Orca 5.0.2 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 Br Br O N C C C C C C C H H H 1 1 2 3 4 4 4 4 4 4 4 5 5 5 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8195,.8355,.0018;-2.8484,.8053,.0014;.0818,1.9469,.0023;.0046,-4.7519,.0107;-.0048,.6222,.0006;.0015,-2.1755,-.0049;1.1955,-.1031,-.0002;-1.2005,-.1083,-.0004;1.209,-1.4809,-.0029;-1.2073,-1.4891,-.003;.0041,-3.5984,-.0016;2.1424,-2.0272,-.0028;-2.1378,-2.0407,-.003;-.7755,2.3926,.0023; 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 590 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 417 ENuc 1110.1683887780 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 7.290e-06 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.070 sec 35 35 8 7 6 6 6 6 6 6 6 1 1 1 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8195,.8355,.0018;-2.8484,.8053,.0014;.0818,1.9469,.0023;.0046,-4.7519,.0107;-.0048,.6222,.0006;.0015,-2.1755,-.0049;1.1955,-.1031,-.0002;-1.2005,-.1083,-.0004;1.209,-1.4809,-.0029;-1.2073,-1.4891,-.003;.0041,-3.5984,-.0016;2.1424,-2.0272,-.0028;-2.1378,-2.0407,-.003;-.7755,2.3926,.0023; 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 "WATER" 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8195,.8355,.0018;-2.8484,.8053,.0014;.0818,1.9469,.0023;.0046,-4.7519,.0107;-.0048,.6222,.0006;.0015,-2.1755,-.0049;1.1955,-.1031,-.0002;-1.2005,-.1083,-.0004;1.209,-1.4809,-.0029;-1.2073,-1.4891,-.003;.0041,-3.5984,-.0016;2.1424,-2.0272,-.0028;-2.1378,-2.0407,-.003;-.7755,2.3926,.0023; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 712 GEPOL Volume 2035.0911 GEPOL Surface-area 956.2867 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -5546.97714470 1110.16838878 -6657.14553348 -9913.45447850 3256.30894502 -0.01683902 -11085.03176852 5538.05462382 2.00161113 65.000026897252 65.000026897252 130.000053794505 -177.848942631389 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13141.8680 -13141.5281 -1704.4036 -1704.0680 -1535.7346 -1535.6617 -1535.6599 -1535.3998 -1535.3269 -1535.3229 -524.9698 -392.7761 -282.7430 -281.9534 -281.8168 -281.2485 -281.2348 -280.8960 -280.8456 -240.4293 -240.0965 -181.2731 -180.9621 -180.9607 -180.9465 -180.6338 -180.6172 -75.4699 -75.3827 -75.3803 -75.1433 -75.1250 -75.1246 -75.0574 -75.0447 -74.7870 -74.7866 -33.2192 -28.4756 -27.8748 -26.3610 -25.5775 -24.0612 -23.4195 -21.4563 -20.3161 -18.7532 -17.9472 -17.2047 -15.5172 -15.2723 -14.7837 -14.3820 -14.0665 -13.9024 -13.2659 -12.7975 -12.5301 -12.3548 -12.1788 -11.1964 -11.0849 -10.6895 -9.4620 -9.0407 0.3972 0.7698 1.4387 2.3438 3.1361 3.3582 3.6758 3.9978 4.7004 5.0310 5.2638 5.7537 6.1642 6.8245 6.9407 7.1795 7.2716 7.4494 7.5800 8.0655 8.2459 8.3245 8.3513 8.7344 9.0186 9.2322 9.4966 9.6074 9.6111 9.8583 9.8719 10.2065 10.4025 10.6248 10.7809 11.2085 11.3386 11.6137 11.7519 11.9429 12.2350 13.2288 13.3916 13.4607 13.8747 14.0198 14.3302 14.3721 14.9833 14.9890 15.3120 15.6588 16.3151 16.4350 16.8894 17.5671 17.6754 17.8400 17.9205 18.1792 18.9467 19.3454 19.7453 19.8473 20.0081 20.1138 20.2892 20.4487 21.0113 21.0460 21.3250 21.7079 22.3768 22.6166 22.8732 22.9463 23.0780 23.8319 24.4487 24.9705 25.5439 25.9490 26.4413 26.5315 26.9498 27.5539 27.8793 28.9940 29.0605 29.2697 29.8952 30.1792 30.6954 31.4172 31.4591 