Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:3.6883,-3.6028,1.4782;3.3542,-5.842,-.313;-1.8862,-1.04,-.2654;-.1964,-.2387,.9627;-1.7581,4.5529,.449;-5.0879,-1.4979,.4231;1.4789,-1.1465,-1.5238;1.6344,-2.1459,-.4148;.2447,-1.7288,-.8583;1.9052,.2765,-1.2536;1.7147,-1.5698,-2.9535;2.0599,-3.5274,-.6715;-.586,-.9246,.0532;2.9166,-4.2195,.0682;-2.8059,-.2284,.4644;-2.9158,1.1405,-.1602;-4.0791,-.95,.4282;-2.2939,2.2138,.4605;-3.579,1.3147,-1.3709;-2.3298,3.4638,-.1445;-3.6243,2.5718,-1.9499;-2.9938,3.6506,-1.3461;-.4609,4.4826,.8805;-.1363,5.217,2.0128;.5123,3.7602,.2004;1.175,5.2305,2.4643;1.8185,3.7777,.6693;2.1575,4.51,1.7989;1.9538,-1.7227,.5306;-.3049,-2.4425,-1.4612;1.8639,.5483,-.2017;1.286,.9802,-1.8135;2.9364,.4124,-1.5847;1.2408,-.8632,-3.6367;1.3158,-2.5572,-3.1812;2.7829,-1.5806,-3.1773;1.6417,-4.0345,-1.5326;-2.5116,-.1468,1.5148;-1.7877,2.0783,1.4085;-4.066,.48,-1.8602;-4.1454,2.7145,-2.8872;-3.0193,4.6317,-1.803;-.9052,5.7756,2.5318;.2671,3.1938,-.6895;1.4256,5.8047,3.3471;2.5766,3.2174,.1368;3.1787,4.5209,2.1562; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2761.2726833245 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.812e-06 Time for diagonalization 0.812 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.669 sec Total time needed 1.498 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:3.6883,-3.6028,1.4782;3.3542,-5.842,-.313;-1.8862,-1.04,-.2654;-.1964,-.2387,.9627;-1.7581,4.5529,.449;-5.0879,-1.4979,.4231;1.4789,-1.1465,-1.5238;1.6344,-2.1459,-.4148;.2447,-1.7288,-.8583;1.9052,.2765,-1.2536;1.7147,-1.5698,-2.9535;2.0599,-3.5274,-.6715;-.586,-.9246,.0532;2.9166,-4.2195,.0682;-2.8059,-.2284,.4644;-2.9158,1.1405,-.1602;-4.0791,-.95,.4282;-2.2939,2.2138,.4605;-3.579,1.3147,-1.3709;-2.3298,3.4638,-.1445;-3.6243,2.5718,-1.9499;-2.9938,3.6506,-1.3461;-.4609,4.4826,.8805;-.1363,5.217,2.0128;.5123,3.7602,.2004;1.175,5.2305,2.4643;1.8185,3.7777,.6693;2.1575,4.51,1.7989;1.9538,-1.7227,.5306;-.3049,-2.4425,-1.4612;1.864,.5483,-.2017;1.286,.9802,-1.8135;2.9364,.4124,-1.5847;1.2408,-.8632,-3.6367;1.3158,-2.5572,-3.1812;2.7829,-1.5806,-3.1773;1.6417,-4.0345,-1.5326;-2.5116,-.1468,1.5148;-1.7877,2.0783,1.4085;-4.066,.48,-1.8602;-4.1454,2.7145,-2.8872;-3.0193,4.6317,-1.803;-.9052,5.7756,2.5318;.2671,3.1938,-.6895;1.4256,5.8047,3.3471;2.5766,3.2174,.1368;3.1787,4.5209,2.1562; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:3.6883,-3.6028,1.4782;3.3542,-5.842,-.313;-1.8862,-1.04,-.2654;-.1964,-.2387,.9627;-1.7581,4.5529,.449;-5.0879,-1.4979,.4231;1.4789,-1.1465,-1.5238;1.6344,-2.1459,-.4148;.2447,-1.7288,-.8583;1.9052,.2765,-1.2536;1.7147,-1.5698,-2.9535;2.0599,-3.5274,-.6715;-.586,-.9246,.0532;2.9166,-4.2195,.0682;-2.8059,-.2284,.4644;-2.9158,1.1405,-.1602;-4.0791,-.95,.4282;-2.2939,2.2138,.4605;-3.579,1.3147,-1.3709;-2.3298,3.4638,-.1445;-3.6243,2.5718,-1.9499;-2.9938,3.6506,-1.3461;-.4609,4.4826,.8805;-.1363,5.217,2.0128;.5123,3.7602,.2004;1.175