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:2.8208,.8363,.0002;-2.8357,.8219,.0002;.0765,1.9477,.0002;.0016,-4.7558,.0006;.0007,.6231,0;.0015,-2.1785,-.0006;1.2007,-.1002,-.0001;-1.1943,-.1055,-.0001;1.2063,-1.4794,-.0004;-1.2038,-1.4865,-.0004;.0027,-3.6045,.0006;2.1425,-2.0197,-.0002;-2.1387,-2.029,-.0002;-.7965,2.3576,.0003; 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 1110.8857771449 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 7.220e-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:2.8208,.8363,.0002;-2.8357,.8219,.0002;.0765,1.9477,.0002;.0016,-4.7558,.0006;.0007,.6231,0;.0015,-2.1785,-.0006;1.2007,-.1002,-.0001;-1.1943,-.1055,-.0001;1.2063,-1.4794,-.0004;-1.2038,-1.4865,-.0004;.0027,-3.6045,.0006;2.1425,-2.0197,-.0002;-2.1387,-2.029,-.0002;-.7965,2.3576,.0003; 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 4 273.8889999999999 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:2.8208,.8363,.0002;-2.8357,.8219,.0002;.0765,1.9477,.0002;.0016,-4.7558,.0006;.0007,.6231,0;.0015,-2.1785,-.0006;1.2007,-.1002,-.0001;-1.1943,-.1055,-.0001;1.2063,-1.4794,-.0004;-1.2038,-1.4865,-.0004;.0027,-3.6045,.0006;2.1425,-2.0197,-.0002;-2.1387,-2.029,-.0002;-.7965,2.3576,.0003; -5546.96998322 1110.88577714 -6657.85576037 -9915.17629427 3257.32053390 -11085.07250518 5538.10252195 2.00160117 65.000014761022 65.000014761022 130.000029522045 -177.854958048955 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 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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 -13142.2872 -13141.7349 -1704.8219 -1704.2737 -1536.1528 -1536.0801 -1536.0782 -1535.6062 -1535.5323 -1535.5278 -525.3608 -392.6956 -283.0363 -282.3406 -282.1503 -281.5876 -281.2760 -281.1909 -281.0026 -240.8471 -240.3018 -181.6899 -181.3822 -181.3773 -181.1559 -180.8372 -180.8197 -75.8868 -75.8016 -75.7962 -75.5438 -75.5431 -75.3523 -75.2646 -75.2512 -74.9887 -74.9882 -33.6624 -28.5862 -27.9992 -26.7161 -25.8694 -24.3864 -23.7595 -21.7462 -20.6816 -19.1504 -18.2623 -17.5458 -15.8848 -15.6858 -15.1948 -14.6824 -14.4050 -14.1110 -13.0987 -12.9400 -12.7824 -12.5599 -12.1438 -11.6178 -11.3029 -10.8919 -9.7969 -9.3165 0.1743 0.3824 1.0969 2.1566 2.7384 3.1173 3.4183 3.9165 4.3228 4.6357 4.9773 5.4469 5.8225 6.4635 6.6062 6.8807 6.9589 7.1302 7.3283 7.8945 7.9773 8.0685 8.0903 8.5505 8.7716 8.9659 9.2773 9.3832 9.4506 9.5863 9.6316 9.8744 10.0989 10.3034 10.5876 10.9693 11.0160 11.2500 11.5134 11.7799 12.5147 12.9082 13.0660 13.2230 13.5575 13.7583 13.9304 14.1741 14.6981 14.6982 14.9588 15.6566 16.1812 16.4201 16.6556 17.2585 17.4113 17.6342 17.6852 18.0469 18.7197 19.2865 19.4610 19.5130 19.7937 19.8721 19.8823 20.1515 20.7221 20.7951 21.0074 21.5148 21.9842 22.3394 22.5233 22.5776 22.6730 23.3772 24.1432 24.6644 25.2289 25.6388 26.1963 26.3206 26.6386 27.1954 27.6860 28.5612 28.7145 28.9463 29.5686 29.8413 30.3827 31.0824 31.1635 31.4379 31.9306 32.7530 33.1321 33.3168 33.7229 33.9718 34.0868 34.3034 34.3855 35.7835 36.1392 36.4920 37.0579 37.2025 37.2143 37.4759 