Orca 5.0.4 RELEASE 1 2 3 14s9p3d1f 11s6p2d1f 5s1p 5s5p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1247,3.7593,4.1935;2.4516,3.5588,3.6953;1.4261,4.0457,4.5212;.0918,3.8811,4.1155;-.2108,3.2397,2.903;.8292,2.7592,2.0899;2.1691,2.9152,2.48;1.6711,4.5453,5.4661;-.7152,4.2599,4.7574;2.9868,2.5432,1.8512;.6015,2.2562,1.1402;-1.2564,3.1143,2.5918; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.720000 ScalDFX 0.280000 ScalDFC 0.580000 ScalLDAC 0.580000 Perturbative correction 0.420000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 400 RIJ-COSX (HFX calculated with COS-X)) on IntName substrate_high_sp HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 253 ENuc 313.0093232551 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.138e-05 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.017 sec 0 1 RI-B2K-PLYP def2-TZVP def2/J def2-TZVP/C TightSCF RIJCOSX CPCM(THF) pal8 maxcore 3700 107.5172 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12nClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s7;s6;s5;/rC:4.1247,3.7593,4.1935;2.4516,3.5588,3.6953;1.4261,4.0457,4.5212;.0918,3.8811,4.1155;-.2108,3.2397,2.903;.8292,2.7592,2.0899;2.1691,2.9152,2.48;1.6711,4.5453,5.4661;-.7152,4.2599,4.7574;2.9868,2.5432,1.8512;.6015,2.2562,1.1402;-1.2564,3.1143,2.5918; Epsilon 7.2500 Refrac 1.4070 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl C H 2.1000 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 736 GEPOL Volume 919.3134 GEPOL Surface-area 521.2829 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -690.91810781 313.00932326 -1003.92743106 -1567.34683842 563.41940735 -0.00544482 -1380.37209459 689.45398678 2.00212359 29.000024879835 29.000024879835 58.000049759670 -16.921146037756 -1.203165523180 -18.124311560936 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 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 -2821.8363 -297.8325 -296.3648 -296.3641 -296.2933 -296.2901 -296.1934 -277.2545 -211.1353 -211.0293 -211.0290 -29.5818 -27.8582 -25.4841 -24.7105 -20.8647 -20.2666 -17.5427 -15.9566 -15.9273 -14.7847 -14.5956 -13.5627 -12.6190 -12.5732 -11.7139 -11.3110 -8.8896 -8.5272 1.5232 1.5305 2.9335 3.9868 4.0132 4.2635 4.8036 4.9077 5.4912 6.3253 6.5687 7.4464 7.5396 7.6092 7.9016 8.5827 8.5897 8.9633 9.2588 9.5379 9.6618 10.8624 11.1845 11.3724 11.5098 11.5383 12.0659 12.5023 13.0100 13.2875 13.6461 13.7368 14.0402 14.6110 14.6489 14.7330 15.1425 15.4010 15.9443 16.1365 16.3549 18.0958 18.1689 18.8505 19.0722 19.9889 20.8618 21.2583 21.2661 22.2529 22.7912 23.1527 23.6013 24.1376 24.7846 25.8020 26.2455 26.7493 27.1107 27.1493 28.2507 30.5651 30.7367 30.9553 31.9176 31.9729 32.9366 33.1966 35.9915 36.0251 36.3170 36.6045 36.8140 36.8525 37.5118 38.4576 38.9301 39.4650 40.9531 42.6789 42.9068 43.4232 44.1628 45.1334 45.3636 46.1967 46.6151 46.6583 47.6964 49.8597 50.0349 50.1064 50.2647 51.0565 51.0981 51.1110 53.9738 54.2474 54.5213 55.4181 55.6335 55.7777 55.8709 57.1049 57.6154 57.9467 59.2189 59.6406 61.3246 61.7637 62.1608 62.3004 63.6128 63.6646 63.8127 63.9717 65.2884 65.5185 66.1373 66.2179 67.0810 67.3401 67.8849 69.7368 71.9442 72.4476 73.1506 74.0264 74.2802 75.2044 75.3436 75.8410 76.7793 77.0879 77.3241 77.9129 78.1018 78.3119 79.9780 80.1146 80.2841 80.3109 81.6010 81.8196 81.8368 82.7271 83.9866 84.6905 84.9292 85.8648 85.9688 87.5819 89.2708 89.7620 90.2279 90.2851 90.5242 91.1225 91.3521 92.5010 92.5544 93.1078 93.1862 93.5567 93.8676 95.8635 96.6875 96.8430 97.0530 97.2166 98.9347 99.4853 99.6040 99.8106 100.8433 101.0253 101.4337 101.8256 104.6550 105.3401 106.4108 107.1083 107.5539 110.6118 111.5308 113.5240 113.9131 115.4247 116.1603 116.7709 116.8191 119.1461 119.3770 119.8187 120.0686 120.9418 121.1679 121.3536 123.5112 123.6914 130.7492 131.2234 132.0927 132.3632 134.2317 136.8985 139.1651 139.8188 145.2034 145.8933 148.6967 150.7162 152.2717 157.3832 305.1997 307.1363 321.4851 612.9707 630.4917 631.7177 633.4585 633.5238 643.3963 715.1568 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H -0.139817 0.141857 -0.193947 -0.145125 -0.154732 -0.144002 -0.195382 0.168656 0.165150 0.168874 0.164868 0.163600 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 0.339246 -0.408916 -0.145033 -0.133940 -0.141371 -0.133870 -0.145137 0.154559 0.153878 0.154585 0.153835 0.152164 0 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C H H H H H 17.1398 5.8581 6.1939 6.1451 6.1547 6.1440 6.1954 0.8313 0.8348 0.8311 0.8351 0.8364 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1398 0.1419 -0.1939 -0.1451 -0.1547 -0.1440 -0.1954 0.1687 0.1652 0.1689 0.1649 0.1636 1.1199 3.8168 3.9197 3.8932 3.9171 3.8915 3.9199 0.9663 0.9601 0.9664 0.9602 0.9617 1.1199 3.8168 3.9197 3.8932 3.9171 3.8915 3.9199 0.9663 0.9601 0.9664 0.9602 0.9617 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9606 1.3880 1.3877 1.4103 0.9695 1.4203 0.9662 1.4197 0.9682 1.4100 0.9661 0.9696 0 1 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 11 5 6 5 10 6 9 -691.444691815 -691.444691815148 -9.31526 8.40529 -0.90997 -1.11632 1.00755 -0.10877 -2.77299 2.50233 -0.27066 0.95558 2.42890