Gaussian 16 GINC-IRENE5062 PENASFRA f_quinoline ES64L-G16RevC.02 1-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 170.91080639999996 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.8014,-2.0472,-1.2478;-1.9192,-2.1765,1.2291; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_quinoline.log nprocshared=128 mem=30GB chk=f_quinoline.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 f_quinoline Add virtual bond connecting atoms H19 and H18 Dist= 1.72D+00. The following ModRedundant input section has been read: X 17 F X 19 F X 18 F X 16 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 21 19 1.3769 1.4159 1.0863 1.4231 1.614 1.415 1.359 1.4154 1.4138 1.3699 1.0845 1.0847 1.3719 1.0853 1.4078 1.0823 1.085 1.3113 1.3835 1.46 1.46 0.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 21 20 21 21 18 122.3487 119.3817 118.2695 115.8019 123.7043 120.4833 123.0966 116.0439 120.8594 118.2792 117.3036 124.4172 119.2302 119.5533 121.2164 121.243 119.11 119.647 120.1389 119.3562 120.5049 118.9358 121.4601 119.6039 121.1947 121.7021 117.1032 121.0598 110.2656 113.1534 113.8006 101.3335 99.9312 116.5032 101.791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 0.1895 -178.632 -179.9527 1.2258 -0.0499 179.8995 -179.9092 0.0402 -0.1859 179.6807 178.6765 -1.457 -174.1551 73.1555 -62.822 7.0761 -105.6133 118.4092 0.0405 -179.9328 -179.8198 0.2069 179.9809 -0.1494 0.1087 -179.8933 -179.9201 0.0779 -0.0522 179.9831 179.9763 0.0116 -0.107 179.9438 179.895 -0.0541 -0.1526 179.9983 179.8117 -0.0374 -179.678 0.2214 0.174 -179.9267 -0.0689 179.8344 -7.9615 112.1365 -128.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.01281 0.01686 0.01898 0.01954 0.01994 0.02088 0.02129 0.02150 0.02184 0.02217 0.02248 0.02316 0.02406 0.02521 0.06453 0.08316 0.12713 0.15393 0.16000 0.16001 0.16007 0.16021 0.16158 0.16353 0.21844 0.22070 0.22469 0.23325 0.24020 0.24740 0.26372 0.31520 0.34360 0.35273 0.35362 0.35424 0.35447 0.35462 0.35727 0.36441 0.38625 0.41661 0.42295 0.42672 0.44445 0.47545 0.48624 0.49917 0.51049 0.62556 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.67143645e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000663 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.593324e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 21 19 1.3747 1.4159 1.0853 1.4219 1.6096 1.4136 1.3623 1.4157 1.414 1.3694 1.0845 1.0841 1.3716 1.0851 1.4077 1.0821 1.0846 1.3106 1.3835 1.386 1.3855 0.9125 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0038|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0027 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 21 20 21 21 18 121.9074 119.5848 118.5078 116.6404 123.383 119.9764 122.5544 116.7033 120.7421 118.2384 117.3278 124.4338 119.602 119.3738 121.0243 121.0572 119.1753 119.7674 120.1611 119.3481 120.4908 119.0274 121.4552 119.5175 