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:-1.9976,.7467,.0749;-2.1819,.8561,1.1469;-1.7419,-.9461,-.1495;-2.6183,-1.329,.3782;-.4247,-1.3744,.4008;.6925,-1.2831,-.3687;2.0056,-.6879,.066;2.2175,-.8786,1.1238;2.8581,-1.0282,-.5268;1.7958,.8826,-.145;1.8509,1.1294,-1.2105;2.6047,1.4202,.3552;.4224,1.2551,.4626;-.7602,1.315,-.3788;.5285,-1.2131,-1.4486;-1.8422,-1.1226,-1.2213;.1337,.3546,1.0673;-.6408,1.4592,-1.4564;-2.875,.9844,-.5262;.4082,1.9854,1.2888;-.3448,-1.5087,1.4807; 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_35 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 380.2580552518 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 2.006e-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 0.017 sec Total time needed 0.040 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:-1.9976,.7467,.0749;-2.1819,.8561,1.1469;-1.7419,-.9461,-.1495;-2.6183,-1.329,.3782;-.4247,-1.3744,.4008;.6925,-1.2831,-.3687;2.0056,-.6879,.066;2.2175,-.8786,1.1238;2.8581,-1.0282,-.5268;1.7958,.8826,-.145;1.8509,1.1294,-1.2105;2.6047,1.4202,.3552;.4224,1.2551,.4626;-.7602,1.315,-.3788;.5285,-1.2131,-1.4486;-1.8422,-1.1226,-1.2213;.1337,.3546,1.0673;-.6408,1.4592,-1.4564;-2.875,.9844,-.5262;.4082,1.9854,1.2888;-.3448,-1.5087,1.4807; 1 1 PBE0 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:-1.9976,.7467,.0749;-2.1819,.8561,1.1469;-1.7419,-.9461,-.1495;-2.6183,-1.329,.3782;-.4247,-1.3744,.4008;.6925,-1.2831,-.3687;2.0056,-.6879,.066;2.2175,-.8786,1.1238;2.8581,-1.0282,-.5268;1.7958,.8826,-.145;1.8509,1.1294,-1.2105;2.6047,1.4202,.3552;.4224,1.2551,.4626;-.7602,1.315,-.3788;.5285,-1.2131,-1.4486;-1.8422,-1.1226,-1.2213;.1337,.3546,1.0673;-.6408,1.4592,-1.4564;-2.875,.9844,-.5262;.4082,1.9854,1.2888;-.3448,-1.5087,1.4807; -312.01741525 380.25805525 -692.27547050 -1161.44825793 469.17278743 -621.63222649 309.61481124 2.00775998 29.999980945660 29.999980945660 59.999961891319 -34.140839629599 -1.964316880157 -36.105156509756 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 -285.9676 -284.1703 -284.0830 -283.7136 -283.3082 -283.1716 -283.0236 -282.8410 -29.1527 -27.0912 -26.7426 -24.2630 -23.7609 -21.5907 -21.2065 -20.2205 -18.6329 -18.3255 -18.1262 -16.9596 -16.5876 -16.4619 -15.6380 -15.4571 -15.2270 -14.8709 -14.5875 -14.0716 -13.7938 -11.4208 -8.3904 -4.7099 -2.9272 -2.6968 -2.4213 -2.1265 -1.7276 -1.4428 -1.2674 -1.0886 -0.8475 -0.7008 -0.2771 -0.1074 0.1274 0.5790 0.7948 1.2113 1.7130 1.9740 2.2647 2.4967 2.8456 3.1422 3.3334 3.5209 3.6257 3.8259 4.2993 4.8758 5.0156 5.1067 5.4516 5.5969 6.2081 6.4722 6.7850 7.1723 7.5522 7.8534 8.1079 8.1998 8.2519 8.4678 8.6577 8.7467 8.8856 8.9170 9.0341 9.3546 9.6400 9.6641 9.8374 10.0806 10.2390 10.6070 11.1594 11.3093 11.9820 12.5947 13.2750 13.8272 14.2163 14.5299 14.9539 15.3120 15.5427 16.5438 16.7780 16.8925 17.6982 18.9378 19.0799 19.1611 19.5790 20.0377 20.5276 20.7004 21.1398 21.5066 21.5677 22.0294 22.2543 22.5877 23.3601 23.6299 23.7337 23.9180 24.1026 24.3359 24.6185 24.8705 25.3063 25.5937 25.7419 25.9676 26.2803 26.5787 26.7663 27.0567 27.4684 27.6443 27.9034 28.4981 28.9959 29.0374 29.6058 29.6852 29.8079 30.1061 30.4389 30.8059 30.9839 31.2634 31.4797 31.7779 32.0492 32.4943 32.9007 33.1684 33.7766 33.9531 34.2706 34.3721 34.8270 35.2088 35.4177 35.4959 36.1535 36.7045 37.0871 37.6240 37.7759 38.0396 38.8858 39.2187 39.8081 39.9247 40.5529 41.0743 41.5421 42.9480 43.3470 45.0827 45.6264 46.8660 49.0268 53.3507 53.4628 55.3213 56.1886 57.0732 57.6737 57.8732 58.8592 59.0101 59.9196 60.3925 60.7253 61.1998 61.6848 62.0262 62.3448 