Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.6635,-1.6314,.0246;-2.6516,1.5549,.2063;2.4286,1.2147,-.168;-2.3869,-1.3822,.4005;1.2241,.6487,-.0395;-1.2152,-.7204,.2428;1.1829,-.746,.065;-1.1757,.6628,.1385;.0233,1.3478,.0021;-.0142,-1.4183,.199;2.5066,2.6217,-.3052;-2.9944,-1.794,-.8191;.0054,2.4265,-.0714;-.0257,-2.4975,.2856;3.5633,2.8604,-.3994;2.1069,3.1402,.5698;1.9863,2.9717,-1.2006;-3.2637,-.9422,-1.448;-3.9014,-2.3364,-.5581;-2.3395,-2.4579,-1.3889; 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 680 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 506 ENuc 887.2579173567 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 8.035e-06 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.116 sec 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.6635,-1.6314,.0246;-2.6516,1.5549,.2063;2.4286,1.2147,-.168;-2.3869,-1.3822,.4005;1.2241,.6487,-.0395;-1.2152,-.7204,.2428;1.1829,-.746,.065;-1.1757,.6628,.1385;.0233,1.3478,.0021;-.0142,-1.4183,.199;2.5066,2.6217,-.3052;-2.9944,-1.794,-.8191;.0054,2.4265,-.0714;-.0257,-2.4975,.2856;3.5633,2.8604,-.3994;2.1069,3.1402,.5698;1.9863,2.9717,-1.2006;-3.2637,-.9422,-1.448;-3.9014,-2.3364,-.5581;-2.3395,-2.4579,-1.3889; 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" 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.6635,-1.6314,.0246;-2.6516,1.5549,.2063;2.4286,1.2147,-.168;-2.3869,-1.3822,.4005;1.2241,.6487,-.0395;-1.2152,-.7204,.2428;1.1829,-.746,.065;-1.1757,.6628,.1385;.0233,1.3478,.0021;-.0142,-1.4183,.199;2.5066,2.6217,-.3052;-2.9944,-1.794,-.8191;.0054,2.4265,-.0714;-.0257,-2.4975,.2856;3.5633,2.8604,-.3994;2.1069,3.1402,.5698;1.9863,2.9717,-1.2006;-3.2637,-.9422,-1.448;-3.9014,-2.3364,-.5581;-2.3395,-2.4579,-1.3889; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.6280 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 1162 GEPOL Volume 1489.1826 GEPOL Surface-area 829.5119 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1380.55959811 887.25791736 -2267.81751547 -3660.30354097 1392.48602551 -0.01377046 -2757.87086364 1377.31126553 2.00235846 52.999991632249 52.999991632249 105.999983264497 -85.992290456520 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3923 -2765.3409 -524.5289 -524.0622 -281.9136 -281.6181 -281.5355 -281.5255 -280.8834 -280.7592 -280.2054 -280.1681 -260.6611 -260.6093 -199.4983 -199.4473 -199.2618 -199.2505 -199.2101 -199.1976 -32.8004 -32.3145 -27.9144 -27.2280 -25.6834 -24.1469 -23.1823 -22.5935 -21.4217 -20.0717 -19.0847 -17.5303 -17.3082 -16.9321 -15.9499 -15.5586 -15.2911 -15.0039 -14.7001 -14.4725 -14.1855 -13.9254 -13.1848 -12.9617 -12.3886 -12.0298 -11.9325 -11.3187 -11.2736 -11.0415 -10.3777 -9.3169 -8.4005 1.1630 1.8105 2.7632 3.5159 3.6811 3.9567 4.3830 4.7452 4.9414 5.4088 5.5578 5.6801 5.8279 5.8577 5.9374 6.3978 6.7605 7.2859 7.3777 7.5557 7.8787 8.0554 8.3680 8.5740 8.7337 9.0555 9.1501 9.4404 9.5387 9.7489 10.0273 10.4072 10.8118 10.9665 11.0747 11.2476 11.5728 11.6975 11.7583 12.0409 12.1976 12.3709 12.4617 12.5689 12.7072 12.8435 13.0886 13.4050 13.7557 13.8700 13.9226 14.0333 14.2546 14.3309 14.6962 14.7924 15.0739 15.3786 15.4199 15.8623 16.0698 16.5112 16.6302 16.8468 17.0382 17.2749 17.9374 18.0941 18.5286 18.8860 19.0859 19.3151 19.3724 19.8081 20.0068 20.4510 20.7654 20.9344 21.6989 21.7864 22.0575 22.2336 22.6435 22.8216 23.2614 23.3984 23.6795 23.8187 24.0179 24.1733 24.3551 25.2097 25.3648 25.6621 26.3200 26.5428 26.8231 27.1199 27.4335 27.6348 27.7755 28.0722 28.1439 28.4763 29.1281 29.6594 29.7717 30.2123 30.6625 30.9435 31.0326 31.2342 31.4140 31.6786 32.1838 32.4894 32.8064 33.0690 33.2916 33.5805 34.0851 34.8916 35.3246 35.4307 36.2635 36.7806 37.0322 37.3937 37.6961 37.8742 38.4923 38.7066 39.0346 39.2283 39.7687 40.0235 40.7714 41.0217 41.3331 41.4649 41.6450 42.0910 42.2977 42.4803 42.6494 43.3902 43.7866 43.9482 44.0721 44.2792 44.8089 45.4300 45.7281 46.2805 