Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9974,.6331,.0784;-2.1753,.7849,1.1494;-1.7916,-.9517,-.1717;-2.6392,-1.4448,.3137;-.4219,-1.3397,.3669;.6634,-1.2567,-.4201;1.9647,-.7054,.0705;2.1483,-.9401,1.124;2.8305,-1.0343,-.5142;1.8104,.8384,-.1136;1.8464,1.0967,-1.1779;2.6305,1.3709,.3759;.4586,1.3813,.5046;-.721,1.2263,-.3292;.5203,-1.2261,-1.5036;-1.8519,-1.1433,-1.2472;.2971,1.0053,1.517;-.6323,1.5782,-1.3621;-2.8445,.9885,-.5146;.6048,2.482,.5613;-.3133,-1.4019,1.4502; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_66 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.6093490655 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.020e-04 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.043 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9974,.6331,.0784;-2.1753,.7849,1.1494;-1.7916,-.9517,-.1717;-2.6392,-1.4448,.3137;-.4219,-1.3397,.3669;.6634,-1.2567,-.4201;1.9647,-.7054,.0705;2.1483,-.9401,1.124;2.8305,-1.0343,-.5142;1.8104,.8384,-.1136;1.8464,1.0967,-1.1779;2.6305,1.3709,.3759;.4586,1.3813,.5046;-.721,1.2263,-.3292;.5203,-1.2261,-1.5036;-1.8519,-1.1433,-1.2472;.2971,1.0053,1.517;-.6323,1.5782,-1.3621;-2.8445,.9885,-.5146;.6048,2.482,.5613;-.3133,-1.4019,1.4502; 1 1 m062x cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9974,.6331,.0784;-2.1753,.7849,1.1494;-1.7916,-.9517,-.1717;-2.6392,-1.4448,.3137;-.4219,-1.3397,.3669;.6634,-1.2567,-.4201;1.9647,-.7054,.0705;2.1483,-.9401,1.124;2.8305,-1.0343,-.5142;1.8104,.8384,-.1136;1.8464,1.0967,-1.1779;2.6305,1.3709,.3759;.4586,1.3813,.5046;-.721,1.2263,-.3292;.5203,-1.2261,-1.5036;-1.8519,-1.1433,-1.2472;.2971,1.0053,1.517;-.6323,1.5782,-1.3621;-2.8445,.9885,-.5146;.6048,2.482,.5613;-.3133,-1.4019,1.4502; -312.28128626 379.60934907 -691.89063532 -1159.98069184 468.09005652 -622.29703450 310.01574825 2.00730782 29.999974319851 29.999974319851 59.999948639701 -23.082653752456 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 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 -295.3867 -292.4812 -292.4361 -292.1785 -291.9116 -291.3905 -291.2552 -291.1628 -31.2567 -29.0733 -28.8977 -26.1638 -25.6501 -23.2599 -22.8778 -21.7495 -20.4581 -19.9548 -19.2933 -18.2819 -17.9679 -17.7423 -17.6387 -16.7658 -16.5084 -16.0734 -15.9387 -15.3753 -15.0098 -12.5382 -7.5282 -3.4904 -2.5412 -2.1396 -1.9270 -1.2956 -0.9527 -0.7674 -0.6776 -0.4651 -0.2571 -0.0430 0.0832 0.6052 0.9957 1.1135 1.2452 1.9266 2.4121 2.5415 2.9801 3.1885 3.3259 3.7461 4.1139 4.1838 4.4621 4.7272 5.1640 5.4493 5.8012 6.2064 6.4294 6.6147 7.0932 7.3690 7.6884 7.8025 8.1462 8.4156 8.4545 8.6384 8.9368 9.1118 9.1873 9.3933 9.5165 9.7002 9.7636 9.8435 9.9091 10.5183 10.6312 10.8765 11.0745 11.4160 11.8283 12.1570 12.4238 12.8929 14.2016 14.5970 15.1785 15.6488 16.1383 16.4432 16.6279 16.7140 17.2600 17.8511 18.5774 18.9520 19.1333 20.0376 20.1436 20.5510 20.7367 21.5098 21.9055 22.1849 22.4531 23.0430 23.4177 23.6710 23.7698 24.2626 24.7724 24.9500 25.1655 25.2954 25.5406 25.8758 26.2406 26.3380 26.4458 26.6446 26.8300 27.2592 27.4969 27.6390 27.8464 28.3825 28.5481 28.7529 28.8978 29.3619 29.6307 30.1749 30.5407 30.7911 30.8730 31.0242 31.5508 31.6486 32.1472 32.4653 32.5786 33.0208 33.7529 33.9070 34.2221 34.6913 34.8562 35.1212 35.1495 35.9349 36.0216 36.3156 36.7931 36.9190 37.2170 37.9792 38.3923 38.6896 38.8526 39.3534 40.0832 40.4365 40.8782 41.5421 41.9205 43.0158 43.2273 45.2963 45.9072 46.9446 49.8737 53.5713 55.0604 55.8441 57.1135 58.2152 58.5390 58.6974 59.3230 59.5646 60.3226 60.8065 60.9686 61.3827 