36D-03 2.47D-03. 129 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 4.08D-06 2.54D-04. 109 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 8.44D-09 1.11D-05. 40 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 1.16D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 1.12D-14 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 797 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.104 -26.011 328.927 -7.961 -5.800 268.577 361.792 -27.601 339.648 -7.900 -7.203 281.178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148467.200S Sat Aug 14 21:39:01 2021 1.24608544e+00 -1.10215503e+00 -1.83419374e+00 3.56103672e+02 -2.60109416e+01 3.28926533e+02 -7.96074691e+00 -5.80020004e+00 2.68576973e+02 -4.7171 -0.0022 -0.0011 -0.0005 2.4216 11.2126 23.1741 38.0399 43.2205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1480 37.9779 43.1920 63.9429 88.6973 93.0372 118.8092 125.5171 150.6501 160.5926 217.9572 236.6837 268.3281 272.2019 293.9454 309.1266 311.8417 330.9444 332.5336 357.4979 374.6943 384.2506 399.0942 411.5479 416.9650 420.1639 431.0532 443.7010 485.0056 529.3301 553.2451 561.4335 644.7593 657.3382 664.9025 688.6436 701.3025 734.6187 779.0045 790.1216 823.8065 832.1399 837.6681 861.6497 885.3348 895.0459 914.0305 930.3544 938.2454 945.9268 947.5463 966.2303 973.5726 987.8192 1012.1175 1025.7845 1032.8487 1039.3472 1044.7092 1065.6262 1090.5387 1091.8513 1135.0534 1136.4750 1147.7526 1202.9159 1204.8981 1212.1363 1227.6427 1236.4831 1238.5984 1247.3494 1253.4640 1291.8934 1312.5576 1316.5834 1322.4722 1333.6298 1348.9015 1368.4947 1383.8428 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-0.000002595 -0.000000682 0.000001647 -0.000001543 -0.000001192 0.000001610 -0.000000109 0.000002411 0.000002104 -0.000000930 0.000001112 0.000000489 0.000001141 -0.000000375 -0.000001203 0.000001127 0.000001271 -0.000002220 -0.000001851 0.000000856 0.000002344 0.000001200 0.000002578 -0.000001360 0.000001517 -0.000000823 -0.000003395 -0.000001130 0.000002394 0.000003665 0.000000187 0.000003237 0.000000711 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/water/CONF53/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tebuconazole CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.4885563197 43 43 43 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 -0.0535236686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.812134 0.000000 8.311244 2.958400 0.000000 8.655414 2.873732 1.364302 0.000000 7.648375 4.757176 2.194756 2.257876 0.000000 8.267211 1.449788 2.504625 3.091059 4.464527 0.000000 9.163034 2.416764 3.882059 4.550636 5.942436 1.578932 0.000000 6.730903 2.387745 2.913117 3.495710 4.258465 1.548813 2.647110 0.000000 8.778311 2.434125 1.461714 2.468175 3.616539 1.549168 2.566161 2.549502 0.000000 9.360165 3.792863 4.325706 5.324727 6.301641 2.597293 1.544194 3.367228 2.939316 0.000000 10.612254 2.733176 4.477492 4.909037 6.651138 2.565803 1.544778 3.954299 3.162651 2.484446 0.000000 8.847541 3.034653 5.048090 5.573408 6.927901 2.554388 1.540896 2.954031 3.912156 2.509120 2.494431 0.000000 6.071470 3.839073 3.573725 4.499915 4.607338 2.663924 3.320147 1.540194 3.200041 3.352836 4.809200 3.580424 0.000000 4.561788 4.873213 4.473788 5.214305 4.872563 3.946951 4.729832 2.505518 4.479248 4.829479 6.216900 4.725605 1.510366 0.000000 7.690933 4.157710 1.341387 2.206450 1.329717 3.534714 4.885011 3.465718 2.526796 5.065095 5.669921 5.968578 3.662074 4.239041 0.000000 4.028087 5.610084 5.740693 6.374785 6.174057 4.813075 5.350481 3.343924 5.625260 5.506496 6.855954 4.936681 2.529944 1.399061 5.606620 0.000000 4.027721 5.507432 4.456967 5.109245 4.201773 4.684955 5.731500 3.318356 4.875653 5.823840 7.135851 5.937378 2.531539 1.399646 3.849649 2.403089 0.000000 8.241784 4.054952 2.101256 1.323682 1.359065 4.176237 5.701417 4.200500 3.505702 6.359025 6.194355 6.652124 4.978411 5.371846 2.101003 6.569806 4.918581 0.000000 2.734464 6.750520 6.755214 7.274251 6.816247 6.075763 6.711585 4.552513 6.835129 6.896910 8.198034 6.247367 3.818924 2.435430 6.459149 1.394479 2.788806 7.267448 0.000000 2.734449 6.664015 5.692463 6.183006 5.078201 5.973100 7.021428 4.532926 6.225779 7.154624 8.435157 7.071852 3.819264 2.435058 4.993435 2.788271 1.393780 5.800979 2.427022 0.000000 1.771304 7.194936 6.714093 7.171591 6.328973 6.550382 7.422785 5.020182 7.069762 7.596539 8.885182 7.183599 4.300236 2.790486 6.181937 2.396137 2.396324 6.914100 1.390384 1.390862 0.000000 6.409929 2.557730 2.512277 2.836478 3.425241 2.136662 3.545865 1.095026 2.732486 4.308538 4.668833 3.947668 2.147157 2.636261 2.910208 3.608019 2.996527 3.313438 4.592003 4.123418 4.783491 0.000000 6.630313 2.553750 3.883046 4.237005 5.150117 2.148857 