Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5147,2.36,.504;2.6496,-1.4521,-1.8102;.9956,-3.6018,1.2896;-.0962,2.2657,-3.3641;-1.218,1.5117,1.7308;-3.308,-2.6421,-.327;-.7025,-2.7764,-.6867;.1706,.0147,3.6055;-1.3333,3.5171,-1.4149;2.5425,.0758,2.0137;-.5417,-.0833,-.3628;-3.385,2.0711,.1298;2.8354,-2.0073,.6338;1.5708,1.0486,-1.5935;-3.1235,-2.3326,2.3885;.3116,-2.3532,-3.1445;.2761,3.6433,.9857;-1.163,-.3059,-3.8327;5.0245,3.41,.3542;-.687,-2.5312,3.3517;-2.9766,-.1155,-1.5561;2.2834,1.9394,-.361;3.4025,2.7656,.4187;-.6749,2.319,1.6025;-.6206,2.7589,-2.6765;-2.3547,-2.8339,-.5274;2.4298,-.5012,-1.8766;2.1215,-2.6912,.9251;1.9519,-1.8977,-2.3231;.495,-3.304,2.0679;.0519,2.8722,-4.0929;-.8879,1.0633,2.5315;-3.8277,-3.3511,-.7134;-.376,-2.8221,-1.6144;.3627,-3.5419,.5473;.302,.2389,4.5297;-.1453,-.9182,3.5818;-.7442,3.6869,-.6634;-2.131,3.1265,-1.0312;2.5625,.9296,1.5322;1.7609,.0838,2.5911;-.7315,.4283,.4562;-.5429,-1.8381,-.4369;-2.7927,1.849,.8737;-4.1526,2.5134,.4975;2.73,-1.1438,1.188;2.7651,-1.8119,-.3824;.7893,.6377,-1.1523;1.1854,1.5439,-2.345;-3.263,-2.4615,1.4276;-3.8715,-2.7358,2.8325;.3572,-2.9551,-3.891;-.2128,-1.5571,-3.4477;.3777,4.4672,1.4671;1.185,3.273,.8344;-.779,.5878,-3.7985;-1.9593,-.2559,-3.2862;5.4266,3.7752,-.439;5.718,2.9213,.81;-.7067,-3.1044,4.1223;-1.6162,-2.5004,2.9962;-3.3845,.6272,-1.0789;-3.3273,-.936,-1.1702;-1.3712,-.0185,-.8904; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.3578026123 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.449e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.075 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5147,2.36,.504;2.6496,-1.4521,-1.8102;.9956,-3.6018,1.2896;-.0962,2.2657,-3.3641;-1.218,1.5117,1.7308;-3.308,-2.6421,-.327;-.7025,-2.7764,-.6867;.1706,.0147,3.6055;-1.3333,3.5171,-1.4149;2.5425,.0758,2.0137;-.5417,-.0833,-.3628;-3.385,2.0711,.1298;2.8354,-2.0073,.6338;1.5708,1.0486,-1.5935;-3.1235,-2.3326,2.3885;.3116,-2.3532,-3.1445;.2761,3.6433,.9857;-1.163,-.3059,-3.8327;5.0245,3.41,.3542;-.687,-2.5312,3.3517;-2.9766,-.1155,-1.5561;2.2834,1.9394,-.361;3.4025,2.7656,.4187;-.6749,2.319,1.6025;-.6206,2.7589,-2.6765;-2.3547,-2.8339,-.5274;2.4298,-.5012,-1.8766;2.1215,-2.6912,.9251;1.9519,-1.8977,-2.3231;.495,-3.304,2.0679;.0519,2.8722,-4.0929;-.8879,1.0633,2.5315;-3.8277,-3.3511,-.7134;-.376,-2.8221,-1.6144;.3627,-3.5419,.5473;.302,.2389,4.5297;-.1453,-.9182,3.5818;-.7442,3.6869,-.6634;-2.131,3.1265,-1.0312;2.5625,.9296,1.5322;1.7609,.0838,2.5911;-.7315,.4283,.4562;-.5429,-1.8381,-.4369;-2.7927,1.849,.8737;-4.1526,2.5134,.4975;2.73,-1.1438,1.188;2.7651,-1.8119,-.3824;.7893,.6377,-1.1523;1.1854,1.5439,-2.345;-3.263,-2.4615,1.4276;-3.8715,-2.7358,2.8325;.3572,-2.9551,-3.891;-.2128,-1.5571,-3.4477;.3777,4.4672,1.4671;1.185,3.273,.8344;-.779,.5878,-3.7985;-1.9593,-.2559,-3.2862;5.4266,3.7752,-.439;5.718,2.9213,.81;-.7067,-3.1044,4.1223;-1.6162,-2.5004,2.9962;-3.3845,.6272,-1.0789;-3.3273,-.936,-1.1702;-1.3712,-.0185,-.8904; -1602.42691303 2623.35780261 -4225.78471565 -7424.07013151 