Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF156 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,-1.8286,-1.0537;-2.445,-2.7834,-1.1401;-1.7306,-1.4677,-1.5675;.1629,.9823,.6482;2.4818,-1.7908,-.8703;-.1614,-1.4055,3.7275;2.6577,2.2488,2.9065;3.5811,2.1155,3.1307;-.6914,1.1427,.0701;-1.4498,.6564,.5272;2.5373,3.1967,2.8162;-.5364,.6547,-.8386;2.1172,-.9114,-.9866;2.102,-.4951,-.1107;1.3099,.4828,1.4062;1.8218,1.1423,1.9304;-.1175,-1.2874,2.7766;-1.0247,-1.1604,2.4661;-2.4255,-.4423,1.1499;-2.541,-1.07,.3833;-3.3029,-.1452,1.4076;-.1668,.9714,-4.3221;-.8998,.9659,-4.9411;.6325,1.0439,-4.848;-.2636,-.2706,-1.9519;-.2238,.1611,-2.8379;.6401,-.6165,-1.7371;.9139,-.1714,2.0342; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228766/Gau-9948.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228766/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF156 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 16 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 26 27 0.9591 0.9717 1.6264 1.0439 1.4628 0.959 0.9592 0.9595 0.9598 1.6959 1.0103 1.043 1.5959 1.4731 0.9699 1.6829 0.9858 0.9895 0.9672 1.6913 0.9975 0.9615 0.9595 0.9595 1.692 0.9864 0.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 13 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 28 3 20 20 11 16 16 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 24 26 26 26 27 27 25 17 107.4878 123.0306 109.0437 106.26 121.2126 121.8936 106.8457 106.7905 106.2898 106.8605 123.2559 108.284 117.0164 103.9361 108.2161 106.9438 122.9761 110.1503 101.7814 116.7263 107.1473 106.4539 122.5111 123.0278 114.2895 102.9595 108.0991 163.3434 163.5105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 9 7 1 22 9 9 9 7 1 22 4 10 12 16 20 26 4 10 12 16 20 26 15 19 25 15 19 25 15 19 25 15 19 25 18 3 14 6 5 11 18 3 14 6 5 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6495 172.8648 176.9813 170.7235 177.8601 171.373 169.2497 170.8266 179.3277 168.3425 178.1445 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 2 2 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 4 16 6 6 18 23 23 24 24 12 26 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 22 22 22 22 25 25 19 19 19 19 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 27 27 28 28 18 28 28 25 25 25 25 27 27 10 21 10 21 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 27 25 25 17 17 28 15 15 12 27 12 27 13 13 139.4919 -100.1884 14.4874 134.8071 -154.4203 89.8416 -13.4065 -129.1446 -114.9485 4.7696 134.5217 -105.7601 -113.9554 129.7195 -3.9429 -120.268 -119.8593 -2.3915 129.2737 -113.2586 -134.7178 134.3229 8.7343 21.4985 146.5545 135.8795 -150.3652 -22.9109 -100.5282 146.053 113.6763 0.2575 0.6876 121.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 588.2986601410 28 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=141 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= 312 RedAO= T EigKep= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 45 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00025 0.00053 0.00122 0.00199 0.00238 0.00249 0.00299 0.00356 0.00491 0.00691 0.00886 0.01062 0.01132 0.01212 0.01250 0.01333 0.01879 0.02215 0.02405 0.02847 0.03034 0.03316 0.03594 0.03901 0.04040 0.05185 0.05933 0.06187 0.06483 0.06789 0.07167 0.07541 0.07946 0.08307 0.08470 0.08803 0.09696 0.10243 0.10998 0.12553 0.12932 0.13584 0.14450 0.14764 0.15449 0.15589 0.16030 0.16134 0.16798 0.17033 0.17295 0.18405 0.21266 0.22255 0.26754 0.38799 0.39358 0.45512 0.47878 0.48898 0.49681 0.50136 0.50253 0.52088 0.53211 0.54153 0.55285 0.55509 0.55555 0.55585 0.55617 0.55709 0.55901 0.57036 1.05023 1.25555 2.61363 -2.41251825e-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 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 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 1.81687 1.84346 3.15900 1.96268 2.82551 1.81645 1.81672 1.81993 1.81985 3.26833 1.90138 1.95846 3.08722 2.84196 1.84034 3.25493 1.85930 1.86359 1.83692 3.26977 1.87796 1.82210 1.81992 1.81979 3.26448 1.85975 1.86567 1.89375 2.29692 2.00473 1.86094 2.20318 2.21759 1.87869 1.88186 1.87542 1.89109 2.33956 2.01769 2.05065 1.80272 1.89461 1.88959 2.34471 2.04854 1.76454 2.08416 1.87887 1.86133 2.20424 2.21702 2.05079 1.79355 1.89695 2.75069 2.75375 3.02660 2.95906 3.01537 3.16399 2.88721 3.15524 3.01035 2.96881 3.00706 3.14687 2.92516 3.10678 2.75846 -1.38523 0.16561 2.30510 -2.45744 1.78203 0.73961 -1.30411 -2.07305 0.01923 2.24155 -1.94936 -1.94432 2.28729 0.00834 -2.04323 -2.13804 -0.05101 2.17654 -2.01963 -2.90119 2.80587 -0.01589 0.21746 2.40652 -3.11712 3.00718 -0.10192 -2.34359 1.90284 0.82595 -1.21081 0.19034 2.37550 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00002 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00007 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00000 -0.00002 -0.00008 -0.00006 -0.00003 0.00005 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00018 0.00005 -0.00003 0.00002 0.00000 0.00006 -0.00000 -0.00008 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00003 -0.00009 0.00002 -0.00003 0.00002 0.00005 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00008 -0.00005 -0.00050 -0.00051 -0.00002 -0.00002 0.00029 0.00027 0.00083 0.00080 0.00008 0.00008 0.00005 0.00005 -0.00006 -0.00005 -0.00003 -0.00001 -0.00008 -0.00000 -0.00010 -0.00002 -0.00074 0.00051 -0.00044 -0.00040 -0.00041 0.00067 -0.00036 0.00053 -0.00002 -0.00009 -0.00028 -0.00035 0.00025 0.00032 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00000 0.00002 0.00002 -0.00006 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00006 -0.00007 -0.00005 -0.00006 -0.00000 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00000 -0.00004 0.00010 0.00009 -0.00001 -0.00005 -0.00007 0.00017 0.00017 -0.00007 -0.00007 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00010 -0.00008 0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 -0.00009 0.00001 -0.00001 -0.00002 -0.00011 -0.00005 -0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00016 0.00006 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00005 -0.00008 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00000 0.00003 -0.00007 0.00003 -0.00004 0.00004 0.00003 0.00008 0.00002 0.00004 0.00001 0.00003 0.00001 -0.00005 0.00011 -0.00002 -0.00056 -0.00056 -0.00002 -0.00002 0.00025 0.00024 0.00084 0.00083 0.00002 0.00001 0.00001 -0.00000 -0.00007 -0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00005 0.00002 -0.00077 0.00051 -0.00048 -0.00029 -0.00032 0.00066 -0.00042 0.00046 0.00014 0.00007 -0.00035 -0.00042 0.00029 0.00036 1.81688 1.84347 3.15897 1.96268 2.82552 1.81645 1.81672 1.81993 1.81985 3.26835 1.90141 1.95848 3.08712 2.84189 1.84034 3.25499 1.85930 1.86358 1.83692 3.26984 1.87797 1.82211 1.81992 1.81979 3.26439 1.85975 1.86566 1.89373 2.29681 2.00468 1.86093 2.20321 2.21753 1.87867 1.88188 1.87543 1.89110 2.33971 2.01775 2.05062 1.80274 1.89462 1.88964 2.34469 2.04849 1.76446 2.08418 1.87887 1.86131 2.20426 2.21703 2.05083 1.79354 1.89698 2.75062 2.75377 3.02656 2.95910 3.01540 3.16407 2.88722 3.15528 3.01036 2.96884 3.00707 3.14682 2.92527 3.10675 2.75790 -1.38579 0.16559 2.30508 -2.45719 1.78227 0.74045 -1.30328 -2.07303 0.01924 2.24155 -1.94936 -1.94439 2.28728 0.00831 -2.04321 -2.13809 -0.05100 2.17648 -2.01961 -2.90195 2.80637 -0.01637 0.21716 2.40620 -3.11647 3.00677 -0.10146 -2.34345 1.90292 0.82559 -1.21123 0.19064 2.37586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000808 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.958542e-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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 16 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 26 27 0.9614 0.9755 1.6717 1.0386 1.4952 0.9612 0.9614 0.9631 0.963 1.7295 1.0062 1.0364 1.6337 1.5039 0.9739 1.7224 0.9839 0.9862 0.9721 1.7303 0.9938 0.9642 0.9631 0.963 1.7275 0.9841 0.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 13 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 28 3 20 20 11 16 16 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 24 26 26 26 27 27 25 17 108.5038 131.6038 114.8627 106.624 126.2327 127.0583 107.6413 107.8225 107.4534 108.3517 134.0468 115.6053 117.4938 103.2884 108.5531 108.2653 134.3419 117.3726 101.1009 119.4135 107.6512 106.6465 126.2935 127.0257 117.5016 102.7627 108.6873 157.603 157.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 9 9 7 1 22 9 9 9 7 1 4 10 12 16 20 26 4 10 12 16 20 15 19 25 15 19 25 15 19 25 15 19 18 3 14 6 5 11 18 3 14 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5419 172.7679 181.2833 165.4247 180.7818 172.4802 170.1002 172.2916 180.3024 167.5994 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 2 2 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 4 16 6 6 18 23 23 24 24 12 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 22 22 22 22 25 19 19 19 19 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 27 27 28 28 18 28 28 25 25 25 25 27 10 21 10 21 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 27 25 25 17 17 28 15 15 12 27 12 27 13 158.0482 -79.3681 9.4886 132.0723 -140.8011 102.1026 42.3764 -74.7199 -118.7768 1.1019 128.4312 -111.6901 -111.4013 131.0522 0.4778 -117.0687 -122.5005 -2.9229 124.7063 -115.7161 -166.2258 160.7643 -0.9107 12.4593 137.8835 -178.598 172.2988 -5.8394 -134.2778 109.0248 47.3232 -69.3742 10.9059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0233751151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,-1.8286,-1.0537;-2.445,-2.7834,-1.1401;-1.7306,-1.4677,-1.5675;.1629,.9823,.6482;2.4818,-1.7908,-.8703;-.1614,-1.4054,3.7275;2.6577,2.2488,2.9065;3.5811,2.1155,3.1307;-.6914,1.1428,.0701;-1.4498,.6564,.5272;2.5373,3.1967,2.8162;-.5364,.6547,-.8386;2.1173,-.9114,-.9866;2.102,-.4951,-.1107;1.3099,.4828,1.4062;1.8218,1.1423,1.9304;-.1175,-1.2874,2.7766;-1.0247,-1.1604,2.4661;-2.4255,-.4423,1.1499;-2.541,-1.0701,.3833;-3.3029,-.1452,1.4076;-.1668,.9714,-4.3221;-.8998,.9659,-4.9411;.6325,1.0439,-4.848;-.2636,-.2706,-1.9519;-.2238,.1612,-2.8379;.6401,-.6165,-1.7371;.9139,-.1714,2.0342; 0.000000 0.959093 0.000000 0.971664 1.556945 0.000000 4.212029 4.917280 3.807514 0.000000 4.957439 5.032967 4.281861 3.920791 0.000000 5.327103 5.550356 5.522927 3.910074 5.317323 0.000000 7.656662 8.230189 7.286072 3.595605 5.532911 4.687772 0.000000 8.349119 8.863031 7.945267 4.373961 5.698723 5.173006 0.959528 0.000000 3.641811 4.467007 3.252080 1.043935 4.422527 4.488936 4.526113 5.344963 0.000000 3.117675 3.950037 2.996440 1.649750 4.837229 4.019046 5.006865 5.849577 1.010255 0.000000 8.082313 8.731344 7.693361 3.904005 6.202214 5.412314 0.959781 1.535445 4.710004 5.252520 0.000000 3.155935 3.943832 2.542017 1.675341 3.884637 5.023261 5.173936 5.902847 1.043020 1.643056 5.409851 0.000000 4.680625 4.933733 3.931002 3.174595 0.958974 5.259141 5.043348 5.315774 3.636585 4.180137 5.613717 3.084870 0.000000 4.856967 5.193334 4.213879 2.553194 1.549120 4.547923 4.116047 4.417053 3.243219 3.787914 4.731353 2.968652 0.969857 0.000000 5.069310 5.590261 4.678918 1.462846 3.424103 3.334410 2.680736 3.286043 2.495266 2.901552 3.295402 2.911649 2.884622 1.970997 0.000000 6.014066 6.560811 5.627332 2.102777 4.108774 3.695029 1.695882 2.341632 3.126842 3.592818 2.348859 3.669633 3.579641 2.631713 0.985753 0.000000 4.528628 4.795382 4.637426 3.124157 4.506570 0.959170 4.497049 5.038352 3.682396 3.257763 5.211168 4.125082 4.392832 3.727013 2.654966 3.221796 0.000000 3.864073 4.201953 4.106463 3.050672 4.880966 1.547943 5.037527 5.690920 3.340150 2.690913 5.638627 3.801822 4.674910 4.105956 3.045272 3.700196 0.967166 0.000000 2.603841 3.274959 2.986435 2.996895 5.475487 3.563356 6.013940 6.822474 2.585648 1.595940 6.375589 2.954008 5.041981 4.700064 3.856840 4.599978 2.947401 2.051964 0.000000 1.626432 2.294711 2.149584 3.404919 5.226748 4.117985 6.663939 7.428079 2.900955 2.047474 7.064877 2.913083 4.858090 4.704464 4.276352 5.130461 3.412925 2.577871 0.997513 0.000000 3.095534 3.766605 3.615629 3.722916 6.431120 4.103518 6.596020 7.447830 3.204334 2.202677 6.874593 3.652223 5.974754 5.625045 4.655412 5.309760 3.650414 2.709545 0.961519 1.576423 0.000000 4.882310 5.423439 3.997807 4.981203 5.153596 8.393141 7.865299 8.420264 4.426724 5.026053 7.951027 3.517386 4.459553 5.003362 5.935778 6.563378 7.449562 7.166636 6.086333 5.652044 6.626605 0.000000 5.039178 5.558094 4.241920 5.689468 5.967101 9.017372 8.711386 9.303550 5.018675 5.504650 8.773034 4.130388 5.316546 5.871819 6.738383 7.393035 8.077909 7.707425 6.435193 5.931999 6.878675 0.959473 0.000000 5.682104 6.153628 4.759590 5.516521 5.222763 8.953645 8.104698 8.573394 5.094110 5.777447 8.185487 4.194441 4.575829 5.193212 6.315792 6.882675 8.008214 7.816737 6.894570 6.473527 7.485593 0.959512 1.537133 0.000000 2.848101 3.425117 1.932046 2.917573 3.319304 5.792542 6.203734 6.805076 2.503827 2.900450 6.527010 1.473142 2.647823 3.006059 3.784293 4.627936 4.838796 4.570569 3.784812 3.358428 4.532085 2.677643 3.296846 3.304257 0.000000 3.492439 4.060315 2.556804 3.602267 3.873199 6.749932 6.757215 7.343136 3.104569 3.615532 6.986159 2.082903 3.171497 3.643819 4.524201 5.280523 5.799284 5.524513 4.595000 4.154667 5.253460 1.691957 2.351239 2.356501 0.986364 0.000000 3.409129 3.816978 2.524557 2.910957 2.349872 5.579103 5.817609 6.309503 2.852027 3.333973 6.234780 1.951298 1.682923 2.190201 3.396745 4.235652 4.625753 4.553520 4.214673 3.849855 5.065483 3.139237 3.891177 3.526270 0.991204 1.600893 0.000000 4.873119 5.308607 4.652571 1.953505 3.676484 2.355080 3.107894 3.680502 2.856903 2.922931 3.819749 3.322454 3.334799 2.473297 0.989475 1.600181 1.691290 2.218752 3.465175 3.933128 4.263239 6.548036 7.296493 6.994348 4.157617 5.014217 3.807388 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2576,2.3123,.399;-2.4929,2.7056,1.2415;-2.3617,1.3502,.4866;.8183,-.3058,-.7949;-.1156,-1.4314,2.8429;3.041,2.4021,.9417;4.0673,-1.8456,-.755;4.6129,-2.395,-.1883;-.0137,.0249,-1.3317;.0106,1.0348,-1.3166;4.1051,-2.2403,-1.6291;-.8562,-.2557,-.7848;-.2103,-1.6174,1.9069;.6457,-1.4243,1.4937;1.869,-.6232,.1722;2.6608,-1.1018,-.1679;2.2231,1.9019,.9119;1.6052,2.4046,.3633;-.0105,2.5727,-.8904;-.8573,2.6271,-.3661;-.075,3.2174,-1.6009;-3.7901,-2.1937,-.6894;-4.6399,-1.8953,-1.0199;-3.9329,-3.0689,-.3231;-1.9134,-.5085,.2096;-2.6192,-1.1258,-.0966;-1.4216,-.9463,.9505;2.1616,.2614,.5051; 0.7647178 0.4813427 0.3617859 -19.30158 -19.27433 -19.27343 -19.27013 -19.26239 -19.26186 -19.26104 -19.26100 -19.25711 -1.21185 -1.16820 -1.16644 -1.16493 -1.15747 -1.15462 -1.14687 -1.14386 -1.13501 -0.71061 -0.70616 -0.69218 -0.68515 -0.68402 -0.68305 -0.68054 -0.67502 -0.67252 -0.66898 -0.59317 -0.57020 -0.56550 -0.54676 -0.53111 -0.52986 -0.51970 -0.51586 -0.49897 -0.47689 -0.47109 -0.46943 -0.46601 -0.45945 -0.45766 -0.45434 -0.45295 -0.12483 -0.10301 -0.09667 -0.07811 -0.07471 -0.05921 -0.04007 -0.02236 -0.01830 -0.01518 -0.01279 -0.00850 -0.00402 