,5.2305,2.4643;1.8185,3.7777,.6693;2.1575,4.51,1.7989;1.9538,-1.7227,.5306;-.3049,-2.4425,-1.4612;1.8639,.5483,-.2017;1.286,.9802,-1.8135;2.9364,.4124,-1.5847;1.2408,-.8632,-3.6367;1.3158,-2.5572,-3.1812;2.7829,-1.5806,-3.1773;1.6417,-4.0345,-1.5326;-2.5116,-.1468,1.5148;-1.7877,2.0783,1.4085;-4.066,.48,-1.8602;-4.1454,2.7145,-2.8872;-3.0193,4.6317,-1.803;-.9052,5.7756,2.5318;.2671,3.1938,-.6895;1.4256,5.8047,3.3471;2.5766,3.2174,.1368;3.1787,4.5209,2.1562; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2756 GEPOL Volume 2968.7277 GEPOL Surface-area 1653.6904 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -2050.68646729 2761.27268332 -4811.95915061 -8297.62825953 3485.66910891 -0.03078880 -4095.15853522 2044.47206793 2.00303961 108.000072430121 108.000072430121 216.000144860242 -151.863047599589 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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15.9167 16.0467 16.0714 16.1419 16.1977 16.3254 16.5131 16.6493 16.7617 16.8302 16.9060 16.9283 17.0803 17.2087 17.3346 17.5063 17.5715 17.8224 17.9367 18.1603 18.1903 18.3090 18.5177 18.5861 18.6730 18.8776 19.0082 19.1161 19.2629 19.3585 19.4216 19.5522 19.7158 19.8416 19.9254 20.0999 20.1589 20.4385 20.5295 20.5851 20.6683 20.7823 20.8854 21.0583 21.1501 21.2571 21.3693 21.3966 21.5661 21.6531 21.7599 21.9187 21.9824 22.1240 22.3150 22.4510 22.6117 22.7335 22.8019 23.0636 23.2616 23.5003 23.5142 23.6490 23.7266 23.9876 24.0014 24.1282 24.2882 24.4141 24.4713 24.6488 24.7500 24.9179 25.0339 25.2435 25.3795 25.5429 25.7402 25.8332 25.8839 26.3902 26.4770 26.6150 26.6946 26.8856 27.0332 27.2552 27.3953 27.4467 27.5822 27.7616 27.9508 28.1185 28.1411 28.2918 28.4399 28.5172 28.8350 28.9194 29.0647 29.2670 29.3562 29.4322 29.5530 29.7189 29.9173 29.9540 30.0653 30.1317 30.2932 30.4268 30.5453 30.6935 30.9378 31.1709 31.2507 31.3103 31.3721 31.5715 31.7644 31.8397 32.0378 32.1438 32.4716 32.5707 32.6063 32.8209 32.9270 32.9790 33.1838 33.3366 33.3550 33.6417 33.8073 33.8994 33.9494 34.2812 34.3100 34.4934 34.5378 34.7621 34.8400 34.9579 35.1322 35.1978 35.3699 35.6393 35.7216 35.8422 35.9217 36.0796 36.2746 36.3550 36.5824 36.6191 36.6715 36.7546 37.0171 37.1060 37.2267 37.3950 37.4339 37.7258 37.8219 37.9364 38.0240 38.1987 38.3457 38.5163 38.5720 38.6595 38.6787 38.8963 38.9556 39.0985 39.3267 39.4418 39.5389 39.6221 39.9328 40.0984 40.1531 40.2753 40.3351 40.6881 40.8412 40.8801 40.9389 41.2087 41.3727 41.5109 41.7205 41.7952 42.0437 42.0670 42.1108 42.2632 42.3240 42.5210 42.5902 42.6767 42.8877 43.0662 43.3441 43.4676 43.5938 43.6675 44.0000 44.0628 44.2162 44.3498 44.4205 44.4935 44.5729 44.7342 44.8080 44.9712 45.1329 45.3905 45.4930 45.5489 45.8482 46.0242 46.1159 46.2197 46.2682 46.3789 46.5007 46.6795 46.9507 47.0200 47.2441 47.4799 47.6312 47.7570 48.0478 48.0881 48.1511 48.5004 48.5980 48.8486 48.9263 49.1301 49.2561 49.4217 49.5776 49.8096 49.9959 50.2899 50.3761 