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:-1.9927,.5182,.0696;-2.1967,.7884,1.1091;-2.0001,-1.023,-.1191;-2.6801,-1.5777,.528;-.5429,-1.0851,.2913;.5715,-1.0583,-.5292;1.9011,-.6281,.015;2.0239,-1.0015,1.0374;2.7185,-1.0224,-.5941;1.9368,.939,.0232;2.1445,1.3011,-.9899;2.7492,1.2882,.6656;.568,1.4686,.4913;-.4911,.7076,-.2628;.4669,-1.2729,-1.5918;-2.1583,-1.3159,-1.1606;.4325,1.3702,1.5738;-.3656,.8028,-1.3448;-2.6481,1.089,-.5933;.47,2.5349,.2455;-.3632,-1.0281,1.3655; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_124 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 387.5403573873 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 1.784e-04 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.049 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:-1.9927,.5182,.0696;-2.1967,.7884,1.1091;-2.0001,-1.023,-.1191;-2.6801,-1.5777,.528;-.5429,-1.0851,.2913;.5715,-1.0583,-.5292;1.9011,-.6281,.015;2.0239,-1.0015,1.0374;2.7185,-1.0224,-.5941;1.9368,.939,.0232;2.1445,1.3011,-.9899;2.7492,1.2882,.6656;.568,1.4686,.4913;-.4911,.7076,-.2628;.4669,-1.2729,-1.5918;-2.1583,-1.3159,-1.1606;.4325,1.3702,1.5738;-.3656,.8028,-1.3448;-2.6481,1.089,-.5933;.47,2.5349,.2455;-.3632,-1.0281,1.3655; 1 1 b3lyp 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:-1.9927,.5182,.0696;-2.1967,.7884,1.1091;-2.0001,-1.023,-.1191;-2.6801,-1.5777,.528;-.5429,-1.0851,.2913;.5715,-1.0583,-.5292;1.9011,-.6281,.015;2.0239,-1.0015,1.0374;2.7185,-1.0224,-.5941;1.9368,.939,.0232;2.1445,1.3011,-.9899;2.7492,1.2882,.6656;.568,1.4686,.4913;-.4911,.7076,-.2628;.4669,-1.2729,-1.5918;-2.1583,-1.3159,-1.1606;.4325,1.3702,1.5738;-.3656,.8028,-1.3448;-2.6481,1.089,-.5933;.47,2.5349,.2455;-.3632,-1.0281,1.3655; -312.25285545 387.54035739 -699.79321284 -1175.86608152 476.07286868 -622.27270066 310.01984521 2.00720280 30.000001790550 30.000001790550 60.000003581099 -36.334838886464 -2.310805619811 -38.645644506275 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 -283.6544 -283.4420 -283.3267 -282.0182 -281.8852 -281.7194 -281.6840 -281.5204 -29.2400 -26.6721 -25.7659 -23.8695 -22.9825 -20.9061 -20.6990 -20.2690 -18.1177 -18.0321 -17.6502 -16.5443 -16.3680 -15.9804 -15.7012 -15.1136 -14.7204 -14.1871 -14.1411 -13.8361 -13.5685 -12.9428 -6.0166 -5.0827 -3.2685 -3.0245 -2.6897 -2.1335 -1.6724 -1.4386 -1.3861 -1.3601 -1.0927 -0.9631 -0.6167 -0.2364 0.0370 0.1475 0.2514 0.9478 1.0310 1.4813 1.6797 2.0197 2.5015 2.6158 2.9291 3.0513 3.1907 3.6042 3.8749 4.4566 4.6436 4.9219 5.1274 6.1311 6.1925 6.5966 7.1876 7.4156 7.4479 7.6220 7.7071 7.7370 7.8382 8.1205 8.2351 8.2836 8.4949 8.6932 8.7747 8.8323 9.1330 9.2999 9.3928 9.5224 9.7134 10.1502 10.5184 10.9740 11.9447 12.5141 13.5996 13.8858 14.5559 15.1770 15.5591 15.8721 16.0688 16.9366 17.3934 17.4876 18.0146 18.6612 19.1838 19.4922 19.9816 20.1289 20.4776 20.7808 20.9779 21.4264 21.9556 22.1377 22.3988 22.6397 23.0813 23.5082 23.7091 23.8394 24.1806 24.3093 24.7875 25.3226 25.4219 25.6077 25.6531 26.1373 26.3352 26.5234 26.6690 27.0042 27.3097 27.3994 27.9861 28.2946 28.6370 28.6663 28.9673 29.3486 29.5260 29.7557 30.1177 30.2553 30.7150 31.0716 31.5002 31.7977 31.9751 32.2675 32.9835 33.2052 33.2820 33.6482 33.9956 34.0215 34.3845 35.0030 35.3509 35.5166 35.9668 36.3426 36.7051 37.0867 37.5456 38.0107 38.3426 38.6551 39.0236 39.5154 41.0887 41.4428 41.5651 42.2269 42.9070 43.9759 45.8371 46.4162 49.6062 50.8068 53.0767 54.4149 56.7770 57.1846 58.1865 58.5401 58.9089 58.9693 59.9831 60.3521 61.2428 61.6500 62.2894 62.7457 62.8979 63.1727 