0.00113 0.01510 0.02014 0.02889 0.03434 0.04062 0.05304 0.05590 0.05814 0.06624 0.06918 0.07435 0.08211 0.08333 0.08830 0.09495 0.09724 0.11007 0.11793 0.12175 0.12617 0.13089 0.13298 0.14056 0.14726 0.15133 0.15508 0.16400 0.16804 0.17165 0.18315 0.18975 0.19514 0.20511 0.22408 0.22534 0.24617 0.27744 0.28828 0.32984 0.35529 0.36214 0.36352 0.36517 0.37925 0.38528 0.38861 0.39383 0.39965 0.40695 0.42507 0.43235 0.45062 0.46784 0.47427 0.48281 0.49721 0.51448 0.52227 0.55136 0.57251 0.77892 0.79283 0.80511 0.81019 0.81601 0.82003 0.82112 0.82884 0.84999 0.86003 0.86385 0.87170 0.88195 0.88329 0.88931 0.90257 0.91706 0.92055 0.93642 0.94618 0.95095 0.95500 0.97313 0.98542 0.99304 1.01081 1.01383 1.06047 1.08072 1.11402 1.12322 1.12880 1.13326 1.14881 1.15176 1.16331 1.17949 1.19737 1.20942 1.22455 1.23841 1.24916 1.26537 1.26878 1.29339 1.30046 1.30457 1.31811 1.32400 1.35018 1.35481 1.38562 1.39668 1.40796 1.42976 1.43981 1.45185 1.46413 1.47919 1.49229 1.50428 1.51692 1.52994 1.55160 1.56243 1.59147 1.60431 1.65354 1.68853 1.69895 1.72651 1.75458 1.77096 1.84533 1.85154 1.88928 1.89632 1.89909 1.90375 1.96338 1.96412 2.04155 2.07244 2.11200 2.12191 2.12434 2.14580 2.15874 2.16352 2.18452 2.19808 2.20967 2.25238 2.27822 2.30981 2.35133 2.36713 2.38577 2.42488 2.43549 2.46010 2.49802 2.52180 2.53708 2.59274 2.60025 2.64252 2.65360 2.66673 2.68050 2.69550 2.72161 2.94196 2.95976 2.97080 2.98263 2.99246 2.99457 3.00316 3.00584 3.01066 3.01836 3.02264 3.03589 3.05364 3.08121 3.09838 3.10183 3.14494 3.15699 3.16747 3.17318 3.17491 3.18321 3.18810 3.19973 3.22427 3.23274 3.39877 3.54431 3.55171 3.55444 3.55967 3.57722 3.60929 3.61285 3.62934 3.72295 3.73370 3.73402 3.74036 3.76694 3.77184 3.77735 3.80328 3.81985 3.82203 4.80499 4.80900 4.82964 4.84642 4.85713 4.86095 4.88561 4.90889 5.05233 5.20660 5.22065 5.22972 5.24187 5.25161 5.31930 5.32680 5.33161 5.48847 5.49516 5.52600 5.53276 5.54104 5.54565 5.57579 5.58006 5.61605 5.67121 49.72767 49.72954 49.74086 49.74615 49.75918 49.76405 49.78515 49.80439 49.83213 1-A. 0.6361 -0.9248 0.1309 1.1300 1.8430 -23.8779 -46.0701 0.8724 -3.5306 0.9861 24.5447 -1.1763 -23.3684 0.8724 -3.5306 0.9861 -4.7596 9.6637 17.9379 11.8661 -116.5119 -20.1039 4.6443 1.5188 -16.3483 1.0479 -751.3271 -801.0548 -291.4584 50.4746 54.8908 45.7506 10.8226 -43.9259 -37.2024 -39.6556 -311.2325 -185.4912 142.4394 -46.0414 -57.2075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; 0.000000 0.961449 0.000000 0.975520 1.572052 0.000000 4.113488 4.961670 3.745503 0.000000 5.132439 5.426963 4.440407 3.957680 0.000000 5.077407 5.496669 5.368246 3.999733 5.596193 0.000000 7.634020 8.391191 7.259907 3.649328 5.322847 5.204310 0.000000 8.344757 9.059507 7.923457 4.438488 5.464903 5.821843 0.963065 0.000000 3.570820 4.491860 3.214327 1.038608 4.485863 4.527773 4.567510 5.382521 0.000000 3.082734 4.013658 3.005010 1.650599 5.004350 4.029334 5.105889 5.964159 1.006168 0.000000 8.131631 8.935455 7.805911 4.087305 6.223102 5.599657 0.963023 1.544532 4.901913 5.389545 0.000000 3.083602 3.953779 2.496789 1.676803 3.976703 5.042789 5.181244 5.900413 1.036372 1.646801 5.630109 0.000000 4.502387 4.934051 3.783141 3.070972 0.961223 5.208157 4.894111 5.184832 3.541992 4.105034 5.731879 3.028432 0.000000 4.707518 5.232829 4.112823 2.499121 1.569020 4.516891 4.008211 4.342213 3.207744 3.755798 4.852260 2.984180 0.973864 0.000000 4.992226 5.702634 4.645983 1.495194 3.462906 3.479981 2.713265 3.371007 2.524567 2.939345 3.384485 2.963727 2.816595 1.908984 0.000000 5.942894 6.675271 5.585273 2.135876 4.034917 3.968521 1.729526 2.426472 3.152841 3.639994 2.434361 3.696970 3.478354 2.546633 0.983902 0.000000 4.476547 5.016714 4.667231 3.046385 5.000035 0.961367 4.651535 5.342466 3.572334 3.125118 5.069478 4.107861 4.494991 3.795302 2.669394 3.258780 0.000000 3.801405 4.378504 4.126421 3.035459 5.342768 1.566813 5.275929 6.042725 3.274872 2.596844 5.626998 3.797644 4.740155 4.164635 3.129320 3.816600 0.972057 0.000000 2.632038 3.406359 3.075173 3.041377 5.815002 3.492923 6.209986 7.065879 2.620423 1.633686 6.478825 3.005848 5.036245 4.715593 3.938006 4.703351 2.836527 1.936421 0.000000 1.671668 2.419333 2.262166 3.420845 5.572882 3.953881 6.805517 7.611943 2.920538 2.069225 7.169501 2.958275 4.839114 4.702011 4.326174 5.195184 3.339197 2.485603 0.993773 0.000000 3.167692 3.884828 3.727579 3.792001 6.768314 4.055679 6.834103 7.729351 3.266907 2.268448 6.992853 3.715217 5.972916 5.648972 4.753870 5.438633 3.514755 2.576359 0.964215 1.580631 0.000000 4.843355 5.300831 3.965855 5.152394 5.257590 8.508814 7.973264 8.468359 4.573574 5.140887 8.465711 3.652930 4.647500 5.267476 6.168857 6.762969 7.622243 7.294676 6.197957 5.749087 6.723287 0.000000 5.101335 5.427259 4.282998 5.994343 5.917215 9.171768 8.915637 9.412023 5.364569 5.830310 9.413787 4.423978 5.376460 6.059964 7.025559 7.663254 8.312996 7.928701 6.729874 6.182678 7.202787 0.963059 0.000000 5.700170 6.212815 4.820851 5.458011 5.637009 9.055157 7.961504 8.412891 4.929286 5.609750 8.410150 4.105943 5.036945 5.605947 6.445376 6.921760 8.141016 7.865883 6.816788 6.467787 7.326828 0.962989 1.544725 0.000000 2.795716 3.428007 1.879218 2.955231 3.467398 5.831167 6.210059 6.794957 2.529919 2.951097 6.790028 1.503901 2.661944 3.097082 3.882540 4.685421 4.975230 4.685241 3.896151 3.467151 4.638424 2.711320 3.368262 3.383626 0.000000 3.445835 4.008715 2.512039 3.672354 3.984030 6.800495 6.769556 7.320497 3.160623 3.672951 7.319928 2.144093 3.250104 3.793653 4.653707 5.367263 5.929804 5.624851 4.690794 4.248149 5.342116 1.727489 2.425126 2.432091 0.984136 0.000000 3.324966 3.840414 2.434713 2.952452 2.488553 5.656609 5.815931 6.296873 2.873257 3.387305 6.501064 1.972923 1.722436 2.316259 3.507912 4.298084 4.837852 4.732262 4.341518 3.960606 5.186162 3.184247 3.870877 3.758639 0.987269 1.601822 0.000000 4.847055 5.502235 4.682653 1.971288 3.896083 2.498683 3.179435 3.845131 2.878507 2.959119 3.769283 3.392912 3.337300 2.458574 0.986168 1.599391 1.730289 2.342098 3.552743 4.001215 4.356017 6.795057 7.599089 7.165506 4.310438 5.182007 3.988906 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1876,2.2103,.5406;-2.6591,2.6256,1.2683;-2.3179,1.2452,.5978;.8375,-.2656,-.74;-.0249,-1.8748,2.7714;2.8359,2.6479,1.135;4.0038,-2.0796,-.7013;4.46,-2.7766,-.2181;.0093,.0596,-1.2757;.0232,1.0657,-1.2776;4.4523,-1.9931,-1.5491;-.839,-.2386,-.7605;-.1314,-1.5694,1.8663;.7473,-1.339,1.5151;1.9349,-.5874,.2232;2.6932,-1.1167,-.1125;2.2836,2.0235,.6562;1.5856,2.5223,.1991;-.0165,2.65,-.881;-.8387,2.6873,-.324;-.1052,3.3105,-1.5778;-3.9694,-2.1203,-.6961;-4.91,-1.9593,-.5666;-3.8955,-2.9473,-1.1838;-1.9475,-.5548,.2055;-2.674,-1.1381,-.1117;-1.4726,-1.0122,.9403;2.2673,.301,.4931; 0.7555570 0.4751987 0.3513174 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 2.50243627e-01 -3.63832173e-01 5.14863641e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000502860 0.001521923 0.001375060 -0.000751120 -0.003674249 -0.001107122 0.003279451 0.001206448 -0.002320769 -0.001639000 0.000341629 -0.001351327 0.002508503 -0.003199938 -0.000024782 0.000030722 -0.001590506 0.003740906 -0.002340441 -0.002199270 -0.001357091 0.004124970 -0.000597555 0.001541534 -0.000328847 0.000575570 -0.000074901 0.001157557 0.001052362 -0.000357951 -0.000698849 0.004087032 0.000351306 -0.000399709 0.000791582 0.001620911 -0.002076455 0.001152082 -0.001978934 0.000193504 0.001819029 0.004183864 0.002239682 -0.000831382 -0.001296352 0.000222777 -0.000446969 0.000217447 0.002052203 0.000950813 -0.002334199 -0.004862140 0.000460598 -0.001644831 0.002383670 -0.000483061 0.001774058 -0.001020906 -0.000306872 0.000230235 -0.002662272 0.000334867 0.001566416 -0.000403528 -0.000706307 0.003200348 -0.003209658 0.000464065 -0.002755652 0.003477727 0.000839632 -0.002156054 -0.001699363 -0.000884787 -0.000658523 0.000315002 -0.000430082 -0.000176523 -0.000133593 -0.000262603 -0.000866610 0.000742975 0.000015950 0.000659535 0.004862140 0.001820891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657356910111 -688.657357376570 -0.000000466460 -688.657357380203 -0.000000003633 -688.657357380857 -0.000000000654 -688.657357381172 -0.000000000315 -688.657357381 5 6.864465365669e+02 -2.786421941927e+03 8.263707625027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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) PT16705.400S Tue Aug 1 12:28:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.648952 0.310905 0.368768 0.473391 0.302829 0.308399 -0.604743 0.305088 -0.568432 0.416751 0.301159 0.459457 -0.636760 0.357231 -0.894341 0.520988 -0.625386 0.345097 -0.747298 0.438960 0.325959 -0.607900 0.305010 0.304339 -0.901166 0.514003 0.445443 0.431202 1.00000 -19.31077 -19.27590 -19.26808 -19.26730 -19.26242 -19.26206 -19.25310 -19.25119 -19.24870 -1.21784 -1.16460 -1.16095 -1.15986 -1.14972 -1.14932 -1.13821 -1.13662 -1.13018 -0.71622 -0.71252 -0.69104 -0.68342 -0.68098 -0.67797 -0.67724 -0.66946 -0.66713 -0.66431 -0.58784 -0.56559 -0.56123 -0.54575 -0.52481 -0.52475 -0.51530 -0.51196 -0.50002 -0.47628 -0.46977 -0.46669 -0.45919 -0.45829 -0.44901 -0.44549 -0.44368 -0.12134 -0.10042 -0.09504 -0.07536 -0.07096 -0.05732 -0.03985 -0.01890 -0.01697 -0.01482 -0.00542 -0.00474 -0.00378 0.00090 0.01707 0.02000 0.02765 0.02973 0.04860 0.05176 0.05390 0.06415 0.06592 0.07449 0.07787 0.08319 0.08883 0.09094 0.09735 0.10367 0.11075 0.11439 0.11686 0.12285 0.13102 0.13309 0.14265 0.14949 0.15309 0.15453 0.16259 0.16422 0.16483 0.17954 0.18066 0.18421 0.19736 0.21102 0.21728 0.25633 0.26341 0.29927 0.32466 0.35760 0.35943 0.37038 0.37308 0.38091 0.38164 0.39750 0.40135 0.40382 0.41006 0.41691 0.41897 0.46165 0.47146 0.47779 0.48772 0.49529 0.49941 0.52947 0.54930 0.57738 0.78501 0.78945 0.80275 0.81402 0.81828 0.82499 0.83706 0.84430 0.84803 0.85217 0.85822 0.86933 0.88671 0.88781 0.90062 0.90358 0.91053 0.92283 0.93201 0.94585 0.94959 0.95461 0.97892 0.99100 1.00141 1.01212 1.01973 1.09288 1.09869 1.12457 1.12518 1.12632 1.14217 1.15165 1.17618 1.17897 1.18401 1.20541 1.23241 1.23974 1.25167 1.25868 1.26090 1.30075 1.31051 1.31563 1.32091 1.34445 1.35041 1.36178 1.37230 1.38946 1.39809 1.40985 1.42195 1.42968 1.44928 1.45331 1.47813 1.48904 1.49838 1.50400 1.54595 1.55060 1.56141 1.59379 1.60245 1.66836 1.71391 1.71815 1.72439 1.76512 1.77834 1.85066 1.85215 1.88894 1.90394 1.91297 1.91529 1.94876 1.95137 2.02221 2.08649 2.10697 2.12251 2.14185 2.14595 2.18708 2.19661 2.21111 2.24017 2.24684 2.25988 2.28933 2.29579 2.34308 2.34641 2.36283 2.43253 2.43875 2.44646 2.49229 2.53245 2.55058 2.59928 2.61032 2.63931 2.64693 2.66642 2.67374 2.69817 2.71146 2.93768 2.93798 2.94063 2.95454 2.95931 2.98159 2.99742 3.00400 3.00493 3.01821 3.02764 3.03095 3.03504 3.04705 3.05562 3.09280 3.14153 3.14999 3.16921 3.17315 3.18021 3.19031 3.20030 3.20365 3.23568 3.24475 3.41116 3.56098 3.56186 3.56697 3.58450 3.58655 3.61721 3.62560 3.63257 3.71173 3.72731 3.73174 3.73258 3.76694 3.77308 3.77865 3.79650 3.80650 3.81449 4.79755 4.79976 4.81493 4.83454 4.83793 4.86390 4.89068 4.91823 5.02328 5.22046 5.23972 5.24101 5.24365 5.25220 5.31527 5.32315 5.32449 5.48975 5.49116 5.51909 5.53407 5.53600 5.53904 5.56297 5.56358 5.60271 5.65034 49.72681 49.72961 49.73800 49.75163 49.76724 49.77300 49.78515 49.80497 49.82824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.689246 0.327527 0.379198 0.461232 0.333826 0.340109 -0.627189 0.309178 -0.556805 0.419250 0.307648 0.458629 -0.697080 0.369448 -0.880858 0.528285 -0.696076 0.364623 -0.741371 0.439089 0.326927 -0.627995 0.309505 0.307431 -0.891377 0.533602 0.446123 0.446367 1.00000 1.34254013e-01 -4.11080709e-01 -5.66814033e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3412 -1.0449 -0.1441 1.1086 5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505 24.6897 -0.2963 -24.3934 -0.2044 -1.4544 2.2505 -7.1113 17.7248 17.9117 8.2079 -118.2297 -28.8838 8.6600 -5.2453 -12.2985 -9.1613 -599.6161 -787.0398 -277.6655 -17.6654 -47.2140 22.5073 23.8843 -27.4833 -47.4371 -51.6177 -288.9766 -139.3507 201.5957 45.3432 -17.5592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6573574 8.506E-9 3.362E-6 -2.9907397,-11.7135219,14.7042616,9.9909193,6.9305348,2.8127579 C01 [X(H19O9)] 0.3480206 0.256862 -0.055927 0.000000364 0.000001542 -0.000004176 -0.000000965 -0.000002727 0.000002624 0.000001388 0.000001508 -0.000001694 0.000003582 -0.000000484 0.000003622 0.000000424 -0.000000550 -0.000002003 0.000005002 0.000000705 0.000000187 0.000001696 0.000000647 -0.000000462 0.000001778 -0.000000549 -0.000000416 0.000002861 0.000008208 -0.000002163 -0.000006615 -0.000009336 0.000004786 -0.000001547 0.000000405 0.000000834 0.000002316 -0.000004449 -0.000007836 0.000000837 -0.000002899 0.000001332 0.000000335 0.000001965 0.000001537 -0.000001606 -0.000005892 0.000001824 -0.000000784 0.000000192 -0.000001499 -0.000009692 -0.000004355 -0.000000849 0.000000466 0.000001109 -0.000001331 0.000004905 0.000004250 0.000006006 -0.000000023 0.000002363 -0.000000225 -0.000002467 -0.000002613 0.000000315 0.000000866 -0.000004224 0.000008950 -0.000001447 0.000001141 -0.000002823 -0.000000384 0.000002233 -0.000002396 -0.000000273 -0.000001126 0.000002658 -0.000001428 0.000001842 -0.000005944 -0.000002150 0.000004775 0.000000277 0.000002559 0.000006318 -0.000001135 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF156 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; Optimization basicity/ CONF156 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF156/opt-b3lyp.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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 16 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 26 27 0.9614 0.9755 1.6717 1.0386 1.4952 0.9612 0.9614 0.9631 0.963 1.7295 1.0062 1.0364 1.6337 1.5039 0.9739 1.7224 0.9839 0.9862 0.9721 1.7303 0.9938 0.9642 0.9631 0.963 1.7275 0.9841 0.9873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 13 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 28 3 20 20 11 16 16 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 24 26 26 26 27 27 25 17 108.5038 131.6038 114.8627 106.624 126.2327 127.0583 107.6413 107.8225 107.4534 108.3517 134.0468 115.6053 117.4938 103.2884 108.5531 108.2653 134.3419 117.3726 101.1009 119.4135 107.6512 106.6465 126.2935 127.0257 117.5016 102.7627 108.6873 157.603 157.7781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 9 7 1 22 9 9 9 7 1 22 4 10 12 16 20 26 4 10 12 16 20 26 15 19 25 15 19 25 15 19 25 15 19 25 18 3 14 6 5 11 18 3 14 6 5 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5419 172.7679 181.2833 165.4247 180.7818 172.4802 170.1002 172.2916 180.3024 167.5994 178.0053 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 2 2 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 4 16 6 6 18 23 23 24 24 12 26 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 22 22 22 22 25 25 19 19 19 19 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 27 27 28 28 18 28 28 25 25 25 25 27 27 10 21 10 21 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 27 25 25 17 17 28 15 15 12 27 12 27 13 13 158.0482 -79.3681 9.4886 132.0723 -140.8011 102.1026 42.3764 -74.7199 -118.7768 1.1019 128.4312 -111.6901 -111.4013 131.0522 0.4778 -117.0687 -122.5005 -2.9229 124.7063 -115.7161 -166.2258 160.7643 -0.9107 12.4593 137.8835 -178.598 172.2988 -5.8394 -134.2778 109.0248 47.3232 -69.3742 10.9059 136.1061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00015 0.00023 0.00039 0.00071 0.00075 0.00099 0.00102 0.00107 0.00247 0.00282 0.00504 0.00782 0.00862 0.00909 0.01047 0.01094 0.01115 0.01162 0.01235 0.01315 0.01392 0.01477 0.01600 0.01741 0.01809 0.01826 0.01990 0.02054 0.02085 0.02152 0.02218 0.02467 0.02591 0.02871 0.03090 0.03490 0.03747 0.03879 0.04015 0.05875 0.06028 0.06180 0.06281 0.06555 0.07442 0.07834 0.07988 0.10378 0.10382 0.11319 0.12144 0.12537 0.15853 0.16194 0.22550 0.33131 0.34050 0.39388 0.44127 0.45436 0.45899 0.46232 0.46422 0.47230 0.47843 0.48582 0.53296 0.53532 0.53541 0.54038 0.54048 0.54306 0.54352 0.54397 0.83484 1.18839 1.27210 Angle between quadratic step and forces= 83.41 degrees. 