121.324 121.5547 117.1214 121.1867 110.8618 114.9971 115.0204 100.8267 100.2095 112.8557 101.791 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = -0.0015|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 0.1469 -179.6753 -179.8792 0.2987 -0.0763 179.921 179.9495 -0.0532 -0.1047 179.7866 179.7238 -0.3849 -176.5408 69.9135 -63.7603 3.6427 -109.9029 116.4232 -0.0097 -179.9806 -179.8967 0.1323 -179.9756 -0.0822 0.0856 -179.9212 -179.9457 0.0475 -0.0617 179.9538 179.9693 -0.0152 -0.046 179.9567 179.9609 -0.0364 -0.0553 -179.9944 179.9291 -0.0101 -179.8512 0.112 0.0891 -179.9477 -0.0426 179.9221 -5.0434 117.1852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.8014,-2.0472,-1.2478;-1.9192,-2.1765,1.2291; 0.000000 1.376877 0.000000 2.372115 1.423148 0.000000 2.795615 2.495313 1.414951 0.000000 2.427669 2.863169 2.429663 1.415440 0.000000 1.415886 2.446786 2.755235 2.402912 1.369942 0.000000 1.086253 2.131509 3.370495 3.881143 3.391547 2.154425 0.000000 4.206260 3.750207 2.415796 1.413779 2.502871 3.727279 5.292408 0.000000 3.417744 3.947695 3.414988 2.166562 1.084532 2.143127 4.290098 2.758473 0.000000 2.162316 3.411724 3.839678 3.389870 2.126830 1.084699 2.458066 4.621876 2.468624 0.000000 4.981891 4.173027 2.752542 2.414204 3.737205 4.814622 6.044168 1.371852 4.119248 5.797915 0.000000 4.694825 3.584333 2.324980 2.762878 4.175464 4.937104 5.664107 2.394341 4.845467 6.005346 1.407838 0.000000 4.875625 4.646970 3.404098 2.163603 2.754812 4.111372 5.943325 1.085332 2.565855 4.831914 2.138108 3.387799 0.000000 6.051330 5.252985 3.833959 3.407241 4.640823 5.804955 7.118865 2.145532 4.853599 6.746704 1.082343 2.158462 2.487689 0.000000 5.621402 4.407341 3.289601 3.847403 5.258812 5.978504 6.531607 3.386329 5.923302 7.054658 2.177543 1.085035 4.299547 2.504543 0.000000 3.593689 2.360227 1.359027 2.412827 3.683237 4.113932 4.484117 2.762006 4.570892 5.198122 2.375284 1.311348 3.847333 3.340011 2.047786 0.000000 2.639490 1.613959 2.638293 3.965292 4.476566 3.952979 2.833350 5.046511 5.561046 4.801492 5.125188 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4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10446 0.88467 0.24074 0.23118 0.16193 0.75900 0.53484 0.52786 0.41849 0.46117 0.19522 0.23416 0.34827 -0.20788 -0.12533 -0.14479 0.01133 0.00374 0.00938 0.00494 0.01770 0.02431 1.10442 0.88470 0.24031 0.23516 0.16033 0.75600 0.53868 0.54504 0.41643 0.46499 0.21817 0.20043 0.35019 -0.07143 0.16209 0.65999 0.00426 0.00363 0.00894 0.00602 0.01613 0.01834 1.10447 0.88471 0.21644 0.24490 0.16975 0.76383 0.49865 0.55198 0.44503 0.38916 0.02252 0.17873 0.33736 0.48150 0.16170 0.19727 0.09022 0.00568 0.01494 0.01159 0.03315 0.03240 1.10435 0.88482 0.23736 0.23303 0.17080 0.75865 0.53836 0.53262 0.44911 0.39051 0.20562 0.17870 0.36282 -0.19160 -0.04888 -0.02656 -0.10056 0.00434 0.01220 0.00806 