63.6480 63.9636 64.3762 64.4629 64.6683 65.2173 65.4894 65.7497 66.0934 66.4044 66.7051 67.1372 67.6616 68.0311 68.5290 68.8434 69.0070 69.2277 70.0705 70.2501 70.4198 70.9858 71.2959 71.9218 72.4078 72.7268 73.0061 73.5617 73.7364 74.2574 74.8169 74.9631 75.1700 75.6380 76.1640 76.5431 76.6518 76.8490 77.1625 77.3452 77.9259 78.3683 78.7359 78.8878 79.0275 79.5889 79.8313 80.1173 80.3211 80.5545 80.7370 80.8689 81.1917 81.8177 81.8614 82.0707 82.4766 83.1093 83.3030 83.6037 84.0668 84.4483 84.7964 85.0006 85.1625 85.7523 86.1140 86.6548 86.8377 87.1440 87.8128 88.0235 88.2764 88.4651 88.8574 89.3149 89.9458 90.2048 90.3179 91.2743 91.7210 92.4756 92.7563 93.0649 93.3190 93.6370 94.5844 94.7307 94.9966 95.1275 95.4470 95.8208 96.0580 96.3563 96.7705 96.9940 97.0859 97.4929 97.7169 98.0405 98.3475 98.9391 99.3176 99.5270 100.1351 100.2703 100.4740 100.7401 101.0355 101.4275 101.7867 101.9271 102.5149 102.7157 103.2050 103.5600 103.8829 104.4059 104.7022 104.8344 105.1471 105.4522 105.7463 106.2647 106.3613 106.6264 106.8420 107.5524 108.0625 108.3672 108.8221 108.9481 109.0284 109.4023 109.5904 109.7596 110.4996 110.5579 110.8469 111.3742 111.4775 111.9789 112.7003 112.9193 113.4865 113.8849 114.2411 114.4064 114.6849 115.1476 115.8385 116.3315 116.7614 117.2339 117.5261 117.7765 118.8871 119.2814 119.7834 119.8569 120.7361 121.5863 122.1439 122.7249 123.5603 123.8455 125.0792 125.5916 125.8489 126.1029 126.4782 127.5521 127.7859 128.1796 128.6564 128.9153 129.9191 129.9954 130.1386 130.8369 131.1296 131.8399 132.1783 132.8844 133.3955 133.7379 135.0989 135.4360 135.9047 136.4801 137.9222 138.1867 138.5643 139.1904 139.7600 140.3415 140.4048 140.8821 141.0778 141.7930 143.1327 143.3125 144.0957 144.6390 144.9841 145.8737 146.0395 146.9669 147.5063 150.2786 150.6442 152.2102 152.3336 155.4207 156.1322 157.6001 158.2971 159.4434 159.7738 161.3415 299.1034 304.1817 321.6222 326.2547 341.4823 349.6073 352.5025 357.2782 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 -0.160504 0.142855 -0.183815 0.155755 -0.004560 -0.013618 -0.190954 0.137643 0.153497 -0.192551 0.135649 0.150333 -0.175971 -0.057702 0.188964 0.140448 0.129656 0.162535 0.153221 0.160057 0.169059 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 0.113728 -0.001492 0.113173 -0.002366 0.126697 0.180280 0.090774 0.001419 0.005015 0.100833 -0.007638 -0.001549 0.071653 0.184998 0.003577 -0.002144 -0.005330 0.003753 -0.003838 0.014550 0.013907 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 6.1605 0.8571 6.1838 0.8442 6.0046 6.0136 6.1910 0.8624 0.8465 6.1926 0.8644 0.8497 6.1760 6.0577 0.8110 0.8596 0.8703 0.8375 0.8468 0.8399 0.8309 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 -0.1605 0.1429 -0.1838 0.1558 -0.0046 -0.0136 -0.1910 0.1376 0.1535 -0.1926 0.1356 0.1503 -0.1760 -0.0577 0.1890 0.1404 0.1297 0.1625 0.1532 0.1601 0.1691 3.8237 0.9913 3.8460 0.9838 3.7417 3.7289 3.8726 0.9884 0.9835 3.8464 0.9864 0.9816 3.8440 3.7157 0.9760 0.9917 0.9919 0.9975 0.9815 0.9765 0.9927 3.8237 0.9913 3.8460 0.9838 3.7417 3.7289 3.8726 0.9884 0.9835 3.8464 0.9864 0.9816 3.8440 3.7157 0.9760 0.9917 0.9919 0.9975 0.9815 0.9765 0.9927 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9677 0.9132 0.8996 0.9557 0.9637 0.9399 0.9675 1.2798 0.4790 0.9480 0.9941 0.3538 0.9417 0.9618 0.9585 0.8967 0.9669 0.9598 0.9340 0.9631 0.9636 0.9314 0.9346 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 -312.252855448317 0.55616 -0.70229 -0.14613 1.83094 -1.92756 -0.09662 0.23448 -0.40082 -0.16635 0.24158 0.61405