Orca 4.2.1 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6795,.6222,.0582;-.0535,1.8548,.4394;-2.6241,-1.9052,.0497;-1.3937,.0152,.2573;-.3906,-2.05,-.116;-2.6,.8485,.4595;-3.5117,.873,-.7666;-3.3345,.4927,1.7452;-.1465,.6647,.2669;-1.5584,-1.3369,.0662;-2.7929,1.2426,-2.0558;.8688,-1.5287,-.1271;1.007,-.202,.0572;1.993,-2.4857,-.3457;-2.2008,1.8532,.5811;-4.2808,1.6219,-.5573;-4.0351,-.0761,-.8793;-3.842,-.4669,1.6866;-2.6516,.478,2.595;-4.0848,1.2584,1.9454;-2.2483,2.1827,-1.9563;-2.0763,.4779,-2.358;-3.503,1.3551,-2.8748;-.5249,-3.0391,-.2512;1.6381,-3.5097,-.4554;2.6911,-2.4575,.4901;2.553,-2.2239,-1.2428; 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 Number of auxiliary basis functions 838 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 633 ENuc 1292.0571356563 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 3.756e-05 Time for diagonalization 0.126 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.130 sec Total time needed 0.257 sec 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6795,.6223,.0582;-.0535,1.8548,.4394;-2.6241,-1.9052,.0497;-1.3937,.0152,.2573;-.3906,-2.05,-.116;-2.6,.8485,.4595;-3.5117,.873,-.7666;-3.3345,.4927,1.7452;-.1465,.6647,.2669;-1.5584,-1.3369,.0662;-2.7929,1.2426,-2.0558;.8688,-1.5287,-.1271;1.007,-.202,.0572;1.993,-2.4857,-.3457;-2.2008,1.8532,.5811;-4.2808,1.6219,-.5573;-4.0351,-.0761,-.8793;-3.842,-.4669,1.6866;-2.6516,.478,2.595;-4.0848,1.2584,1.9454;-2.2483,2.1827,-1.9563;-2.0763,.4779,-2.358;-3.503,1.3551,-2.8748;-.5249,-3.0391,-.2512;1.6381,-3.5097,-.4554;2.6911,-2.4575,.4901;2.553,-2.2239,-1.2428; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6795,.6222,.0582;-.0535,1.8548,.4394;-2.6241,-1.9052,.0497;-1.3937,.0152,.2573;-.3906,-2.05,-.116;-2.6,.8485,.4595;-3.5117,.873,-.7666;-3.3345,.4927,1.7452;-.1465,.6647,.2669;-1.5584,-1.3369,.0662;-2.7929,1.2426,-2.0558;.8688,-1.5287,-.1271;1.007,-.202,.0572;1.993,-2.4857,-.3457;-2.2008,1.8532,.5811;-4.2808,1.6219,-.5573;-4.0351,-.0761,-.8793;-3.842,-.4669,1.6866;-2.6516,.478,2.595;-4.0848,1.2584,1.9454;-2.2483,2.1827,-1.9563;-2.0763,.4779,-2.358;-3.503,1.3551,-2.8748;-.5249,-3.0391,-.2512;1.6381,-3.5097,-.4554;2.6911,-2.4575,.4901;2.553,-2.2239,-1.2428; -3185.06732762 1292.05713566 -4477.12446328 -6981.86936213 2504.74489884 -6363.90542649 3178.83809886 2.00195959 66.000135826019 66.000135826019 132.000271652037 -128.501786586216 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 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-13141.3285 -1703.9110 -1535.2574 -1535.1801 -1535.1756 -522.8674 -522.7814 -394.4320 -394.1511 -283.8753 -283.0911 -282.3509 -281.3002 -280.7832 -280.6331 -279.4661 -279.2810 -279.2275 -239.9113 -180.7711 -180.4552 -180.4417 -74.9798 -74.8921 -74.8808 -74.6200 -74.6198 -32.9387 -31.9999 -30.2148 -29.0454 -26.3817 -25.1532 -24.4425 -23.3096 -22.9330 -21.4350 -20.9860 -20.2432 -19.3156 -18.7321 -17.7969 -16.7169 -16.0604 -15.5904 -15.3838 -15.0176 -14.7078 -14.6188 -14.6027 -14.2773 -14.1030 -13.9799 -13.7744 -13.2253 -12.6507 -12.5535 -12.0268 -11.7998 -11.6858 -11.3320 -10.5846 -10.5455 -10.1291 -10.0635 -8.7891 0.7797 2.1964 2.2281 2.6182 3.2812 3.6527 3.8790 4.1654 4.6334 4.7369 4.8807 