0.02185 0.02588 1.10440 0.88470 0.22971 0.23965 0.16971 0.75587 0.52402 0.53088 0.43438 0.44648 0.16698 0.22527 0.36203 -0.04830 -0.05836 0.09869 0.04246 0.00379 0.00804 0.00666 0.01923 0.02011 1.10443 0.88469 0.23328 0.23944 0.16414 0.75786 0.52698 0.53433 0.42345 0.44799 0.25602 0.14630 0.35993 0.20248 0.13147 -0.10284 0.00929 0.00373 0.00373 0.01104 0.02279 0.01703 0.27200 0.49236 0.01414 -0.04821 0.00647 0.01256 0.00536 1.10449 0.88461 0.24385 0.23385 0.15469 0.76523 0.54014 0.53189 0.40208 0.45167 0.16311 0.22071 0.32960 -0.68853 -0.08274 0.04401 0.04324 0.00372 0.01082 0.00530 0.01749 0.02253 0.27124 0.49192 0.02755 -0.02922 0.00756 0.01145 0.00586 0.27195 0.49248 0.01714 -0.03708 0.01470 0.00420 0.00553 1.10436 0.88469 0.23954 0.23122 0.17270 0.75129 0.53210 0.52399 0.44410 0.47161 0.18081 0.23966 0.37595 0.37841 0.05919 0.07844 -0.00424 0.00382 0.00787 0.00486 0.01596 0.02218 1.10451 0.88462 0.23877 0.23178 0.16029 0.76542 0.53592 0.51211 0.41404 0.46359 0.21896 0.07718 0.30704 -0.11397 0.07748 0.04193 0.02409 0.00487 0.00541 0.01737 0.03374 0.02379 0.27073 0.48958 0.01227 -0.06043 0.00682 0.01261 0.00496 0.27063 0.48802 0.00799 -0.04148 0.00705 0.01203 0.00580 0.27200 0.48772 0.00914 -0.05399 0.01527 0.00322 0.00488 1.09547 0.89569 0.26258 0.28882 0.23160 0.87095 0.59472 0.64342 0.53947 0.75940 0.30970 0.41080 0.48629 -0.24807 -0.09705 -0.15643 -0.04886 0.00289 0.00551 0.00465 0.01259 0.00778 1.13257 0.85477 0.12731 0.16836 0.15202 0.63166 0.33380 0.36275 0.30672 0.13179 0.09177 0.04908 0.10777 -0.09528 0.02186 0.01163 0.01104 0.08739 0.04565 0.08062 0.03589 0.04758 0.19519 0.40621 0.10923 -0.07707 0.00363 0.04798 0.00202 0.26915 0.59154 0.13429 0.03626 0.00554 0.01105 0.00070 1.07784 0.91685 0.41070 0.39529 0.37453 1.07402 0.81268 0.79182 0.76417 0.88318 0.63220 0.57826 0.51019 -0.16659 0.02252 0.01730 0.03262 0.00103 0.00051 0.00135 0.00029 0.00025 1.07784 0.91685 0.40992 0.39528 0.37526 1.07423 0.81156 0.79200 0.76529 0.88251 0.62939 0.57749 0.51257 -0.16413 0.02306 0.01782 0.03054 0.00099 0.00053 0.00133 0.00030 0.00028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H F F 0.304589 -0.922830 -0.835987 0.248509 -0.166409 -0.377553 0.245312 0.598223 0.213645 0.231067 -0.718501 -0.028925 0.263445 0.249953 0.261770 0.128076 0.303261 0.312822 -0.048524 -0.131000 -0.130944 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.427705 -0.416712 -0.358422 -0.349379 -0.326325 -0.021842 0.021497 0.034634 0.044348 0.051176 2.135438 1.222018 1.945400 1.166646 1.280946 1.414118 1.330351 0.123136 0.119336 1.194989 6.248049258893D+02 0.4236 8.3658 -0.1520 8.3779 -60.5291 -63.7624 -82.2454 -13.2579 1.0600 -0.7069 8.3165 5.0833 -13.3997 -13.2579 1.0600 -0.7069 412.0864 -111.4109 12.9792 151.7616 -30.4109 -0.8054 188.5881 -73.2264 0.1447 1.5504 -2754.3733 -1827.2033 -175.7773 309.8479 -12.4467 263.1924 