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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; 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_88 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 382.0419319739 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 6.998e-05 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.247 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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; 1 1 DSD-PBEP86/2013 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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; -311.16577990 382.04193197 -693.20771188 -1164.44954513 471.24183326 -621.16400977 309.99822987 2.00376631 30.000011286053 30.000011286053 60.000022572107 -12.758142181854 -0.945118821983 -13.703261003836 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 -303.7524 -300.8618 -300.8083 -300.7749 -300.6558 -300.4727 -300.2661 -299.8663 -33.7245 -31.4371 -31.2096 -28.1421 -27.5982 -24.6803 -24.5786 -23.6823 -21.3130 -21.1488 -20.5205 -19.5722 -19.1016 -18.9365 -18.6416 -17.5963 -17.5441 -17.0002 -16.7710 -16.4006 -16.0906 -13.4599 -5.3003 -2.3884 -1.4102 -1.1070 -0.8157 -0.1968 0.3129 0.4124 0.4497 0.6016 0.8126 1.0882 1.2684 1.6524 2.0554 2.2805 2.3508 2.8927 3.3527 3.3741 3.5896 3.7955 4.0775 4.1438 4.3090 4.6098 5.1660 5.5434 5.8550 6.2391 6.4639 6.9138 7.2427 7.6845 8.1201 8.4949 8.7684 8.8933 9.2755 9.5831 9.8188 9.9467 10.0438 10.1496 10.2532 10.4011 10.6256 10.7058 10.8064 10.9079 11.2249 11.3820 11.5380 11.7616 12.0418 12.4165 12.5637 13.2563 13.7063 14.2990 15.3064 15.7677 16.1078 16.3433 17.4357 18.3676 18.5905 19.1133 19.7227 19.9920 20.5170 20.8063 21.3509 22.0274 22.3611 22.5048 23.2695 23.6763 23.9439 24.4368 25.4629 25.5879 26.1281 26.5474 26.7040 26.9218 27.5402 28.1697 28.4458 28.8828 29.6008 29.6926 29.9552 30.9391 31.1065 31.4968 31.9395 32.3196 32.7432 33.1620 33.6149 34.1778 35.0299 35.6856 36.7464 36.9683 37.1124 37.6209 39.6262 40.0512 41.1134 41.4414 42.4597 42.6080 43.1811 43.3920 43.4590 43.8538 44.0798 44.4639 44.7229 45.2359 45.9061 46.4846 46.8508 47.1185 47.2348 48.0201 48.3904 48.9872 49.4455 50.2839 50.6620 51.0734 52.1384 52.4875 52.8755 53.8582 54.5930 55.1057 55.3623 56.0623 56.9917 57.6616 58.2827 58.9785 59.0380 59.7641 60.7340 61.2759 61.7473 62.4657 62.9004 63.5052 63.7517 64.4696 65.0788 65.4826 65.5738 66.1261 66.7970 67.2361 67.8734 68.0242 68.9085 69.2185 69.4191 69.7803 69.9569 70.5106 70.6555 71.2628 71.5926 71.8074 71.8352 72.1821 72.4315 72.7714 73.1293 73.9113 74.3309 74.6371 74.8066 75.4897 75.9963 76.0876 76.4282 77.8175 78.1672 78.6806 79.2772 79.6472 80.4222 80.7704 81.3324 82.2698 82.3289 83.2184 83.5863 84.0032 84.1506 84.2848 84.8671 85.7299 85.7553 86.3523 86.5471 86.6550 87.8354 88.1130 88.5145 88.8971 89.3080 89.5697 90.0630 90.3484 90.7463 90.9474 91.3213 91.9798 92.2927 93.0506 93.3665 93.6956 94.4383 94.6568 95.2396 95.4899 95.6569 96.1179 96.6326 96.8917 97.5365 97.8410 98.4224 98.8602 99.9816 100.0652 100.6517 101.9134 102.5303 103.0062 103.5344 104.1649 105.0400 105.3555 106.0476 107.1339 107.2870 108.0570 108.5639 108.8021 109.3952 109.7070 110.8237 111.2097 111.6875 112.7292 112.9013 114.1021 115.6887 116.5295 116.6972 117.3204 118.4205 119.4403 120.0972 121.5087 122.9684 123.6808 123.9493 124.7089 126.4987 127.0008 127.3353 128.4910 128.7487 130.1046 131.0861 131.8710 134.0908 134.2756 135.4968 136.6884 137.2662 138.6449 139.4556 140.3584 621.7349 624.3300 624.9287 625.3263 627.2393 628.2881 630.4708 635.1485 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 -0.207708 0.170508 -0.206166 0.177760 -0.126608 -0.129959 -0.222739 0.157241 0.170391 -0.238774 0.150765 0.174765 -0.191031 0.063410 0.179705 0.163427 0.161149 0.204699 0.181600 0.197907 0.169658 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 -0.197432 0.157243 -0.194833 0.150258 -0.085477 -0.101125 -0.217032 0.151564 0.154790 -0.201702 0.145371 0.150395 -0.219197 0.161091 0.157597 0.152674 0.156110 0.173613 0.159032 0.187861 0.159201 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 6.2077 0.8295 6.2062 0.8222 6.1266 6.1300 6.2227 0.8428 0.8296 6.2388 0.8492 0.8252 6.1910 5.9366 0.8203 0.8366 0.8389 0.7953 0.8184 0.8021 0.8303 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 -0.2077 0.1705 -0.2062 0.1778 -0.1266 -0.1300 -0.2227 0.1572 0.1704 -0.2388 0.1508 0.1748 -0.1910 0.0634 0.1797 0.1634 0.1611 0.2047 0.1816 0.1979 0.1697 3.8466 0.9699 3.8524 0.9701 3.8621 3.8587 3.8989 0.9712 0.9704 3.8658 0.9716 0.9638 3.8910 3.5758 0.9592 0.9740 0.9730 0.9428 0.9688 0.9593 0.9632 3.8466 0.9699 3.8524 0.9701 3.8621 3.8587 3.8989 0.9712 0.9704 3.8658 0.9716 0.9638 3.8910 3.5758 0.9592 0.9740 0.9730 0.9428 0.9688 0.9593 0.9632 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9646 0.9267 0.9706 0.9598 0.9696 0.9212 0.9749 1.6858 0.2503 0.9643 0.9695 0.2153 0.9594 0.9739 0.9677 0.9406 0.9786 0.9640 0.9247 1.0736 0.9529 0.9101 0.9282 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 -311.847636730 -311.847636730204 0.53854 -0.97326 -0.43473 1.89250 -1.09297 0.79953 0.15437 -0.32627 -0.17191 0.92617 2.35413