46.9927 47.5064 47.6649 48.2336 48.7329 49.3348 49.5296 50.5709 50.8551 50.9180 51.1716 51.7110 51.7810 52.0571 52.2346 52.4197 53.0322 53.3178 53.5473 53.8793 53.9947 54.3987 54.5763 55.0385 55.2478 55.6743 55.9923 56.0347 57.3016 57.6926 58.1767 59.1148 59.2988 59.3898 59.6114 59.7859 60.0079 60.0984 60.7076 61.0960 61.8172 62.3527 62.8052 63.1810 63.2213 63.3866 63.5292 63.9458 64.0549 64.4582 64.6682 64.8367 65.1319 65.5542 66.0085 66.6200 67.0649 67.8058 68.0868 68.2723 69.2577 69.5798 70.4608 70.6130 72.3251 72.5372 72.8400 73.0900 73.3701 73.8484 75.4342 75.5592 75.9334 76.3675 76.8750 77.2370 77.8540 78.2051 78.6464 78.7858 79.0056 79.2281 79.4531 79.8551 80.3826 80.7514 81.0293 81.2709 81.5552 81.6971 81.9130 82.1032 82.2089 82.5614 82.7607 83.2045 83.4449 83.5527 83.7178 83.9007 84.3758 84.6219 85.4009 85.8380 86.0713 86.3812 86.6919 87.2294 87.8868 88.0482 88.3537 88.5140 89.1397 89.2377 89.3891 89.9385 90.1631 90.2448 91.2895 91.8838 92.0811 92.1247 92.5767 93.0949 93.1299 93.4680 93.5999 93.7535 94.3572 94.9070 95.3164 95.3737 96.0734 96.4178 96.7451 97.1150 97.3669 97.6293 97.6736 97.9780 98.3606 98.9150 99.2597 100.0138 100.5297 100.7577 101.1067 101.5064 101.7773 102.2307 102.5481 102.7942 103.4846 104.1212 104.3241 105.1846 105.6106 105.8325 106.0016 106.4278 106.8386 107.0305 107.1616 107.6919 108.9053 109.4971 110.4019 110.9187 110.9743 111.4979 111.7753 112.1801 112.5055 112.6954 113.2912 113.6508 114.0267 114.3818 114.7001 115.3381 115.6192 115.8639 116.3437 116.6748 117.1464 117.2270 117.7839 118.1728 118.7144 118.9890 119.0800 120.0518 120.4474 121.0467 121.4701 122.3557 123.0568 123.7611 124.3397 125.4716 125.6947 125.9744 126.4827 126.7934 127.0348 127.9865 128.1514 129.3009 130.0875 131.5577 131.7782 132.6715 133.6480 134.4586 135.4337 136.0328 136.7942 137.4949 137.5156 138.8497 138.9370 139.6157 140.3283 140.8426 141.3768 141.5653 142.3798 143.4548 143.9512 144.4960 145.4514 146.2595 146.3496 146.8467 147.9480 148.6888 149.4434 150.5825 151.0209 151.8880 152.7997 153.1730 153.5521 154.1083 155.0840 155.3367 155.8823 156.3515 157.4421 160.8654 162.7365 163.0324 165.6413 168.2994 169.9147 170.9902 173.3342 177.4713 178.0260 181.0933 185.4163 185.7222 187.9255 188.3975 189.2182 191.6885 196.6756 199.3924 201.5738 202.7450 206.1495 221.6119 221.8890 223.1781 223.6197 223.6886 223.8193 226.9161 228.7716 229.1990 230.1739 294.9025 295.2090 297.2190 298.8644 312.2020 313.6010 610.2755 623.6725 629.0893 632.4888 633.7290 643.0126 644.8201 648.9667 710.1712 717.9012 1207.5090 1210.1906 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H -0.084443 -0.079139 -0.312249 -0.367095 0.285016 0.147125 -0.017598 0.000531 -0.175824 -0.107518 -0.127150 -0.097718 0.123179 0.130935 0.124900 0.115750 0.116848 0.096639 0.122609 0.105198 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H 17.0844 17.0791 8.3122 8.3671 5.7150 5.8529 6.0176 5.9995 6.1758 6.1075 6.1271 6.0977 0.8768 0.8691 0.8751 0.8842 0.8832 0.9034 0.8774 0.8948 17.0000 17.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0844 -0.0791 -0.3122 -0.3671 0.2850 0.1471 -0.0176 0.0005 -0.1758 -0.1075 -0.1271 -0.0977 0.1232 0.1309 0.1249 0.1158 0.1168 0.0966 0.1226 0.1052 1.2278 1.2348 2.0844 1.9817 3.9216 3.9669 3.8701 3.9821 3.9166 4.0270 3.8681 3.8522 1.0307 1.0148 0.9936 0.9858 0.9864 0.9939 0.9928 0.9888 1.2278 1.2348 2.0844 1.9817 3.9216 3.9669 3.8701 3.9821 3.9166 4.0270 3.8681 3.8522 1.0307 1.0148 0.9936 0.9858 0.9864 0.9939 0.9928 0.9888 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0541 1.0723 1.1644 0.9035 1.0003 0.8915 1.2829 1.3724 1.3814 1.4294 1.4229 1.3794 0.9487 0.9649 0.9817 0.9784 0.9784 0.9770 0.9842 0.9760 0 6 1 7 2 4 2 10 3 5 3 11 4 6 4 8 5 7 5 9 6 9 7 8 8 12 9 13 10 14 10 15 10 16 11 17 11 18 11 19 -0.007744615 -1380.567342724290 -1.61950 1.62326 0.00377 2.95155 -2.19579 0.75576 -4.29123 3.50768 -0.78354 1.08864 2.76709