18.8266 -38.5371 39.1578 -795.3926 -649.8863 -439.4627 4.4157 0.1420 154.6850 0 -627.1099376 8.229E-9 0.00192 6.1831037,3.7792785,-9.9623822,-9.8569399,0.7880846,-0.5255709 C01 [X(C9H8B1F2N1)] 0.166646 3.2913748 -0.0598142 0.000004727 0.000001780 0.000000913 -0.000003595 -0.000004071 -0.000000080 0.000008101 0.000007341 -0.000001478 0.000002962 -0.000002434 0.000000035 -0.000003986 -0.000001677 0.000000697 -0.000001618 0.000005014 -0.000000609 -0.000000272 -0.000000645 -0.000000033 -0.000002207 0.000000060 -0.000000263 0.000000538 0.000000347 -0.000000307 -0.000000023 -0.000000840 -0.000000005 0.000002705 -0.000000974 0.000000013 -0.000000915 0.000004331 -0.000001403 -0.000000002 0.000000012 0.000000035 -0.000000272 0.000000367 0.000000124 0.000000245 -0.000000316 0.000000922 -0.002508312 -0.009658193 -0.000008234 -0.005928156 0.001584499 -0.000535773 0.004636926 0.007641010 0.000631574 0.003790688 0.000427026 -0.000085026 0.000000405 -0.000001349 -0.000000291 0.000002060 -0.000001289 -0.000000811 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-4.0614,-.0567,-.0588;-2.6874,-.0263,-.0266;-2.0773,1.2578,-.0538;-2.8267,2.4549,-.1132;-4.2388,2.3602,-.1468;-4.835,1.1277,-.1193;-4.5769,-1.0115,-.0381;-2.1062,3.6713,-.1358;-4.8318,3.267,-.1937;-5.9161,1.052,-.1442;-.7351,3.6609,-.0991;-.0628,2.4257,-.0379;-2.6487,4.61,-.182;-.1628,4.5792,-.1153;1.0201,2.3741,-.005;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.7675,-2.1114,-1.1234;-1.9246,-2.1139,1.1805; Gaussian 16 GINC-IRENE5062 PENASFRA f_quinoline ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-4.0614,-.0567,-.0588;-2.6874,-.0263,-.0266;-2.0773,1.2578,-.0538;-2.8267,2.4549,-.1132;-4.2388,2.3602,-.1468;-4.835,1.1277,-.1193;-4.5769,-1.0115,-.0381;-2.1062,3.6713,-.1358;-4.8318,3.267,-.1937;-5.9161,1.052,-.1442;-.7351,3.6609,-.0991;-.0628,2.4257,-.0379;-2.6487,4.61,-.182;-.1628,4.5792,-.1153;1.0201,2.3741,-.005;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.7675,-2.1114,-1.1234;-1.9246,-2.1139,1.1805; f_quinoline Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 21 19 1.3747 1.4159 1.0853 1.4219 1.6096 1.4136 1.3623 1.4157 1.414 1.3694 1.0845 1.0841 1.3716 1.0851 1.4077 1.0821 1.0846 1.3106 1.3835 1.386 1.3855 0.9125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 21 20 21 21 18 121.9074 119.5848 118.5078 116.6404 123.383 119.9764 122.5544 116.7033 120.7421 118.2384 117.3278 124.4338 119.602 119.3738 121.0243 121.0572 119.1753 119.7674 120.1611 119.3481 120.4908 119.0274 121.4552 119.5175 121.324 121.5547 117.1214 121.1867 110.8618 114.9971 115.0204 100.8267 100.2095 112.8557 101.791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 0.1469 -179.6753 -179.8792 0.2987 -0.0763 179.921 179.9495 -0.0532 -0.1047 179.7866 179.7238 -0.3849 -176.5408 69.9135 -63.7603 3.6427 -109.9029 116.4232 -0.0097 -179.9806 -179.8967 