2.873307 1.091250 3.474006 3.810215 4.134129 2.603606 2.158711 2.775489 4.488587 3.155622 3.770165 4.950920 4.316493 4.788037 4.993085 1.741452 0.000000 9.851716 2.651277 2.075362 2.741266 4.208897 2.179381 2.797569 3.490611 1.088676 3.205250 2.822352 4.265848 4.235152 5.553852 3.238376 6.662002 5.957586 3.904614 7.891771 7.300139 8.148583 3.679200 4.290740 0.000000 8.682546 3.385879 2.047275 3.315656 3.892156 2.190551 2.818820 2.873344 1.086563 2.591844 3.603525 4.163902 2.969246 4.300286 2.608672 5.490850 4.700751 4.132409 6.722715 6.087149 6.953629 3.204129 3.869616 1.767567 0.000000 9.958339 4.097804 4.095483 5.162313 6.088556 2.940720 2.198516 3.919442 2.706073 1.092856 2.673769 3.471050 3.911001 5.405992 4.815947 6.261762 6.213645 6.188188 7.629266 7.588701 8.189572 4.697986 4.554671 2.736029 2.207777 0.000000 8.496868 4.200701 4.343273 5.460537 6.078017 2.831689 2.212556 3.094208 3.153470 1.089189 3.466410 2.861930 2.612172 4.015387 4.825501 4.688221 5.027671 6.329732 6.059336 6.327514 6.744178 4.044937 3.595922 3.713980 2.583379 1.767092 0.000000 10.035053 4.567305 5.401757 6.354116 7.394928 3.527918 2.159868 4.260172 3.990913 1.093686 2.743874 2.645305 4.192782 5.596078 6.157301 6.082485 6.695642 7.425635 7.468521 7.980028 8.295679 5.265709 4.513217 4.127024 3.657405 1.759441 1.760753 0.000000 11.283775 3.780906 5.467695 5.980156 7.650621 3.509354 2.162595 4.778788 4.083761 2.628584 1.093991 2.749044 5.443903 6.867409 6.603382 7.397775 7.884811 7.257121 8.763867 9.182072 9.552323 5.600361 4.878216 3.726722 4.331775 2.851573 3.677418 2.433806 0.000000 10.787338 2.468044 4.789288 4.928968 6.882676 2.872126 2.198291 4.184298 3.675390 3.455547 1.090441 2.706583 5.289792 6.581191 6.060617 7.138350 7.483328 6.231588 8.418675 8.715371 9.112861 4.780192 4.172393 3.322617 4.336969 3.730284 4.350319 3.699480 1.766610 0.000000 11.032070 2.984244 4.103739 4.547192 6.286627 2.801595 2.204797 4.325026 2.832100 2.800379 1.092810 3.471115 5.145147 6.588867 5.309798 7.402940 7.348935 5.833994 8.738017 8.691174 9.292771 4.887580 4.726919 2.161627 3.278289 2.545539 3.782778 3.215718 1.762857 1.768472 0.000000 8.851296 2.695108 5.192106 5.454139 6.981951 2.745545 2.190473 3.069721 4.240366 3.476286 2.811346 1.092875 4.035770 5.003639 6.186161 5.137106 6.148895 6.528150 6.343450 7.194739 7.258844 3.882492 2.458738 4.558409 4.721409 4.341548 3.840616 3.687170 3.224824 2.583512 3.796083 0.000000 7.975020 3.612448 5.236970 5.874034 6.916814 2.890659 2.198213 2.733386 4.221038 2.728287 3.464595 1.092288 2.979545 3.958735 5.951900 4.001151 5.270305 6.808134 5.311535 6.331594 6.327860 3.784586 2.296267 4.795210 4.300488 3.786246 2.649578 2.897772 3.702379 3.763302 4.348988 1.772359 0.000000 9.729309 3.924276 5.968271 6.518301 7.928171 3.501508 2.165380 4.025826 4.719212 2.772076 2.641405 1.093792 4.504355 5.656823 6.916647 5.764524 6.916834 7.648511 7.065482 8.041757 8.085700 5.033775 3.675080 4.915814 4.886753 3.712150 3.274182 2.458784 2.443422 2.889697 3.686161 1.767378 1.763789 0.000000 6.520838 4.237082 4.397348 5.364297 5.637908 2.999488 3.106640 2.171767 3.710104 2.895344 4.646670 3.112696 1.090554 2.131646 4.606486 2.654021 3.370733 5.971702 4.030288 4.538509 4.778415 3.050816 2.464877 4.629621 3.367190 3.650311 2.034765 3.521318 5.082941 5.210765 5.123788 3.769966 2.335147 3.871824 0.000000 6.529607 4.174008 3.146991 4.293514 4.122573 2.873249 3.579721 2.177265 2.843566 3.303958 4.958168 4.215313 1.092687 2.137486 3.024283 3.363002 2.678209 4.700020 4.536523 4.049155 4.786925 2.562562 3.066090 3.876411 2.325517 3.570676 2.531242 4.241374 5.598891 5.575631 5.076966 4.775625 3.759099 5.075667 1.760072 0.000000 8.650876 0.970826 2.495764 2.055618 4.039370 1.976670 3.258317 2.625061 2.483570 4.495277 3.562836 3.949494 4.075188 4.947501 3.657547 5.798158 5.341171 3.188030 6.830202 6.442299 7.094161 2.375266 2.940664 2.733655 3.518215 4.670092 4.804404 5.365429 4.642789 3.301376 3.598162 3.591238 4.414000 4.877829 4.682227 4.306606 0.000000 7.527838 4.794356 2.127098 3.233273 2.155435 3.882992 5.029496 3.705176 2.849374 4.889558 5.946763 6.111247 3.452150 4.018178 1.077915 5.416682 3.614441 3.157319 6.278839 4.793640 5.999510 3.365347 4.771259 3.624944 2.492476 4.603169 4.484215 5.951649 6.772039 6.494231 5.605824 6.494909 5.971682 7.004839 4.311334 2.577939 4.457441 0.000000 4.877400 5.542502 6.120335 6.772505 6.869954 4.750992 4.986140 3.433613 5.758907 5.145997 6.473523 4.318957 2.730768 2.152446 6.184173 1.084948 3.389226 7.151874 2.143002 3.873198 3.377320 3.964795 3.025601 6.724745 5.634829 6.029294 4.383963 5.558137 6.893249 6.747258 7.144819 4.557801 3.299115 5.025826 2.451214 3.685537 5.901900 6.007694 0.000000 4.876059 5.355253 