61.8835 62.2009 62.6137 62.8226 63.1145 64.0240 64.4688 64.7669 65.0715 65.5067 65.9068 66.4998 66.6546 67.2191 67.2826 67.8830 68.2417 68.5022 68.7406 69.3172 69.4534 69.7811 70.0014 70.4888 70.9878 71.1451 71.3379 71.8054 72.2773 72.6317 72.8945 73.3308 73.5128 74.0304 74.3557 74.7316 75.0815 75.2657 75.7210 75.9358 76.2295 76.9033 77.2774 77.4228 78.0863 78.2439 78.5469 78.9482 78.9694 79.1847 79.4460 79.5140 79.8273 80.1289 80.4385 80.8969 81.2075 81.4738 81.7266 81.9896 82.1279 82.5545 82.6295 82.7217 83.0899 83.5887 83.7308 84.1785 84.2049 84.5044 85.0015 85.1965 85.9991 86.2716 86.7731 87.5703 87.8076 88.0507 88.1157 88.7352 88.8606 89.3404 89.5526 89.8604 89.9832 90.4507 90.8664 91.0524 91.4140 92.3905 92.8160 93.1505 93.5588 94.0244 94.1128 94.3317 94.7407 95.0683 95.3510 95.6988 96.0660 96.2148 96.5145 96.7446 97.2725 97.5072 97.7066 98.0895 98.3188 98.7362 99.3438 99.5755 99.8171 100.3175 100.5558 100.8799 101.0276 101.6000 101.6924 101.9324 102.3147 102.7315 103.0122 103.2360 103.6192 103.7411 104.0806 104.5821 104.7747 105.1018 105.2910 105.7489 105.7572 106.0332 106.1692 106.8505 107.1821 107.3726 108.2873 108.5617 108.7994 109.0070 109.3903 109.6319 110.2130 110.4605 110.5717 110.8747 111.4446 112.0022 112.1351 112.5430 112.9835 113.2131 113.7981 114.2196 114.6274 115.1853 115.8526 116.7609 116.8332 117.1620 117.4454 117.7884 118.6282 119.0606 120.0720 120.4861 121.6478 121.7964 122.4859 122.9339 123.8733 124.5589 125.3311 125.5123 126.2373 126.4540 127.1476 127.5556 128.0177 128.2410 128.8512 129.3231 129.6950 129.8476 130.1957 130.5605 131.3491 132.9160 133.1021 133.4891 134.0321 135.2866 136.1516 136.6305 137.2462 137.8810 138.1948 139.0934 139.7744 140.1406 140.7176 141.1395 141.3014 141.6921 141.9430 142.2107 143.0183 143.5381 144.1750 145.5562 146.1110 147.0594 148.6368 148.9873 149.9929 154.2980 154.4674 155.4162 156.3790 157.2905 158.2178 158.7884 290.2099 298.0517 325.8371 331.4791 344.2257 346.0360 354.2307 368.1987 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.295973 0.214332 -0.285594 0.194801 -0.167135 -0.147042 -0.301329 0.186473 0.187107 -0.275893 0.181677 0.191466 -0.287370 0.101630 0.195872 0.194187 0.199287 0.272415 0.198996 0.232082 0.210012 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.103421 0.014965 0.111952 0.002538 0.052817 0.043526 0.068292 -0.001302 0.003729 0.113383 -0.007856 0.000741 0.078523 0.359475 -0.017492 0.000074 0.007146 0.024910 0.010589 0.050442 -0.019873 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2960 0.7857 6.2856 0.8052 6.1671 6.1470 6.3013 0.8135 0.8129 6.2759 0.8183 0.8085 6.2874 5.8984 0.8041 0.8058 0.8007 0.7276 0.8010 0.7679 0.7900 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2960 0.2143 -0.2856 0.1948 -0.1671 -0.1470 -0.3013 0.1865 0.1871 -0.2759 0.1817 0.1915 -0.2874 0.1016 0.1959 0.1942 0.1993 0.2724 0.1990 0.2321 0.2100 3.7241 0.9474 3.7751 0.9541 3.6353 3.6484 3.7770 0.9601 0.9596 3.7234 0.9557 0.9520 3.7499 3.2985 0.9537 0.9559 0.9600 0.9149 0.9606 0.9439 0.9517 3.7241 0.9474 3.7751 0.9541 3.6353 3.6484 3.7770 0.9601 0.9596 3.7234 0.9557 0.9520 3.7499 3.2985 0.9537 0.9559 0.9600 0.9149 0.9606 0.9439 0.9517 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9289 0.8130 1.0024 0.9447 0.9471 0.9246 0.9505 1.6766 0.9273 0.9301 0.9326 0.9531 0.9536 0.8895 0.9457 0.9441 0.8487 1.0444 0.9397 0.8680 0.8954 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -312.281286255707 0.39490 -1.00707 -0.61217 1.98111 -0.62195 1.35917 0.16094 -0.30569 -0.14475 1.49767 3.80679