Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 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,.7488,.0744;-2.1792,.8539,1.1472;-1.74,-.9481,-.15;-2.6185,-1.3257,.3784;-.424,-1.3763,.3998;.6916,-1.2827,-.3691;2.0053,-.6879,.0656;2.2169,-.8788,1.1235;2.858,-1.0289,-.5267;1.7953,.8806,-.1449;1.8492,1.1289,-1.2103;2.6033,1.4198,.3551;.422,1.2529,.4666;-.7619,1.3141,-.3793;.528,-1.2128,-1.4492;-1.8413,-1.1224,-1.222;.1434,.3883,1.0841;-.6437,1.4722,-1.455;-2.8757,.9843,-.5262;.4132,2.016,1.2666;-.3442,-1.5058,1.4801; 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_36 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 380.2225284477 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 7.711e-05 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.028 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,.7488,.0744;-2.1792,.8539,1.1472;-1.74,-.9481,-.15;-2.6185,-1.3257,.3784;-.424,-1.3763,.3998;.6916,-1.2827,-.3691;2.0053,-.6879,.0656;2.2169,-.8788,1.1235;2.858,-1.0289,-.5267;1.7953,.8806,-.1449;1.8492,1.1289,-1.2103;2.6033,1.4198,.3551;.422,1.2529,.4666;-.7619,1.3141,-.3793;.528,-1.2128,-1.4492;-1.8413,-1.1224,-1.222;.1434,.3883,1.0841;-.6437,1.4722,-1.455;-2.8757,.9843,-.5262;.4132,2.016,1.2666;-.3442,-1.5058,1.4801; 1 1 PBE0 def2-TZVP EnGrad D3BJ RIJCOSX verytightscf 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,.7488,.0744;-2.1792,.8539,1.1472;-1.74,-.9481,-.15;-2.6185,-1.3257,.3784;-.424,-1.3763,.3998;.6916,-1.2827,-.3691;2.0053,-.6879,.0656;2.2169,-.8788,1.1235;2.858,-1.0289,-.5267;1.7953,.8806,-.1449;1.8492,1.1289,-1.2103;2.6033,1.4198,.3551;.422,1.2529,.4666;-.7619,1.3141,-.3793;.528,-1.2128,-1.4492;-1.8413,-1.1224,-1.222;.1434,.3883,1.0841;-.6437,1.4722,-1.455;-2.8757,.9843,-.5262;.4132,2.016,1.2666;-.3442,-1.5058,1.4801; -312.02286072 380.22252845 -692.24538917 -1161.41994041 469.17455124 -622.18128424 310.15842352 2.00601124 29.999987899865 29.999987899865 59.999975799730 -34.164453309890 -1.964333482211 -36.128786792101 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 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 -285.9330 -284.1287 -284.0233 -283.5926 -283.1705 -283.0711 -282.9069 -282.7257 -29.1502 -27.0717 -26.7394 -24.2626 -23.7488 -21.6223 -21.1933 -20.1937 -18.6568 -18.3494 -18.1192 -16.9545 -16.6001 -16.4705 -15.6409 -15.4884 -15.2438 -14.8669 -14.5884 -14.0758 -13.8038 -11.4045 -8.4270 -4.6993 -2.9124 -2.7031 -2.4515 -2.1678 -1.7627 -1.4666 -1.3014 -1.1593 -0.9143 -0.7507 -0.3961 -0.3119 0.0520 0.5196 0.6576 0.9089 1.3607 1.4011 1.7652 1.9084 2.0438 2.3451 2.4702 2.7900 2.9740 3.2899 3.5123 3.9494 4.1901 4.2742 4.9268 5.1360 5.3643 5.7287 6.0474 6.5774 6.9564 7.0967 7.3044 7.4351 7.4834 7.7591 7.8779 7.9012 8.0826 8.1407 8.3812 8.6148 8.8732 8.9018 9.2814 9.5235 9.6493 9.8860 9.9264 10.3697 10.6220 11.3840 12.2082 12.6726 13.3516 13.5771 14.0475 14.6374 14.8113 15.9079 16.3775 16.5602 17.2781 17.5135 18.6182 19.0808 19.7419 20.1022 20.2098 20.9037 21.1676 21.2435 21.8945 22.5010 22.7335 22.8784 23.0436 23.2438 23.9350 23.9737 24.7315 25.0090 25.6429 26.1221 26.6609 26.7674 27.5823 27.8102 28.4780 29.0908 29.3340 29.6813 30.5366 30.7628 31.1241 32.1449 