3.753432 4.462932 3.265103 4.516617 5.692338 3.388844 4.372078 5.736530 6.992944 6.170965 2.733712 2.152989 2.929895 3.388899 1.084378 4.156787 3.873159 2.141665 3.376813 2.916557 4.092592 5.418102 4.169093 5.940530 5.011443 6.699945 7.798082 7.384501 7.044903 6.415390 5.647316 7.165828 3.704122 2.490289 5.073465 2.653105 4.290000 0.000000 8.581179 4.671319 3.141270 2.102375 2.152801 5.034002 6.564597 5.020491 4.491868 7.338717 6.965707 7.429441 5.889790 6.147323 3.143768 7.259327 5.612879 1.078919 7.834380 6.322033 7.400184 4.059918 5.639271 4.798056 5.185944 7.193087 7.341625 8.388223 8.048813 6.870499 6.616330 7.180368 7.614198 8.432108 6.896472 5.698169 3.726599 4.171539 7.870080 4.908708 0.000000 2.872848 7.465201 7.736910 8.218980 7.864597 6.852735 7.349984 5.359140 7.736773 7.556586 8.819663 6.688846 4.687261 3.416913 7.508299 2.158436 3.871634 8.255108 1.082836 3.406810 2.153457 5.477879 4.957339 8.770270 7.641053 8.369501 6.736584 8.016799 9.313820 8.995013 9.448966 6.740331 5.711186 7.414786 4.727945 5.476652 7.611053 7.339024 2.474697 4.955978 8.786062 0.000000 2.872439 7.326462 6.035853 6.445422 5.023630 6.691215 7.846219 5.329867 6.764965 7.969989 9.207466 8.012188 4.687985 3.416606 5.161855 3.871117 2.157613 5.848428 3.406679 1.082853 2.153790 4.772358 5.672873 7.810388 6.630919 8.304228 7.160268 8.847062 10.002305 9.482579 9.372419 8.114720 7.325106 9.005937 5.483562 4.752339 6.986550 4.973554 4.956034 2.473035 6.267009 4.298832 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193083 0.1541548 0.1230810 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= 602 RedAO= T EigKep= 1.35D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.64D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95172450052 -1322.95172450 1 1.318009110804e+03 -6.769236459756e+03 2.292833266983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1313.700S Sat Aug 14 21:40:30 2021 GINC-DUBNIO PAULAPLA 14-Aug-2021 0 Wavefunction tebuconazole CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9517245 RMSD=2.114e-09 Dipole=-1.5985049,0.2264257,-1.8775664 Quadrupole=-8.7841837,3.4229505,5.3612333,-3.4824362,9.5556214,3.040108 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3719877704 2.4209729744 -0.0933672812 0 -2.6588020927 -0.6452037783 1.8453636681 0 -1.2452576691 -2.6026035203 0.1358002425 0 -1.1561551564 -3.0573788456 1.4189843081 0 0.695268862 -3.6208759298 0.255926282 0 -2.3830175034 -0.3927873676 0.4446092613 0 -3.5848067273 0.4878941695 -0.078006816 0 -0.9913495039 0.2862148001 0.4123997251 0 -2.3492483258 -1.7501196014 -0.3013323689 0 -3.6658080352 0.52325559 -1.6196695026 0 -4.9290501923 -0.0750519982 0.4342824348 0 -3.4454376435 1.9301757129 0.4461704332 0 -0.3862100123 0.6940110698 -0.9439576017 0 1.0498188657 1.1289756292 -0.7712408959 0 -0.1295635481 -2.9355627014 -0.5302959034 0 1.3664865149 2.4677545779 -0.5167505315 0 2.0922090817 0.1957510697 -0.8102896449 0 0.0225681206 -3.6594160282 1.4362001267 0 2.6839354085 2.8743805267 -0.3080539266 0 3.4162368502 0.5795698831 -0.6047237031 0 3.6933857549 1.9193857357 -0.3545653894 0 -0.2950758008 -0.4054292679 0.8981093056 0 -1.0346747648 1.1627275149 1.0609937156 0 -3.2790038886 -2.2922737906 -0.1375078161 0 -2.2124227669 -1.608157285 -1.3698565549 0 -3.9664075797 -0.4427612335 -2.0329324604 0 -2.7294597674 0.8178425503 -2.0916899204 0 -4.4268333098 1.2512440469 -1.9146664471 0 -5.74641547 0.4978781208 -0.0134682725 0 -5.017072736 0.0050056529 1.5182123972 0 -5.0726201038 -1.1222191721 0.1566798328 0 -3.3161646789 1.9495566946 1.5312002574 0 -2.6025404946 2.4532945433 -0.010956022 0 -4.3524360458 2.4925614696 0.2064689604 0 -0.9568787475 1.5161866723 -1.3771682869 0 -0.4294598317 -0.1411435653 -1.647242753 0 -2.0787571506 -1.3667947269 2.1375232673 0 0.0312195804 -2.6762246972 -1.5641208698 0 0.5742742133 3.2082387098 -0.4821940289 0 1.8704493405 -0.847729485 -1.0048301174 0 0.4006921087 -4.1426233619 2.3236680735 0 2.917692334 3.9140223054 -0.1156044237 0 4.2151070821 -0.1505425226 -0.6409451961 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/water/CONF53/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 tebuconazole CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1835.4885563197 43 43 43 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 -0.0535236686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.812134 0.000000 8.311244 2.958400 0.000000 8.655414 2.873732 1.364302 0.000000 7.648375 4.757176 2.194756 2.257876 0.000000 8.267211 1.449788 2.504625 3.091059 4.464527 0.000000 9.163034 2.416764 3.882059 4.550636 5.942436 1.578932 0.000000 6.730903 2.387745 2.913117 3.495710 4.258465 1.548813 2.647110 0.000000 8.778311 2.434125 1.461714 2.468175 