5.0488 5.2060 5.4128 5.6024 5.7952 6.0066 6.2206 6.3080 6.3339 6.6054 6.6678 6.9731 7.2102 7.3847 7.6131 7.7972 8.0404 8.2906 8.3580 8.4642 8.6211 8.7687 9.0157 9.1817 9.3391 9.4607 9.6533 9.8701 9.9725 10.1296 10.1730 10.6183 10.7808 11.0874 11.2176 11.3542 11.8831 12.0824 12.3172 12.4236 12.6503 12.8074 13.0392 13.3364 13.4150 13.6732 13.8042 13.9548 14.1946 14.2471 14.3613 14.4632 14.5618 14.6090 14.7835 14.8560 14.9558 15.0076 15.1548 15.4457 15.5543 15.7106 15.9891 16.2111 16.6451 16.9163 17.1180 17.3647 17.6405 17.7421 18.0058 18.2272 18.3804 18.5237 18.8357 18.9976 19.0230 19.6982 19.9642 20.4880 20.6154 20.8137 21.0223 21.0988 21.2679 21.8462 22.1265 22.4561 22.6319 23.2482 23.5103 23.7368 24.0580 24.1739 24.6238 24.9045 25.0437 25.2481 25.4192 25.7108 25.9247 26.2430 26.5501 26.6837 26.9506 27.1219 27.3765 27.6924 27.9505 28.1564 28.3223 28.5398 28.6715 29.1191 29.1937 29.4577 29.7420 30.0463 30.1870 30.2755 30.6409 30.9347 31.1273 31.5494 31.7745 31.9654 32.0310 32.5104 32.7737 33.1415 33.6170 33.8883 33.9496 34.0627 34.3705 34.5850 34.8890 35.3045 35.6795 35.9580 36.2443 36.4649 36.7451 37.0571 37.1037 37.4880 37.6957 38.2874 38.7175 38.8664 39.0806 39.3819 39.8048 40.0039 40.1372 40.3647 40.4895 40.6855 40.9243 41.1866 41.3411 41.6341 41.7400 41.8892 41.9846 42.0592 42.3191 42.5068 42.5943 42.7653 43.0699 43.3465 43.6321 43.7725 43.8821 44.1318 44.2152 44.5409 44.7689 44.9127 45.1306 45.2813 45.6344 45.7327 46.0221 46.1099 46.4502 46.5298 46.8288 46.9563 47.2092 47.2885 47.7330 48.0007 48.1093 48.8670 49.0059 49.4454 49.6982 50.1918 50.5039 50.5999 51.0456 51.5602 52.2128 52.3275 52.6609 52.9787 53.0142 53.5431 54.4550 54.6621 55.9526 56.3290 56.7607 56.9725 57.3354 57.5416 57.7538 58.1179 59.1048 59.4196 59.6515 59.7916 60.0502 60.5261 61.0602 61.7910 62.0603 62.2358 63.0865 63.8372 64.5452 65.1143 65.6828 66.2324 67.2290 67.4529 67.6890 67.9893 68.4383 68.9760 69.5754 70.0312 70.3444 70.5381 70.7910 71.0416 71.2583 71.8282 72.2231 72.8975 73.0140 73.5010 73.8334 74.1559 74.5117 74.9768 75.5877 76.2082 76.3965 76.7325 77.1631 77.6716 77.9368 78.2346 78.3197 78.6167 79.1220 79.2964 79.4722 79.7141 79.7640 79.9668 80.1751 80.7845 80.8967 81.4097 81.4407 81.6913 81.7698 82.0545 82.4423 82.5614 82.8914 83.1272 83.4115 83.6644 84.2552 84.3002 84.5278 84.6495 85.1501 85.3287 85.6260 85.8682 86.1798 86.6359 86.8782 86.9687 87.2961 87.4984 87.8100 87.9118 88.0929 88.1979 88.3402 88.7946 89.3428 89.5802 89.6094 89.7951 90.3205 90.6447 90.8998 91.1597 91.3641 91.4622 92.1143 92.3443 92.3932 92.5270 92.8177 93.0358 93.3072 93.5852 94.0114 94.3319 94.5151 94.8068 95.1255 95.2458 95.4319 95.7851 96.0738 96.5642 96.7563 96.9664 97.3582 97.5131 97.7355 97.8355 98.1170 98.5321 98.7256 98.9493 99.1987 99.5124 99.8221 100.1486 100.4903 100.7702 101.1252 101.6574 102.0348 102.1687 102.7095 103.0124 103.2808 103.4296 103.9424 104.1659 104.3972 104.7690 104.9259 105.5264 105.8452 106.1840 106.8970 107.0090 107.5333 107.7706 108.1556 108.4949 108.5788 108.9582 109.0793 109.3292 109.3691 110.0147 110.2052 110.5647 110.6902 111.0138 111.3164 111.6691 111.9448 112.3433 112.4930 112.6936 112.9209 113.3956 113.4650 113.7413 113.9111 114.1761 114.3634 114.5094 