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:-1.993,.5457,.1152;-2.1685,.7324,1.1786;-1.9091,-.9832,-.1744;-2.6703,-1.5582,.3576;-.4893,-1.2111,.305;.6238,-1.1712,-.4843;1.9154,-.6696,.0706;2.0359,-.95,1.1224;2.7807,-1.0407,-.4866;1.8638,.8899,-.0596;1.9498,1.1665,-1.1173;2.7154,1.3406,.4575;.5357,1.4747,.5033;-.5966,.9603,-.2903;.5334,-1.3088,-1.5617;-2.0001,-1.1817,-1.2469;.4069,1.2904,1.5741;-.4616,1.0532,-1.3714;-2.7605,1.0596,-.4747;.5784,2.5696,.3582;-.3462,-1.1744,1.3866; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_95 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 383.1746423896 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 2.061e-04 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.044 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:-1.993,.5457,.1152;-2.1685,.7324,1.1786;-1.9091,-.9832,-.1744;-2.6703,-1.5582,.3576;-.4893,-1.2111,.305;.6238,-1.1712,-.4843;1.9154,-.6696,.0706;2.0359,-.95,1.1224;2.7807,-1.0407,-.4866;1.8638,.8899,-.0596;1.9498,1.1665,-1.1173;2.7154,1.3406,.4575;.5357,1.4747,.5033;-.5966,.9603,-.2903;.5334,-1.3088,-1.5617;-2.0001,-1.1817,-1.2469;.4069,1.2904,1.5741;-.4616,1.0532,-1.3714;-2.7605,1.0596,-.4747;.5784,2.5696,.3582;-.3462,-1.1744,1.3866; 1 1 PBE0 cc-pVTZ EnGrad D3BJ 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:-1.993,.5457,.1152;-2.1685,.7324,1.1786;-1.9091,-.9832,-.1744;-2.6703,-1.5582,.3576;-.4893,-1.2111,.305;.6238,-1.1712,-.4843;1.9154,-.6696,.0706;2.0359,-.95,1.1224;2.7807,-1.0407,-.4866;1.8638,.8899,-.0596;1.9498,1.1665,-1.1173;2.7154,1.3406,.4575;.5357,1.4747,.5033;-.5966,.9603,-.2903;.5334,-1.3088,-1.5617;-2.0001,-1.1817,-1.2469;.4069,1.2904,1.5741;-.4616,1.0532,-1.3714;-2.7605,1.0596,-.4747;.5784,2.5696,.3582;-.3462,-1.1744,1.3866; -312.07079979 383.17464239 -695.24544218 -1167.26662584 472.02118366 -621.71227110 309.64147130 2.00784562 30.000035388691 30.000035388691 60.000070777383 -34.160096358130 -1.968359447421 -36.128455805550 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 -285.9166 -284.1678 -283.9753 -283.5503 -283.5482 -283.3384 -283.1884 -282.9680 -29.2234 -27.1669 -26.8435 -24.2430 -23.7361 -21.2004 -21.1542 -20.6560 -18.4407 -18.3633 -17.9898 -17.0210 -16.5670 -16.4000 -16.1186 -15.3054 -15.1508 -14.6585 -14.5054 -14.1940 -13.9379 -12.3718 -7.3304 -5.0530 -2.9804 -2.6671 -2.4334 -1.8402 -1.3000 -1.1992 -1.1621 -1.0794 -0.8597 -0.5595 -0.5317 0.0891 0.2762 0.3853 0.4387 1.2331 1.5570 1.8170 1.9399 2.3103 2.8130 3.0557 3.2102 3.3769 3.4857 3.9257 4.1903 4.7427 5.1995 5.3138 5.5180 6.3031 6.6003 6.8605 7.3014 7.4564 7.7902 8.0642 8.1158 8.1274 8.2815 8.3667 8.4651 8.7688 8.8823 8.9908 9.0665 9.1608 9.4370 9.4858 9.8215 9.9008 10.1458 10.5959 11.1545 11.2717 11.5965 12.9295 13.1893 14.0604 14.4555 15.0711 15.8459 16.0729 16.1722 16.5116 16.7222 17.4619 17.8406 18.4296 18.8060 19.5763 19.8617 20.0887 20.5469 20.9468 21.2351 21.5430 21.8632 21.8768 22.5470 22.8355 23.2909 23.4338 23.7670 24.3340 24.5153 24.7493 24.9889 25.3071 25.5037 25.7102 25.9380 26.0046 26.1434 26.5240 26.6215 27.1392 27.4918 27.6279 27.8917 28.1397 28.4205 28.8826 29.0103 29.6479 29.7970 30.1573 30.3216 30.6346 30.8373 31.3977 31.7804 31.9597 32.4049 32.5062 33.2398 33.3197 33.8245 33.9303 34.4112 34.5463 35.1995 35.3015 35.4910 35.8510 36.0167 36.2721 36.8704 37.0946 37.6194 38.0343 38.5236 39.1777 39.5335 40.3742 41.2855 41.5927 41.9976 42.4677 42.8922 44.3142 46.3947 46.8986 49.6255 51.1885 54.2792 55.0288 57.8317 58.1965 58.4953 58.9159 59.6881 60.1234 60.3490 60.7336 61.1831 61.6499 61.9949 62.7486 