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:-1.9978,.529,.1198;-2.1759,.7227,1.1811;-1.958,-.9981,-.1698;-2.6761,-1.5916,.3981;-.5193,-1.1361,.2813;.6095,-1.1209,-.5047;1.907,-.6508,.0644;2.0064,-.9525,1.1125;2.7613,-1.045,-.4926;1.8966,.9144,-.0346;2.0249,1.2083,-1.083;2.7435,1.3268,.5201;.5583,1.4813,.4896;-.5461,.8182,-.2626;.5302,-1.2992,-1.5767;-2.0743,-1.2086,-1.237;.4425,1.3615,1.5716;-.4211,.8819,-1.3465;-2.714,1.1,-.4795;.521,2.5609,.2728;-.369,-1.0851,1.3609; 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 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 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_108 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 385.5955152052 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 7.607e-05 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.099 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:-1.9978,.529,.1198;-2.1759,.7227,1.1811;-1.958,-.9981,-.1698;-2.6761,-1.5916,.3981;-.5193,-1.1361,.2813;.6095,-1.1209,-.5047;1.907,-.6508,.0644;2.0064,-.9525,1.1125;2.7613,-1.045,-.4926;1.8966,.9144,-.0346;2.0249,1.2083,-1.083;2.7435,1.3268,.5201;.5583,1.4813,.4896;-.5461,.8182,-.2626;.5302,-1.2992,-1.5767;-2.0743,-1.2086,-1.237;.4425,1.3615,1.5716;-.4211,.8819,-1.3465;-2.714,1.1,-.4795;.521,2.5609,.2728;-.369,-1.0851,1.3609; 1 1 DSD-PBEP86 def2-TZVP D3BJ RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH maxcore 4000 %pal nprocs 128 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:-1.9978,.529,.1198;-2.1759,.7227,1.1811;-1.958,-.9981,-.1698;-2.6761,-1.5916,.3981;-.5193,-1.1361,.2813;.6095,-1.1209,-.5047;1.907,-.6508,.0644;2.0064,-.9525,1.1125;2.7613,-1.045,-.4926;1.8966,.9144,-.0346;2.0249,1.2083,-1.083;2.7435,1.3268,.5201;.5583,1.4813,.4896;-.5461,.8182,-.2626;.5302,-1.2992,-1.5767;-2.0743,-1.2086,-1.237;.4425,1.3615,1.5716;-.4211,.8819,-1.3465;-2.714,1.1,-.4795;.521,2.5609,.2728;-.369,-1.0851,1.3609; -311.15410310 385.59551521 -696.74961831 -1171.45698136 474.70736306 -621.18534924 310.03124614 2.00362175 30.000031073519 30.000031073519 60.000062147039 -13.675277917104 -0.926699489429 -14.601977406533 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 -302.0552 -301.0185 -300.8390 -299.8403 -299.6815 -299.6256 -299.4052 -299.3730 -33.9495 -31.4047 -30.6825 -28.0531 -27.2479 -24.4584 -24.3556 -23.9409 -21.0598 -21.0205 -20.4963 -19.4007 -19.0712 -18.7265 -18.4535 -17.5353 -17.2311 -16.7863 -16.5135 -16.3928 -15.9900 -14.2655 -4.0627 -2.7111 -1.4276 -1.1779 -0.8445 -0.2364 0.3527 0.3722 0.4939 0.5040 0.8349 1.0346 1.2562 1.6309 2.0031 2.1976 2.2795 2.7210 3.0960 3.2898 3.4272 3.6497 3.8834 4.0733 4.1612 4.4497 5.0228 5.4354 5.6666 6.0861 6.3073 6.7380 6.9679 7.8367 8.3054 8.4558 8.7882 9.0136 9.1759 9.4568 9.5918 9.9278 10.0346 10.1297 10.1864 10.2714 10.5880 10.6304 10.7967 10.9273 11.1787 11.3586 11.4635 11.8792 11.9492 12.1339 12.4196 13.1309 13.5299 14.1689 14.8471 15.7091 16.0148 16.4719 17.3108 18.2327 18.8012 18.8550 19.2822 20.0874 20.4769 21.3111 22.0517 22.3983 22.4830 22.8737 22.9485 23.6811 24.1936 24.4548 25.3762 25.5143 26.0323 26.2208 26.4573 26.7395 27.4915 28.2499 28.3350 29.1213 29.1764 29.8330 30.2157 30.4110 31.0719 31.1347 31.7783 32.1912 32.7422 32.9691 33.9515 