3.616539 1.549168 2.566161 2.549502 0.000000 9.360165 3.792863 4.325706 5.324727 6.301641 2.597293 1.544194 3.367228 2.939316 0.000000 10.612254 2.733176 4.477492 4.909037 6.651138 2.565803 1.544778 3.954299 3.162651 2.484446 0.000000 8.847541 3.034653 5.048090 5.573408 6.927901 2.554388 1.540896 2.954031 3.912156 2.509120 2.494431 0.000000 6.071470 3.839073 3.573725 4.499915 4.607338 2.663924 3.320147 1.540194 3.200041 3.352836 4.809200 3.580424 0.000000 4.561788 4.873213 4.473788 5.214305 4.872563 3.946951 4.729832 2.505518 4.479248 4.829479 6.216900 4.725605 1.510366 0.000000 7.690933 4.157710 1.341387 2.206450 1.329717 3.534714 4.885011 3.465718 2.526796 5.065095 5.669921 5.968578 3.662074 4.239041 0.000000 4.028087 5.610084 5.740693 6.374785 6.174057 4.813075 5.350481 3.343924 5.625260 5.506496 6.855954 4.936681 2.529944 1.399061 5.606620 0.000000 4.027721 5.507432 4.456967 5.109245 4.201773 4.684955 5.731500 3.318356 4.875653 5.823840 7.135851 5.937378 2.531539 1.399646 3.849649 2.403089 0.000000 8.241784 4.054952 2.101256 1.323682 1.359065 4.176237 5.701417 4.200500 3.505702 6.359025 6.194355 6.652124 4.978411 5.371846 2.101003 6.569806 4.918581 0.000000 2.734464 6.750520 6.755214 7.274251 6.816247 6.075763 6.711585 4.552513 6.835129 6.896910 8.198034 6.247367 3.818924 2.435430 6.459149 1.394479 2.788806 7.267448 0.000000 2.734449 6.664015 5.692463 6.183006 5.078201 5.973100 7.021428 4.532926 6.225779 7.154624 8.435157 7.071852 3.819264 2.435058 4.993435 2.788271 1.393780 5.800979 2.427022 0.000000 1.771304 7.194936 6.714093 7.171591 6.328973 6.550382 7.422785 5.020182 7.069762 7.596539 8.885182 7.183599 4.300236 2.790486 6.181937 2.396137 2.396324 6.914100 1.390384 1.390862 0.000000 6.409929 2.557730 2.512277 2.836478 3.425241 2.136662 3.545865 1.095026 2.732486 4.308538 4.668833 3.947668 2.147157 2.636261 2.910208 3.608019 2.996527 3.313438 4.592003 4.123418 4.783491 0.000000 6.630313 2.553750 3.883046 4.237005 5.150117 2.148857 2.873307 1.091250 3.474006 3.810215 4.134129 2.603606 2.158711 2.775489 4.488587 3.155622 3.770165 4.950920 4.316493 4.788037 4.993085 1.741452 0.000000 9.851716 2.651277 2.075362 2.741266 4.208897 2.179381 2.797569 3.490611 1.088676 3.205250 2.822352 4.265848 4.235152 5.553852 3.238376 6.662002 5.957586 3.904614 7.891771 7.300139 8.148583 3.679200 4.290740 0.000000 8.682546 3.385879 2.047275 3.315656 3.892156 2.190551 2.818820 2.873344 1.086563 2.591844 3.603525 4.163902 2.969246 4.300286 2.608672 5.490850 4.700751 4.132409 6.722715 6.087149 6.953629 3.204129 3.869616 1.767567 0.000000 9.958339 4.097804 4.095483 5.162313 6.088556 2.940720 2.198516 3.919442 2.706073 1.092856 2.673769 3.471050 3.911001 5.405992 4.815947 6.261762 6.213645 6.188188 7.629266 7.588701 8.189572 4.697986 4.554671 2.736029 2.207777 0.000000 8.496868 4.200701 4.343273 5.460537 6.078017 2.831689 2.212556 3.094208 3.153470 1.089189 3.466410 2.861930 2.612172 4.015387 4.825501 4.688221 5.027671 6.329732 6.059336 6.327514 6.744178 4.044937 3.595922 3.713980 2.583379 1.767092 0.000000 10.035053 4.567305 5.401757 6.354116 7.394928 3.527918 2.159868 4.260172 3.990913 1.093686 2.743874 2.645305 4.192782 5.596078 6.157301 6.082485 6.695642 7.425635 7.468521 7.980028 8.295679 5.265709 4.513217 4.127024 3.657405 1.759441 1.760753 0.000000 11.283775 3.780906 5.467695 5.980156 7.650621 3.509354 2.162595 4.778788 4.083761 2.628584 1.093991 2.749044 5.443903 6.867409 6.603382 7.397775 7.884811 7.257121 8.763867 9.182072 9.552323 5.600361 4.878216 3.726722 4.331775 2.851573 3.677418 2.433806 0.000000 10.787338 2.468044 4.789288 4.928968 6.882676 2.872126 2.198291 4.184298 3.675390 3.455547 1.090441 2.706583 5.289792 6.581191 6.060617 7.138350 7.483328 6.231588 8.418675 8.715371 9.112861 4.780192 4.172393 3.322617 4.336969 3.730284 4.350319 3.699480 1.766610 0.000000 11.032070 2.984244 4.103739 4.547192 6.286627 2.801595 2.204797 4.325026 2.832100 2.800379 1.092810 3.471115 5.145147 6.588867 5.309798 7.402940 7.348935 5.833994 8.738017 8.691174 9.292771 4.887580 4.726919 2.161627 3.278289 2.545539 3.782778 3.215718 1.762857 1.768472 0.000000 8.851296 2.695108 5.192106 5.454139 6.981951 2.745545 2.190473 3.069721 4.240366 3.476286 2.811346 1.092875 4.035770 5.003639 6.186161 5.137106 6.148895 6.528150 6.343450 7.194739 7.258844 3.882492 2.458738 4.558409 4.721409 4.341548 3.840616 3.687170 3.224824 2.583512 3.796083 0.000000 7.975020 3.612448 5.236970 5.874034 6.916814 2.890659 2.198213 2.733386 4.221038 2.728287 3.464595 1.092288 2.979545 3.958735 5.951900 4.001151 5.270305 6.808134 5.311535 6.331594 6.327860 3.784586 2.296267 4.795210 4.300488 3.786246 2.649578 2.897772 3.702379 3.763302 4.348988 1.772359 0.000000 9.729309 3.924276 