1 2 0.00040540 0.00000053 0.00000050 0.00000024 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 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 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 1.81687 1.84346 3.15900 1.96268 2.82551 1.81645 1.81672 1.81993 1.81985 3.26833 1.90138 1.95846 3.08722 2.84196 1.84034 3.25493 1.85930 1.86359 1.83692 3.26977 1.87796 1.82210 1.81992 1.81979 3.26448 1.85975 1.86567 1.89375 2.29692 2.00473 1.86094 2.20318 2.21759 1.87869 1.88186 1.87542 1.89109 2.33956 2.01769 2.05065 1.80272 1.89461 1.88959 2.34471 2.04854 1.76454 2.08416 1.87887 1.86133 2.20424 2.21702 2.05079 1.79355 1.89695 2.75069 2.75375 3.02660 2.95906 3.01537 3.16399 2.88721 3.15524 3.01035 2.96881 3.00706 3.14687 2.92516 3.10678 2.75846 -1.38523 0.16561 2.30510 -2.45744 1.78203 0.73961 -1.30411 -2.07305 0.01923 2.24155 -1.94936 -1.94432 2.28729 0.00834 -2.04323 -2.13804 -0.05101 2.17654 -2.01963 -2.90119 2.80587 -0.01589 0.21746 2.40652 -3.11712 3.00718 -0.10192 -2.34359 1.90284 0.82595 -1.21081 0.19034 2.37550 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00004 0.00004 -0.00013 -0.00011 -0.00000 0.00014 -0.00001 -0.00002 -0.00000 0.00017 0.00002 0.00000 0.00001 0.00001 -0.00025 0.00002 -0.00002 -0.00004 -0.00068 -0.00018 0.00000 0.00005 -0.00009 -0.00002 0.00004 0.00001 0.00005 0.00031 0.00027 -0.00006 -0.00001 0.00003 0.00006 -0.00015 0.00011 -0.00016 0.00011 -0.00003 -0.00001 -0.00004 0.00010 0.00015 -0.00004 0.00005 -0.00014 -0.00009 -0.00003 0.00006 0.00003 0.00009 0.00024 0.00010 0.00007 0.00009 -0.00001 -0.00009 0.00006 0.00009 -0.00228 -0.00221 0.00015 0.00021 0.00044 0.00046 0.00115 0.00118 -0.00014 -0.00016 -0.00017 -0.00018 -0.00003 0.00010 0.00005 0.00017 -0.00008 0.00005 -0.00008 0.00005 -0.00218 0.00109 -0.00176 0.00064 0.00058 -0.00034 -0.00036 -0.00082 0.00067 0.00056 -0.00086 -0.00097 0.00115 0.00133 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00004 0.00004 -0.00013 -0.00011 -0.00000 0.00014 -0.00001 -0.00002 -0.00000 0.00017 0.00002 0.00000 0.00001 0.00001 -0.00025 0.00002 -0.00002 -0.00004 -0.00068 -0.00018 0.00000 0.00005 -0.00009 -0.00002 0.00004 0.00001 0.00005 0.00031 0.00027 -0.00006 -0.00001 0.00003 0.00006 -0.00016 0.00011 -0.00016 0.00011 -0.00003 -0.00001 -0.00004 0.00010 0.00015 -0.00004 0.00005 -0.00014 -0.00009 -0.00003 0.00006 0.00003 0.00009 0.00024 0.00010 0.00007 0.00009 -0.00001 -0.00009 0.00006 0.00009 -0.00228 -0.00221 0.00015 0.00021 0.00044 0.00046 0.00115 0.00118 -0.00014 -0.00016 -0.00017 -0.00018 -0.00003 0.00010 0.00005 0.00017 -0.00008 0.00005 -0.00008 0.00005 -0.00218 0.00109 -0.00176 0.00064 0.00058 -0.00034 -0.00036 -0.00082 0.00067 0.00056 -0.00086 -0.00097 0.00115 0.00133 1.81689 1.84348 3.15899 1.96269 2.82551 1.81645 1.81672 1.81993 1.81985 3.26843 1.90142 1.95850 3.08709 2.84185 1.84033 3.25507 1.85930 1.86357 1.83692 3.26994 1.87798 1.82211 1.81992 1.81979 3.26423 1.85977 1.86564 1.89371 2.29624 2.00456 1.86095 2.20323 2.21749 1.87867 1.88190 1.87543 1.89115 2.33987 2.01796 2.05059 1.80272 1.89464 1.88964 2.34455 2.04865 1.76438 2.08427 1.87884 1.86132 2.20420 2.21712 2.05094 1.79351 1.89700 2.75055 2.75366 3.02657 2.95913 3.01540 3.16408 2.88745 3.15533 3.01042 2.96890 3.00704 3.14678 2.92522 3.10686 2.75619 -1.38745 0.16576 2.30531 -2.45701 1.78249 0.74076 -1.30293 -2.07318 0.01908 2.24138 -1.94955 -1.94434 2.28739 0.00839 -2.04306 -2.13812 -0.05096 2.17646 -2.01957 -2.90337 2.80695 -0.01766 0.21810 2.40710 -3.11746 3.00682 -0.10273 -2.34292 1.90340 0.82508 -1.21178 0.19150 2.37683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001735 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071650e-08 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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 16 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 26 27 0.9614 0.9755 1.6717 1.0386 1.4952 0.9612 0.9614 0.9631 0.963 1.7295 1.0062 1.0364 1.6337 1.5039 0.9739 1.7224 0.9839 0.9862 0.9721 1.7303 0.9938 0.9642 0.9631 0.963 1.7275 0.9841 0.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 13 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 28 3 20 20 11 16 16 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 24 26 26 26 27 27 25 17 108.5038 131.6038 114.8627 106.624 126.2327 127.0583 107.6413 107.8225 107.4534 108.3517 134.0468 115.6053 117.4938 103.2884 108.5531 108.2653 134.3419 117.3726 101.1009 119.4135 107.6512 106.6465 126.2935 127.0257 117.5016 102.7627 108.6873 157.603 157.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 9 9 7 1 22 9 9 9 7 1 4 10 12 16 20 26 4 10 12 16 20 15 19 25 15 19 25 15 19 25 15 19 18 3 14 6 5 11 18 3 14 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5419 172.7679 181.2833 165.4247 180.7818 172.4802 170.1002 172.2916 180.3024 167.5994 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 2 2 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 4 16 6 6 18 23 23 24 24 12 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 22 22 22 22 25 19 19 19 19 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 27 27 28 28 18 28 28 25 25 25 25 27 10 21 10 21 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 27 25 25 17 17 28 15 15 12 27 12 27 13 158.0482 -79.3681 9.4886 132.0723 -140.8011 102.1026 42.3764 -74.7199 -118.7768 1.1019 128.4312 -111.6901 -111.4013 131.0522 0.4778 -117.0687 -122.5005 -2.9229 124.7063 -115.7161 -166.2258 160.7643 -0.9107 12.4593 137.8835 -178.598 172.2988 -5.8394 -134.2778 109.0248 47.3232 -69.3742 10.9059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 321 A 312 A 312 476 321 45 45 584.9703198699 28 28 28 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=141 Grimme-D3(BJ) -0.0230343939 0.000000 0.961449 0.000000 0.975520 1.572052 0.000000 4.113488 4.961670 3.745503 0.000000 5.132439 5.426963 4.440407 3.957680 0.000000 5.077407 5.496669 5.368246 3.999733 5.596193 0.000000 7.634020 8.391191 7.259907 3.649328 5.322847 5.204310 0.000000 8.344757 9.059507 7.923457 4.438488 5.464903 5.821843 0.963065 0.000000 3.570820 4.491860 3.214327 1.038608 4.485863 4.527773 4.567510 5.382521 0.000000 3.082734 4.013658 3.005010 1.650599 5.004350 4.029334 5.105889 5.964159 1.006168 0.000000 8.131631 8.935455 7.805911 4.087305 6.223102 5.599657 0.963023 1.544532 4.901913 5.389545 0.000000 3.083602 3.953779 2.496789 1.676803 3.976703 5.042789 5.181244 5.900413 1.036372 1.646801 5.630109 0.000000 4.502387 4.934051 3.783141 3.070972 0.961223 5.208157 4.894111 5.184832 3.541992 4.105034 5.731879 3.028432 0.000000 4.707518 5.232829 4.112823 2.499121 1.569020 4.516891 4.008211 4.342213 3.207744 3.755798 4.852260 2.984180 0.973864 0.000000 4.992226 5.702634 4.645983 1.495194 3.462906 3.479981 2.713265 3.371007 2.524567 2.939345 3.384485 2.963727 2.816595 1.908984 0.000000 5.942894 6.675271 5.585273 2.135876 4.034917 3.968521 1.729526 2.426472 3.152841 3.639994 2.434361 3.696970 3.478354 2.546633 0.983902 0.000000 4.476547 5.016714 4.667231 3.046385 5.000035 0.961367 4.651535 5.342466 3.572334 3.125118 5.069478 4.107861 4.494991 3.795302 2.669394 3.258780 0.000000 3.801405 4.378504 4.126421 3.035459 5.342768 1.566813 5.275929 6.042725 3.274872 2.596844 5.626998 3.797644 4.740155 4.164635 3.129320 3.816600 0.972057 0.000000 2.632038 3.406359 3.075173 3.041377 5.815002 3.492923 6.209986 7.065879 2.620423 1.633686 6.478825 3.005848 5.036245 4.715593 3.938006 4.703351 2.836527 1.936421 0.000000 1.671668 2.419333 2.262166 3.420845 5.572882 3.953881 6.805517 7.611943 2.920538 2.069225 7.169501 2.958275 4.839114 4.702011 4.326174 5.195184 3.339197 2.485603 0.993773 0.000000 3.167692 3.884828 3.727579 3.792001 6.768314 4.055679 6.834103 7.729351 3.266907 2.268448 6.992853 3.715217 5.972916 5.648972 4.753870 5.438633 3.514755 2.576359 0.964215 1.580631 0.000000 4.843355 5.300831 3.965855 5.152394 5.257590 8.508814 7.973264 8.468359 4.573574 5.140887 8.465711 3.652930 4.647500 5.267476 6.168857 6.762969 7.622243 7.294676 6.197957 5.749087 6.723287 0.000000 5.101335 5.427259 4.282998 5.994343 5.917215 9.171768 8.915637 9.412023 5.364569 5.830310 9.413787 4.423978 5.376460 6.059964 7.025559 7.663254 8.312996 7.928701 6.729874 6.182678 7.202787 0.963059 0.000000 5.700170 6.212815 4.820851 5.458011 5.637009 9.055157 7.961504 8.412891 4.929286 5.609750 8.410150 4.105943 5.036945 5.605947 6.445376 6.921760 8.141016 7.865883 6.816788 6.467787 7.326828 0.962989 1.544725 0.000000 2.795716 3.428007 1.879218 2.955231 3.467398 5.831167 6.210059 6.794957 2.529919 2.951097 6.790028 1.503901 2.661944 3.097082 3.882540 4.685421 4.975230 4.685241 3.896151 3.467151 4.638424 2.711320 3.368262 3.383626 0.000000 3.445835 4.008715 2.512039 3.672354 3.984030 6.800495 6.769556 7.320497 3.160623 3.672951 7.319928 2.144093 3.250104 3.793653 4.653707 5.367263 5.929804 5.624851 4.690794 4.248149 5.342116 1.727489 2.425126 2.432091 0.984136 0.000000 3.324966 3.840414 2.434713 2.952452 2.488553 5.656609 5.815931 6.296873 2.873257 3.387305 6.501064 1.972923 1.722436 2.316259 3.507912 4.298084 4.837852 4.732262 4.341518 3.960606 5.186162 3.184247 3.870877 3.758639 0.987269 1.601822 0.000000 4.847055 5.502235 4.682653 1.971288 3.896083 2.498683 3.179435 3.845131 2.878507 2.959119 3.769283 3.392912 3.337300 2.458574 0.986168 1.599391 1.730289 2.342098 3.552743 4.001215 4.356017 6.795057 7.599089 7.165506 4.310438 5.182007 3.988906 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1876,2.2103,.5406;-2.6591,2.6256,1.2683;-2.3179,1.2452,.5978;.8375,-.2656,-.74;-.0249,-1.8748,2.7714;2.8359,2.6479,1.135;4.0038,-2.0796,-.7013;4.46,-2.7766,-.2181;.0093,.0596,-1.2757;.0232,1.0657,-1.2776;4.4523,-1.9931,-1.5491;-.839,-.2386,-.7605;-.1314,-1.5694,1.8663;.7473,-1.339,1.5151;1.9349,-.5874,.2232;2.6932,-1.1167,-.1125;2.2836,2.0235,.6562;1.5856,2.5223,.1991;-.0165,2.65,-.881;-.8387,2.6873,-.324;-.1052,3.3105,-1.5778;-3.9694,-2.1203,-.6961;-4.91,-1.9593,-.5666;-3.8955,-2.9473,-1.1838;-1.9475,-.5548,.2055;-2.674,-1.1381,-.1117;-1.4726,-1.0122,.9403;2.2673,.301,.4931; 0.7555570 0.4751987 0.3513174 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= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357381177 -688.657357381 1 6.864465592027e+02 -2.786421942695e+03 8.263707406350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818822. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.56D+01 1.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D+00 1.45D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.08D-03 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.27D-05 5.04D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.43D-08 2.41D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.51D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.31D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.376 -0.444 77.424 -0.407 -1.033 67.960 90.127 -0.994 87.868 -0.815 -1.157 83.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3503S Tue Aug 1 12:35:20 2023 -19.31077 -19.27590 -19.26808 -19.26730 -19.26242 -19.26206 -19.25310 -19.25119 -19.24870 -1.21784 -1.16460 -1.16095 -1.15986 -1.14972 -1.14932 -1.13821 -1.13662 -1.13018 -0.71622 -0.71252 -0.69104 -0.68342 -0.68098 -0.67797 -0.67724 -0.66946 -0.66713 -0.66431 -0.58784 -0.56559 -0.56123 -0.54575 -0.52481 -0.52475 -0.51530 -0.51196 -0.50002 -0.47628 -0.46977 -0.46669 -0.45919 -0.45829 -0.44901 -0.44549 -0.44368 -0.12134 -0.10042 -0.09504 -0.07536 -0.07096 -0.05732 -0.03985 -0.01890 -0.01697 -0.01482 -0.00542 -0.00474 -0.00378 0.00090 0.01707 0.02000 0.02765 0.02973 0.04860 0.05176 0.05390 0.06415 0.06592 0.07449 0.07787 0.08319 0.08883 0.09094 0.09735 0.10367 0.11075 0.11439 0.11686 0.12285 0.13102 0.13309 0.14265 0.14949 0.15309 0.15453 0.16259 0.16422 0.16483 0.17954 0.18066 0.18421 0.19736 0.21102 0.21728 0.25633 0.26341 0.29927 0.32466 0.35760 0.35943 0.37038 0.37308 0.38091 0.38164 0.39750 0.40135 0.40382 0.41006 0.41691 0.41897 0.46165 0.47146 0.47779 0.48772 0.49529 0.49941 0.52947 0.54930 0.57738 0.78501 0.78945 0.80275 0.81402 0.81828 0.82499 0.83706 0.84430 0.84803 0.85217 0.85822 0.86933 0.88671 0.88781 0.90062 0.90358 0.91053 0.92283 0.93201 0.94585 0.94959 0.95461 0.97892 0.99100 1.00141 1.01212 1.01973 1.09288 1.09869 1.12457 1.12518 1.12632 1.14217 1.15165 1.17618 1.17897 1.18401 1.20541 1.23241 1.23974 1.25167 1.25868 1.26090 1.30075 1.31051 1.31563 1.32091 1.34445 1.35041 1.36178 1.37230 1.38946 1.39809 1.40985 1.42195 1.42968 1.44928 1.45331 1.47813 1.48904 1.49838 1.50400 1.54595 1.55060 1.56141 1.59379 1.60245 1.66836 1.71391 1.71815 1.72439 1.76512 1.77834 1.85066 1.85215 1.88894 1.90394 1.91297 1.91529 1.94875 1.95137 2.02221 2.08649 2.10697 2.12251 2.14185 2.14595 2.18708 2.19661 2.21111 2.24017 2.24684 2.25988 2.28933 2.29579 2.34308 2.34641 2.36283 2.43253 2.43875 2.44646 2.49229 2.53245 2.55058 2.59928 2.61032 2.63931 2.64693 2.66642 2.67374 2.69817 2.71146 2.93768 2.93798 2.94063 2.95454 2.95930 2.98159 2.99742 3.00400 3.00493 3.01821 3.02764 3.03095 3.03504 3.04705 3.05562 3.09280 3.14153 3.14999 3.16921 3.17315 3.18021 3.19031 3.20030 3.20365 3.23568 3.24475 3.41116 3.56098 3.56186 3.56697 3.58449 3.58655 3.61721 3.62560 3.63257 3.71173 3.72731 3.73174 3.73258 3.76694 3.77308 3.77865 3.79650 3.80650 3.81449 4.79755 4.79976 4.81493 4.83454 4.83793 4.86390 4.89068 4.91823 5.02328 5.22046 5.23972 5.24101 5.24365 5.25220 5.31527 5.32315 5.32449 5.48975 5.49116 5.51909 5.53407 5.53600 5.53904 5.56297 5.56358 5.60271 5.65034 49.72681 49.72960 49.73799 49.75163 49.76724 49.77300 49.78515 49.80497 49.82824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.689247 0.327527 0.379198 0.461232 0.333826 0.340109 -0.627189 0.309178 -0.556806 0.419250 0.307648 0.458629 -0.697080 0.369448 -0.880859 0.528286 -0.696076 0.364623 -0.741370 