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:-1.997,.518,.0986;-2.1877,.7478,1.1503;-1.9962,-1.0157,-.1466;-2.683,-1.5977,.4688;-.5429,-1.0868,.2788;.5862,-1.0714,-.5212;1.9019,-.6313,.0411;2.0025,-.9698,1.0779;2.7339,-1.0399,-.5384;1.9309,.9356,-.002;2.1135,1.2663,-1.0307;2.7569,1.3074,.61;.571,1.4735,.4825;-.503,.716,-.2505;.4985,-1.2731,-1.588;-2.1391,-1.2676,-1.2011;.4528,1.3841,1.5677;-.392,.803,-1.3348;-2.6631,1.1103,-.5343;.4749,2.5384,.2293;-.3792,-1.0401,1.3561; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.720000 ScalDFX 0.280000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName input_point_119 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 387.3878153831 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH off 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 7.550e-05 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.104 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:-1.997,.518,.0986;-2.1877,.7478,1.1503;-1.9962,-1.0157,-.1466;-2.683,-1.5977,.4688;-.5429,-1.0868,.2788;.5862,-1.0714,-.5212;1.9019,-.6313,.0411;2.0025,-.9698,1.0779;2.7339,-1.0399,-.5384;1.9309,.9356,-.002;2.1135,1.2663,-1.0307;2.7569,1.3074,.61;.571,1.4735,.4825;-.503,.716,-.2505;.4985,-1.2731,-1.588;-2.1391,-1.2676,-1.2011;.4528,1.3841,1.5677;-.392,.803,-1.3348;-2.6631,1.1103,-.5343;.4749,2.5384,.2293;-.3792,-1.0401,1.3561; 1 1 DSD-PBEP86 def2-TZVP RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH maxcore 4000 %pal nprocs 64 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:-1.997,.518,.0986;-2.1877,.7478,1.1503;-1.9962,-1.0157,-.1466;-2.683,-1.5977,.4688;-.5429,-1.0868,.2788;.5862,-1.0714,-.5212;1.9019,-.6313,.0411;2.0025,-.9698,1.0779;2.7339,-1.0399,-.5384;1.9309,.9356,-.002;2.1135,1.2663,-1.0307;2.7569,1.3074,.61;.571,1.4735,.4825;-.503,.716,-.2505;.4985,-1.2731,-1.588;-2.1391,-1.2676,-1.2011;.4528,1.3841,1.5677;-.392,.803,-1.3348;-2.6631,1.1103,-.5343;.4749,2.5384,.2293;-.3792,-1.0401,1.3561; -311.18615252 387.38781538 -698.57396790 -1174.98286351 476.40889561 -621.21771780 310.03156528 2.00372410 30.000003534002 30.000003534002 60.000007068004 -12.767184265761 -0.950125029077 -13.717309294838 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 -302.3667 -302.2288 -301.8637 -300.5596 -300.4398 -300.2656 -300.1964 -300.0601 -34.5620 -31.7174 -30.6703 -28.3950 -27.3312 -24.7398 -24.5970 -24.0937 -21.3146 -21.2291 -20.6350 -19.4970 -19.2634 -18.8523 -18.5357 -17.7301 -17.2896 -16.8261 -16.5921 -16.4624 -16.0331 -14.8404 -3.5082 -2.3805 -1.3536 -1.1604 -0.7842 -0.1387 0.3803 0.4463 0.5334 0.5898 0.9627 1.0378 1.3811 1.6737 2.0804 2.2550 2.3646 2.8232 3.0758 3.3295 3.4697 3.6704 3.9316 4.1538 4.2387 4.5009 5.0629 5.4859 5.7594 6.0954 6.3798 6.7082 7.0005 7.8991 8.3476 8.5185 8.8433 9.0528 9.3938 9.5149 9.6338 9.9979 10.1074 10.1727 10.3239 10.3856 10.5839 10.7933 10.9849 11.1309 11.3557 11.4423 11.5792 11.8516 11.9803 12.3464 12.4842 13.1856 13.7152 14.1680 14.9770 15.7286 16.2213 16.5548 17.3872 18.1622 18.8922 19.0340 19.3893 20.3046 21.1319 21.5516 22.3779 22.4519 22.7206 23.1364 23.4081 23.8105 24.1092 24.5554 25.5465 26.0311 26.1936 26.4074 26.5740 27.0547 27.5962 28.3803 28.4862 29.0230 29.1811 30.0165 30.3993 30.6371 31.1643 31.2135 31.9335 