5.968271 6.518301 7.928171 3.501508 2.165380 4.025826 4.719212 2.772076 2.641405 1.093792 4.504355 5.656823 6.916647 5.764524 6.916834 7.648511 7.065482 8.041757 8.085700 5.033775 3.675080 4.915814 4.886753 3.712150 3.274182 2.458784 2.443422 2.889697 3.686161 1.767378 1.763789 0.000000 6.520838 4.237082 4.397348 5.364297 5.637908 2.999488 3.106640 2.171767 3.710104 2.895344 4.646670 3.112696 1.090554 2.131646 4.606486 2.654021 3.370733 5.971702 4.030288 4.538509 4.778415 3.050816 2.464877 4.629621 3.367190 3.650311 2.034765 3.521318 5.082941 5.210765 5.123788 3.769966 2.335147 3.871824 0.000000 6.529607 4.174008 3.146991 4.293514 4.122573 2.873249 3.579721 2.177265 2.843566 3.303958 4.958168 4.215313 1.092687 2.137486 3.024283 3.363002 2.678209 4.700020 4.536523 4.049155 4.786925 2.562562 3.066090 3.876411 2.325517 3.570676 2.531242 4.241374 5.598891 5.575631 5.076966 4.775625 3.759099 5.075667 1.760072 0.000000 8.650876 0.970826 2.495764 2.055618 4.039370 1.976670 3.258317 2.625061 2.483570 4.495277 3.562836 3.949494 4.075188 4.947501 3.657547 5.798158 5.341171 3.188030 6.830202 6.442299 7.094161 2.375266 2.940664 2.733655 3.518215 4.670092 4.804404 5.365429 4.642789 3.301376 3.598162 3.591238 4.414000 4.877829 4.682227 4.306606 0.000000 7.527838 4.794356 2.127098 3.233273 2.155435 3.882992 5.029496 3.705176 2.849374 4.889558 5.946763 6.111247 3.452150 4.018178 1.077915 5.416682 3.614441 3.157319 6.278839 4.793640 5.999510 3.365347 4.771259 3.624944 2.492476 4.603169 4.484215 5.951649 6.772039 6.494231 5.605824 6.494909 5.971682 7.004839 4.311334 2.577939 4.457441 0.000000 4.877400 5.542502 6.120335 6.772505 6.869954 4.750992 4.986140 3.433613 5.758907 5.145997 6.473523 4.318957 2.730768 2.152446 6.184173 1.084948 3.389226 7.151874 2.143002 3.873198 3.377320 3.964795 3.025601 6.724745 5.634829 6.029294 4.383963 5.558137 6.893249 6.747258 7.144819 4.557801 3.299115 5.025826 2.451214 3.685537 5.901900 6.007694 0.000000 4.876059 5.355253 3.753432 4.462932 3.265103 4.516617 5.692338 3.388844 4.372078 5.736530 6.992944 6.170965 2.733712 2.152989 2.929895 3.388899 1.084378 4.156787 3.873159 2.141665 3.376813 2.916557 4.092592 5.418102 4.169093 5.940530 5.011443 6.699945 7.798082 7.384501 7.044903 6.415390 5.647316 7.165828 3.704122 2.490289 5.073465 2.653105 4.290000 0.000000 8.581179 4.671319 3.141270 2.102375 2.152801 5.034002 6.564597 5.020491 4.491868 7.338717 6.965707 7.429441 5.889790 6.147323 3.143768 7.259327 5.612879 1.078919 7.834380 6.322033 7.400184 4.059918 5.639271 4.798056 5.185944 7.193087 7.341625 8.388223 8.048813 6.870499 6.616330 7.180368 7.614198 8.432108 6.896472 5.698169 3.726599 4.171539 7.870080 4.908708 0.000000 2.872848 7.465201 7.736910 8.218980 7.864597 6.852735 7.349984 5.359140 7.736773 7.556586 8.819663 6.688846 4.687261 3.416913 7.508299 2.158436 3.871634 8.255108 1.082836 3.406810 2.153457 5.477879 4.957339 8.770270 7.641053 8.369501 6.736584 8.016799 9.313820 8.995013 9.448966 6.740331 5.711186 7.414786 4.727945 5.476652 7.611053 7.339024 2.474697 4.955978 8.786062 0.000000 2.872439 7.326462 6.035853 6.445422 5.023630 6.691215 7.846219 5.329867 6.764965 7.969989 9.207466 8.012188 4.687985 3.416606 5.161855 3.871117 2.157613 5.848428 3.406679 1.082853 2.153790 4.772358 5.672873 7.810388 6.630919 8.304228 7.160268 8.847062 10.002305 9.482579 9.372419 8.114720 7.325106 9.005937 5.483562 4.752339 6.986550 4.973554 4.956034 2.473035 6.267009 4.298832 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193083 0.1541548 0.1230810 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= 602 RedAO= T EigKep= 1.35D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.64D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95172450052 -1322.95172450 1 1.318009110804e+03 -6.769236459757e+03 2.292833266983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0911 243.53 0.0082 0.000 81 84 -0.35176 82 83 0.60146 -1322.76463025 2 Singlet-A 5.5910 221.76 0.2125 0.000 81 83 0.25346 82 84 0.64120 3 Singlet-A 5.7069 217.25 0.0087 0.000 82 85 0.65238 82 86 0.18734 82 87 0.12620 4 Singlet-A 5.8406 212.28 0.0007 0.000 82 85 -0.24119 82 86 0.49872 82 87 0.36040 82 88 0.18983 5 Singlet-A 6.0772 204.01 0.0039 0.000 82 86 -0.34767 82 87 0.57359 82 88 -0.18493 6 Singlet-A 6.1867 200.40 0.0306 0.000 80 83 0.64876 81 83 -0.10146 81 84 -0.18134 82 83 -0.13700 7 Singlet-A 6.2614 198.01 0.0616 0.000 80 84 0.61880 80 85 0.14987 81 83 0.19212 81 84 -0.13321 8 Singlet-A 6.2928 197.03 0.0338 0.000 77 85 0.11759 78 85 -0.27516 79 85 0.18815 80 84 -0.11972 80 85 0.49028 81 84 0.20990 81 85 -0.17685 82 83 0.12065 9 Singlet-A 6.3288 195.91 0.0567 0.000 80 83 0.16140 81 84 0.27663 81 85 0.53988 81 86 0.20397 82 83 0.13377 10 Singlet-A 