114.6720 115.0392 115.3552 115.4980 115.7127 116.0460 116.4178 116.5677 116.8852 116.9707 117.2261 117.3856 118.0447 118.9574 119.1699 119.5467 119.7031 119.8078 119.9934 120.5000 120.8803 121.2404 121.5591 121.8994 122.0841 122.5279 123.1859 123.5244 123.7443 124.5674 124.9139 125.0160 125.9548 126.0080 126.2372 127.1735 127.4673 127.6382 128.5101 129.1572 129.2030 129.7875 130.0270 130.4388 130.6809 131.6460 131.7920 131.9945 132.1934 132.3735 133.1264 133.1413 133.6725 134.1476 134.8035 135.0159 135.5327 136.1041 136.5320 136.9014 137.4579 137.4969 137.7262 138.4423 138.7700 139.6853 140.3454 140.5630 140.9264 141.5327 142.0560 142.6221 142.9431 143.3393 143.6078 143.9860 144.3856 145.2421 145.3533 145.5707 146.1117 146.3104 146.5523 146.8259 147.7604 148.2112 148.3238 148.6360 148.8336 149.2499 149.2558 149.6427 149.9194 149.9759 150.3153 150.8716 151.8316 152.2330 152.4916 152.6427 153.0530 153.8306 154.1120 154.2572 154.4476 154.7573 155.3101 155.4516 156.2048 156.5565 156.8480 157.4800 157.5969 157.9188 158.5767 159.5126 159.6446 159.8524 160.1112 160.8986 161.2339 161.6216 164.4398 166.6837 169.5553 170.5894 172.3723 172.7521 175.7525 177.2444 178.3040 178.7250 179.2689 182.4847 184.5491 186.6089 188.5163 188.5739 188.7530 195.0283 196.7021 196.9487 197.7793 202.1231 215.6502 619.4346 635.0787 635.6903 641.7298 642.4856 646.7417 646.8585 648.3632 649.6745 899.5602 907.6726 1200.2982 1201.3378 -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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 0.016256 -0.361108 -0.395187 -0.120200 -0.144391 0.067380 -0.112620 -0.279718 0.297316 0.336706 -0.270007 0.167528 -0.235246 -0.220540 0.098210 0.071216 0.087112 0.105516 0.091261 0.088927 0.091974 0.070731 0.093663 0.151353 0.069710 0.116732 0.117427 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 34.9837 8.3611 8.3952 7.1202 7.1444 5.9326 6.1126 6.2797 5.7027 5.6633 6.2700 5.8325 6.2352 6.2205 0.9018 0.9288 0.9129 0.8945 0.9087 0.9111 0.9080 0.9293 0.9063 0.8486 0.9303 0.8833 0.8826 35.0000 8.0000 8.0000 7.0000 7.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 -0.3611 -0.3952 -0.1202 -0.1444 0.0674 -0.1126 -0.2797 0.2973 0.3367 -0.2700 0.1675 -0.2352 -0.2205 0.0982 0.0712 0.0871 0.1055 0.0913 0.0889 0.0920 0.0707 0.0937 0.1514 0.0697 0.1167 0.1174 1.2913 2.1591 2.1148 3.1681 3.2592 3.7953 3.8242 3.9275 4.1987 4.3554 3.9475 3.7373 3.9388 3.9644 1.0398 1.0093 1.0222 1.0142 1.0069 1.0051 1.0055 1.0057 1.0064 1.0362 1.0141 0.9996 0.9989 1.2913 2.1591 2.1148 3.1681 3.2592 3.7953 3.8242 3.9275 4.1987 4.3554 3.9475 3.7373 3.9388 3.9644 1.0398 1.0093 1.0222 1.0142 1.0069 1.0051 1.0055 1.0057 1.0064 1.0362 1.0141 0.9996 0.9989 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1048 1.3419 2.0416 2.0028 0.8283 1.1211 1.1585 1.1035 1.1640 0.9601 0.9352 0.9455 1.0118 0.9310 0.9975 0.9995 0.9900 0.9958 0.9892 1.0229 0.9930 0.9919 0.9965 1.6102 0.9480 0.9943 0.9773 0.9769 0 11 0 12 1 8 2 9 3 5 3 8 3 9 4 9 4 11 4 23 5 6 5 7 5 14 6 10 6 15 6 16 7 17 7 18 7 19 8 12 10 20 10 21 10 22 11 12 11 13 13 24 13 25 13 26 -0.012637833 -3185.079965457348 -46.12738 46.55920 0.43182 -8.18543 6.75857 -1.42686 -3.63766 3.37443 -0.26323 1.51383 3.84785