50.4042 50.7009 50.7787 50.9159 50.9741 51.1098 51.1874 51.3521 51.5827 51.6905 51.7719 51.9842 52.0224 52.3156 52.4183 52.4768 52.6215 52.6938 52.9655 53.2029 53.3537 53.5609 53.7165 54.0719 54.1325 54.4572 54.6407 54.9942 55.2060 55.5469 55.8515 55.9471 56.1508 56.2333 56.4659 56.5556 56.8628 56.9390 57.1060 57.2693 57.4855 57.5975 57.8351 58.0307 58.2807 58.2898 58.4871 58.5370 58.6456 58.8814 59.0425 59.2706 59.4381 59.5511 59.6901 59.8469 60.0778 60.1524 60.1722 60.5228 60.7241 61.0005 61.4623 61.6887 61.7234 61.8517 62.2261 62.3904 62.7336 62.9768 63.0481 63.1209 63.3374 63.4325 63.5871 63.9246 63.9642 64.1580 64.5642 64.6855 64.7917 64.9727 65.0368 65.1515 65.4839 65.6833 65.8888 66.0536 66.1615 66.3080 66.3681 66.7293 67.0896 67.3641 67.5362 67.6497 67.7214 67.8845 68.0045 68.1476 68.7537 68.8990 69.0070 69.2074 69.2150 69.3243 69.8169 70.3261 70.6456 70.7884 71.3644 71.8414 71.9652 72.2010 72.4215 72.7835 72.8675 73.3125 73.5080 73.6061 73.8030 73.9256 74.2788 74.5164 74.6588 74.7563 74.8450 75.0241 75.2323 75.4766 75.6269 75.9369 75.9797 76.2987 76.3652 76.7083 76.9151 76.9952 77.0880 77.2038 77.6362 77.6752 77.9479 77.9658 78.1787 78.2054 78.4962 78.5523 78.6927 78.7717 78.8836 79.0930 79.3335 79.3526 79.5109 79.5933 79.7598 79.8545 80.0177 80.0916 80.1766 80.2863 80.4783 80.6549 80.8351 81.0880 81.2817 81.3669 81.4590 81.5476 81.6862 81.9979 82.1407 82.1687 82.2777 82.3732 82.5108 82.5560 82.8346 82.9380 83.1116 83.1721 83.2596 83.4733 83.7625 83.9992 84.1291 84.2810 84.3786 84.5607 84.6846 84.7686 84.9591 84.9965 85.1217 85.1269 85.3754 85.5275 85.6636 85.7218 85.8119 85.9341 86.0736 86.0881 86.2010 86.4020 86.5321 86.6584 86.7051 86.8357 86.9538 87.1106 87.3932 87.5907 87.6815 87.8505 87.9422 88.0881 88.2479 88.4317 88.5231 88.7061 88.8328 88.8916 88.9776 89.1958 89.2293 89.3466 89.3993 89.5389 89.7510 89.8219 89.8658 90.0626 90.2537 90.3291 90.4888 90.5964 90.7396 90.9987 91.1552 91.1898 91.2823 91.4724 91.6105 91.6275 91.9444 92.1764 92.3695 92.4497 92.5964 92.6529 92.7704 92.8443 92.9685 93.1310 93.1958 93.5276 93.5928 93.6330 93.6585 93.6990 93.8164 93.9078 94.0346 94.1663 94.2931 94.5583 94.7138 94.8144 94.9142 94.9667 95.1725 95.3730 95.5048 95.7226 95.7932 95.9106 95.9971 96.1140 96.3536 96.5662 96.7234 96.7725 96.9012 97.0784 97.2306 97.2873 97.4165 97.7058 97.7597 97.9010 97.9346 98.2502 98.4636 98.5309 98.6169 98.6650 98.7690 98.8955 99.0102 99.1332 99.2049 99.5093 99.6717 99.8970 100.0139 100.4224 100.6588 100.7473 100.8410 101.1967 101.3642 101.6002 101.6350 101.8745 102.0602 102.3324 102.4384 102.7610 102.8642 103.0974 103.3918 103.5114 103.9626 103.9896 104.0645 104.5198 104.5747 104.7523 104.8449 104.9131 105.1935 105.3702 105.5368 105.6406 105.7347 105.7586 105.8676 105.9759 106.2295 106.3435 106.5056 106.5942 106.7229 106.8495 107.0494 107.1196 107.2393 107.5308 107.6370 107.7438 107.9146 108.3104 108.3448 108.4987 108.5920 108.9275 109.2867 