6.3755 194.47 0.2149 0.000 77 85 -0.10246 78 85 0.18486 79 83 -0.16298 80 83 0.16650 80 84 0.21574 80 85 -0.16403 81 83 -0.14059 81 84 0.34639 81 85 -0.31731 82 83 0.21504 PT62475.800S Sat Aug 14 22:45:51 2021 GINC-DUBNIO PAULAPLA 14-Aug-2021 0 Electronic spectrum tebuconazole CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9517245 RMSD=4.601e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3719877704 2.4209729744 -0.0933672812 0 -2.6588020927 -0.6452037783 1.8453636681 0 -1.2452576691 -2.6026035203 0.1358002425 0 -1.1561551564 -3.0573788456 1.4189843081 0 0.695268862 -3.6208759298 0.255926282 0 -2.3830175034 -0.3927873676 0.4446092613 0 -3.5848067273 0.4878941695 -0.078006816 0 -0.9913495039 0.2862148001 0.4123997251 0 -2.3492483258 -1.7501196014 -0.3013323689 0 -3.6658080352 0.52325559 -1.6196695026 0 -4.9290501923 -0.0750519982 0.4342824348 0 -3.4454376435 1.9301757129 0.4461704332 0 -0.3862100123 0.6940110698 -0.9439576017 0 1.0498188657 1.1289756292 -0.7712408959 0 -0.1295635481 -2.9355627014 -0.5302959034 0 1.3664865149 2.4677545779 -0.5167505315 0 2.0922090817 0.1957510697 -0.8102896449 0 0.0225681206 -3.6594160282 1.4362001267 0 2.6839354085 2.8743805267 -0.3080539266 0 3.4162368502 0.5795698831 -0.6047237031 0 3.6933857549 1.9193857357 -0.3545653894 0 -0.2950758008 -0.4054292679 0.8981093056 0 -1.0346747648 1.1627275149 1.0609937156 0 -3.2790038886 -2.2922737906 -0.1375078161 0 -2.2124227669 -1.608157285 -1.3698565549 0 -3.9664075797 -0.4427612335 -2.0329324604 0 -2.7294597674 0.8178425503 -2.0916899204 0 -4.4268333098 1.2512440469 -1.9146664471 0 -5.74641547 0.4978781208 -0.0134682725 0 -5.017072736 0.0050056529 1.5182123972 0 -5.0726201038 -1.1222191721 0.1566798328 0 -3.3161646789 1.9495566946 1.5312002574 0 -2.6025404946 2.4532945433 -0.010956022 0 -4.3524360458 2.4925614696 0.2064689604 0 -0.9568787475 1.5161866723 -1.3771682869 0 -0.4294598317 -0.1411435653 -1.647242753 0 -2.0787571506 -1.3667947269 2.1375232673 0 0.0312195804 -2.6762246972 -1.5641208698 0 0.5742742133 3.2082387098 -0.4821940289 0 1.8704493405 -0.847729485 -1.0048301174 0 0.4006921087 -4.1426233619 2.3236680735 0 2.917692334 3.9140223054 -0.1156044237 0 4.2151070821 -0.1505425226 -0.6409451961 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/water/CONF53/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tebuconazole CONF53 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1151 A 1025 A 1025 1477 1151 82 82 1835.4885563197 43 43 43 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 -0.0535236686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.812134 0.000000 8.311244 2.958400 0.000000 8.655414 2.873732 1.364302 0.000000 7.648375 4.757176 2.194756 2.257876 0.000000 8.267211 1.449788 2.504625 3.091059 4.464527 0.000000 9.163034 2.416764 3.882059 4.550636 5.942436 1.578932 0.000000 6.730903 2.387745 2.913117 3.495710 4.258465 1.548813 2.647110 0.000000 8.778311 2.434125 1.461714 2.468175 3.616539 1.549168 2.566161 2.549502 0.000000 9.360165 3.792863 4.325706 5.324727 6.301641 2.597293 1.544194 3.367228 2.939316 0.000000 10.612254 2.733176 4.477492 4.909037 6.651138 2.565803 1.544778 3.954299 3.162651 2.484446 0.000000 8.847541 3.034653 5.048090 5.573408 6.927901 2.554388 1.540896 2.954031 3.912156 2.509120 2.494431 0.000000 6.071470 3.839073 3.573725 4.499915 4.607338 2.663924 3.320147 1.540194 3.200041 3.352836 4.809200 3.580424 0.000000 4.561788 4.873213 4.473788 5.214305 4.872563 3.946951 4.729832 2.505518 4.479248 4.829479 6.216900 4.725605 1.510366 0.000000 7.690933 4.157710 1.341387 2.206450 1.329717 3.534714 4.885011 3.465718 2.526796 5.065095 5.669921 5.968578 3.662074 4.239041 0.000000 4.028087 5.610084 5.740693 6.374785 6.174057 4.813075 5.350481 3.343924 5.625260 5.506496 6.855954 4.936681 2.529944 1.399061 5.606620 0.000000 4.027721 5.507432 4.456967 5.109245 4.201773 4.684955 5.731500 3.318356 4.875653 5.823840 7.135851 5.937378 2.531539 1.399646 3.849649 2.403089 0.000000 8.241784 4.054952 2.101256 1.323682 1.359065 4.176237 5.701417 4.200500 3.505702 6.359025 6.194355 6.652124 4.978411 5.371846 2.101003 6.569806 4.918581 0.000000 2.734464 6.750520 6.755214 7.274251 6.816247 6.075763 6.711585 4.552513 6.835129 6.896910 8.198034 6.247367 3.818924 2.435430 6.459149 1.394479 2.788806 7.267448 0.000000 2.734449 6.664015 5.692463 6.183006 5.078201 5.973100 7.021428 4.532926 6.225779 7.154624 8.435157 7.071852 3.819264 2.435058 4.993435 2.788271 1.393780 5.800979 2.427022 0.000000 1.771304 7.194936 6.714093 7.171591 6.328973 6.550382 7.422785 5.020182 7.069762 7.596539 8.885182 7.183599 4.300236 2.790486 6.181937 2.396137 2.396324 6.914100 1.390384 1.390862 0.000000 6.409929 2.557730 2.512277 2.836478 3.425241 