0.439088 0.326927 -0.627996 0.309506 0.307432 -0.891377 0.533602 0.446123 0.446367 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.017478 -0.010364 0.782306 0.006194 0.093794 0.008656 0.024645 -0.011058 0.088348 1.00000 1.34253752e-01 -4.11080271e-01 -5.66803009e-02 8.23759491e+01 -4.44032379e-01 7.74243765e+01 -4.07036483e-01 -1.03335807e+00 6.79602364e+01 -3.2288 -1.7619 -0.0007 -0.0003 0.0005 2.5214 25.0375 31.0647 37.7867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0373 31.0642 37.7861 44.6378 47.9158 49.6166 53.7781 59.5475 62.9987 90.8537 96.5856 108.6494 114.8959 133.4837 161.3342 166.4462 173.0707 174.8586 183.2710 189.2210 210.2574 236.8425 271.7276 281.2822 287.2199 310.9649 314.9568 319.8805 371.6841 386.7652 399.4304 450.8003 467.6040 470.3403 514.6041 538.6323 570.0339 648.0062 697.1009 742.6395 796.8099 850.9095 861.7232 927.6467 943.5910 986.8092 1013.5137 1096.5974 1422.6345 1626.2306 1628.0797 1632.5335 1638.5385 1638.7767 1647.9185 1654.4273 1665.2738 1784.8598 1798.4204 2410.7491 2612.8680 3068.1956 3291.3876 3400.6732 3427.4054 3459.5970 3469.2406 3615.1300 3644.3297 3674.5751 3816.5371 3816.8387 3851.0905 3892.1424 3895.9967 3896.3724 3912.8676 3913.2558 5.3735 5.2807 4.7101 5.1231 4.9152 3.9492 5.6426 1.1378 1.0726 3.1778 3.8785 1.2771 4.9804 1.2627 5.1438 4.4120 3.6336 1.1573 1.2933 1.1393 4.4049 4.5352 4.4996 4.8081 4.3920 1.6976 1.3066 2.1277 3.6663 2.1152 1.7318 1.0799 1.0829 1.0500 1.1263 1.0356 1.0438 1.0632 1.0452 1.0707 1.0307 1.0372 1.0422 1.0726 1.0767 1.0621 1.0539 1.0378 1.0841 1.0813 1.0809 1.0824 1.0857 1.0879 1.0718 1.0730 1.0697 1.0361 1.0406 1.1273 1.0729 1.0565 1.0652 1.0586 1.0533 1.0796 1.0792 1.0579 1.0573 1.0566 1.0445 1.0444 1.0665 1.0711 1.0723 1.0726 1.0837 1.0837 0.0020 0.0030 0.0040 0.0060 0.0066 0.0057 0.0096 0.0024 0.0025 0.0155 0.0213 0.0089 0.0387 0.0133 0.0789 0.0720 0.0641 0.0208 0.0256 0.0240 0.1147 0.1499 0.1957 0.2241 0.2135 0.0967 0.0764 0.1283 0.2984 0.1864 0.1628 0.1293 0.1395 0.1369 0.1757 0.1770 0.1998 0.2630 0.2992 0.3479 0.3856 0.4425 0.4560 0.5438 0.5648 0.6094 0.6379 0.7353 1.2928 1.6848 1.6880 1.6997 1.7175 1.7213 1.7149 1.7303 1.7478 1.9448 1.9830 3.8602 4.3156 5.8601 6.7986 7.2131 7.2902 7.6131 7.6531 8.1457 8.2735 8.4059 8.9635 8.9648 9.3191 9.5599 9.5898 9.5941 9.7757 9.7778 1.3026 1.5605 2.1050 3.9830 2.0684 6.0710 1.4723 1.4157 6.1033 12.3592 1.8752 48.5669 11.7112 137.3799 8.1629 15.0964 19.4759 216.8423 335.9118 165.1381 88.5128 42.1096 24.4292 50.1683 68.8247 15.0447 66.7537 42.5549 74.5401 45.4117 19.8204 26.8913 48.6377 93.9823 55.8307 26.2808 37.5454 159.3614 60.0394 119.3000 97.5932 35.4161 68.8670 164.0254 196.0594 129.0350 118.6142 18.8476 337.8992 83.9761 133.3442 152.1252 18.0285 60.0373 32.9032 13.7841 11.1163 10.7677 35.9583 2980.5478 1542.9201 913.0309 1077.4274 805.6431 1045.1970 1164.5607 1268.2783 351.4885 313.5420 347.4820 32.5885 29.8901 109.1803 126.2965 118.2175 166.8916 129.6200 129.5528 0.05 -0.01 -0.05 0.13 0.01 0.00 0.07 -0.01 0.00 0.01 -0.07 -0.03 0.02 -0.19 -0.08 -0.09 -0.02 0.03 0.22 0.20 0.05 0.27 0.24 0.06 0.01 -0.09 -0.03 0.01 -0.09 -0.07 0.17 0.17 0.02 0.01 -0.06 -0.02 0.02 -0.17 -0.08 0.02 -0.13 -0.06 0.01 -0.04 -0.02 0.06 0.02 -0.01 -0.14 -0.04 0.11 -0.07 -0.04 -0.01 0.01 -0.07 -0.12 0.02 -0.05 -0.11 0.01 -0.09 -0.13 -0.20 0.22 0.12 -0.17 0.34 0.17 -0.33 0.20 0.12 0.02 -0.01 0.02 -0.04 0.05 0.05 0.02 -0.05 -0.01 -0.05 -0.03 0.02 -0.08 0.10 -0.23 -0.15 0.14 -0.30 -0.06 0.10 -0.16 0.01 -0.01 -0.01 -0.03 0.17 0.06 -0.08 -0.13 0.27 -0.01 0.01 -0.20 -0.02 -0.05 -0.28 0.02 0.02 -0.01 0.06 0.02 0.00 -0.04 0.08 -0.20 0.01 0.04 -0.01 -0.02 0.07 0.02 -0.01 -0.01 -0.00 0.00 -0.07 -0.03 0.01 -0.04 -0.07 -0.11 -0.11 0.29 -0.03 -0.07 0.20 0.10 0.01 0.02 0.04 0.05 -0.07 0.20 0.02 0.01 0.08 -0.11 0.15 0.07 -0.13 0.09 0.13 -0.17 0.26 0.01 0.07 -0.01 0.03 0.03 0.03 0.01 0.12 0.02 -0.01 -0.09 0.05 0.04 0.04 0.05 0.04 0.02 0.07 0.04 0.03 0.04 -0.02 0.09 -0.15 0.08 0.18 -0.06 0.06 0.06 -0.15 -0.04 -0.17 0.19 -0.18 -0.17 0.32 -0.03 0.11 -0.11 -0.03 0.11 -0.08 -0.01 -0.40 0.19 -0.01 0.09 -0.07 0.07 -0.16 -0.18 0.04 -0.01 -0.17 -0.01 0.06 -0.13 -0.02 0.01 -0.06 -0.13 0.04 0.09 -0.06 0.06 0.01 -0.03 0.09 -0.03 -0.01 0.08 0.00 -0.06 0.12 -0.01 0.07 -0.06 0.13 0.07 -0.02 0.03 0.10 -0.18 0.33 0.06 0.05 -0.03 0.05 0.03 0.00 0.10 0.03 -0.06 -0.01 0.04 -0.10 0.05 0.06 -0.01 0.05 0.13 -0.05 0.06 0.06 0.10 -0.01 -0.02 0.08 0.08 0.04 0.15 -0.08 0.11 -0.12 -0.12 -0.02 -0.10 -0.10 -0.04 -0.15 -0.03 -0.07 0.08 -0.03 -0.07 -0.02 -0.20 -0.04 -0.15 -0.01 -0.02 0.16 0.07 -0.18 0.08 0.04 -0.07 0.09 -0.00 0.02 0.08 -0.01 0.03 0.04 -0.15 0.05 0.04 -0.08 0.03 -0.10 -0.04 -0.03 -0.17 -0.02 0.02 -0.15 -0.06 -0.08 -0.22 0.17 0.12 -0.18 0.15 0.16 -0.41 0.27 -0.04 0.10 0.05 0.03 0.21 0.07 0.03 0.16 0.06 -0.00 0.18 -0.02 0.03 0.05 0.19 0.10 0.07 0.06 0.16 -0.06 0.05 0.12 0.03 -0.09 -0.01 0.04 -0.21 -0.12 -0.05 0.00 -0.07 0.07 -0.01 0.18 0.02 -0.09 0.04 -0.11 -0.06 0.01 0.02 -0.01 0.01 -0.03 0.12 0.41 0.11 -0.09 0.05 0.01 -0.16 -0.18 -0.07 -0.15 -0.12 -0.01 -0.12 -0.02 0.07 -0.11 0.01 0.06 0.09 -0.03 -0.08 0.11 -0.00 -0.08 0.11 0.03 -0.08 0.14 0.09 -0.05 0.12 0.02 -0.09 0.07 -0.18 0.05 0.05 -0.37 0.10 0.21 -0.15 0.02 -0.09 0.07 0.00 -0.07 0.05 -0.01 -0.09 0.04 -0.01 -0.12 -0.02 0.07 0.10 0.05 0.16 0.26 0.03 0.28 0.03 0.06 0.11 -0.08 -0.06 -0.11 0.01 0.24 0.08 0.06 -0.12 -0.15 0.14 0.03 0.03 0.29 0.22 0.16 -0.09 -0.03 -0.06 -0.06 -0.03 -0.05 -0.04 -0.19 -0.09 -0.08 -0.01 -0.01 -0.03 0.20 0.07 -0.03 0.07 -0.02 -0.04 -0.09 -0.13 -0.03 -0.09 -0.10 -0.11 -0.12 0.04 -0.04 -0.09 -0.03 -0.02 -0.04 -0.03 0.03 -0.02 0.04 -0.05 -0.02 -0.01 0.07 -0.04 -0.10 0.05 0.05 -0.37 0.15 -0.19 0.17 -0.04 0.05 0.01 -0.02 0.02 0.02 -0.04 0.08 0.03 -0.05 -0.10 -0.11 0.25 -0.13 0.12 0.37 -0.19 0.24 0.18 -0.12 -0.01 0.07 0.03 0.03 -0.08 0.11 0.04 -0.06 0.16 0.05 -0.18 -0.00 -0.09 -0.17 -0.03 -0.14 0.10 -0.04 -0.07 0.06 -0.04 -0.10 -0.21 0.04 -0.10 0.07 -0.06 -0.14 -0.04 0.12 0.04 -0.03 0.13 0.08 0.00 0.12 0.09 -0.00 0.11 0.09 -0.11 0.11 0.17 -0.02 0.08 -0.00 0.05 -0.03 -0.13 0.10 -0.06 -0.05 -0.02 -0.03 -0.11 -0.10 -0.05 0.04 -0.08 0.00 0.11 -0.20 -0.03 -0.01 0.03 -0.10 -0.16 0.00 -0.08 -0.13 0.00 -0.07 -0.13 -0.01 0.12 0.10 -0.02 -0.02 -0.01 0.00 -0.03 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.01 -0.04 0.05 0.02 0.06 0.01 -0.05 -0.01 0.02 -0.01 0.05 0.07 -0.00 0.02 0.00 -0.00 0.02 0.00 0.01 -0.08 -0.02 -0.05 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 0.01 0.03 -0.01 0.00 0.02 0.04 0.01 -0.02 0.03 0.01 -0.00 0.01 0.00 0.03 0.00 -0.01 0.02 0.01 0.01 0.03 -0.02 -0.00 0.02 -0.04 0.37 -0.54 -0.04 -0.36 0.63 0.00 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.00 -0.02 0.01 0.01 0.02 0.00 -0.01 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.03 0.15 0.06 -0.07 -0.02 0.08 0.01 0.00 0.01 -0.43 -0.44 -0.22 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.47 0.44 0.29 -0.00 -0.01 -0.01 0.02 0.02 0.02 0.01 0.03 -0.00 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.00 0.09 -0.10 -0.01 -0.04 0.10 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.07 0.11 0.09 0.24 0.03 0.33 -0.03 0.10 0.04 0.11 -0.03 0.06 -0.12 -0.52 -0.24 -0.26 0.03 0.10 0.04 -0.08 -0.05 0.06 -0.12 -0.11 0.14 -0.02 0.03 0.10 -0.02 0.02 0.16 0.13 0.03 0.10 -0.00 -0.02 -0.08 0.02 -0.06 -0.02 -0.08 0.00 0.09 -0.07 0.11 0.10 -0.04 0.09 -0.09 0.01 -0.07 -0.13 -0.03 -0.05 -0.12 -0.03 -0.03 -0.10 -0.03 0.00 -0.14 -0.05 -0.04 0.06 -0.02 0.06 0.05 0.04 -0.07 0.07 0.02 0.00 0.01 0.11 -0.09 0.01 0.12 -0.10 -0.03 0.08 -0.08 0.05 -0.05 0.10 -0.03 -0.08 0.00 -0.03 -0.15 0.04 0.06 -0.09 -0.03 0.04 0.04 -0.08 -0.15 0.36 0.30 0.13 -0.10 -0.30 -0.02 0.07 0.01 0.02 0.06 -0.06 0.09 0.09 -0.12 0.07 0.08 -0.07 -0.18 0.01 -0.08 0.09 0.06 -0.12 -0.09 -0.07 0.15 -0.09 -0.08 0.15 -0.11 -0.10 0.05 -0.11 -0.10 0.05 -0.06 -0.10 -0.09 -0.05 -0.06 -0.06 -0.05 0.09 0.03 -0.05 0.02 0.03 -0.07 0.13 0.07 0.10 0.09 0.06 0.12 0.02 0.30 0.03 0.16 -0.07 0.18 -0.01 -0.08 0.15 0.00 -0.05 0.15 0.01 -0.04 -0.10 -0.11 0.04 0.02 -0.03 -0.00 -0.07 -0.01 -0.07 0.04 -0.03 0.01 -0.02 0.01 -0.05 0.08 -0.42 -0.13 -0.48 -0.10 0.63 -0.05 -0.00 0.02 0.13 0.19 0.13 -0.02 0.01 -0.05 -0.01 0.01 -0.05 -0.00 0.06 0.05 -0.00 0.01 -0.02 0.03 0.03 0.03 0.03 -0.04 -0.01 -0.05 0.00 -0.02 -0.03 0.02 -0.01 0.00 -0.02 -0.03 -0.05 -0.03 0.04 0.01 0.01 -0.00 -0.00 0.01 -0.03 0.06 0.04 0.02 0.03 0.02 0.02 0.03 0.10 -0.09 0.02 0.00 0.05 0.04 -0.01 0.01 0.03 -0.00 0.02 0.03 -0.01 0.01 -0.07 0.00 0.01 0.12 -0.06 -0.01 -0.28 0.00 -0.31 0.05 -0.06 -0.04 0.03 0.10 0.12 -0.02 0.04 0.08 -0.27 -0.07 0.15 0.13 -0.10 -0.04 0.12 -0.10 -0.04 0.02 0.19 0.20 0.03 0.19 0.16 0.14 -0.11 -0.04 0.00 0.12 0.13 -0.01 -0.00 0.06 -0.01 -0.07 0.05 0.07 -0.09 0.01 0.06 -0.08 -0.03 -0.12 -0.03 -0.08 -0.09 0.01 -0.09 -0.00 0.25 -0.10 -0.01 0.23 -0.13 -0.01 0.19 -0.16 -0.12 -0.07 -0.04 -0.11 0.01 -0.07 -0.17 -0.14 0.08 -0.05 -0.09 0.01 -0.03 -0.09 -0.03 -0.06 -0.09 0.01 0.07 -0.09 0.01 0.01 -0.00 0.07 -0.43 0.08 -0.26 -0.06 0.01 0.02 0.02 -0.03 0.00 -0.06 0.62 0.17 -0.28 -0.01 0.34 0.01 -0.01 -0.01 0.09 0.06 0.01 0.03 -0.04 -0.01 0.01 -0.04 -0.00 -0.06 -0.07 -0.06 0.01 -0.03 -0.01 -0.01 -0.01 -0.05 -0.02 0.05 -0.04 0.03 0.00 0.02 0.03 0.00 0.02 0.01 0.01 -0.02 -0.05 -0.02 0.04 -0.02 -0.04 0.01 -0.02 -0.00 -0.00 0.02 -0.05 0.00 -0.00 0.03 -0.01 0.00 -0.11 0.17 0.03 -0.05 0.12 -0.01 0.03 -0.02 -0.00 0.02 -0.00 0.01 0.06 -0.01 0.02 0.01 0.01 -0.05 0.06 0.04 -0.05 0.06 0.04 -0.04 0.06 0.05 -0.00 0.05 -0.13 -0.22 -0.15 0.25 0.01 0.15 0.30 0.14 -0.13 -0.08 0.23 0.04 0.07 -0.03 0.02 -0.11 -0.05 0.03 -0.08 0.29 -0.08 0.01 0.02 0.00 -0.07 -0.18 -0.14 0.24 -0.17 -0.17 0.28 0.02 0.07 -0.14 0.02 0.06 -0.12 0.16 0.17 0.11 0.16 0.16 0.12 -0.06 -0.02 -0.08 -0.04 0.01 -0.05 -0.08 -0.04 -0.10 -0.02 -0.03 0.01 -0.02 0.03 -0.10 -0.02 0.04 -0.11 0.02 -0.01 -0.02 0.00 0.01 -0.02 -0.06 -0.02 0.02 0.06 0.03 -0.07 -0.07 0.29 0.05 0.13 0.28 0.19 -0.08 0.30 0.08 0.06 -0.01 -0.01 0.21 0.06 0.15 -0.15 -0.08 0.15 -0.05 0.06 0.04 -0.16 -0.06 -0.03 0.07 -0.02 -0.05 0.04 -0.03 -0.03 -0.19 -0.09 -0.05 0.07 -0.05 -0.07 0.16 -0.07 0.11 0.13 -0.03 0.06 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.05 -0.03 -0.03 -0.05 -0.01 0.02 0.02 0.01 0.02 0.10 -0.00 0.08 0.03 0.01 -0.17 -0.11 -0.11 -0.14 -0.20 0.21 -0.25 -0.25 0.12 0.08 -0.10 -0.06 0.07 -0.09 -0.04 0.05 -0.09 -0.04 -0.02 -0.01 0.01 0.06 0.03 -0.05 0.12 0.03 -0.01 0.04 0.03 -0.05 0.06 -0.08 0.01 -0.10 0.14 0.13 -0.20 0.15 -0.22 -0.00 -0.05 -0.03 0.18 0.22 0.18 0.03 -0.09 -0.01 0.05 -0.11 -0.00 0.26 0.12 0.12 0.03 -0.06 -0.01 -0.06 -0.06 0.06 -0.05 -0.03 0.10 0.03 0.07 -0.08 0.05 0.09 -0.06 -0.20 0.08 -0.13 -0.27 -0.02 -0.13 0.16 -0.01 0.21 0.12 -0.05 0.16 0.21 0.07 0.27 -0.02 -0.03 0.02 -0.03 0.05 -0.20 0.02 0.10 -0.19 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.03 -0.02 0.11 -0.12 0.01 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.20 -0.06 0.10 0.04 -0.15 -0.01 -0.04 -0.02 0.19 0.17 0.10 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.21 0.22 0.12 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.05 -0.07 0.02 -0.31 0.52 0.03 -0.30 0.52 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.02 0.03 0.02 -0.07 0.04 -0.02 -0.02 0.04 0.03 -0.02 -0.00 -0.01 0.03 0.24 0.05 0.13 -0.00 -0.12 -0.06 -0.04 -0.03 0.38 0.43 0.23 -0.01 0.01 0.01 -0.01 0.00 0.01 0.33 0.42 0.23 -0.02 -0.00 0.02 0.04 0.00 -0.03 0.03 0.01 -0.05 -0.01 -0.03 0.03 -0.01 -0.03 0.03 0.02 -0.02 0.03 0.04 -0.01 0.00 -0.02 0.02 -0.04 -0.01 0.04 -0.03 -0.03 0.00 -0.05 -0.01 -0.02 0.02 -0.02 0.14 -0.21 -0.04 0.12 -0.23 0.02 -0.03 -0.02 0.02 -0.03 -0.01 0.04 -0.02 -0.02 -0.00 -0.03 0.03 -0.03 -0.02 -0.06 0.63 -0.16 0.46 0.05 -0.03 -0.07 -0.01 0.01 0.01 -0.01 0.40 0.13 -0.21 -0.03 0.30 0.00 -0.01 -0.00 0.06 0.05 0.03 -0.01 0.02 0.03 -0.00 0.03 0.02 0.01 0.02 0.01 -0.02 0.02 0.02 -0.00 -0.02 -0.02 -0.02 0.00 -0.04 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.06 0.09 0.02 -0.02 0.03 -0.03 -0.00 0.02 -0.03 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.09 -0.02 -0.02 -0.10 -0.05 0.04 -0.10 -0.05 0.25 0.03 0.08 0.04 -0.05 0.08 0.10 -0.13 -0.04 -0.13 0.08 0.04 -0.12 0.23 0.25 0.23 0.06 0.00 0.16 0.08 0.02 0.07 0.08 0.15 0.25 0.09 -0.11 0.02 -0.05 0.08 0.02 -0.08 0.07 0.08 0.02 -0.15 0.06 0.02 -0.19 0.02 -0.11 0.01 0.02 -0.07 0.05 -0.09 -0.05 -0.03 -0.09 -0.11 -0.01 -0.15 -0.06 -0.04 -0.10 -0.06 -0.04 -0.15 -0.24 -0.16 0.11 -0.04 -0.04 -0.08 0.20 0.09 -0.09 0.21 0.10 -0.11 0.16 0.08 0.08 0.01 -0.09 0.09 -0.02 -0.07 0.09 0.06 -0.13 0.09 -0.03 0.01 -0.11 0.08 -0.16 0.13 0.05 0.01 -0.02 0.11 -0.03 0.11 -0.09 -0.03 0.26 -0.13 -0.24 -0.02 0.15 -0.16 -0.00 0.19 -0.00 -0.06 0.07 -0.11 0.02 0.13 -0.16 0.10 0.00 -0.01 0.09 0.02 -0.05 -0.12 -0.07 0.18 -0.11 -0.07 0.23 -0.02 0.10 -0.01 -0.06 0.08 0.04 -0.05 -0.13 0.08 -0.06 -0.16 0.10 -0.06 -0.13 0.08 -0.13 -0.09 -0.04 -0.17 -0.18 -0.24 0.03 -0.01 -0.15 0.03 0.13 0.10 0.00 0.13 0.16 0.11 0.10 0.05 -0.11 -0.07 0.16 -0.12 -0.08 0.06 -0.02 -0.18 0.18 -0.01 -0.10 0.05 0.03 -0.01 0.03 -0.06 0.01 -0.02 0.07 -0.20 -0.00 0.10 -0.08 -0.05 0.15 -0.07 -0.08 0.02 -0.16 -0.10 0.00 -0.19 -0.29 0.08 -0.04 -0.05 0.01 -0.04 -0.02 -0.00 0.00 -0.03 0.00 0.14 0.07 -0.04 0.20 0.12 -0.04 0.19 0.16 0.01 -0.15 -0.00 0.06 -0.10 -0.03 0.07 0.20 -0.07 0.08 0.12 -0.08 0.11 0.37 0.08 -0.08 -0.04 -0.03 -0.11 -0.20 -0.09 0.08 -0.03 -0.03 0.03 0.10 0.09 0.00 0.12 0.13 0.06 0.09 0.07 -0.07 0.25 0.05 -0.07 -0.03 0.03 -0.02 -0.03 0.07 0.06 -0.04 0.14 0.07 -0.09 -0.10 -0.23 0.02 -0.13 -0.04 0.20 0.02 -0.07 0.05 0.05 0.01 -0.01 -0.10 0.04 -0.07 -0.02 0.08 -0.08 -0.05 -0.20 0.16 -0.01 0.07 -0.01 0.11 -0.16 0.08 -0.12 -0.11 -0.07 -0.12 0.05 -0.19 -0.09 0.07 -0.21 -0.03 0.01 0.16 0.02 0.01 0.13 -0.01 0.07 0.07 -0.02 0.07 0.05 -0.04 0.06 0.09 -0.01 -0.09 -0.08 -0.06 -0.05 0.03 0.08 -0.28 -0.12 -0.04 0.20 0.01 0.21 0.24 -0.00 0.19 0.27 0.00 0.18 0.06 -0.22 -0.04 0.09 0.08 -0.07 0.12 0.17 -0.10 0.11 0.08 0.05 0.03 0.16 -0.02 -0.23 0.05 -0.08 -0.02 -0.19 0.01 0.01 -0.01 -0.02 -0.06 0.03 0.10 -0.01 0.10 0.02 -0.09 0.12 0.06 0.14 -0.10 0.03 0.05 0.00 0.07 -0.17 0.04 -0.09 -0.16 0.11 -0.03 0.05 0.20 0.01 0.03 0.20 -0.00 -0.00 -0.18 -0.02 -0.04 -0.19 0.01 -0.11 -0.12 0.04 -0.12 -0.09 0.05 -0.09 -0.14 0.02 -0.01 -0.04 -0.03 0.05 0.20 0.13 -0.30 -0.07 -0.01 0.16 -0.11 0.12 0.20 -0.13 0.09 0.21 -0.11 0.10 0.04 0.22 -0.01 -0.08 -0.03 0.05 -0.06 -0.04 0.07 -0.10 -0.03 0.04 -0.03 0.04 0.03 -0.01 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.02 -0.06 -0.33 0.12 0.40 0.00 0.07 0.01 0.04 0.07 0.02 0.37 -0.41 0.09 -0.01 0.09 0.00 0.01 0.00 0.00 0.03 -0.06 -0.00 -0.03 -0.01 0.04 -0.03 0.11 -0.15 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.11 -0.07 -0.04 0.11 -0.03 -0.04 0.10 -0.11 -0.08 0.01 -0.03 -0.02 0.09 0.25 0.16 -0.33 -0.06 -0.03 -0.00 0.05 0.01 0.10 -0.04 -0.05 0.03 0.06 -0.01 -0.07 0.00 0.05 0.03 0.02 -0.02 0.03 0.02 -0.02 0.08 0.01 0.02 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.02 0.01 0.00 0.03 -0.05 -0.32 0.09 0.35 -0.00 -0.03 -0.01 -0.02 -0.04 -0.01 0.30 -0.37 0.07 -0.01 -0.05 -0.01 -0.01 0.02 -0.02 0.00 -0.05 -0.03 -0.00 -0.04 0.03 0.00 0.07 -0.14 0.02 0.02 0.01 -0.00 0.01 0.03 -0.04 0.03 0.02 -0.04 0.02 0.02 -0.04 0.04 0.03 -0.04 0.03 0.02 -0.14 -0.38 -0.23 0.46 0.06 0.05 0.05 -0.04 -0.00 -0.09 0.09 0.08 0.03 -0.07 -0.01 -0.04 -0.03 0.05 -0.10 -0.01 0.06 -0.08 -0.03 0.08 -0.02 -0.02 0.12 -0.01 0.07 -0.02 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.01 -0.01 0.03 0.15 -0.05 -0.18 -0.01 0.12 0.03 0.01 0.13 0.09 -0.16 0.20 -0.03 0.00 0.06 0.00 -0.03 0.01 -0.00 -0.04 0.05 -0.01 0.02 0.04 -0.03 0.01 -0.03 0.07 -0.04 -0.02 -0.02 0.03 -0.00 -0.10 0.13 -0.10 -0.05 0.14 -0.01 -0.05 0.13 -0.19 -0.14 -0.04 0.04 0.03 -0.16 -0.43 -0.27 0.54 0.08 0.05 0.05 -0.05 -0.01 -0.10 0.10 0.06 0.02 -0.10 -0.02 0.04 0.03 -0.04 -0.01 0.05 0.01 -0.05 0.03 -0.00 -0.01 0.04 -0.01 0.21 -0.06 0.14 0.08 0.08 -0.07 0.15 -0.18 0.12 0.06 -0.05 -0.02 0.10 -0.03 -0.04 0.23 -0.01 0.00 0.17 -0.01 0.11 0.06 -0.01 -0.02 0.24 -0.05 -0.15 -0.01 0.04 -0.07 -0.05 0.05 -0.15 -0.23 0.02 -0.05 -0.20 0.02 -0.01 -0.01 0.05 0.00 0.18 0.30 -0.02 0.02 0.02 0.01 0.06 -0.04 0.08 -0.29 -0.22 -0.19 0.05 0.04 0.02 0.05 0.06 0.01 0.04 0.04 0.02 -0.11 -0.14 0.10 -0.10 -0.14 0.11 -0.10 -0.13 0.08 -0.26 0.04 -0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.03 0.03 -0.02 -0.02 -0.04 -0.10 0.09 -0.08 -0.02 0.02 0.08 -0.20 0.16 0.01 -0.01 -0.00 0.04 -0.02 -0.04 -0.04 -0.05 0.13 0.01 -0.06 0.17 -0.00 0.03 -0.01 -0.08 -0.03 0.13 0.03 -0.01 0.01 0.05 0.02 0.10 -0.08 0.03 -0.05 -0.07 0.03 -0.02 -0.02 0.01 0.00 0.30 0.24 -0.21 0.00 0.01 0.03 0.10 -0.09 0.18 -0.49 -0.33 -0.23 -0.04 -0.02 -0.01 -0.04 -0.06 -0.01 -0.02 -0.03 0.00 0.13 0.10 -0.09 0.11 0.12 -0.08 0.11 0.09 -0.07 -0.12 0.07 -0.12 0.01 -0.00 0.01 0.02 -0.08 0.05 0.06 -0.01 -0.05 0.05 0.02 0.15 -0.02 0.01 -0.01 -0.04 0.18 -0.13 0.03 -0.02 -0.01 0.05 -0.02 -0.03 0.03 -0.01 0.12 0.02 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.02 0.08 0.01 0.01 -0.01 0.02 0.00 0.01 -0.13 0.02 -0.06 -0.16 -0.03 -0.06 0.03 0.02 0.00 -0.35 -0.20 0.34 -0.04 -0.05 -0.02 -0.18 0.12 -0.26 0.57 0.23 0.16 -0.01 -0.01 -0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.01 0.06 0.03 -0.03 0.05 0.05 -0.04 0.04 0.02 -0.03 -0.04 -0.02 -0.00 0.01 0.02 0.01 -0.09 -0.29 0.11 0.12 -0.02 -0.27 -0.03 -0.08 -0.08 0.00 -0.01 0.00 0.24 -0.31 0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.19 -0.00 0.00 0.00 -0.00 -0.07 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.01 0.01 0.09 0.06 0.05 -0.02 0.01 -0.03 -0.08 0.29 0.39 -0.01 0.01 0.02 -0.11 0.26 -0.17 0.24 -0.26 -0.26 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 0.06 0.01 0.07 0.04 -0.09 0.07 -0.08 -0.00 -0.01 -0.00 0.02 0.05 -0.02 -0.01 -0.00 0.06 0.04 0.02 -0.06 0.65 0.05 -0.03 0.04 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.03 -0.01 0.10 -0.05 -0.01 0.03 -0.26 -0.11 -0.59 0.00 0.01 0.00 0.08 0.09 0.05 -0.00 0.00 -0.00 0.01 0.04 0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.10 -0.18 -0.01 0.10 -0.10 0.02 0.12 -0.01 -0.04 -0.01 0.23 0.45 -0.13 -0.10 0.01 0.51 -0.02 -0.05 -0.01 -0.09 0.02 0.02 0.20 -0.27 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 -0.01 -0.04 -0.00 0.01 0.00 -0.03 0.08 0.02 0.00 0.00 -0.00 0.03 -0.01 0.07 0.01 -0.01 0.00 0.04 0.04 0.01 -0.02 0.01 -0.02 -0.05 0.26 0.31 0.00 0.00 -0.00 -0.10 -0.16 -0.14 0.06 0.08 0.06 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.06 -0.08 0.01 -0.12 -0.10 -0.07 0.05 -0.09 0.01 0.02 0.00 -0.11 -0.17 0.04 -0.11 0.02 -0.31 -0.00 0.04 0.03 -0.04 -0.01 -0.00 0.19 -0.28 0.12 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.03 0.02 0.00 -0.20 -0.01 0.02 0.00 -0.01 0.06 0.04 0.00 0.00 -0.00 0.02 -0.07 0.00 0.01 -0.01 0.00 0.04 0.04 -0.01 -0.03 0.02 -0.01 0.16 0.29 0.02 -0.01 -0.05 -0.04 0.14 -0.16 0.18 -0.03 0.48 0.46 -0.00 0.00 0.00 -0.01 -0.03 -0.02 0.03 0.01 0.00 0.01 -0.01 0.00 0.05 -0.08 0.04 0.04 0.09 0.04 -0.07 0.03 -0.05 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.22 -0.06 -0.04 0.01 -0.05 0.06 0.00 0.01 -0.01 -0.04 0.04 0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 -0.04 0.02 0.01 -0.00 0.02 -0.01 -0.03 0.00 -0.18 0.77 0.10 -0.00 -0.01 0.01 -0.18 -0.29 0.03 -0.01 0.01 0.00 0.02 0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.04 0.04 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.04 -0.05 -0.09 -0.02 0.05 0.26 -0.03 -0.28 -0.02 0.02 -0.02 -0.15 -0.19 0.02 0.69 -0.06 0.26 0.01 0.02 0.01 -0.04 0.04 0.02 0.03 -0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.03 -0.00 0.01 0.00 0.01 -0.00 0.01 0.01 0.01 0.00 0.02 -0.02 0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.13 0.07 -0.14 -0.01 -0.02 -0.00 0.05 0.12 0.08 0.09 0.10 0.09 0.01 -0.01 -0.00 0.03 0.05 0.05 -0.07 -0.03 0.01 -0.01 0.01 0.01 -0.15 0.27 -0.17 -0.10 -0.34 -0.15 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.08 -0.13 0.03 0.11 -0.00 -0.07 -0.00 0.03 0.02 -0.01 0.01 0.01 -0.02 0.06 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.15 -0.00 -0.00 -0.00 -0.01 0.08 0.06 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.01 0.01 -0.05 -0.04 -0.03 0.01 -0.00 -0.01 -0.44 -0.11 0.56 0.04 0.01 -0.02 0.17 -0.20 0.19 -0.49 -0.06 -0.03 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 0.08 -0.11 -0.04 -0.13 -0.05 0.07 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.02 0.20 -0.02 0.18 -0.07 0.16 0.26 0.08 -0.00 -0.01 0.04 -0.07 0.04 0.00 0.00 0.01 0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.15 -0.00 -0.04 -0.00 0.03 0.00 -0.08 -0.10 -0.24 -0.01 0.00 0.01 -0.00 -0.28 -0.16 0.01 0.02 0.02 -0.30 -0.24 -0.24 -0.01 0.00 -0.00 0.00 0.08 0.05 0.01 -0.00 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.13 0.33 0.17 0.25 0.02 0.37 -0.07 -0.15 -0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.31 -0.03 0.21 -0.04 -0.19 -0.05 0.09 -0.02 -0.01 -0.04 0.07 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 0.02 0.08 0.01 0.12 -0.00 -0.01 -0.00 -0.10 -0.06 -0.21 -0.01 -0.02 0.00 -0.07 0.29 0.04 0.00 -0.02 -0.02 0.24 0.20 0.16 0.01 -0.00 0.00 -0.10 -0.09 0.08 0.01 -0.00 -0.02 0.06 -0.05 0.08 -0.10 0.09 0.08 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.03 -0.07 -0.18 0.40 0.20 0.31 0.03 -0.30 0.07 0.07 0.00 0.01 0.00 -0.05 -0.08 0.02 0.01 0.00 -0.09 -0.20 -0.38 0.07 0.09 0.00 -0.00 -0.05 0.07 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.51 -0.01 0.02 0.01 -0.01 0.00 -0.19 0.38 -0.08 -0.01 0.00 0.01 -0.02 -0.16 -0.12 0.01 0.01 0.02 -0.05 -0.07 0.04 0.01 -0.00 0.01 0.04 -0.06 -0.10 -0.01 0.01 0.01 -0.10 -0.11 -0.11 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.16 -0.12 -0.16 0.03 0.13 -0.38 0.00 0.01 0.00 -0.03 -0.05 0.02 -0.04 0.01 -0.08 -0.11 0.15 0.33 0.09 -0.01 -0.01 0.04 -0.04 0.00 0.00 -0.01 0.01 0.06 -0.02 -0.05 -0.00 -0.01 0.00 0.06 -0.02 -0.34 -0.06 0.06 -0.01 -0.15 0.20 -0.13 -0.01 -0.01 0.01 -0.07 0.28 0.03 0.02 -0.01 -0.01 0.03 0.23 -0.38 -0.00 0.00 -0.01 0.05 0.05 -0.03 0.00 0.00 0.02 -0.12 -0.08 -0.14 0.01 -0.12 -0.09 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.04 0.18 -0.13 -0.18 -0.07 -0.12 0.41 0.00 -0.01 0.00 0.04 0.07 -0.02 -0.32 0.02 -0.15 -0.08 -0.08 0.10 0.05 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.13 0.02 0.37 -0.02 0.02 -0.00 -0.07 -0.24 -0.32 -0.01 0.00 0.01 -0.02 0.02 -0.03 0.00 -0.01 0.01 0.01 0.08 -0.11 0.00 -0.00 0.00 -0.04 -0.03 0.04 -0.00 -0.00 -0.02 0.12 0.09 0.14 0.01 0.11 0.08 0.01 -0.01 -0.01 0.03 0.07 0.04 -0.09 -0.02 -0.01 0.03 0.01 0.01 -0.31 0.36 0.17 0.07 -0.32 -0.22 -0.05 0.04 -0.08 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.05 0.01 -0.07 0.06 0.05 -0.09 0.00 -0.01 0.00 0.04 -0.06 0.02 -0.00 0.01 -0.02 -0.07 0.03 0.08 -0.00 -0.01 0.02 0.01 -0.01 -0.08 0.08 -0.09 0.01 -0.04 0.01 -0.03 -0.00 0.00 0.01 -0.02 -0.04 -0.06 -0.01 0.03 -0.04 0.01 -0.35 0.61 -0.01 0.00 -0.01 0.04 0.07 0.00 0.00 0.00 0.01 -0.07 -0.09 -0.09 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.12 0.05 0.17 0.27 -0.14 -0.26 0.16 -0.17 0.37 -0.00 -0.01 -0.01 0.05 0.04 -0.01 -0.04 -0.00 0.09 -0.00 -0.00 0.02 0.08 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.07 -0.00 0.12 0.00 -0.00 -0.00 -0.03 0.03 -0.03 -0.01 -0.00 0.01 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.06 -0.02 -0.01 -0.02 0.25 0.40 0.33 0.06 0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.07 -0.05 0.09 0.02 0.01 -0.04 0.03 0.02 0.39 -0.34 -0.28 0.35 -0.13 -0.30 0.00 -0.01 0.04 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.03 -0.00 0.04 -0.16 -0.25 0.04 -0.05 0.01 0.00 0.03 -0.05 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.34 0.01 0.42 -0.00 0.00 -0.00 -0.06 0.10 -0.05 0.01 0.00 -0.01 0.02 0.02 0.05 0.00 0.04 -0.02 -0.13 -0.08 -0.13 -0.01 -0.00 -0.01 0.00 0.06 0.04 -0.01 -0.00 -0.02 0.08 0.06 0.11 0.01 0.09 0.07 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.03 0.03 -0.09 -0.24 0.11 0.23 0.21 -0.23 0.52 0.00 -0.02 -0.01 0.08 0.09 -0.02 -0.12 0.00 0.04 -0.05 0.01 0.11 -0.03 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 0.13 -0.03 -0.39 0.01 -0.01 0.00 -0.06 0.30 0.08 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.01 0.05 -0.03 0.15 0.00 0.00 -0.00 -0.03 -0.01 0.03 -0.03 -0.02 0.01 0.25 0.49 0.34 0.10 -0.12 -0.11 0.01 -0.01 -0.00 0.02 0.04 0.03 -0.05 -0.01 -0.01 0.02 -0.02 -0.02 -0.24 0.18 0.21 -0.15 0.09 0.15 -0.05 0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.25 0.06 0.50 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 0.01 -0.00 -0.15 0.01 -0.05 0.03 -0.03 0.00 -0.17 -0.09 -0.44 0.00 0.00 -0.01 0.02 -0.03 0.02 0.01 -0.01 -0.03 0.13 -0.09 0.37 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.05 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 0.02 0.00 0.02 0.19 -0.03 -0.30 -0.25 0.02 0.19 -0.11 0.05 -0.05 0.00 0.00 -0.00 -0.01 -0.04 0.01 0.01 0.00 0.03 -0.14 0.33 0.47 0.04 0.00 -0.00 -0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.03 -0.06 -0.08 0.01 0.44 0.00 0.00 -0.00 0.17 0.30 0.49 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 0.09 0.01 0.13 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.02 -0.04 -0.04 -0.05 0.06 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.08 -0.01 0.13 0.08 0.02 -0.05 -0.08 0.04 -0.07 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.01 -0.00 -0.02 0.01 0.03 -0.04 0.27 0.04 -0.02 -0.28 0.35 -0.16 -0.01 0.01 0.00 0.09 -0.02 -0.11 -0.00 -0.00 0.01 0.04 -0.00 -0.03 0.09 -0.10 0.04 -0.02 -0.01 -0.05 -0.02 0.00 -0.02 0.12 -0.09 0.28 -0.03 -0.00 0.00 0.16 0.22 0.07 0.00 -0.05 -0.00 0.22 0.47 0.21 0.01 -0.01 0.00 -0.05 0.17 -0.11 -0.12 0.04 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.25 -0.11 -0.07 0.03 0.02 -0.03 -0.14 -0.39 0.12 -0.28 0.08 0.39 -0.02 -0.04 0.01 0.28 0.04 -0.02 0.09 -0.11 0.05 -0.01 0.01 0.00 0.06 -0.01 -0.07 -0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.07 0.03 0.04 -0.04 0.01 -0.02 0.01 -0.02 0.14 -0.10 0.30 -0.00 -0.00 -0.00 0.02 0.03 0.02 -0.00 0.02 0.00 -0.06 -0.14 -0.06 -0.01 0.01 -0.00 0.06 -0.15 0.09 0.12 -0.04 -0.06 0.02 0.01 0.01 -0.04 -0.17 -0.10 -0.19 -0.01 -0.00 0.01 0.02 -0.01 0.07 -0.18 0.21 -0.21 -0.20 -0.03 0.05 -0.02 0.01 -0.02 -0.01 0.02 0.09 0.28 -0.09 0.22 -0.06 -0.30 -0.01 -0.02 0.03 0.38 0.05 -0.03 0.16 -0.21 0.10 -0.02 0.01 0.01 0.13 -0.03 -0.17 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.14 -0.16 0.06 0.04 -0.03 0.03 -0.03 0.00 -0.02 0.17 -0.12 0.38 -0.01 -0.00 -0.00 0.03 0.04 0.03 -0.00 0.03 0.00 -0.13 -0.26 -0.12 -0.01 0.01 -0.00 0.03 -0.10 0.09 0.08 -0.03 -0.05 -0.02 -0.01 -0.01 0.04 0.18 0.10 0.21 0.02 0.00 -0.00 -0.01 0.01 -0.02 0.04 -0.06 0.07 0.05 -0.02 0.07 -0.02 0.01 0.01 0.01 -0.02 -0.08 -0.21 0.07 -0.16 0.04 0.22 0.01 0.03 -0.02 -0.22 -0.03 0.02 -0.01 0.01 -0.01 -0.04 0.03 0.02 0.29 -0.06 -0.36 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.29 -0.34 0.12 -0.04 0.02 -0.02 0.02 -0.00 0.01 -0.10 0.07 -0.22 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.02 -0.04 0.01 0.03 -0.01 -0.01 -0.03 -0.02 -0.01 0.08 0.34 0.20 0.39 0.03 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.01 0.03 0.02 0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.05 -0.14 0.04 -0.11 0.03 0.14 0.00 -0.02 -0.01 0.13 0.02 -0.01 -0.02 0.03 -0.01 0.04 -0.02 -0.01 -0.27 0.05 0.34 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.28 0.32 -0.12 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.07 -0.05 0.14 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.02 -0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.04 -0.03 -0.02 0.10 0.42 0.24 0.49 0.04 0.00 0.00 0.01 -0.00 0.00 -0.04 0.03 -0.04 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.04 0.02 -0.06 0.01 0.06 -0.02 -0.17 -0.01 0.11 0.02 -0.01 0.06 -0.07 0.03 -0.01 0.01 0.00 0.05 -0.01 -0.06 0.01 0.01 -0.00 -0.14 -0.01 -0.03 0.05 -0.06 0.02 0.02 0.06 0.02 -0.01 0.00 -0.01 0.06 -0.04 0.13 0.03 0.01 0.00 -0.19 -0.23 -0.07 0.00 0.01 0.00 -0.04 -0.11 -0.05 0.04 -0.04 0.01 -0.19 0.49 -0.37 -0.44 0.13 0.19 -0.00 -0.00 -0.00 0.01 0.03 0.02 0.04 0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 0.05 -0.04 -0.04 -0.01 -0.27 0.09 0.09 0.01 0.01 -0.02 -0.06 -0.19 0.06 -0.15 0.04 0.21 0.07 0.04 -0.08 0.07 0.00 -0.01 0.10 -0.13 0.06 0.00 -0.00 -0.00 -0.04 0.01 0.05 0.01 -0.01 0.00 -0.09 -0.02 0.06 -0.05 0.05 -0.02 -0.13 0.13 -0.07 -0.01 -0.00 -0.00 0.02 -0.01 0.05 -0.02 -0.01 0.00 0.15 0.19 0.05 -0.00 0.02 0.00 -0.07 -0.15 -0.07 0.01 -0.01 0.00 -0.04 0.09 -0.10 -0.10 0.03 0.04 0.01 0.00 0.00 -0.01 -0.07 -0.04 -0.10 -0.01 -0.00 -0.01 -0.04 0.02 -0.14 0.36 -0.37 0.34 0.40 0.06 0.24 -0.08 -0.05 -0.00 -0.01 0.01 0.03 0.07 -0.02 0.05 -0.01 -0.08 -0.01 0.05 -0.00 -0.17 -0.02 0.01 0.13 -0.18 0.08 0.00 -0.00 -0.00 -0.03 0.00 0.04 -0.00 -0.00 0.00 0.08 -0.01 0.01 -0.04 0.04 -0.01 -0.02 0.01 -0.04 0.02 -0.00 0.01 -0.07 0.04 -0.16 -0.04 -0.01 0.00 0.29 0.36 0.10 -0.01 0.02 0.00 -0.09 -0.21 -0.10 0.01 -0.01 0.00 -0.08 0.21 -0.15 -0.19 0.05 0.08 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.01 0.02 -0.01 0.08 -0.20 0.21 -0.22 -0.24 -0.02 0.45 -0.15 -0.11 0.00 -0.00 -0.00 -0.01 -0.04 0.01 -0.05 0.01 0.07 -0.00 0.38 0.12 0.01 -0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 0.67 -0.01 -0.05 0.00 -0.00 0.00 0.12 -0.53 0.04 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.05 -0.03 -0.00 -0.01 0.00 -0.01 0.16 -0.04 -0.08 0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.05 -0.07 0.10 0.06 -0.02 -0.09 0.04 -0.03 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 -0.03 0.42 0.52 -0.23 0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 0.12 -0.05 0.24 0.00 -0.00 0.00 -0.34 0.35 -0.31 -0.00 0.00 -0.00 0.03 -0.02 0.08 0.01 -0.01 0.01 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.04 -0.05 0.04 -0.14 -0.07 0.05 -0.15 0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.61 -0.25 0.35 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 0.01 -0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.55 0.17 -0.27 0.00 0.00 -0.00 -0.05 0.00 -0.01 -0.00 -0.00 0.01 0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.04 