32.2482 33.0325 33.3794 34.0517 34.6865 34.8759 35.6262 35.7435 36.3896 37.1560 38.0594 40.0035 40.5111 41.0504 42.0963 42.9116 43.0214 43.3411 43.7857 43.8555 44.1006 44.5444 44.6220 45.2503 45.5156 46.1661 46.5938 47.0442 47.2160 47.7688 48.7480 48.9301 49.2672 50.2568 50.8607 51.1320 51.8034 52.3181 52.6105 53.4884 54.0815 54.5584 55.0003 55.7057 56.2904 57.4074 57.4464 58.4749 59.0348 59.9257 60.8283 61.3497 61.8704 62.4347 63.0160 63.4954 64.1003 64.4612 65.0282 65.5950 65.8273 66.4435 67.6480 68.0722 68.3638 68.7586 68.7762 69.1729 69.2258 69.6869 70.0340 70.7397 71.2347 71.4073 71.4700 71.7005 71.9975 72.4180 72.6998 72.9696 73.2784 73.7210 74.0716 74.3465 74.8398 75.1668 75.8064 76.1865 77.1941 77.5496 77.9127 78.3915 78.8305 79.6719 80.1902 81.0863 81.1572 82.3931 82.6538 82.9930 83.8379 83.9565 84.2906 85.1004 85.2851 85.7042 86.2534 86.7335 87.1478 87.3586 87.6136 88.3341 88.5042 88.9492 89.2154 89.3697 89.9899 90.7030 90.9018 91.2675 91.9074 92.5527 93.0446 93.1540 93.6805 94.2169 94.4263 94.7004 96.0662 96.1250 96.6631 96.7954 97.2030 98.1686 98.4169 98.9345 99.3669 100.2197 100.6684 101.2174 101.4493 102.4508 103.0537 103.7582 104.1666 104.6122 105.4086 105.8312 106.0845 106.9061 108.0227 108.5419 108.9941 109.8770 110.4538 110.6941 111.5512 111.7321 112.5760 113.6148 114.5213 114.9513 115.4983 116.3874 116.8726 117.0131 117.9873 119.1697 119.5974 120.6808 121.6097 122.3226 123.0223 123.7034 125.0763 125.7452 126.7046 127.6900 127.8902 128.6793 129.1154 130.6394 133.1411 134.7642 134.9226 135.4965 136.8641 137.7541 139.5633 140.7571 142.0508 623.8785 624.2471 625.4811 626.6061 627.5456 628.7485 633.9936 634.7409 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 -0.195358 0.164076 -0.194852 0.178525 -0.064313 -0.035160 -0.224483 0.160355 0.178334 -0.239270 0.153238 0.172113 -0.213811 -0.058009 0.211504 0.159618 0.146502 0.169914 0.173659 0.174290 0.183127 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 -0.180780 0.152376 -0.177210 0.149207 -0.059886 0.007557 -0.200093 0.155984 0.157427 -0.206913 0.146054 0.150359 -0.222246 -0.006984 0.168104 0.151642 0.149532 0.174445 0.147932 0.166717 0.176776 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 6.1954 0.8359 6.1949 0.8215 6.0643 6.0352 6.2245 0.8396 0.8217 6.2393 0.8468 0.8279 6.2138 6.0580 0.7885 0.8404 0.8535 0.8301 0.8263 0.8257 0.8169 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 -0.1954 0.1641 -0.1949 0.1785 -0.0643 -0.0352 -0.2245 0.1604 0.1783 -0.2393 0.1532 0.1721 -0.2138 -0.0580 0.2115 0.1596 0.1465 0.1699 0.1737 0.1743 0.1831 3.8717 0.9746 3.8787 0.9724 3.8481 3.7652 3.9039 0.9670 0.9679 3.8855 0.9712 0.9690 3.9220 3.7574 0.9409 0.9738 0.9731 0.9627 0.9710 0.9678 0.9584 3.8717 0.9746 3.8787 0.9724 3.8481 3.7652 3.9039 0.9670 0.9679 3.8855 0.9712 0.9690 3.9220 3.7574 0.9409 0.9738 0.9731 0.9627 0.9710 0.9678 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 0.9722 0.9434 0.9217 0.9661 0.9716 0.9477 0.9672 1.3565 0.4886 0.9533 0.9891 0.3735 0.9416 0.9667 0.9666 0.9315 0.9782 0.9690 0.9640 1.0100 0.9593 0.9477 0.9338 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 -311.871030045 -311.871030045031 0.55177 -0.68626 -0.13449 1.84321 -1.96970 -0.12650 0.21798 -0.41815 -0.20016 0.27232 0.69217