0.1323 -179.9756 -0.0822 0.0856 -179.9212 -179.9457 0.0475 -0.0617 179.9538 179.9693 -0.0152 -0.046 179.9567 179.9609 -0.0364 -0.0553 -179.9944 179.9291 -0.0101 -179.8512 0.112 0.0891 -179.9477 -0.0426 179.9221 -5.0434 117.1852 -126.9496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.01268 0.01503 0.01641 0.01841 0.01914 0.02163 0.02335 0.02468 0.02522 0.02619 0.02772 0.02865 0.02965 0.03800 0.05737 0.08880 0.09161 0.10985 0.11303 0.11978 0.12352 0.12588 0.12978 0.13442 0.16832 0.18632 0.19587 0.20258 0.20711 0.21953 0.23730 0.24317 0.28747 0.29170 0.30434 0.35829 0.35889 0.36017 0.36118 0.36238 0.36308 0.36709 0.38923 0.40437 0.41222 0.44674 0.49543 0.51220 0.51714 0.57965 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 54.27 degrees. 1 2 0.00004585 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000235 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.036053e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 21 19 1.3747 1.4159 1.0853 1.4219 1.6096 1.4136 1.3623 1.4157 1.414 1.3694 1.0845 1.0841 1.3716 1.0851 1.4077 1.0821 1.0846 1.3106 1.3835 1.386 1.3855 0.9125 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0038|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0027 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 21 20 21 21 18 121.9074 119.5848 118.5078 116.6404 123.383 119.9764 122.5544 116.7033 120.7421 118.2384 117.3278 124.4338 119.602 119.3738 121.0243 121.0572 119.1753 119.7674 120.1611 119.3481 120.4908 119.0274 121.4552 119.5175 121.324 121.5547 117.1214 121.1867 110.8618 114.9971 115.0204 100.8267 100.2095 112.8557 101.791 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = -0.0015|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 0.1469 -179.6753 -179.8792 0.2987 -0.0763 179.921 179.9495 -0.0532 -0.1047 179.7866 179.7238 -0.3849 -176.5408 69.9135 -63.7603 3.6427 -109.9029 116.4232 -0.0097 -179.9806 -179.8967 0.1323 -179.9756 -0.0822 0.0856 -179.9212 -179.9457 0.0475 -0.0617 179.9538 179.9693 -0.0152 -0.046 179.9567 179.9609 -0.0364 -0.0553 -179.9944 179.9291 -0.0101 -179.8512 0.112 0.0891 -179.9477 -0.0426 179.9221 -5.0434 117.1852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 1 0.000000 1.374716 0.000000 2.380057 1.421920 0.000000 2.799215 2.486591 1.413558 0.000000 2.424965 2.848938 2.428176 1.415701 0.000000 1.415860 2.439680 2.761504 2.407236 1.369407 0.000000 1.085278 2.130929 3.376087 3.883926 3.390352 2.156214 0.000000 4.210331 3.744591 2.415077 1.413966 2.503459 3.730510 5.295547 0.000000 3.414468 3.933455 3.412314 2.164855 1.084520 2.140644 4.288934 2.756080 0.000000 2.162519 3.406049 3.845417 3.393195 2.127139 1.084113 2.462337 4.623479 2.466639 0.000000 4.988676 4.172825 2.752937 2.414433 3.737686 4.819424 6.049376 1.371616 4.116718 5.801013 0.000000 4.706596 3.591826 2.328652 2.765107 4.177990 4.946256 5.673779 2.395146 