109.4388 109.5680 109.6905 109.9155 110.1344 110.2735 110.3639 110.4327 110.5446 110.6943 110.9706 111.1150 111.1535 111.2384 111.3400 111.5547 111.7814 111.7993 112.0569 112.4004 112.6274 112.8031 113.1122 113.2952 113.3572 113.5666 113.6768 113.7713 114.0849 114.2309 114.2588 114.5345 114.6866 114.9180 115.2768 115.3075 115.5121 115.6687 115.9146 115.9465 116.2041 116.4583 116.4870 116.5489 116.7559 116.8919 117.0444 117.2010 117.3059 117.5046 117.6885 117.7321 117.8092 117.8589 117.9749 118.1615 118.3559 118.4571 118.6163 118.6641 118.7049 119.0053 119.0517 119.1981 119.4008 119.5501 119.5698 119.7861 120.1185 120.2817 120.3952 120.4962 120.5935 120.9276 121.2240 121.3426 121.5154 122.0144 122.0725 122.3101 122.5375 122.6636 123.0359 123.1488 123.4502 123.7771 124.1373 124.3123 124.4632 124.8607 124.9512 125.5703 125.6524 125.8441 126.1091 126.4067 126.4382 126.7244 126.8008 127.3800 127.5380 127.6620 128.0500 128.3770 128.7340 128.9197 129.1582 129.3254 129.4791 129.6329 129.8593 130.0262 130.1696 130.2698 130.4962 130.6443 130.7676 131.0824 131.2633 131.3206 131.5320 131.8552 131.8834 132.0183 132.2785 132.7066 132.8265 132.8789 133.1475 133.2137 134.0844 134.1172 134.6834 134.7998 135.0002 135.2048 135.4267 135.4955 135.8186 136.2569 136.6698 136.7896 137.2126 137.7736 138.0987 138.1705 138.5418 138.7273 138.7629 138.9756 139.1823 139.3709 139.6036 139.7654 140.7440 140.7857 141.2498 141.4235 141.6767 142.0816 142.4291 142.8194 143.2325 143.8269 144.0731 144.1904 144.3649 144.4441 144.5147 144.6012 144.8884 145.2401 145.4481 145.6799 145.8794 146.2694 146.5137 146.6421 147.0879 147.3979 147.4967 147.7372 147.9057 148.1159 148.2906 148.5503 148.9910 149.2758 149.7014 149.8995 149.9608 150.4088 150.5482 150.8764 151.1806 151.7454 151.8413 152.2755 152.5977 152.7553 152.8308 153.3901 153.9082 154.6364 154.8151 155.0040 155.4898 155.9900 156.4301 156.5751 156.7964 156.9378 157.3195 157.5134 157.8516 158.9016 159.0995 159.6022 159.8936 160.0268 160.2255 160.3442 160.7092 161.5941 162.0390 162.0912 162.6222 163.6697 163.8644 164.3043 165.0948 167.0789 168.2175 169.4109 170.4511 171.4083 172.4658 172.6576 173.4038 174.3710 175.7260 177.6934 178.5495 179.1137 180.6421 182.3042 185.2013 185.9998 186.7028 187.4600 189.4031 189.5602 192.0659 192.4520 193.6712 195.8631 196.3904 198.8712 201.7049 204.7329 206.1862 206.6443 221.3408 221.6850 222.4066 222.9266 222.9319 223.5345 225.7530 225.9562 227.8731 229.2734 294.4925 294.7615 295.7034 297.1154 308.5121 313.3189 609.1092 618.0231 620.3895 625.8528 629.0746 630.6561 631.5881 632.5573 634.0824 634.2475 635.2932 635.4651 636.6674 636.7480 637.5108 639.3441 641.9199 642.6640 647.6340 650.7636 657.1934 658.0560 701.5764 707.5730 876.4891 1200.3795 1212.8343 1214.9858 -0.0000000 0 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055030 -0.059394 -0.276282 -0.446051 -0.330561 -0.087209 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