62.6273 63.4984 63.9203 64.8594 65.2429 65.3803 65.9406 66.3071 66.5133 66.7714 67.3691 67.5851 67.7090 67.7912 68.3216 68.6235 68.8832 69.3723 69.8952 70.1945 70.4826 70.7495 71.1960 71.4087 71.8492 71.9170 72.2670 73.0992 73.2725 73.5483 73.9689 74.2847 74.5714 74.7112 75.3970 75.8267 76.0142 76.5481 76.8118 77.0703 77.3862 77.6178 77.7831 78.3652 78.4783 78.9591 79.1055 79.5925 79.6942 79.8200 80.0254 80.7124 81.0181 81.4912 81.6309 81.7296 82.1303 82.2447 82.6915 82.8831 83.3158 83.5193 83.9057 84.2916 84.8149 84.9301 85.1733 85.3195 85.8566 86.5025 86.5941 87.0334 87.5225 88.3270 88.4248 88.8828 89.3142 90.0759 90.1416 90.5221 90.7148 91.0275 91.1166 91.5765 92.1426 92.3962 92.6161 93.4160 93.6645 93.7464 94.2530 94.6562 95.3344 95.6070 95.9739 96.3433 96.6181 97.1502 97.3020 97.6493 97.8437 98.1337 98.6399 98.8577 99.1353 99.2538 99.8817 100.6053 100.7272 101.1285 101.6069 101.9243 102.1592 102.3937 102.5619 102.7978 103.2162 103.7373 104.2019 104.5226 104.7556 105.0798 105.1647 105.3602 105.7551 105.9900 106.4129 106.8073 107.3518 107.7180 107.8738 108.1548 108.9940 109.1158 109.6201 110.0174 110.1128 110.3375 110.6746 111.2484 111.4037 111.7815 112.4275 112.7787 112.9371 113.2357 113.6854 114.2773 114.3589 115.1422 115.2122 116.0253 116.4821 116.6470 117.2699 117.6217 117.8651 118.2552 118.9451 119.2202 120.0057 120.9302 121.6614 121.7640 122.1890 122.8602 123.2607 123.7305 125.3332 125.7219 125.9370 126.7189 127.1851 127.8103 127.9424 128.3474 129.0937 129.4974 129.7410 130.2912 130.8742 131.5126 132.0684 132.8906 132.9824 133.6554 134.2658 134.7576 135.9403 136.0268 137.2735 137.4727 137.8641 138.1802 139.5148 139.8389 140.5293 141.3809 141.5556 142.0706 142.2934 142.9567 143.4845 144.5151 144.7164 145.5327 146.6377 147.0526 147.4041 149.0794 150.2206 151.3549 151.8849 154.0013 156.2485 157.0280 158.6180 159.3817 160.6729 161.4069 162.7736 292.7134 300.6571 324.7329 331.7223 340.9522 344.4800 360.8939 366.3415 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 -0.199280 0.169290 -0.192616 0.172592 -0.139588 -0.082891 -0.177566 0.134927 0.148921 -0.201388 0.139608 0.152773 -0.196520 0.107618 0.142996 0.164565 0.138092 0.188203 0.176853 0.195371 0.158040 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 0.124569 0.011143 0.154745 0.009483 0.023614 0.089773 0.080436 -0.003478 -0.002666 0.107938 -0.010596 -0.000479 0.079879 0.287676 -0.013697 -0.000748 0.019008 0.012356 0.007905 0.039098 -0.015959 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 6.1993 0.8307 6.1926 0.8274 6.1396 6.0829 6.1776 0.8651 0.8511 6.2014 0.8604 0.8472 6.1965 5.8924 0.8570 0.8354 0.8619 0.8118 0.8231 0.8046 0.8420 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 -0.1993 0.1693 -0.1926 0.1726 -0.1396 -0.0829 -0.1776 0.1349 0.1489 -0.2014 0.1396 0.1528 -0.1965 0.1076 0.1430 0.1646 0.1381 0.1882 0.1769 0.1954 0.1580 3.8657 0.9838 3.8985 0.9790 3.8210 3.8228 3.8845 0.9948 0.9869 3.8782 0.9933 0.9876 3.8529 3.5992 0.9932 0.9843 1.0392 0.9806 0.9818 0.9807 0.9960 3.8657 0.9838 3.8985 0.9790 3.8210 3.8228 3.8845 0.9948 0.9869 3.8782 0.9933 0.9876 3.8529 3.5992 0.9932 0.9843 1.0392 0.9806 0.9818 0.9807 0.9960 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9429 0.7092 1.1838 0.9510 0.9418 1.0552 0.1352 0.9554 1.6590 0.9366 0.9945 0.9568 0.9617 0.9642 0.9034 0.9694 0.9555 0.9481 1.1045 0.8317 0.8839 0.9385 0 1 0 2 0 13 0 18 2 3 2 4 2 13 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 -312.017415248876 0.09228 -0.82959 -0.73731 1.03917 -0.15337 0.88580 0.42294 -0.47799 -0.05505 1.15382 2.93277