34.1554 34.9826 35.4232 35.9301 36.3128 36.7256 37.6722 39.7283 40.2704 40.9323 41.9332 42.2784 42.6798 43.0138 43.3343 43.5909 43.7431 44.0715 44.4290 44.7498 45.2140 46.0863 46.4393 46.5670 46.8502 47.2834 48.4547 48.5454 48.8512 49.8451 50.6597 50.9220 51.3217 51.9296 52.2812 53.2628 53.8925 54.6536 54.8992 55.3850 56.3540 56.7226 57.3396 58.3395 58.9893 59.7536 60.2950 60.8846 62.0844 62.1803 62.9673 63.5265 63.9323 64.1281 65.0127 65.0901 65.6294 65.9077 67.2848 67.4481 67.5491 67.8097 68.1990 68.6913 69.1076 69.2433 69.5147 70.2951 70.8652 71.1411 71.3879 71.4896 71.6572 72.4049 72.5336 72.7675 73.1768 73.3524 73.7854 74.0772 74.6921 74.9803 75.2949 75.6139 76.5656 77.1409 77.4658 77.8960 78.6094 78.9365 79.7474 80.5142 81.0620 81.9363 82.2208 82.7278 83.3575 83.6848 84.1655 84.9062 84.9864 85.1111 85.6168 86.2077 86.4841 86.8948 87.3378 87.5555 88.0607 88.5490 88.8084 89.0700 89.4139 90.1137 90.4542 90.6153 91.2109 92.2321 92.8519 93.1020 93.3040 93.4735 93.9926 94.3666 95.1051 95.5424 95.6156 95.8178 96.6767 97.5364 97.8243 98.4203 98.6186 99.4046 99.9363 100.3378 101.1187 101.3913 102.0689 103.0729 103.4647 104.1648 104.4466 105.2718 105.9734 106.3592 107.0602 108.2653 108.6094 109.1172 109.5379 110.2595 110.6092 110.9322 111.3713 112.5370 113.3952 114.2505 114.7909 115.4726 116.3939 116.7588 117.5830 118.7458 119.6225 120.3983 120.8086 121.9902 122.7762 123.2241 124.7450 125.8879 126.8791 127.1313 127.5436 128.6087 129.0226 130.0680 132.2961 134.3402 134.6119 135.2694 136.7985 137.3293 139.4692 140.4313 141.2445 622.7878 623.8652 624.5640 625.4364 626.2552 627.7151 632.3273 633.9961 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 -0.199996 0.163812 -0.197785 0.177808 -0.080753 -0.063137 -0.223144 0.158226 0.175991 -0.235667 0.151433 0.173259 -0.205592 -0.024163 0.202153 0.159269 0.150847 0.182202 0.175319 0.181530 0.178388 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 -0.191214 0.152980 -0.185533 0.149448 -0.061137 -0.022482 -0.205612 0.154396 0.156866 -0.206300 0.146222 0.150535 -0.223630 0.049409 0.164679 0.151997 0.151639 0.171370 0.151428 0.173985 0.170953 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 6.2000 0.8362 6.1978 0.8222 6.0808 6.0631 6.2231 0.8418 0.8240 6.2357 0.8486 0.8267 6.2056 6.0242 0.7978 0.8407 0.8492 0.8178 0.8247 0.8185 0.8216 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 -0.2000 0.1638 -0.1978 0.1778 -0.0808 -0.0631 -0.2231 0.1582 0.1760 -0.2357 0.1514 0.1733 -0.2056 -0.0242 0.2022 0.1593 0.1508 0.1822 0.1753 0.1815 0.1784 3.8685 0.9739 3.8688 0.9721 3.8486 3.8058 3.9048 0.9688 0.9685 3.8720 0.9716 0.9668 3.9195 3.7073 0.9473 0.9741 0.9727 0.9556 0.9709 0.9654 0.9607 3.8685 0.9739 3.8688 0.9721 3.8486 3.8058 3.9048 0.9688 0.9685 3.8720 0.9716 0.9668 3.9195 3.7073 0.9473 0.9741 0.9727 0.9556 0.9709 0.9654 0.9607 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9713 0.9396 0.9390 0.9641 0.9710 0.9382 0.9704 1.4545 0.4178 0.9571 0.9888 0.3303 0.9465 0.9692 0.9665 0.9288 0.9790 0.9666 0.9568 1.0289 0.9566 0.9349 0.9353 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 -311.828301069 -0.011579558 -311.839880627003 0.56170 -0.75806 -0.19636 1.85360 -1.73630 0.11729 0.18900 -0.37438 -0.18538 0.29441 0.74834