38.2807 38.8923 39.1595 39.3424 39.7641 40.1329 40.1943 40.3650 40.4496 40.8558 41.1621 41.5291 41.6187 41.7899 42.8123 42.8553 43.2613 43.3842 43.9541 44.0422 44.4522 44.4751 44.7035 45.2321 45.5457 45.8493 46.1544 46.2622 46.6257 46.6669 47.1221 47.3755 47.4728 47.5011 48.4291 48.5612 49.4224 49.6179 49.9707 50.2691 50.6216 50.6992 50.8558 52.4379 52.7792 53.2838 53.3795 53.7899 54.3227 54.3696 55.0801 55.3157 55.8560 55.8823 56.4291 57.2702 59.0890 60.1311 60.4996 60.9167 60.9326 61.2780 62.0736 62.7219 64.0428 64.8125 65.9850 67.1028 68.0512 68.5337 69.0690 70.2183 70.7744 70.8776 71.9331 72.7230 72.8560 73.8063 73.8482 74.1455 74.4303 75.4708 75.5948 76.1984 76.8786 77.1689 78.4815 79.1357 80.1507 80.3756 80.8204 80.9234 81.1759 81.6146 81.7052 82.5158 82.5690 82.8423 83.1523 83.5192 84.1411 84.5781 85.1638 85.4563 85.5941 86.1086 86.4021 86.8370 87.4906 87.7252 87.9755 89.2080 89.3978 89.5573 89.9108 90.0140 90.4364 91.2140 91.4917 92.3438 92.4599 93.4020 93.7952 94.0923 94.6037 94.8198 95.3127 96.0205 96.5371 96.8287 96.8786 97.1362 97.5519 97.7200 98.5487 99.6457 100.4015 100.7810 102.2895 102.4629 103.8071 104.1199 104.2382 104.5156 104.6458 105.8151 106.8690 107.1181 108.0057 109.0882 109.8398 110.3657 110.3749 110.6029 110.9025 111.2864 111.5866 111.8047 112.4191 112.9833 113.5751 113.7878 114.7585 114.8034 115.1408 115.1997 115.9625 116.5386 116.8037 117.0456 117.8929 118.0550 118.8115 119.1509 119.4065 120.1528 121.6677 122.9317 123.2880 123.6207 124.5320 125.1131 125.7648 125.7865 126.2844 127.0301 127.4061 128.0872 129.2609 130.3544 131.9570 133.1236 133.2236 133.9474 134.2810 135.8531 136.7412 137.5283 137.8242 139.3616 140.2603 142.0197 144.4472 144.7574 146.3918 146.9027 147.4886 149.9298 151.5730 152.1425 153.8554 154.3309 158.1036 158.3835 160.8266 161.6464 162.8581 164.9581 170.4434 172.4659 173.3817 177.0332 181.4342 185.8522 187.3389 188.8959 194.5953 204.9407 206.7556 214.0412 215.6272 611.7129 625.6794 629.0096 631.0010 634.6572 643.0045 653.7477 875.8763 1201.0775 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 0.020277 -0.020186 -0.263856 -0.010247 0.241099 0.170809 -0.084019 -0.069623 -0.135560 -0.149055 -0.168328 0.129758 0.135512 0.203418 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 34.9797 35.0202 8.2639 7.0102 5.7589 5.8292 6.0840 6.0696 6.1356 6.1491 6.1683 0.8702 0.8645 0.7966 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 0.0203 -0.0202 -0.2639 -0.0102 0.2411 0.1708 -0.0840 -0.0696 -0.1356 -0.1491 -0.1683 0.1298 0.1355 0.2034 1.2641 1.2564 2.2556 3.1186 3.9005 3.7291 4.0561 3.9586 4.0058 3.9730 3.9663 1.0217 1.0138 1.0651 1.2641 1.2564 2.2556 3.1186 3.9005 3.7291 4.0561 3.9586 4.0058 3.9730 3.9663 1.0217 1.0138 1.0651 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2531 1.1742 1.2579 0.9738 3.0214 1.2779 1.3071 1.3917 1.3997 0.9121 1.4791 1.4219 0.9571 0.9510 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 -0.005467468 -5546.975450691493 -0.63701 0.07891 -0.55810 -17.24946 18.72623 1.47677 -0.00199 0.00176 -0.00024 1.57871 4.01277