62.8768 63.4253 63.6282 63.9258 64.4790 64.9771 65.1421 65.2579 65.8413 65.9860 66.7940 66.8906 66.9127 67.7317 67.8282 67.9712 68.5161 69.0442 69.6680 69.9106 70.4572 70.6323 70.8398 71.1402 71.5752 72.0611 72.2663 72.8558 73.0145 73.3343 73.8281 74.0569 74.1448 74.8392 75.1551 75.3883 75.8982 76.3622 76.7224 76.9568 77.3075 77.5620 78.1445 78.6301 78.8704 79.0066 79.2132 79.5569 80.0270 80.0867 80.3355 80.8084 81.0330 81.2193 81.4168 81.7694 82.0243 82.1141 82.4351 82.6780 83.1824 83.5584 83.7783 84.1219 84.4887 84.9699 85.3174 85.9666 86.2099 86.2982 86.4812 87.0281 87.2928 87.6706 87.9706 88.5355 88.8067 89.0220 89.6398 90.2897 90.4282 91.1540 91.4386 91.8799 92.6123 92.8531 93.1581 93.3484 94.3469 94.4150 94.8200 95.1088 95.4075 95.5421 95.7441 96.3527 96.6236 97.0846 97.2889 97.5544 97.7561 97.8042 98.0454 98.7235 98.8837 99.3667 100.1614 100.2603 100.5945 100.9197 101.4920 101.6584 101.7367 101.9236 102.2394 102.3723 102.7145 103.6988 103.8768 104.1092 104.4459 104.4934 104.6431 104.8301 105.2461 105.8418 106.1956 106.7306 106.8881 107.1047 107.5702 108.0064 108.6626 108.9049 109.2928 109.6301 109.8778 109.9950 110.0983 110.4616 111.1197 111.4067 111.9891 112.0905 112.6016 112.9462 112.9781 113.1917 113.7926 114.2531 115.0586 115.3076 115.5663 115.8743 116.7894 117.4065 117.9224 118.1895 118.6273 118.9998 119.9240 120.2921 120.6502 121.3366 122.1716 122.7013 123.1895 123.8972 124.6980 125.1117 125.8253 126.3804 126.8771 127.3985 128.2001 128.5126 128.7088 128.9888 129.8685 130.5691 130.7082 130.9377 131.4780 132.0948 132.3831 132.8296 133.5401 134.1710 134.9475 135.8177 136.4201 137.1109 137.6463 138.3978 139.5491 139.9022 140.8567 140.9505 141.4330 142.0438 142.5941 143.6014 143.6850 144.2610 144.3620 144.5067 144.8735 145.3550 146.5225 146.8436 148.6972 149.9887 151.2702 152.1320 152.8627 156.7038 157.2388 159.0071 159.5119 160.1297 160.5460 161.8538 296.8056 302.7628 327.1837 331.1996 345.2252 349.9561 354.5499 363.1097 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 -0.160330 0.147852 -0.165362 0.154035 -0.073856 -0.097441 -0.178604 0.140635 0.155258 -0.199325 0.138139 0.153590 -0.166218 -0.020784 0.188976 0.143104 0.146290 0.191651 0.157151 0.177740 0.167498 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 0.088430 0.002692 0.092316 0.000046 0.119924 0.119018 0.075698 0.001325 0.007389 0.100542 -0.004855 0.000687 0.065914 0.283709 -0.005477 0.001399 0.002781 0.007212 0.006676 0.034480 0.000096 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 6.1603 0.8521 6.1654 0.8460 6.0739 6.0974 6.1786 0.8594 0.8447 6.1993 0.8619 0.8464 6.1662 6.0208 0.8110 0.8569 0.8537 0.8083 0.8428 0.8223 0.8325 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 -0.1603 0.1479 -0.1654 0.1540 -0.0739 -0.0974 -0.1786 0.1406 0.1553 -0.1993 0.1381 0.1536 -0.1662 -0.0208 0.1890 0.1431 0.1463 0.1917 0.1572 0.1777 0.1675 3.8478 0.9933 3.8717 0.9876 3.8118 3.8152 3.8954 0.9936 0.9879 3.8718 0.9897 0.9853 3.8789 3.6740 0.9796 0.9956 0.9924 0.9798 0.9863 0.9789 0.9923 3.8478 0.9933 3.8717 0.9876 3.8118 3.8152 3.8954 0.9936 0.9879 3.8718 0.9897 0.9853 3.8789 3.6740 0.9796 0.9956 0.9924 0.9798 0.9863 0.9789 0.9923 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9627 0.9108 0.9563 0.9477 0.9622 0.9498 0.9654 1.4805 0.3304 0.9470 1.0036 0.2429 0.9375 0.9622 0.9561 0.9075 0.9629 0.9577 0.9226 1.0336 0.9533 0.9005 0.9323 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.018860871 -312.089660664969 0.55602 -0.80640 -0.25038 1.87088 -1.41766 0.45322 0.16520 -0.29398 -0.12879 0.53356 1.35620