32.5364 33.1629 33.2396 34.6479 35.6325 35.9554 36.7302 37.0646 37.4468 38.0865 38.3582 38.8025 38.8962 39.4859 39.8532 40.2335 40.7217 40.9904 41.5742 42.2716 42.3255 42.6625 43.1185 43.6632 43.8687 44.4561 44.9127 45.2694 46.0550 46.4262 46.9525 47.4095 47.8134 48.9543 49.2756 49.6603 50.2222 50.7988 51.9076 52.1563 52.3689 53.2602 53.8055 54.7415 55.3098 56.1449 56.6410 56.9865 57.8192 57.9430 58.1230 59.5664 59.9691 60.2652 60.5442 60.9304 61.2091 61.5659 62.1397 62.7659 63.4606 63.9712 64.3214 64.8797 65.1843 65.2934 65.6345 66.2973 66.5121 66.9059 67.3211 67.6396 67.8242 68.1124 68.3824 68.8972 69.4324 69.4783 69.7344 70.0034 70.5848 71.1655 71.8100 72.4563 73.1896 73.2160 73.4373 74.3290 74.8279 75.5559 75.8560 76.2241 76.7431 77.4339 77.7213 78.7229 78.8913 79.1698 80.0313 80.4305 80.6163 80.9909 81.4178 81.9203 82.0865 82.6172 82.8487 83.3928 83.6313 84.1055 84.3344 84.8376 85.2092 85.5528 86.0462 86.3705 86.6308 87.5094 87.7402 88.0976 88.2172 88.7212 89.0692 89.5333 89.8389 90.1923 90.7992 91.3316 91.7923 92.4864 92.6278 93.0620 94.1237 94.3624 95.1160 96.3636 96.6114 97.1629 97.9457 98.4124 99.2365 99.4972 100.5095 101.1011 101.3179 101.8038 102.6896 103.1597 103.4315 104.0153 104.2747 105.4277 106.5437 106.7959 107.2995 107.6148 108.7907 109.2563 110.5232 111.9245 111.9799 113.4037 114.9411 115.7767 116.1452 117.2799 118.3522 118.4954 119.8111 120.5275 121.0616 121.9436 123.3274 123.9373 125.6578 125.8762 127.0287 127.3058 128.1883 129.5059 130.6018 131.6686 132.1407 133.9239 604.1584 606.9507 607.6164 608.6551 610.1200 610.3009 612.3143 617.8598 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 -0.237471 0.195410 -0.236385 0.196955 -0.177589 -0.089839 -0.222523 0.162625 0.167809 -0.286930 0.163100 0.172704 -0.121488 0.058031 0.140488 0.187767 0.132453 0.193377 0.195945 0.224910 0.180652 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 -0.171719 0.170673 -0.139406 0.167697 -0.196138 -0.106601 -0.220276 0.154668 0.153801 -0.207290 0.149195 0.157417 -0.216902 0.086661 0.156849 0.158673 0.209850 0.171657 0.165058 0.200214 0.155920 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 6.2375 0.8046 6.2364 0.8030 6.1776 6.0898 6.2225 0.8374 0.8322 6.2869 0.8369 0.8273 6.1215 5.9420 0.8595 0.8122 0.8675 0.8066 0.8041 0.7751 0.8193 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 -0.2375 0.1954 -0.2364 0.1970 -0.1776 -0.0898 -0.2225 0.1626 0.1678 -0.2869 0.1631 0.1727 -0.1215 0.0580 0.1405 0.1878 0.1325 0.1934 0.1959 0.2249 0.1807 3.9046 0.9601 3.9229 0.9553 3.8776 3.9443 3.9030 0.9691 0.9731 3.9743 0.9661 0.9684 3.7700 3.7539 0.9671 0.9594 1.0424 0.9542 0.9630 0.9451 0.9584 3.9046 0.9601 3.9229 0.9553 3.8776 3.9443 3.9030 0.9691 0.9731 3.9743 0.9661 0.9684 3.7700 3.7539 0.9671 0.9594 1.0424 0.9542 0.9630 0.9451 0.9584 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9326 0.7337 1.2316 0.9379 0.9239 1.0369 0.1698 0.9457 1.7626 0.9367 0.9949 0.9626 0.9485 0.9545 0.9465 0.9619 0.9456 0.9490 1.1330 0.8429 0.8566 0.9270 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 -0.019081339 -312.041942058838 0.10252 -0.87335 -0.77084 1.11381 -0.18452 0.92929 0.41744 -0.48006 -0.06263 1.20900 3.07305