31.6716 32.1815 33.0778 33.3612 33.5924 33.9749 34.2630 34.3596 34.6418 34.7385 36.0799 36.4089 36.8428 37.1080 37.3719 37.4679 37.8988 38.5881 39.1094 39.3409 39.5602 40.0696 40.4704 40.4987 40.7076 40.7139 41.2733 41.2981 41.8134 41.8996 42.1271 43.0972 43.1423 43.5702 43.8012 44.1524 44.2162 44.6025 44.7755 44.7805 45.5399 45.7418 46.1167 46.3754 46.5042 46.8853 47.0201 47.5443 47.7321 47.7702 47.7946 48.7586 48.8850 49.6930 49.9465 50.2637 50.5871 50.8520 51.0256 51.2372 52.6001 52.9903 53.5233 53.5295 53.8435 54.5617 54.6463 55.3822 55.6900 55.8700 56.2539 56.6597 57.4380 59.5373 60.4706 60.8582 61.1834 61.2420 61.5209 62.2846 63.0251 63.9769 64.9871 66.3330 67.3760 68.3030 68.5227 69.3419 70.4852 71.0095 71.2003 72.2022 72.9749 73.2111 74.0116 74.1619 74.3192 74.4517 75.5676 75.9376 76.4637 77.2472 77.4890 78.8382 79.3876 80.5605 80.7379 81.0703 81.1366 81.4836 81.9712 82.1631 82.8146 82.8388 83.2271 83.4889 83.8185 84.3773 84.8712 85.3819 85.8040 85.8639 86.3145 86.5914 87.0680 87.7929 87.8608 88.2519 89.5107 89.7120 89.7994 90.2199 90.3477 90.7931 91.4522 91.8986 92.7244 92.7539 93.7178 94.1309 94.2591 94.8899 95.0294 95.7647 96.3468 96.9565 97.1373 97.2197 97.4696 97.8234 98.0134 98.8409 99.9773 100.8697 100.9812 102.6902 102.7850 104.2300 104.4431 104.6388 104.7747 105.0594 106.0937 107.1935 107.4778 108.3329 109.3077 110.2561 110.3528 110.4658 110.8505 111.3723 111.6859 111.8185 112.0807 112.8082 113.2196 113.7876 114.2244 115.0584 115.1560 115.3477 115.5599 116.3184 116.8378 117.0980 117.4596 118.2556 118.3195 119.1155 119.5163 119.8077 120.5991 121.9040 123.3751 123.5992 123.8984 124.8052 125.1638 125.9646 126.0850 126.6343 126.9573 127.3700 128.2433 129.7497 130.5288 132.0601 133.3317 133.4808 134.2433 134.5919 136.1347 137.0998 137.9975 138.1781 139.9286 140.5574 142.3653 144.2969 144.8797 146.3748 147.2897 147.8230 150.1035 151.4425 152.3803 154.1559 154.5576 158.1262 158.4065 160.9531 161.7406 163.4101 164.7141 170.4638 172.6178 173.4355 177.4174 181.7017 186.1950 187.4576 189.5364 194.9364 205.1625 207.4864 214.3815 215.7186 612.0782 625.8295 629.3180 631.2073 634.9250 643.0478 653.5996 875.7052 1201.5368 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O N C C C C C C C H H H -0.005173 -0.021885 -0.291022 -0.126375 0.264807 0.162594 -0.081139 -0.079438 -0.130263 -0.134947 -0.088643 0.141444 0.147504 0.242536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O N C C C C C C C H H H 35.0052 35.0219 8.2910 7.1264 5.7352 5.8374 6.0811 6.0794 6.1303 6.1349 6.0886 0.8586 0.8525 0.7575 35.0000 35.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 -0.0052 -0.0219 -0.2910 -0.1264 0.2648 0.1626 -0.0811 -0.0794 -0.1303 -0.1349 -0.0886 0.1414 0.1475 0.2425 1.2427 1.2484 2.2350 3.1125 3.9008 3.7025 4.0020 3.9437 3.9986 3.9561 3.9838 1.0156 1.0092 1.0234 1.2427 1.2484 2.2350 3.1125 3.9008 3.7025 4.0020 3.9437 3.9986 3.9561 3.9838 1.0156 1.0092 1.0234 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.2295 1.1862 1.2632 0.9459 3.0160 1.2705 1.2968 1.3794 1.3838 0.9319 1.4704 1.4139 0.9699 0.9631 0 6 1 7 2 4 2 13 3 10 4 6 4 7 5 8 5 9 5 10 6 8 7 9 8 11 9 12 -0.005486467 -5546.982631169535 -0.55281 -0.17017 -0.72298 -17.14993 19.00013 1.85019 -0.01630 0.00505 -0.01125 1.98647 5.04919