4.845215 6.013353 1.407699 0.000000 4.877393 4.639036 3.402950 2.163527 2.755262 4.112240 5.944757 1.085143 2.563199 4.830839 2.137590 3.388037 0.000000 6.057529 5.252795 3.834141 3.407165 4.640978 5.808783 7.123616 2.145063 4.850524 6.748512 1.082098 2.157208 2.486918 0.000000 5.633318 4.416858 3.292839 3.849198 5.260890 5.987409 6.541449 3.387279 5.922702 7.062542 2.178431 1.084628 4.300051 2.504755 0.000000 3.606478 2.370331 1.362254 2.412995 3.684269 4.123495 4.494732 2.760354 4.569696 5.207207 2.372851 1.310645 3.845489 3.337222 2.047028 0.000000 2.629776 1.609603 2.626742 3.950562 4.458132 3.941357 2.824695 5.035019 5.542626 4.791934 5.118958 4.145626 6.027614 6.145705 4.655500 2.843851 0.000000 3.603937 2.230835 2.121445 3.494522 4.519535 4.550390 4.215676 4.129002 5.530294 5.582442 3.784528 2.568669 5.208624 4.702067 2.892511 1.425104 1.806310 0.000000 3.758156 2.467977 2.814542 4.225769 5.096861 4.903464 4.146695 4.987130 6.150001 5.867206 4.695712 3.469176 6.057583 5.610575 3.694415 2.330978 1.383490 0.912548 0.000000 3.258462 2.529245 3.548467 4.795171 5.201613 4.572680 3.206328 5.876241 6.259569 5.308298 5.952738 4.966860 6.843996 6.953807 5.398310 3.727691 1.385955 2.666870 2.134307 0.000000 3.214662 2.529236 3.593740 4.833334 5.209070 4.546127 3.120069 5.935806 6.268516 5.264047 6.033295 5.055535 6.898612 7.041292 5.497187 3.805162 1.385547 2.723610 2.124457 2.309189 0.000000 1.2709807 0.6430843 0.4668820 1 -627.109937552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.05D-14 1.52D-09 XBig12= 9.50D+01 5.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.05D-14 1.52D-09 XBig12= 9.58D+00 4.27D-01. 63 vectors produced by pass 2 Test12= 2.05D-14 1.52D-09 XBig12= 2.41D-01 9.27D-02. 63 vectors produced by pass 3 Test12= 2.05D-14 1.52D-09 XBig12= 2.21D-03 5.11D-03. 63 vectors produced by pass 4 Test12= 2.05D-14 1.52D-09 XBig12= 1.48D-05 5.14D-04. 63 vectors produced by pass 5 Test12= 2.05D-14 1.52D-09 XBig12= 9.37D-08 3.37D-05. 63 vectors produced by pass 6 Test12= 2.05D-14 1.52D-09 XBig12= 5.71D-10 3.03D-06. 31 vectors produced by pass 7 Test12= 2.05D-14 1.52D-09 XBig12= 4.18D-12 2.35D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.52D-09 XBig12= 2.73D-14 1.89D-08. 1 vectors produced by pass 9 Test12= 2.05D-14 1.52D-09 XBig12= 1.80D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 476 with 66 vectors. Isotropic polarizability for W= 0.000000 145.86 Bohr**3. 