0.04 -0.01 0.00 0.05 -0.06 0.05 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.50 0.24 -0.30 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 0.04 0.01 0.20 -0.00 -0.00 0.00 0.00 0.61 0.25 -0.33 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.01 0.00 -0.00 -0.06 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.04 0.03 -0.00 -0.00 0.03 -0.03 -0.04 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.01 0.14 -0.06 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.02 0.93 -0.05 0.00 0.00 0.00 -0.16 -0.06 0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.01 -0.00 -0.01 -0.19 0.03 0.12 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.00 0.02 0.00 -0.02 0.03 0.09 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.23 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 0.03 -0.05 0.00 0.03 0.78 -0.06 -0.54 -0.00 -0.04 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.03 0.02 -0.04 0.05 -0.08 -0.03 -0.08 -0.03 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.13 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.00 0.00 -0.00 -0.00 0.06 0.02 -0.04 -0.01 -0.00 0.00 0.12 0.02 -0.03 -0.01 -0.01 -0.00 0.12 -0.09 -0.05 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.11 -0.00 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 -0.04 -0.13 -0.09 -0.06 0.41 -0.41 0.67 0.11 0.27 0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.05 -0.01 -0.07 0.03 -0.04 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.02 -0.01 -0.00 0.00 0.09 0.03 -0.04 -0.03 -0.04 -0.01 0.21 -0.16 -0.10 0.00 -0.00 0.00 -0.03 0.04 -0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.16 0.12 0.07 -0.15 0.14 -0.24 0.30 0.77 0.25 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.11 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.01 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.05 0.01 -0.02 -0.01 0.03 0.01 0.28 -0.20 -0.13 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.05 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 0.02 0.01 -0.05 -0.02 -0.03 0.63 0.50 0.28 0.08 -0.10 0.15 -0.10 -0.23 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.00 -0.03 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.05 0.01 -0.02 -0.04 0.04 0.02 0.66 -0.47 -0.30 -0.00 0.00 -0.00 0.03 -0.02 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.31 -0.24 -0.14 -0.07 0.07 -0.11 -0.09 -0.20 -0.06 -0.01 -0.05 0.01 0.08 -0.09 -0.13 0.13 0.95 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.03 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.06 0.00 0.05 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.11 -0.08 -0.05 0.06 -0.05 0.09 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.00 0.04 -0.01 0.02 0.00 -0.07 0.19 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.05 -0.01 0.01 0.86 0.23 -0.35 0.01 0.00 -0.00 -0.09 0.07 0.04 0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.04 0.04 -0.06 -0.03 -0.10 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.14 -0.13 -0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.04 0.04 -0.02 0.70 -0.48 0.46 0.00 0.00 -0.00 -0.05 0.00 0.04 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.07 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.04 -0.03 -0.02 -0.31 0.50 -0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.30 -0.09 0.62 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.02 0.01 0.01 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.06 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.02 0.68 -0.15 -0.11 -0.09 0.59 0.35 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.04 -0.05 -0.05 0.02 0.02 0.07 -0.68 0.72 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.04 -0.04 -0.48 0.44 0.74 0.03 0.15 -0.03 0.00 -0.00 0.00 -0.00 0.02 -0.05 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.24 0.72 -0.36 -0.39 -0.31 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.13 -0.03 0.03 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.03 0.02 0.02 -0.09 0.08 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.03 0.06 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.06 -0.20 0.58 0.44 0.48 0.38 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.11 -0.02 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.02 -0.03 0.11 -0.10 0.07 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.04 -0.06 0.33 -0.51 0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.33 -0.06 0.62 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.05 0.03 0.68 -0.12 -0.09 0.05 -0.61 -0.36 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 2388.62349 3797.86616 5137.06740 1.0 3.5E-4 -6.2E-4 -3.5E-4 1.0 0.0027 6.2E-4 -0.0027 1.0 asymmetric 1 0.03626 0.02281 0.01686 0.75556 0.47520 0.35132 617155.7 36.02 44.69 54.37 64.22 68.94 71.39 77.37 85.68 90.64 130.72 138.97 156.32 165.31 192.05 232.12 239.48 249.01 251.58 263.69 272.25 302.51 340.76 390.96 404.70 413.25 447.41 453.15 460.24 534.77 556.47 574.69 648.60 672.78 676.71 740.40 774.97 820.15 932.34 1002.97 1068.49 1146.43 1224.27 1239.83 1334.68 1357.62 1419.80 1458.22 1577.76 2046.85 2339.78 2342.44 2348.85 2357.49 2357.83 2370.99 2380.35 2395.96 2568.02 2587.53 3468.53 3759.33 4414.45 4735.57 4892.81 4931.27 4977.59 4991.46 5201.37 5243.38 5286.89 5491.15 5491.58 5540.86 5599.92 5605.47 5606.01 5629.74 5630.30 0.235062 0.259377 0.260321 0.178885 -688.422295 -688.397981 -688.397037 -688.478472 162.761 77.123 171.396 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 32.211 160.984 71.161 98.009 1 0.593 1.985 6.188 2 0.594 1.983 5.760 3 0.594 1.982 5.372 4 0.595 1.980 5.042 5 0.595 1.978 4.902 6 0.595 1.978 4.833 7 0.596 1.976 4.673 8 0.597 1.974 4.472 9 0.597 1.972 4.361 10 0.602 1.956 3.642 11 0.603 1.952 3.522 12 0.606 1.942 3.293 13 0.608 1.937 3.184 14 0.613 1.920 2.895 15 0.622 1.890 2.534 16 0.624 1.884 2.475 17 0.627 1.876 2.402 18 0.627 1.873 2.383 19 0.631 1.863 2.295 20 0.633 1.855 2.235 21 0.642 1.825 2.041 22 0.656 1.784 1.826 23 0.675 1.725 1.585 24 0.681 1.708 1.526 25 0.684 1.697 1.490 26 0.700 1.653 1.357 27 0.702 1.645 1.336 28 0.706 1.636 1.311 29 0.743 1.530 1.073 30 0.755 1.498 1.013 31 0.765 1.471 0.965 32 0.810 1.359 0.793 33 0.825 1.322 0.744 34 0.827 1.316 0.737 35 0.870 1.218 0.623 36 0.894 1.165 0.568 37 0.926 1.096 0.504 0.523210e-82 -82.281324 -189.459750 0.691319e+26 25.839679 59.498059 0.261507e-96 -96.582517 -222.389464 1 0.827161e+01 0.917590 2.112830 2 0.666462e+01 0.823775 1.896812 3 0.547656e+01 0.738508 1.700477 4 0.463339e+01 0.665899 1.533290 5 0.431515e+01 0.634996 1.462132 6 0.416656e+01 0.619777 1.427090 7 0.384253e+01 0.584618 1.346132 8 0.346804e+01 0.540084 1.243590 9 0.327672e+01 0.515439 1.186842 10 0.226269e+01 0.354626 0.816556 11 0.212621e+01 0.327605 0.754339 12 0.188561e+01 0.275451 0.634249 13 0.178069e+01 0.250588 0.577001 14 0.152592e+01 0.183530 0.422594 15 0.125257e+01 0.097801 0.225196 16 0.121215e+01 0.083555 0.192393 17 0.116324e+01 0.065668 0.151206 18 0.115066e+01 0.060946 0.140333 19 0.109467e+01 0.039285 0.090456 20 0.105800e+01 0.024488 0.056385 21 0.944535e+00 -0.024782 -0.057062 22 0.829079e+00 -0.081404 -0.187440 23 0.710604e+00 -0.148372 -0.341640 24 0.683055e+00 -0.165544 -0.381180 25 0.666813e+00 -0.175996 -0.405246 26 0.607743e+00 -0.216280 -0.498004 27 0.598639e+00 -0.222835 -0.513096 28 0.587706e+00 -0.230840 -0.531529 29 0.489257e+00 -0.310463 -0.714867 30 0.465257e+00 -0.332307 -0.765165 31 0.446412e+00 -0.350264 -0.806514 32 0.380159e+00 -0.420035 -0.967167 33 0.361447e+00 -0.441956 -1.017640 34 0.358518e+00 -0.445489 -1.025776 35 0.315215e+00 -0.501394 -1.154502 36 0.294523e+00 -0.530881 -1.222399 37 0.269984e+00 -0.568662 -1.309393 0.345530e+12 11.538485 26.568344 1 0.878671e+01 0.943826 2.173241 2 0.718335e+01 0.856327 1.971765 3 0.599934e+01 0.778103 1.791649 4 0.516029e+01 0.712674 1.640994 5 0.484402e+01 0.685206 1.577745 6 0.469645e+01 0.671770 1.546807 7 0.437493e+01 0.640971 1.475890 8 0.400390e+01 0.602483 1.387269 9 0.381465e+01 0.581454 1.338848 10 0.281728e+01 0.449830 1.035771 11 0.268420e+01 0.428816 0.987384 12 0.245077e+01 0.389303 0.896403 13 0.234956e+01 0.370986 0.854226 14 0.210574e+01 0.323406 0.744669 15 0.184868e+01 0.266861 0.614470 16 0.181122e+01 0.257971 0.594001 17 0.176614e+01 0.247026 0.568798 18 0.175460e+01 0.244177 0.562238 19 0.170346e+01 0.231331 0.532660 20 0.167020e+01 0.222769 0.512945 21 0.156871e+01 0.195543 0.450255 22 0.146818e+01 0.166779 0.384023 23 0.136888e+01 0.136366 0.313995 24 0.134650e+01 0.129207 0.297510 25 0.133345e+01 0.124977 0.287770 26 0.128699e+01 0.109575 0.252305 27 0.127998e+01 0.107203 0.246845 28 0.127162e+01 0.104358 0.240292 29 0.119955e+01 0.079019 0.181948 30 0.118298e+01 0.072978 0.168038 31 0.117029e+01 0.068292 0.157248 32 0.112811e+01 0.052351 0.120543 33 0.111696e+01 0.048039 0.110614 34 0.111525e+01 0.047373 0.109081 35 0.109107e+01 0.037851 0.087156 36 0.108030e+01 0.033543 0.077235 37 0.106824e+01 0.028667 0.066008 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.244369e+07 6.388047 14.709022 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3412 -1.0449 -0.1441 1.1086 5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505 24.6897 -0.2963 -24.3934 -0.2044 -1.4544 2.2505 -7.1115 17.7248 17.9117 8.2078 -118.2297 -28.8838 8.6600 -5.2453 -12.2985 -9.1614 -599.6151 -787.0396 -277.6654 -17.6651 -47.2140 22.5075 23.8843 -27.4833 -47.4371 -51.6175 -288.9765 -139.3506 201.5957 45.3432 -17.5592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6573574 6.01E-9 3.409E-6 0.2350622 0.2593765 -688.3979808 -688.3970366 -688.4784724 -2.9907483,-11.7135278,14.7042761,9.9909188,6.9305318,2.8127604 C01 [X(H19O9)] 0.3480207 0.2568608 -0.0559271 -0.744143 -0.127484 0.0029832 -0.1072135 -0.6516482 -0.0268823 0.0166971 -0.0079183 -0.7852354 0.3489319 0.0395368 0.0675229 0.00818 0.2861373 -0.0352898 0.0422426 -0.0610421 0.279388 0.5495899 0.2229967 -0.0718474 0.223201 0.4117286 -0.1220181 -0.0895525 -0.1229996 0.3138338 1.0067763 -0.0939475 0.5943539 -0.1671695 0.3020801 -0.1268172 0.5626023 -0.067112 0.6890184 0.2873013 0.0517474 -0.0488385 0.0434436 0.3278778 -0.0026424 -0.0874662 0.0205015 0.2909466 0.2653596 -0.0634181 0.0458953 -0.0399767 0.3189232 0.0547197 0.0103815 0.0460222 0.332316 -0.602301 -0.0952062 -0.0524619 -0.109411 -0.6546931 -0.0050118 -0.048443 0.0125025 -0.6704661 0.2826396 -0.0200871 -0.0225453 -0.0391385 0.29748 -0.0528424 -0.0364708 -0.0512985 0.3431387 -1.0816096 -0.0781494 -0.0836207 -0.0335448 -0.5960601 -0.1147667 -0.0494045 -0.0926472 -1.1802021 0.8184684 0.3107111 -0.2756177 0.3199288 0.495997 -0.1680161 -0.2902338 -0.1690121 0.3994466 0.2907115 -0.0323784 -0.0291251 -0.0153277 0.2914233 -0.0553073 -0.0175316 -0.0592143 0.3393167 0.2788824 -0.0859518 -0.1927676 -0.0866482 0.4976729 0.4865683 -0.1538102 0.4031191 1.1987356 -0.7477616 0.0006042 0.0086529 0.0031254 -0.6388654 -0.0627375 0.0392854 -0.0759193 -0.7521596 0.3018035 -0.0340528 -0.1362074 -0.0358037 0.3856057 0.1891258 -0.1498737 0.1833414 0.5444629 -1.1018025 -0.1582446 -0.1906825 -0.1307235 -0.8319937 -0.017101 -0.1572743 -0.0375722 -0.90866 0.5547914 0.3072829 0.2239797 0.3414232 0.6196822 0.2661434 0.1943416 0.2091446 0.3869077 -0.7178421 -0.0014267 -0.0516815 -0.0120928 -0.6525215 0.019326 -0.0171933 0.0152374 -0.7426326 0.4312508 -0.0878054 0.2106053 -0.0882865 0.2918812 -0.0336003 0.1839405 -0.0254011 0.4720347 -0.7137665 -0.1111424 0.0612409 -0.1207779 -0.7748109 -0.0485235 0.0997941 -0.0475659 -0.9344391 0.2416695 -0.0325656 -0.0809977 -0.004776 0.5092335 0.3411449 -0.0462719 0.3218971 0.7809966 0.2770638 -0.0042238 -0.0179703 -0.039631 0.3110808 -0.0070363 -0.0536011 -0.006056 0.3231022 -0.6203588 0.0723158 0.016113 0.0689766 -0.5842562 0.0706809 0.0218621 0.050662 -0.7241536 0.3582854 -0.0277547 -0.0080553 -0.0231134 0.3204618 0.0447752 -0.0209251 0.0260689 0.244984 0.35503 -0.0295368 -0.0148751 -0.0328636 0.3118029 0.0304991 -0.0028224 0.0481065 0.2545932 -0.8335291 0.0225129 -0.0496893 0.0272443 -0.7797931 -0.0258725 -0.0456634 0.0058697 -1.2504225 0.2417499 -0.0187019 0.0636336 -0.0031383 0.383029 -0.3143387 0.0235591 -0.2634533 0.9432638 0.7339872 -0.1475862 0.2578832 -0.1708482 0.3242275 -0.0623653 0.2801696 -0.062882 0.3912602 0.5388218 0.2219556 -0.2258806 0.2249621 0.4783174 -0.2218142 -0.2083379 -0.1923789 0.4206253 76.9252767|4.0916017|69.7034678|1.7410874|1.3779579|81.1318175 0.000000286 0.000001582 -0.000004089 -0.000000991 -0.000002832 0.000002598 0.000001503 0.000001588 -0.000001762 0.000003778 -0.000000576 0.000003754 0.000000390 -0.000000526 -0.000002001 0.000005005 0.000000711 0.000000186 0.000001698 0.000000671 -0.000000431 0.000001746 -0.000000536 -0.000000428 0.000002842 0.000008617 -0.000002177 -0.000006838 -0.000009536 0.000004917 -0.000001529 0.000000356 0.000000810 0.000002376 -0.000004642 -0.000008086 0.000000865 -0.000002921 0.000001299 0.000000328 0.000001965 0.000001559 -0.000001619 -0.000005918 0.000001699 -0.000000728 0.000000290 -0.000001457 -0.000009691 -0.000004357 -0.000000867 0.000000487 0.000001114 -0.000001316 0.000004896 0.000004277 0.000005948 -0.000000031 0.000002404 -0.000000162 -0.000002408 -0.000002637 0.000000294 0.000000847 -0.000004299 0.000009078 -0.000001493 0.000001090 -0.000002893 -0.000000318 0.000002341 -0.000002421 -0.000000361 -0.000001133 0.000002733 -0.000001436 0.000001900 -0.000006029 -0.000002072 0.000004759 0.000000316 0.000002469 0.000006247 -0.000001072 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF156 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 584.9703198699 28 28 28 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=141 Grimme-D3(BJ) -0.0230343939 0.000000 0.961449 0.000000 0.975520 1.572052 0.000000 4.113488 4.961670 3.745503 0.000000 5.132439 5.426963 4.440407 3.957680 0.000000 5.077407 5.496669 5.368246 3.999733 5.596193 0.000000 7.634020 8.391191 7.259907 3.649328 5.322847 5.204310 0.000000 8.344757 9.059507 7.923457 4.438488 5.464903 5.821843 0.963065 0.000000 3.570820 4.491860 3.214327 1.038608 4.485863 4.527773 4.567510 5.382521 0.000000 3.082734 4.013658 3.005010 1.650599 5.004350 4.029334 5.105889 5.964159 1.006168 0.000000 8.131631 8.935455 7.805911 4.087305 6.223102 5.599657 0.963023 1.544532 4.901913 5.389545 0.000000 3.083602 3.953779 2.496789 1.676803 3.976703 5.042789 5.181244 5.900413 1.036372 1.646801 5.630109 0.000000 4.502387 4.934051 3.783141 3.070972 0.961223 5.208157 4.894111 5.184832 3.541992 4.105034 5.731879 3.028432 0.000000 4.707518 5.232829 4.112823 2.499121 1.569020 4.516891 4.008211 4.342213 3.207744 3.755798 4.852260 2.984180 0.973864 0.000000 4.992226 5.702634 4.645983 1.495194 3.462906 3.479981 2.713265 3.371007 2.524567 2.939345 3.384485 2.963727 2.816595 1.908984 0.000000 5.942894 6.675271 5.585273 2.135876 4.034917 3.968521 1.729526 2.426472 3.152841 3.639994 2.434361 3.696970 3.478354 2.546633 0.983902 0.000000 4.476547 5.016714 4.667231 3.046385 