2.136662 3.545865 1.095026 2.732486 4.308538 4.668833 3.947668 2.147157 2.636261 2.910208 3.608019 2.996527 3.313438 4.592003 4.123418 4.783491 0.000000 6.630313 2.553750 3.883046 4.237005 5.150117 2.148857 2.873307 1.091250 3.474006 3.810215 4.134129 2.603606 2.158711 2.775489 4.488587 3.155622 3.770165 4.950920 4.316493 4.788037 4.993085 1.741452 0.000000 9.851716 2.651277 2.075362 2.741266 4.208897 2.179381 2.797569 3.490611 1.088676 3.205250 2.822352 4.265848 4.235152 5.553852 3.238376 6.662002 5.957586 3.904614 7.891771 7.300139 8.148583 3.679200 4.290740 0.000000 8.682546 3.385879 2.047275 3.315656 3.892156 2.190551 2.818820 2.873344 1.086563 2.591844 3.603525 4.163902 2.969246 4.300286 2.608672 5.490850 4.700751 4.132409 6.722715 6.087149 6.953629 3.204129 3.869616 1.767567 0.000000 9.958339 4.097804 4.095483 5.162313 6.088556 2.940720 2.198516 3.919442 2.706073 1.092856 2.673769 3.471050 3.911001 5.405992 4.815947 6.261762 6.213645 6.188188 7.629266 7.588701 8.189572 4.697986 4.554671 2.736029 2.207777 0.000000 8.496868 4.200701 4.343273 5.460537 6.078017 2.831689 2.212556 3.094208 3.153470 1.089189 3.466410 2.861930 2.612172 4.015387 4.825501 4.688221 5.027671 6.329732 6.059336 6.327514 6.744178 4.044937 3.595922 3.713980 2.583379 1.767092 0.000000 10.035053 4.567305 5.401757 6.354116 7.394928 3.527918 2.159868 4.260172 3.990913 1.093686 2.743874 2.645305 4.192782 5.596078 6.157301 6.082485 6.695642 7.425635 7.468521 7.980028 8.295679 5.265709 4.513217 4.127024 3.657405 1.759441 1.760753 0.000000 11.283775 3.780906 5.467695 5.980156 7.650621 3.509354 2.162595 4.778788 4.083761 2.628584 1.093991 2.749044 5.443903 6.867409 6.603382 7.397775 7.884811 7.257121 8.763867 9.182072 9.552323 5.600361 4.878216 3.726722 4.331775 2.851573 3.677418 2.433806 0.000000 10.787338 2.468044 4.789288 4.928968 6.882676 2.872126 2.198291 4.184298 3.675390 3.455547 1.090441 2.706583 5.289792 6.581191 6.060617 7.138350 7.483328 6.231588 8.418675 8.715371 9.112861 4.780192 4.172393 3.322617 4.336969 3.730284 4.350319 3.699480 1.766610 0.000000 11.032070 2.984244 4.103739 4.547192 6.286627 2.801595 2.204797 4.325026 2.832100 2.800379 1.092810 3.471115 5.145147 6.588867 5.309798 7.402940 7.348935 5.833994 8.738017 8.691174 9.292771 4.887580 4.726919 2.161627 3.278289 2.545539 3.782778 3.215718 1.762857 1.768472 0.000000 8.851296 2.695108 5.192106 5.454139 6.981951 2.745545 2.190473 3.069721 4.240366 3.476286 2.811346 1.092875 4.035770 5.003639 6.186161 5.137106 6.148895 6.528150 6.343450 7.194739 7.258844 3.882492 2.458738 4.558409 4.721409 4.341548 3.840616 3.687170 3.224824 2.583512 3.796083 0.000000 7.975020 3.612448 5.236970 5.874034 6.916814 2.890659 2.198213 2.733386 4.221038 2.728287 3.464595 1.092288 2.979545 3.958735 5.951900 4.001151 5.270305 6.808134 5.311535 6.331594 6.327860 3.784586 2.296267 4.795210 4.300488 3.786246 2.649578 2.897772 3.702379 3.763302 4.348988 1.772359 0.000000 9.729309 3.924276 5.968271 6.518301 7.928171 3.501508 2.165380 4.025826 4.719212 2.772076 2.641405 1.093792 4.504355 5.656823 6.916647 5.764524 6.916834 7.648511 7.065482 8.041757 8.085700 5.033775 3.675080 4.915814 4.886753 3.712150 3.274182 2.458784 2.443422 2.889697 3.686161 1.767378 1.763789 0.000000 6.520838 4.237082 4.397348 5.364297 5.637908 2.999488 3.106640 2.171767 3.710104 2.895344 4.646670 3.112696 1.090554 2.131646 4.606486 2.654021 3.370733 5.971702 4.030288 4.538509 4.778415 3.050816 2.464877 4.629621 3.367190 3.650311 2.034765 3.521318 5.082941 5.210765 5.123788 3.769966 2.335147 3.871824 0.000000 6.529607 4.174008 3.146991 4.293514 4.122573 2.873249 3.579721 2.177265 2.843566 3.303958 4.958168 4.215313 1.092687 2.137486 3.024283 3.363002 2.678209 4.700020 4.536523 4.049155 4.786925 2.562562 3.066090 3.876411 2.325517 3.570676 2.531242 4.241374 5.598891 5.575631 5.076966 4.775625 3.759099 5.075667 1.760072 0.000000 8.650876 0.970826 2.495764 2.055618 4.039370 1.976670 3.258317 2.625061 2.483570 4.495277 3.562836 3.949494 4.075188 4.947501 3.657547 5.798158 5.341171 3.188030 6.830202 6.442299 7.094161 2.375266 2.940664 2.733655 3.518215 4.670092 4.804404 5.365429 4.642789 3.301376 3.598162 3.591238 4.414000 4.877829 4.682227 4.306606 0.000000 7.527838 4.794356 2.127098 3.233273 2.155435 3.882992 5.029496 3.705176 2.849374 4.889558 5.946763 6.111247 3.452150 4.018178 1.077915 5.416682 3.614441 3.157319 6.278839 4.793640 5.999510 3.365347 4.771259 3.624944 2.492476 4.603169 4.484215 5.951649 6.772039 6.494231 5.605824 6.494909 5.971682 7.004839 4.311334 2.577939 4.457441 0.000000 4.877400 5.542502 6.120335 6.772505 6.869954 4.750992 4.986140 3.433613 5.758907 5.145997 6.473523 4.318957 2.730768 2.152446 6.184173 1.084948 3.389226 7.151874 