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10446 0.88467 0.24074 0.23118 0.16193 0.75900 0.53484 0.52786 0.41849 0.46117 0.19522 0.23416 0.34827 -0.20788 -0.12533 -0.14479 0.01133 0.00374 0.00938 0.00494 0.01770 0.02431 1.10442 0.88470 0.24031 0.23516 0.16033 0.75600 0.53868 0.54504 0.41643 0.46499 0.21817 0.20043 0.35019 -0.07143 0.16209 0.65999 0.00426 0.00363 0.00894 0.00602 0.01613 0.01834 1.10447 0.88471 0.21644 0.24490 0.16975 0.76383 0.49865 0.55198 0.44503 0.38916 0.02252 0.17873 0.33736 0.48150 0.16170 0.19727 0.09022 0.00568 0.01494 0.01159 0.03315 0.03240 1.10435 0.88482 0.23736 0.23303 0.17080 0.75865 0.53836 0.53262 0.44911 0.39051 0.20562 0.17870 0.36282 -0.19160 -0.04888 -0.02656 -0.10056 0.00434 0.01220 0.00806 0.02185 0.02588 1.10440 0.88470 0.22971 0.23965 0.16971 0.75587 0.52402 0.53088 0.43438 0.44648 0.16698 0.22527 0.36203 -0.04830 -0.05836 0.09869 0.04246 0.00379 0.00804 0.00666 0.01923 0.02011 1.10443 0.88469 0.23328 0.23944 0.16414 0.75786 0.52698 0.53433 0.42345 0.44799 0.25602 0.14630 0.35993 0.20248 0.13147 -0.10284 0.00929 0.00373 0.00373 0.01104 0.02279 0.01703 0.27200 0.49236 0.01414 -0.04821 0.00647 0.01256 0.00536 1.10449 0.88461 0.24385 0.23385 0.15469 0.76523 0.54014 0.53189 0.40208 0.45167 0.16311 0.22071 0.32960 -0.68853 -0.08274 0.04401 0.04324 0.00372 0.01082 0.00530 0.01749 0.02253 0.27124 0.49192 0.02755 -0.02922 0.00756 0.01145 0.00586 0.27195 0.49248 0.01714 -0.03708 0.01470 0.00420 0.00553 1.10436 0.88469 0.23954 0.23122 0.17270 0.75129 0.53210 0.52399 0.44410 0.47161 0.18081 0.23966 0.37595 0.37841 0.05919 0.07844 -0.00424 0.00382 0.00787 0.00486 0.01596 0.02218 1.10451 0.88462 0.23877 0.23178 0.16029 0.76542 0.53592 0.51211 0.41404 0.46359 0.21896 0.07718 0.30704 -0.11397 0.07748 0.04193 0.02409 0.00487 0.00541 0.01737 0.03374 0.02379 0.27073 0.48958 0.01227 -0.06043 0.00682 0.01261 0.00496 0.27063 0.48802 0.00799 -0.04148 0.00705 0.01203 0.00580 0.27200 0.48772 0.00914 -0.05399 0.01527 0.00322 0.00488 1.09547 0.89569 0.26258 0.28882 0.23160 0.87095 0.59472 0.64342 0.53947 0.75940 0.30970 0.41080 0.48629 -0.24807 -0.09705 -0.15643 -0.04886 0.00289 0.00551 0.00465 0.01259 0.00778 1.13257 0.85477 0.12731 0.16836 0.15202 0.63166 0.33380 0.36275 0.30672 0.13179 0.09177 0.04908 0.10777 -0.09528 0.02186 0.01163 0.01104 0.08739 0.04565 0.08062 0.03589 0.04758 0.19519 0.40621 0.10923 -0.07707 0.00363 0.04798 0.00202 0.26915 0.59154 0.13429 0.03626 0.00554 0.01105 0.00070 1.07784 0.91685 0.41070 0.39529 0.37453 1.07402 0.81268 0.79182 0.76417 0.88318 0.63220 0.57826 0.51019 -0.16659 0.02252 0.01730 0.03262 0.00103 0.00051 0.00135 0.00029 0.00025 1.07784 0.91685 0.40992 0.39528 0.37526 1.07423 0.81156 0.79200 0.76529 0.88251 0.62939 0.57749 0.51257 -0.16413 0.02306 0.01782 0.03054 0.00099 0.00053 0.00133 0.00030 0.00028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H F F 0.304589 -0.922830 -0.835987 0.248509 -0.166409 -0.377553 0.245312 0.598223 0.213645 0.231067 -0.718501 -0.028925 0.263445 0.249953 0.261770 0.128077 0.303261 0.312822 -0.048524 -0.131000 -0.130945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 20 21 C C C C C C C C C N B F F 0.549901 -0.922830 -0.835987 0.248509 0.047236 -0.146485 0.861668 -0.468548 0.232845 0.440898 0.254737 -0.131000 -0.130945 0.00000 181.115 20.481 179.862 2.076 -3.188 76.593 177.221 17.695 171.490 1.830 -2.779 83.003 -915.9851 -38.5479 -5.2383 -0.0006 -0.0002 0.0006 9.0027 23.2061 101.8197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -915.9838 -29.0703 101.7310 171.4777 187.4344 223.0962 268.9374 316.7417 426.2159 439.0043 471.2942 520.3528 525.3979 565.3411 578.1689 655.3539 675.5378 739.7990 773.4536 791.7410 816.5597 829.3565 854.1072 870.7814 957.3223 970.1794 987.5243 1016.1278 1022.4085 1060.2167 1093.6301 1111.7669 1116.1759 1165.7275 1194.1765 1212.8983 1224.2311 1249.3101 1284.5391 1301.4693 1366.1358 1414.3094 1442.3132 1467.4812 1513.1950 1557.5085 1661.6777 1665.5091 1689.3963 1775.1547 2269.5332 3186.9956 3195.6202 3195.7262 3202.5287 3212.5194 3231.0612 1.1798 7.5973 7.6357 4.1655 4.8161 7.6277 10.9715 4.9131 4.8080 3.9141 3.1851 10.0409 6.9045 8.1910 3.9795 3.2787 7.3329 4.6789 1.1570 1.2634 2.4348 5.6082 2.0830 5.1692 1.3722 6.1941 1.3993 1.3386 1.3462 2.8247 2.0397 9.4649 3.8131 1.3177 1.4187 1.0949 1.3515 1.7724 1.6015 1.8303 2.7237 2.5104 4.6842 2.0609 2.7657 3.9338 5.3287 7.2175 6.6592 1.0633 1.0465 1.0881 1.0908 1.0907 1.0926 1.0979 1.0973 0.5832 0.0038 0.0466 0.0722 0.0997 0.2237 0.4675 0.2904 0.5146 0.4445 0.4168 1.6018 1.1230 1.5424 0.7838 0.8297 1.9716 1.5088 0.4078 0.4666 0.9565 2.2728 0.8953 2.3094 0.7410 3.4350 0.8040 0.8143 0.8291 1.8707 1.4373 6.8928 2.7990 1.0551 1.1920 0.9491 1.1934 1.6299 1.5570 1.8265 2.9950 2.9585 5.7412 2.6149 3.7312 5.6224 8.6689 11.7959 11.1978 1.9741 3.1759 6.5114 6.5632 6.5627 6.6025 6.6757 6.7496 3079.0580 0.8567 0.2866 4.7392 0.3239 8.3466 25.6594 3.0819 10.9984 3.2173 1.3025 9.4621 5.4586 3.6023 2.6657 1.2875 87.4985 101.6914 1.1773 15.7851 49.5715 5.4407 65.2268 36.2005 2.8519 182.1423 0.2609 0.1548 1.7397 4.6960 1.1510 350.3628 79.6413 12.8333 47.9533 20.1182 14.7797 8.7015 23.0836 80.6699 12.6118 22.6266 31.2800 11.6520 2.0577 40.0611 18.6598 93.3819 57.0513 152.2805 1850.6118 2.9972 12.1232 0.4486 8.0645 20.1126 5.4572 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.00 0.00 0.02 -0.03 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.00 0.10 0.03 0.01 0.04 0.91 -0.05 -0.25 0.28 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.17 -0.01 0.00 0.11 -0.01 -0.00 0.03 -0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.01 0.01 0.12 -0.02 0.01 0.25 0.01 -0.01 -0.13 0.00 0.00 -0.03 -0.01 0.01 0.16 0.01 -0.01 -0.16 0.00 -0.01 -0.06 0.01 -0.01 -0.19 0.01 -0.02 -0.24 0.00 -0.01 -0.05 -0.01 -0.01 0.03 -0.00 0.01 0.09 -0.02 0.01 0.29 -0.04 0.03 0.57 0.31 0.24 -0.06 -0.28 -0.23 -0.10 0.00 -0.00 -0.14 0.00 -0.01 -0.21 0.00 -0.00 -0.15 -0.00 0.00 0.09 -0.01 0.01 0.19 -0.00 0.00 0.04 0.00 -0.00 -0.17 -0.01 0.01 0.22 -0.01 0.01 0.38 -0.00 0.01 0.10 -0.00 0.00 0.08 0.00 -0.01 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