5.000035 0.961367 4.651535 5.342466 3.572334 3.125118 5.069478 4.107861 4.494991 3.795302 2.669394 3.258780 0.000000 3.801405 4.378504 4.126421 3.035459 5.342768 1.566813 5.275929 6.042725 3.274872 2.596844 5.626998 3.797644 4.740155 4.164635 3.129320 3.816600 0.972057 0.000000 2.632038 3.406359 3.075173 3.041377 5.815002 3.492923 6.209986 7.065879 2.620423 1.633686 6.478825 3.005848 5.036245 4.715593 3.938006 4.703351 2.836527 1.936421 0.000000 1.671668 2.419333 2.262166 3.420845 5.572882 3.953881 6.805517 7.611943 2.920538 2.069225 7.169501 2.958275 4.839114 4.702011 4.326174 5.195184 3.339197 2.485603 0.993773 0.000000 3.167692 3.884828 3.727579 3.792001 6.768314 4.055679 6.834103 7.729351 3.266907 2.268448 6.992853 3.715217 5.972916 5.648972 4.753870 5.438633 3.514755 2.576359 0.964215 1.580631 0.000000 4.843355 5.300831 3.965855 5.152394 5.257590 8.508814 7.973264 8.468359 4.573574 5.140887 8.465711 3.652930 4.647500 5.267476 6.168857 6.762969 7.622243 7.294676 6.197957 5.749087 6.723287 0.000000 5.101335 5.427259 4.282998 5.994343 5.917215 9.171768 8.915637 9.412023 5.364569 5.830310 9.413787 4.423978 5.376460 6.059964 7.025559 7.663254 8.312996 7.928701 6.729874 6.182678 7.202787 0.963059 0.000000 5.700170 6.212815 4.820851 5.458011 5.637009 9.055157 7.961504 8.412891 4.929286 5.609750 8.410150 4.105943 5.036945 5.605947 6.445376 6.921760 8.141016 7.865883 6.816788 6.467787 7.326828 0.962989 1.544725 0.000000 2.795716 3.428007 1.879218 2.955231 3.467398 5.831167 6.210059 6.794957 2.529919 2.951097 6.790028 1.503901 2.661944 3.097082 3.882540 4.685421 4.975230 4.685241 3.896151 3.467151 4.638424 2.711320 3.368262 3.383626 0.000000 3.445835 4.008715 2.512039 3.672354 3.984030 6.800495 6.769556 7.320497 3.160623 3.672951 7.319928 2.144093 3.250104 3.793653 4.653707 5.367263 5.929804 5.624851 4.690794 4.248149 5.342116 1.727489 2.425126 2.432091 0.984136 0.000000 3.324966 3.840414 2.434713 2.952452 2.488553 5.656609 5.815931 6.296873 2.873257 3.387305 6.501064 1.972923 1.722436 2.316259 3.507912 4.298084 4.837852 4.732262 4.341518 3.960606 5.186162 3.184247 3.870877 3.758639 0.987269 1.601822 0.000000 4.847055 5.502235 4.682653 1.971288 3.896083 2.498683 3.179435 3.845131 2.878507 2.959119 3.769283 3.392912 3.337300 2.458574 0.986168 1.599391 1.730289 2.342098 3.552743 4.001215 4.356017 6.795057 7.599089 7.165506 4.310438 5.182007 3.988906 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1876,2.2103,.5406;-2.6591,2.6256,1.2683;-2.3179,1.2452,.5978;.8375,-.2656,-.74;-.0249,-1.8748,2.7714;2.8359,2.6479,1.135;4.0038,-2.0796,-.7013;4.46,-2.7766,-.2181;.0093,.0596,-1.2757;.0232,1.0657,-1.2776;4.4523,-1.9931,-1.5491;-.839,-.2386,-.7605;-.1314,-1.5694,1.8663;.7473,-1.339,1.5151;1.9349,-.5874,.2232;2.6932,-1.1167,-.1125;2.2836,2.0235,.6562;1.5856,2.5223,.1991;-.0165,2.65,-.881;-.8387,2.6873,-.324;-.1052,3.3105,-1.5778;-3.9694,-2.1203,-.6961;-4.91,-1.9593,-.5666;-3.8955,-2.9473,-1.1838;-1.9475,-.5548,.2055;-2.674,-1.1381,-.1117;-1.4726,-1.0122,.9403;2.2673,.301,.4931; 0.7555570 0.4751987 0.3513174 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= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357381183 -688.657357381 1 6.864465274509e+02 -2.786421935611e+03 8.263707653030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT48.200S Tue Aug 1 12:35:27 2023 -19.31077 -19.27590 -19.26808 -19.26730 -19.26242 -19.26206 -19.25309 -19.25119 -19.24871 -1.21784 -1.16460 -1.16095 -1.15986 -1.14972 -1.14932 -1.13821 -1.13662 -1.13018 -0.71622 -0.71252 -0.69104 -0.68342 -0.68098 -0.67797 -0.67724 -0.66946 -0.66713 -0.66431 -0.58784 -0.56559 -0.56123 -0.54575 -0.52481 -0.52475 -0.51530 -0.51196 -0.50002 -0.47628 -0.46977 -0.46669 -0.45919 -0.45829 -0.44901 -0.44549 -0.44368 -0.12134 -0.10042 -0.09504 -0.07536 -0.07096 -0.05732 -0.03985 -0.01890 -0.01697 -0.01482 -0.00542 -0.00474 -0.00378 0.00090 0.01707 0.02000 0.02765 0.02973 0.04860 0.05176 0.05390 0.06415 0.06592 0.07449 0.07787 0.08319 0.08883 0.09094 0.09735 0.10367 0.11075 0.11439 0.11686 0.12285 0.13102 0.13309 0.14265 0.14949 0.15309 0.15453 0.16259 0.16422 0.16483 0.17954 0.18066 0.18421 0.19736 0.21102 0.21728 0.25633 0.26341 0.29927 0.32466 0.35760 0.35943 0.37038 0.37308 0.38091 0.38164 0.39750 0.40135 0.40382 0.41006 0.41691 0.41897 0.46165 0.47146 0.47779 0.48772 0.49529 0.49941 0.52947 0.54930 0.57738 0.78501 0.78945 0.80275 0.81402 0.81828 0.82499 0.83706 0.84430 0.84803 0.85217 0.85822 0.86933 0.88671 0.88781 0.90062 0.90358 0.91053 0.92283 0.93201 0.94585 0.94959 0.95461 0.97892 0.99100 1.00141 1.01212 1.01973 1.09288 1.09869 1.12457 1.12518 1.12632 1.14217 1.15165 1.17618 1.17897 1.18401 1.20541 1.23241 1.23974 1.25167 1.25868 1.26090 1.30075 1.31051 1.31563 1.32091 1.34445 1.35041 1.36178 1.37230 1.38946 1.39809 1.40985 1.42195 1.42968 1.44928 1.45331 1.47813 1.48904 1.49838 1.50400 1.54595 1.55060 1.56141 1.59379 1.60245 1.66836 1.71391 1.71815 1.72439 1.76512 1.77834 1.85066 1.85215 1.88894 1.90394 1.91297 1.91529 1.94876 1.95137 2.02221 2.08649 2.10697 2.12251 2.14185 2.14595 2.18708 2.19661 2.21111 2.24017 2.24684 2.25988 2.28933 2.29579 2.34308 2.34641 2.36283 2.43253 2.43875 2.44646 2.49229 2.53245 2.55058 2.59928 2.61032 2.63931 2.64693 2.66642 2.67374 2.69817 2.71146 2.93768 2.93798 2.94063 2.95454 2.95930 2.98159 2.99742 3.00400 3.00493 3.01821 3.02764 3.03095 3.03504 3.04705 3.05562 3.09280 3.14153 3.14999 3.16921 3.17315 3.18021 3.19031 3.20030 3.20365 3.23568 3.24475 3.41116 3.56098 3.56186 3.56696 3.58450 3.58655 3.61721 3.62560 3.63257 3.71173 3.72731 3.73174 3.73258 3.76694 3.77308 3.77865 3.79650 3.80650 3.81449 4.79755 4.79976 4.81493 4.83454 4.83793 4.86390 4.89068 4.91823 5.02328 5.22046 5.23972 5.24101 5.24365 5.25220 5.31527 5.32315 5.32449 5.48975 5.49116 5.51909 5.53407 5.53600 5.53904 5.56297 5.56358 5.60271 5.65034 49.72681 49.72961 49.73800 49.75163 49.76724 49.77300 49.78515 49.80497 49.82824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.689246 0.327527 0.379197 0.461232 0.333826 0.340109 -0.627189 0.309178 -0.556804 0.419250 0.307648 0.458629 -0.697080 0.369448 -0.880858 0.528285 -0.696076 0.364623 -0.741371 0.439089 0.326928 -0.627994 0.309505 0.307431 -0.891377 0.533602 0.446123 0.446367 1.00000 0.3412 -1.0449 -0.1441 1.1086 5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505 24.6897 -0.2963 -24.3934 -0.2044 -1.4544 2.2505 -7.1112 17.7248 17.9117 8.2079 -118.2296 -28.8838 8.6600 -5.2453 -12.2985 -9.1613 -599.6165 -787.0398 -277.6655 -17.6656 -47.2141 22.5072 23.8842 -27.4833 -47.4371 -51.6178 -288.9766 -139.3507 201.5956 45.3431 -17.5592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF156 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573574 RMSD=8.991e-09 Dipole=0.3480202,0.2568626,-0.0559269 Quadrupole=-2.9907351,-11.7135199,14.704255,9.9909192,6.9305364,2.8127603 PG=C01 [X(H19O9)] 0 -2.3364861573 -1.8484575715 -1.020705358 0 -2.499877031 -2.7571483656 -1.2889742436 0 -1.6047521271 -1.4934295561 -1.5593694587 0 0.1875124151 0.92575126 0.6686669034 0 2.7888285995 -1.5958511176 -0.9244132207 0 -0.4048102048 -1.6500568892 3.6707047213 0 2.8809987746 2.2743589252 2.7287603816 0 3.8392112783 2.2433734094 2.8202120112 0 -0.6519618628 1.1004170694 0.0825946372 0 -1.4354113724 0.6573852727 0.532376751 0 2.5847155959 3.0611848697 3.1983709388 0 -0.5074512304 0.6266165561 -0.827732733 0 2.0737426572 -0.9570419081 -0.8571432898 0 2.0730443252 -0.5915022469 0.0455149141 0 1.3356991872 0.4236667221 1.4842548906 0 1.8898255236 1.0914767757 1.9479750671 0 -0.3638637624 -1.0530624397 2.9182767195 0 -1.2500204799 -1.0009155223 2.522167518 0 -2.5021128801 -0.4018869311 1.1719243636 0 -2.5901240318 -1.0566007149 0.4295035613 0 -3.388487197 -0.1004077341 1.4024922437 0 -0.2425200583 0.8367564706 -4.4649780928 0 -0.6791020033 0.4804675968 -5.245963077 0 0.2008566909 1.6455935009 -4.7416508599 0 -0.2360036866 -0.2817821497 -1.9951433141 0 -0.218823404 0.1233708343 -2.8918476729 0 0.6624095206 -0.6366287949 -1.7910924216 0 0.9008122565 -0.1473671607 2.1605099297 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF156 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 584.9703198699 28 28 28 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=141 Grimme-D3(BJ) -0.0230343939 0.000000 0.961449 0.000000 0.975520 1.572052 0.000000 4.113488 4.961670 3.745503 0.000000 5.132439 5.426963 4.440407 3.957680 0.000000 5.077407 5.496669 5.368246 3.999733 5.596193 0.000000 7.634020 8.391191 7.259907 3.649328 5.322847 5.204310 0.000000 8.344757 9.059507 7.923457 4.438488 5.464903 5.821843 0.963065 0.000000 3.570820 4.491860 3.214327 1.038608 4.485863 4.527773 4.567510 5.382521 0.000000 3.082734 4.013658 3.005010 1.650599 5.004350 4.029334 5.105889 5.964159 1.006168 0.000000 8.131631 8.935455 7.805911 4.087305 6.223102 5.599657 0.963023 1.544532 4.901913 5.389545 0.000000 3.083602 3.953779 2.496789 1.676803 3.976703 5.042789 5.181244 5.900413 1.036372 1.646801 5.630109 0.000000 4.502387 4.934051 3.783141 3.070972 0.961223 5.208157 4.894111 5.184832 3.541992 4.105034 5.731879 3.028432 0.000000 4.707518 5.232829 4.112823 2.499121 1.569020 4.516891 4.008211 4.342213 3.207744 3.755798 4.852260 2.984180 0.973864 0.000000 4.992226 5.702634 4.645983 1.495194 3.462906 3.479981 2.713265 3.371007 2.524567 2.939345 3.384485 2.963727 2.816595 1.908984 0.000000 5.942894 6.675271 5.585273 2.135876 4.034917 3.968521 1.729526 2.426472 3.152841 3.639994 2.434361 3.696970 3.478354 2.546633 0.983902 0.000000 4.476547 5.016714 4.667231 3.046385 5.000035 0.961367 4.651535 5.342466 3.572334 3.125118 5.069478 4.107861 4.494991 3.795302 2.669394 3.258780 0.000000 3.801405 4.378504 4.126421 3.035459 5.342768 1.566813 5.275929 6.042725 3.274872 2.596844 5.626998 3.797644 4.740155 4.164635 3.129320 3.816600 0.972057 0.000000 2.632038 3.406359 3.075173 3.041377 5.815002 3.492923 6.209986 7.065879 2.620423 1.633686 6.478825 3.005848 5.036245 4.715593 3.938006 4.703351 2.836527 1.936421 0.000000 1.671668 2.419333 2.262166 3.420845 5.572882 3.953881 6.805517 7.611943 2.920538 2.069225 7.169501 2.958275 4.839114 4.702011 4.326174 5.195184 3.339197 2.485603 0.993773 0.000000 3.167692 3.884828 3.727579 3.792001 6.768314 4.055679 6.834103 7.729351 3.266907 2.268448 6.992853 3.715217 5.972916 5.648972 4.753870 5.438633 3.514755 2.576359 0.964215 1.580631 0.000000 4.843355 5.300831 3.965855 5.152394 5.257590 8.508814 7.973264 8.468359 4.573574 5.140887 8.465711 3.652930 4.647500 5.267476 6.168857 6.762969 7.622243 7.294676 6.197957 5.749087 6.723287 0.000000 5.101335 5.427259 4.282998 5.994343 5.917215 9.171768 8.915637 9.412023 5.364569 5.830310 9.413787 4.423978 5.376460 6.059964 7.025559 7.663254 8.312996 7.928701 6.729874 6.182678 7.202787 0.963059 0.000000 5.700170 6.212815 4.820851 5.458011 5.637009 9.055157 7.961504 8.412891 4.929286 5.609750 8.410150 4.105943 5.036945 5.605947 6.445376 6.921760 8.141016 7.865883 6.816788 6.467787 7.326828 0.962989 1.544725 0.000000 2.795716 3.428007 1.879218 2.955231 3.467398 5.831167 6.210059 6.794957 2.529919 2.951097 6.790028 1.503901 2.661944 3.097082 3.882540 4.685421 4.975230 4.685241 3.896151 3.467151 4.638424 2.711320 3.368262 3.383626 0.000000 3.445835 4.008715 2.512039 3.672354 3.984030 6.800495 6.769556 7.320497 3.160623 3.672951 7.319928 2.144093 3.250104 3.793653 4.653707 5.367263 5.929804 5.624851 4.690794 4.248149 5.342116 1.727489 2.425126 2.432091 0.984136 0.000000 3.324966 3.840414 2.434713 2.952452 2.488553 5.656609 5.815931 6.296873 2.873257 3.387305 6.501064 1.972923 1.722436 2.316259 3.507912 4.298084 4.837852 4.732262 4.341518 3.960606 5.186162 3.184247 3.870877 3.758639 0.987269 1.601822 0.000000 4.847055 5.502235 4.682653 1.971288 3.896083 2.498683 3.179435 3.845131 2.878507 2.959119 3.769283 3.392912 3.337300 2.458574 0.986168 1.599391 1.730289 2.342098 3.552743 4.001215 4.356017 6.795057 7.599089 7.165506 4.310438 5.182007 3.988906 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1876,2.2103,.5406;-2.6591,2.6256,1.2683;-2.3179,1.2452,.5978;.8375,-.2656,-.74;-.0249,-1.8748,2.7714;2.8359,2.6479,1.135;4.0038,-2.0796,-.7013;4.46,-2.7766,-.2181;.0093,.0596,-1.2757;.0232,1.0657,-1.2776;4.4523,-1.9931,-1.5491;-.839,-.2386,-.7605;-.1314,-1.5694,1.8663;.7473,-1.339,1.5151;1.9349,-.5874,.2232;2.6932,-1.1167,-.1125;2.2836,2.0235,.6562;1.5856,2.5223,.1991;-.0165,2.65,-.881;-.8387,2.6873,-.324;-.1052,3.3105,-1.5778;-3.9694,-2.1203,-.6961;-4.91,-1.9593,-.5666;-3.8955,-2.9473,-1.1838;-1.9475,-.5548,.2055;-2.674,-1.1381,-.1117;-1.4726,-1.0122,.9403;2.2673,.301,.4931; 0.7555570 0.4751987 0.3513174 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= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357381182 -688.657357381 1 6.864465274509e+02 -2.786421935611e+03 8.263707653030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT1139.500S Tue Aug 1 12:38:09 2023 -19.31077 -19.27590 -19.26808 -19.26730 -19.26242 -19.26206 -19.25309 -19.25119 -19.24871 -1.21784 -1.16460 -1.16095 -1.15986 -1.14972 -1.14932 -1.13821 -1.13662 -1.13018 -0.71622 -0.71252 -0.69104 -0.68342 -0.68098 -0.67797 -0.67724 -0.66946 -0.66713 -0.66431 -0.58784 -0.56559 -0.56123 -0.54575 -0.52481 -0.52475 -0.51530 -0.51196 -0.50002 -0.47628 -0.46977 -0.46669 -0.45919 -0.45829 -0.44901 -0.44549 -0.44368 -0.12134 -0.10042 -0.09504 -0.07536 -0.07096 -0.05732 -0.03985 -0.01890 -0.01697 -0.01482 -0.00542 -0.00474 -0.00378 0.00090 0.01707 0.02000 0.02765 0.02973 0.04860 0.05176 0.05390 0.06415 0.06592 0.07449 0.07787 0.08319 0.08883 0.09094 0.09735 0.10367 0.11075 0.11439 0.11686 0.12285 0.13102 0.13309 0.14265 0.14949 0.15309 0.15453 0.16259 0.16422 0.16483 0.17954 0.18066 0.18421 0.19736 0.21102 0.21728 0.25633 0.26341 0.29927 0.32466 0.35760 0.35943 0.37038 0.37308 0.38091 0.38164 0.39750 0.40135 0.40382 0.41006 0.41691 0.41897 0.46165 0.47146 0.47779 0.48772 0.49529 0.49941 0.52947 0.54930 0.57738 0.78501 0.78945 0.80275 0.81402 0.81828 0.82499 0.83706 0.84430 0.84803 0.85217 0.85822 0.86933 0.88671 0.88781 0.90062 0.90358 0.91053 0.92283 0.93201 0.94585 0.94959 0.95461 0.97892 0.99100 1.00141 1.01212 1.01973 1.09288 1.09869 1.12457 1.12518 1.12632 1.14217 1.15165 1.17618 1.17897 1.18401 1.20541 1.23241 1.23974 1.25167 1.25868 1.26090 1.30075 1.31051 1.31563 1.32091 1.34445 1.35041 1.36178 1.37230 1.38946 1.39809 1.40985 1.42195 1.42968 1.44928 1.45331 1.47813 1.48904 1.49838 1.50400 1.54595 1.55060 1.56141 1.59379 1.60245 1.66836 1.71391 1.71815 1.72439 1.76512 1.77834 1.85066 1.85215 1.88894 1.90394 1.91297 1.91529 1.94876 1.95137 2.02221 2.08649 2.10697 2.12251 2.14185 2.14595 2.18708 2.19661 2.21111 2.24017 2.24684 2.25988 2.28933 2.29579 2.34308 2.34641 2.36283 2.43253 2.43875 2.44646 2.49229 2.53245 2.55058 2.59928 2.61032 2.63931 2.64693 2.66642 2.67374 2.69817 2.71146 2.93768 2.93798 2.94063 2.95454 2.95930 2.98159 2.99742 3.00400 3.00493 3.01821 3.02764 3.03095 3.03504 3.04705 3.05562 3.09280 3.14153 3.14999 