2.143002 3.873198 3.377320 3.964795 3.025601 6.724745 5.634829 6.029294 4.383963 5.558137 6.893249 6.747258 7.144819 4.557801 3.299115 5.025826 2.451214 3.685537 5.901900 6.007694 0.000000 4.876059 5.355253 3.753432 4.462932 3.265103 4.516617 5.692338 3.388844 4.372078 5.736530 6.992944 6.170965 2.733712 2.152989 2.929895 3.388899 1.084378 4.156787 3.873159 2.141665 3.376813 2.916557 4.092592 5.418102 4.169093 5.940530 5.011443 6.699945 7.798082 7.384501 7.044903 6.415390 5.647316 7.165828 3.704122 2.490289 5.073465 2.653105 4.290000 0.000000 8.581179 4.671319 3.141270 2.102375 2.152801 5.034002 6.564597 5.020491 4.491868 7.338717 6.965707 7.429441 5.889790 6.147323 3.143768 7.259327 5.612879 1.078919 7.834380 6.322033 7.400184 4.059918 5.639271 4.798056 5.185944 7.193087 7.341625 8.388223 8.048813 6.870499 6.616330 7.180368 7.614198 8.432108 6.896472 5.698169 3.726599 4.171539 7.870080 4.908708 0.000000 2.872848 7.465201 7.736910 8.218980 7.864597 6.852735 7.349984 5.359140 7.736773 7.556586 8.819663 6.688846 4.687261 3.416913 7.508299 2.158436 3.871634 8.255108 1.082836 3.406810 2.153457 5.477879 4.957339 8.770270 7.641053 8.369501 6.736584 8.016799 9.313820 8.995013 9.448966 6.740331 5.711186 7.414786 4.727945 5.476652 7.611053 7.339024 2.474697 4.955978 8.786062 0.000000 2.872439 7.326462 6.035853 6.445422 5.023630 6.691215 7.846219 5.329867 6.764965 7.969989 9.207466 8.012188 4.687985 3.416606 5.161855 3.871117 2.157613 5.848428 3.406679 1.082853 2.153790 4.772358 5.672873 7.810388 6.630919 8.304228 7.160268 8.847062 10.002305 9.482579 9.372419 8.114720 7.325106 9.005937 5.483562 4.752339 6.986550 4.973554 4.956034 2.473035 6.267009 4.298832 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193083 0.1541548 0.1230810 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= 1025 RedAO= T EigKep= 1.21D-06 NBF= 1025 NBsUse= 1021 1.00D-06 EigRej= 9.04D-07 NBFU= 1021 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= 1132 1132 1132 1132 1132 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95772345448 -1323.01148697635 -0.053763521872 -1323.01145269441 0.000034281943 -1323.01175416721 -0.000301472802 -1323.01178311273 -0.000028945523 -1323.01178650349 -0.000003390754 -1323.01178681229 -0.000000308800 -1323.01178683921 -0.000000026927 -1323.01178684278 -0.000000003569 -1323.01178684288 -0.000000000101 -1323.01178684313 -0.000000000245 -1323.01178684298 0.000000000143 -1323.01178684 12 1.317752062102e+03 -6.769341082639e+03 2.293134876225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. PT54038.800S Sat Aug 14 23:42:17 2021 GINC-DUBNIO PAULAPLA 14-Aug-2021 0 Single Point tebuconazole CONF53water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0117868 RMSD=3.344e-09 Dipole=-1.6168148,0.2157301,-1.8439108 Quadrupole=-8.8477434,3.3491729,5.4985705,-3.5047041,9.2662938,2.9965685 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3719877704 2.4209729744 -0.0933672812 0 -2.6588020927 -0.6452037783 1.8453636681 0 -1.2452576691 -2.6026035203 0.1358002425 0 -1.1561551564 -3.0573788456 1.4189843081 0 0.695268862 -3.6208759298 0.255926282 0 -2.3830175034 -0.3927873676 0.4446092613 0 -3.5848067273 0.4878941695 -0.078006816 0 -0.9913495039 0.2862148001 0.4123997251 0 -2.3492483258 -1.7501196014 -0.3013323689 0 -3.6658080352 0.52325559 -1.6196695026 0 -4.9290501923 -0.0750519982 0.4342824348 0 -3.4454376435 1.9301757129 0.4461704332 0 -0.3862100123 0.6940110698 -0.9439576017 0 1.0498188657 1.1289756292 -0.7712408959 0 -0.1295635481 -2.9355627014 -0.5302959034 0 1.3664865149 2.4677545779 -0.5167505315 0 2.0922090817 0.1957510697 -0.8102896449 0 0.0225681206 -3.6594160282 1.4362001267 0 2.6839354085 2.8743805267 -0.3080539266 0 3.4162368502 0.5795698831 -0.6047237031 0 3.6933857549 1.9193857357 -0.3545653894 0 -0.2950758008 -0.4054292679 0.8981093056 0 -1.0346747648 1.1627275149 1.0609937156 0 -3.2790038886 -2.2922737906 -0.1375078161 0 -2.2124227669 -1.608157285 -1.3698565549 0 -3.9664075797 -0.4427612335 -2.0329324604 0 -2.7294597674 0.8178425503 -2.0916899204 0 -4.4268333098 1.2512440469 -1.9146664471 0 -5.74641547 0.4978781208 -0.0134682725 0 -5.017072736 0.0050056529 1.5182123972 0 -5.0726201038 -1.1222191721 0.1566798328 0 -3.3161646789 1.9495566946 1.5312002574 0 -2.6025404946 2.4532945433 -0.010956022 0 -4.3524360458 2.4925614696 0.2064689604 0 -0.9568787475 1.5161866723 -1.3771682869 0 -0.4294598317 -0.1411435653 -1.647242753 0 -2.0787571506 -1.3667947269 2.1375232673 0 0.0312195804 -2.6762246972 -1.5641208698 0 0.5742742133 3.2082387098 -0.4821940289 0 1.8704493405 -0.847729485 -1.0048301174 0 0.4006921087 -4.1426233619 2.3236680735 0 2.917692334 3.9140223054 -0.1156044237 0 4.2151070821 -0.1505425226 -0.6409451961