3.16921 3.17315 3.18021 3.19031 3.20030 3.20365 3.23568 3.24475 3.41116 3.56098 3.56186 3.56696 3.58450 3.58655 3.61721 3.62560 3.63257 3.71173 3.72731 3.73174 3.73258 3.76694 3.77308 3.77865 3.79650 3.80650 3.81449 4.79755 4.79976 4.81493 4.83454 4.83793 4.86390 4.89068 4.91823 5.02328 5.22046 5.23972 5.24101 5.24365 5.25220 5.31527 5.32315 5.32449 5.48975 5.49116 5.51909 5.53407 5.53600 5.53904 5.56297 5.56358 5.60271 5.65034 49.72681 49.72961 49.73800 49.75163 49.76724 49.77300 49.78515 49.80497 49.82824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.689246 0.327527 0.379197 0.461232 0.333826 0.340109 -0.627189 0.309178 -0.556804 0.419250 0.307648 0.458629 -0.697080 0.369448 -0.880858 0.528285 -0.696076 0.364623 -0.741371 0.439089 0.326928 -0.627994 0.309505 0.307431 -0.891377 0.533602 0.446123 0.446367 1.00000 0.3412 -1.0449 -0.1441 1.1086 5.0101 -19.9759 -44.0730 -0.2044 -1.4544 2.2505 24.6897 -0.2963 -24.3934 -0.2044 -1.4544 2.2505 -7.1112 17.7248 17.9117 8.2079 -118.2296 -28.8838 8.6600 -5.2453 -12.2985 -9.1613 -599.6165 -787.0398 -277.6655 -17.6656 -47.2141 22.5072 23.8842 -27.4833 -47.4371 -51.6178 -288.9766 -139.3507 201.5956 45.3431 -17.5592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF156 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573574 RMSD=8.991e-09 Dipole=0.3480202,0.2568626,-0.0559269 Quadrupole=-2.9907351,-11.7135199,14.704255,9.9909192,6.9305364,2.8127603 PG=C01 [X(H19O9)] 0 -2.3364861573 -1.8484575715 -1.020705358 0 -2.499877031 -2.7571483656 -1.2889742436 0 -1.6047521271 -1.4934295561 -1.5593694587 0 0.1875124151 0.92575126 0.6686669034 0 2.7888285995 -1.5958511176 -0.9244132207 0 -0.4048102048 -1.6500568892 3.6707047213 0 2.8809987746 2.2743589252 2.7287603816 0 3.8392112783 2.2433734094 2.8202120112 0 -0.6519618628 1.1004170694 0.0825946372 0 -1.4354113724 0.6573852727 0.532376751 0 2.5847155959 3.0611848697 3.1983709388 0 -0.5074512304 0.6266165561 -0.827732733 0 2.0737426572 -0.9570419081 -0.8571432898 0 2.0730443252 -0.5915022469 0.0455149141 0 1.3356991872 0.4236667221 1.4842548906 0 1.8898255236 1.0914767757 1.9479750671 0 -0.3638637624 -1.0530624397 2.9182767195 0 -1.2500204799 -1.0009155223 2.522167518 0 -2.5021128801 -0.4018869311 1.1719243636 0 -2.5901240318 -1.0566007149 0.4295035613 0 -3.388487197 -0.1004077341 1.4024922437 0 -0.2425200583 0.8367564706 -4.4649780928 0 -0.6791020033 0.4804675968 -5.245963077 0 0.2008566909 1.6455935009 -4.7416508599 0 -0.2360036866 -0.2817821497 -1.9951433141 0 -0.218823404 0.1233708343 -2.8918476729 0 0.6624095206 -0.6366287949 -1.7910924216 0 0.9008122565 -0.1473671607 2.1605099297 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3365,-1.8485,-1.0207;-2.4999,-2.7571,-1.289;-1.6048,-1.4934,-1.5594;.1875,.9258,.6687;2.7888,-1.5959,-.9244;-.4048,-1.6501,3.6707;2.881,2.2744,2.7288;3.8392,2.2434,2.8202;-.652,1.1004,.0826;-1.4354,.6574,.5324;2.5847,3.0612,3.1984;-.5075,.6266,-.8277;2.0737,-.957,-.8571;2.073,-.5915,.0455;1.3357,.4237,1.4843;1.8898,1.0915,1.948;-.3639,-1.0531,2.9183;-1.25,-1.0009,2.5222;-2.5021,-.4019,1.1719;-2.5901,-1.0566,.4295;-3.3885,-.1004,1.4025;-.2425,.8368,-4.465;-.6791,.4805,-5.246;.2009,1.6456,-4.7417;-.236,-.2818,-1.9951;-.2188,.1234,-2.8918;.6624,-.6366,-1.7911;.9008,-.1474,2.1605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF156 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 576 A 522 A 522 731 576 45 45 584.9703198699 28 28 28 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=141 Grimme-D3(BJ) -0.0230343939 0.000000 0.961449 0.000000 0.975520 1.572052 0.000000 4.113488 4.961670 3.745503 0.000000 5.132439 5.426963 4.440407 3.957680 0.000000 5.077407 5.496669 5.368246 3.999733 5.596193 0.000000 7.634020 8.391191 7.259907 3.649328 5.322847 5.204310 0.000000 8.344757 9.059507 7.923457 4.438488 5.464903 5.821843 0.963065 0.000000 3.570820 4.491860 3.214327 1.038608 4.485863 4.527773 4.567510 5.382521 0.000000 3.082734 4.013658 3.005010 1.650599 5.004350 4.029334 5.105889 5.964159 1.006168 0.000000 8.131631 8.935455 7.805911 4.087305 6.223102 5.599657 0.963023 1.544532 4.901913 5.389545 0.000000 3.083602 3.953779 2.496789 1.676803 3.976703 5.042789 5.181244 5.900413 1.036372 1.646801 5.630109 0.000000 4.502387 4.934051 3.783141 3.070972 0.961223 5.208157 4.894111 5.184832 3.541992 4.105034 5.731879 3.028432 0.000000 4.707518 5.232829 4.112823 2.499121 1.569020 4.516891 4.008211 4.342213 3.207744 3.755798 4.852260 2.984180 0.973864 0.000000 4.992226 5.702634 4.645983 1.495194 3.462906 3.479981 2.713265 3.371007 2.524567 2.939345 3.384485 2.963727 2.816595 1.908984 0.000000 5.942894 6.675271 5.585273 2.135876 4.034917 3.968521 1.729526 2.426472 3.152841 3.639994 2.434361 3.696970 3.478354 2.546633 0.983902 0.000000 4.476547 5.016714 4.667231 3.046385 5.000035 0.961367 4.651535 5.342466 3.572334 3.125118 5.069478 4.107861 4.494991 3.795302 2.669394 3.258780 0.000000 3.801405 4.378504 4.126421 3.035459 5.342768 1.566813 5.275929 6.042725 3.274872 2.596844 5.626998 3.797644 4.740155 4.164635 3.129320 3.816600 0.972057 0.000000 2.632038 3.406359 3.075173 3.041377 5.815002 3.492923 6.209986 7.065879 2.620423 1.633686 6.478825 3.005848 5.036245 4.715593 3.938006 4.703351 2.836527 1.936421 0.000000 1.671668 2.419333 2.262166 3.420845 5.572882 3.953881 6.805517 7.611943 2.920538 2.069225 7.169501 2.958275 4.839114 4.702011 4.326174 5.195184 3.339197 2.485603 0.993773 0.000000 3.167692 3.884828 3.727579 3.792001 6.768314 4.055679 6.834103 7.729351 3.266907 2.268448 6.992853 3.715217 5.972916 5.648972 4.753870 5.438633 3.514755 2.576359 0.964215 1.580631 0.000000 4.843355 5.300831 3.965855 5.152394 5.257590 8.508814 7.973264 8.468359 4.573574 5.140887 8.465711 3.652930 4.647500 5.267476 6.168857 6.762969 7.622243 7.294676 6.197957 5.749087 6.723287 0.000000 5.101335 5.427259 4.282998 5.994343 5.917215 9.171768 8.915637 9.412023 5.364569 5.830310 9.413787 4.423978 5.376460 6.059964 7.025559 7.663254 8.312996 7.928701 6.729874 6.182678 7.202787 0.963059 0.000000 5.700170 6.212815 4.820851 5.458011 5.637009 9.055157 7.961504 8.412891 4.929286 5.609750 8.410150 4.105943 5.036945 5.605947 6.445376 6.921760 8.141016 7.865883 6.816788 6.467787 7.326828 0.962989 1.544725 0.000000 2.795716 3.428007 1.879218 2.955231 3.467398 5.831167 6.210059 6.794957 2.529919 2.951097 6.790028 1.503901 2.661944 3.097082 3.882540 4.685421 4.975230 4.685241 3.896151 3.467151 4.638424 2.711320 3.368262 3.383626 0.000000 3.445835 4.008715 2.512039 3.672354 3.984030 6.800495 6.769556 7.320497 3.160623 3.672951 7.319928 2.144093 3.250104 3.793653 4.653707 5.367263 5.929804 5.624851 4.690794 4.248149 5.342116 1.727489 2.425126 2.432091 0.984136 0.000000 3.324966 3.840414 2.434713 2.952452 2.488553 5.656609 5.815931 6.296873 2.873257 3.387305 6.501064 1.972923 1.722436 2.316259 3.507912 4.298084 4.837852 4.732262 4.341518 3.960606 5.186162 3.184247 3.870877 3.758639 0.987269 1.601822 0.000000 4.847055 5.502235 4.682653 1.971288 3.896083 2.498683 3.179435 3.845131 2.878507 2.959119 3.769283 3.392912 3.337300 2.458574 0.986168 1.599391 1.730289 2.342098 3.552743 4.001215 4.356017 6.795057 7.599089 7.165506 4.310438 5.182007 3.988906 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1876,2.2103,.5406;-2.6591,2.6256,1.2683;-2.3179,1.2452,.5978;.8375,-.2656,-.74;-.0249,-1.8748,2.7714;2.8359,2.6479,1.135;4.0038,-2.0796,-.7013;4.46,-2.7766,-.2181;.0093,.0596,-1.2757;.0232,1.0657,-1.2776;4.4523,-1.9931,-1.5491;-.839,-.2386,-.7605;-.1314,-1.5694,1.8663;.7473,-1.339,1.5151;1.9349,-.5874,.2232;2.6932,-1.1167,-.1125;2.2836,2.0235,.6562;1.5856,2.5223,.1991;-.0165,2.65,-.881;-.8387,2.6873,-.324;-.1052,3.3105,-1.5778;-3.9694,-2.1203,-.6961;-4.91,-1.9593,-.5666;-3.8955,-2.9473,-1.1838;-1.9475,-.5548,.2055;-2.674,-1.1381,-.1117;-1.4726,-1.0122,.9403;2.2673,.301,.4931; 0.7555570 0.4751987 0.3513174 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= 522 RedAO= T EigKep= 1.32D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665211799402 -688.683344767179 -0.018132967777 -688.683416230708 -0.000071463530 -688.683458982998 -0.000042752290 -688.683471090668 -0.000012107670 -688.683471280937 -0.000000190269 -688.683471351373 -0.000000070436 -688.683471352956 -0.000000001583 -688.683471353090 -0.000000000134 -688.683471353 9 6.863785363581e+02 -2.786401421501e+03 8.263921283140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903664 LenY= 1414571312 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. PT1077.100S Tue Aug 1 12:40:24 2023 -19.31130 -19.27567 -19.26792 -19.26724 -19.26297 -19.26260 -19.25334 -19.25140 -19.24919 -1.21723 -1.16378 -1.16035 -1.15919 -1.14911 -1.14874 -1.13749 -1.13592 -1.12966 -0.71552 -0.71201 -0.69022 -0.68313 -0.68085 -0.67672 -0.67610 -0.66865 -0.66638 -0.66376 -0.58828 -0.56597 -0.56142 -0.54670 -0.52517 -0.52506 -0.51564 -0.51231 -0.50090 -0.47664 -0.47058 -0.46755 -0.46022 -0.45942 -0.45016 -0.44669 -0.44507 -0.12274 -0.10137 -0.09607 -0.07654 -0.07232 -0.05889 -0.04162 -0.02012 -0.01857 -0.01653 -0.00636 -0.00554 -0.00445 0.00011 0.01629 0.01875 0.02624 0.02833 0.04706 0.04915 0.05153 0.06183 0.06427 0.07218 0.07632 0.08087 0.08687 0.08862 0.09488 0.09873 0.10735 0.11171 0.11341 0.11916 0.12723 0.12892 0.13858 0.14477 0.14560 0.15082 0.15797 0.15933 0.16177 0.17135 0.17672 0.17884 0.18960 0.19940 0.20576 0.24757 0.25560 0.28785 0.31124 0.32950 0.33542 0.35052 0.35175 0.35710 0.36185 0.36879 0.37289 0.37865 0.38219 0.38407 0.39496 0.40977 0.41666 0.42384 0.43865 0.44809 0.45677 0.47594 0.49906 0.50102 0.50545 0.51153 0.51739 0.52794 0.53918 0.54443 0.55941 0.56867 0.57951 0.58757 0.60100 0.61370 0.61875 0.62253 0.63044 0.64025 0.65197 0.66141 0.67228 0.67503 0.68505 0.69018 0.70069 0.70424 0.71735 0.72087 0.72941 0.73390 0.73863 0.74481 0.75414 0.75715 0.76875 0.78811 0.79658 0.81212 0.82452 0.82708 0.83519 0.84401 0.85121 0.85378 0.85773 0.86718 0.87327 0.88457 0.90238 0.90775 0.91054 0.92080 0.92687 0.93024 0.93625 0.94721 0.95259 0.95833 0.97802 0.98817 1.00046 1.00759 1.01517 1.01950 1.02498 1.02857 1.03082 1.03424 1.04193 1.05043 1.05115 1.05872 1.06562 1.07534 1.08267 1.08598 1.10823 1.11108 1.11873 1.13507 1.14268 1.15855 1.17842 1.18195 1.19446 1.21879 1.23163 1.23912 1.23989 1.24529 1.24958 1.25864 1.28861 1.31385 1.31715 1.33855 1.34477 1.36228 1.36697 1.37134 1.37603 1.39046 1.39562 1.39894 1.41020 1.41707 1.42307 1.44063 1.45137 1.47272 1.47519 1.48922 1.50563 1.53541 1.55194 1.56672 1.58046 1.58390 1.64008 1.64374 1.65935 1.69373 1.70899 1.71276 1.73565 1.74713 1.79185 1.80951 1.88002 1.93795 1.94878 1.96972 2.10674 2.11047 2.12837 2.14053 2.15030 2.18809 2.19693 2.20311 2.56404 2.56494 2.57125 2.58176 2.58925 2.61568 2.62008 2.62576 2.65516 2.67546 2.70043 2.73154 2.77099 2.78913 2.82642 2.84047 2.85794 2.88928 2.90715 2.91943 2.92287 2.98260 2.99105 3.01366 3.04453 3.06154 3.09196 3.10751 3.11309 3.12225 3.12683 3.14643 3.15487 3.15598 3.17536 3.18071 3.19070 3.20117 3.20805 3.21316 3.21776 3.23562 3.25213 3.26589 3.27401 3.28909 3.29519 3.30272 3.32578 3.33353 3.33939 3.34461 3.35272 3.35608 3.36606 3.38015 3.39040 3.40620 3.42022 3.42291 3.42691 3.45028 3.46436 3.48567 3.57287 3.57676 3.65599 3.68430 3.70321 3.71418 3.73517 3.74674 3.77998 3.81883 3.82262 3.85715 3.86740 3.87085 3.87660 3.87825 3.89536 3.95735 3.96592 3.97960 3.98547 3.99352 4.01209 4.03290 4.04462 4.06226 4.09207 4.09646 4.12388 4.13544 4.19042 4.19601 4.21222 4.25543 4.27784 4.28323 4.29848 4.31098 4.44916 4.45009 4.50528 4.51269 4.52221 4.52339 4.53729 4.61817 4.63917 4.65890 4.66425 4.69521 4.71985 4.73352 4.74491 4.77692 4.79505 4.80473 4.81256 4.84977 4.85147 4.88101 4.90683 4.92120 4.93596 4.95560 4.96532 4.98636 5.01402 5.03211 5.05502 5.07536 5.08110 5.10048 5.10180 5.10884 5.11542 5.12232 5.12338 5.13114 5.13908 5.14909 5.17046 5.19106 5.19710 5.22171 5.24345 5.25613 5.26067 5.27288 5.29700 5.30130 5.32603 5.32983 5.33313 5.33592 5.33704 5.34828 5.35209 5.36053 5.39500 5.40251 5.40552 5.42686 5.43004 5.43893 5.45071 5.45129 5.46004 5.46533 5.47005 5.47988 5.48804 5.50201 5.51944 5.53303 5.53879 5.56509 5.57213 5.61245 5.64260 5.64750 5.65212 5.69180 5.69424 5.70303 5.71781 5.72029 5.76989 5.80420 6.57020 6.63072 6.79508 6.80523 6.80999 6.85736 6.86055 6.86516 6.87162 6.88026 6.88198 6.89124 6.89178 6.91210 6.91433 6.92123 6.96684 6.99987 7.00207 14.19709 14.19814 14.20822 14.21051 14.21284 14.21963 14.22137 14.23648 14.23749 14.24824 14.25172 14.26463 14.26665 14.28702 14.29413 14.30024 14.32759 14.33129 14.34638 14.36337 14.36384 14.36567 14.37745 14.37883 14.39415 14.42024 14.43409 14.54007 14.54114 14.54229 14.56955 14.57197 14.57680 14.58392 14.58611 14.69652 14.75614 14.88698 14.88966 14.89383 14.95224 14.96099 14.96428 14.96773 14.96866 49.84595 49.84966 49.85973 49.87362 49.88985 49.91689 49.92230 49.93701 49.94423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.630308 0.261221 0.384806 0.589493 0.265588 0.268144 -0.503901 0.250937 -0.737734 0.480306 0.248459 0.585904 -0.624594 0.370228 -0.908176 0.491495 -0.608517 0.349466 -0.743347 0.470379 0.277120 -0.503585 0.250617 0.248038 -0.918527 0.495282 0.446559 0.444648 1.00000 0.3053 -1.0286 -0.2416 1.0999 4.0125 -20.3821 -43.9821 -0.2894 -1.3928 2.0478 24.1297 -0.2649 -23.8648 -0.2894 -1.3928 2.0478 -7.2210 17.8899 16.8754 7.4406 -114.2102 -27.7762 8.5606 -5.0833 -12.0851 -8.7906 -634.5935 -792.2737 -277.3002 -18.0456 -45.1691 19.2804 21.2466 -27.7231 -46.7484 -63.9924 -291.0244 -140.6227 195.2047 44.5291 -16.6410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF156 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6834714 RMSD=8.069e-09 Dipole=0.3190211,0.2851199,-0.0646094 Quadrupole=-2.7818378,-11.5422802,14.324118,9.7406744,6.785384,2.7905685 PG=C01 [X(H19O9)] 0 -2.3364861573 -1.8484575715 -1.020705358 0 -2.499877031 -2.7571483656 -1.2889742436 0 -1.6047521271 -1.4934295561 -1.5593694587 0 0.1875124151 0.92575126 0.6686669034 0 2.7888285995 -1.5958511176 -0.9244132207 0 -0.4048102048 -1.6500568892 3.6707047213 0 2.8809987746 2.2743589252 2.7287603816 0 3.8392112783 2.2433734094 2.8202120112 0 -0.6519618628 1.1004170694 0.0825946372 0 -1.4354113724 0.6573852727 0.532376751 0 2.5847155959 3.0611848697 3.1983709388 0 -0.5074512304 0.6266165561 -0.827732733 0 2.0737426572 -0.9570419081 -0.8571432898 0 2.0730443252 -0.5915022469 0.0455149141 0 1.3356991872 0.4236667221 1.4842548906 0 1.8898255236 1.0914767757 1.9479750671 0 -0.3638637624 -1.0530624397 2.9182767195 0 -1.2500204799 -1.0009155223 2.522167518 0 -2.5021128801 -0.4018869311 1.1719243636 0 -2.5901240318 -1.0566007149 0.4295035613 0 -3.388487197 -0.1004077341 1.4024922437 0 -0.2425200583 0.8367564706 -4.4649780928 0 -0.6791020033 0.4804675968 -5.245963077 0 0.2008566909 1.6455935009 -4.7416508599 0 -0.2360036866 -0.2817821497 -1.9951433141 0 -0.218823404 0.1233708343 -2.8918476729 0 0.6624095206 -0.6366287949 -1.7910924216 0 0.9008122565 -0.1473671607 2.1605099297