3198.28541587 -3194.85716198 1592.43024895 2.00627762 104.999566179733 104.999566179733 209.999132359467 -105.272184821501 -9.410492459152 -114.682677280654 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5663 -533.5358 -533.5199 -533.4704 -533.4378 -533.3366 -533.2660 -533.1175 -533.0790 -533.0620 -532.9958 -532.9768 -532.9207 -532.9185 -532.9180 -532.8183 -532.6923 -532.6329 -532.5554 -532.4951 -532.3596 -34.0623 -33.7416 -33.5952 -33.5485 -33.4723 -33.3109 -33.2890 -33.2164 -33.0896 -33.0304 -32.9383 -32.8967 -32.8498 -32.7790 -32.6719 -32.5792 -32.4012 -32.3511 -32.3106 -32.2045 -32.1461 -19.6393 -19.6041 -19.5862 -19.5469 -19.5095 -19.4425 -19.3876 -19.3084 -19.1319 -19.0857 -19.0308 -19.0012 -18.9431 -18.8989 -18.8171 -18.7235 -18.6922 -18.6402 -18.4873 -18.4017 -18.3300 -18.2696 -16.5280 -16.3951 -16.3227 -16.1970 -16.0652 -15.9953 -15.6388 -15.5794 -15.4504 -15.2675 -15.0478 -14.8895 -14.8452 -14.7335 -14.6583 -14.5374 -14.4716 -14.3530 -14.1903 -14.0431 -13.6498 -13.4225 -13.2999 -13.2485 -13.2095 -13.1348 -13.0672 -13.0619 -12.9642 -12.9376 -12.8798 -12.8420 -12.8081 -12.7467 -12.6768 -12.6161 -12.5622 -12.4994 -12.3969 -12.3837 -12.2477 -0.5955 0.1906 0.3368 0.5324 0.8013 1.0976 1.2235 1.3890 1.7933 1.9004 2.3774 2.6091 2.8423 2.8903 3.1603 3.3175 3.6246 3.9761 4.1472 4.2788 4.6522 5.1100 5.2525 5.3114 5.7446 5.8038 6.0123 6.1516 6.2913 6.3610 6.4760 6.5358 6.6533 6.7256 6.8233 6.8869 7.0973 7.1801 7.2317 7.3013 7.6501 8.1206 8.2685 17.9073 18.4103 18.5579 18.7022 18.8876 19.6683 19.7366 19.8727 20.1185 20.3484 20.5652 20.6010 20.7394 20.9244 20.9838 21.1098 21.3051 21.3976 21.5275 21.7348 21.8893 22.0090 22.1734 22.3916 22.4984 22.5156 22.6712 22.8728 23.0490 23.1959 23.2886 23.4569 23.5925 23.7235 23.8744 24.0197 24.1445 24.2414 24.3787 24.5425 24.6311 24.7100 24.9489 25.0248 25.2887 25.4010 25.5883 25.7615 25.8413 26.2415 26.5103 26.6292 26.8457 26.9124 27.0052 27.0165 27.4884 27.5857 27.7839 27.8347 28.2427 28.3407 28.5135 28.5280 28.7256 28.8486 28.8734 28.9934 29.1653 29.2383 29.3146 29.4903 29.6089 29.8226 29.9224 30.0399 30.1798 30.3899 30.5274 30.7247 30.8006 30.9042 31.0992 31.1538 31.2597 31.5189 31.7806 32.4641 32.5816 32.7215 32.9013 33.2994 33.6630 33.8640 34.3228 34.9091 35.0226 35.4057 35.4701 35.9503 36.1695 36.4420 36.8820 37.0954 37.2663 37.3386 43.6941 44.2807 44.3482 44.5251 44.6293 44.7229 44.9271 45.0415 45.1496 45.1829 45.2495 45.2546 45.3381 45.3613 45.4117 45.4440 45.4757 45.5090 45.5558 45.5741 45.5975 45.6720 45.7015 45.7081 45.7331 45.7569 45.7827 45.7875 45.8373 45.8481 45.8935 45.9142 45.9205 45.9387 45.9656 46.0054 46.0132 46.0574 46.0981 46.1198 46.1486 46.1685 46.2451 46.3041 46.3724 46.4259 46.5105 46.6271 46.6948 46.8348 47.0782 47.3804 47.5762 47.8344 48.0315 48.2218 48.2982 48.3672 48.7625 49.1377 49.3393 49.5405 49.9831 50.1259 50.2442 50.3825 50.5149 50.8035 50.8945 51.0861 51.1838 51.2011 51.2267 51.4529 51.5566 51.8015 51.9602 52.0945 52.4698 52.6155 52.8020 53.1728 53.7620 62.3827 64.6951 65.1902 65.5642 65.8547 65.9772 66.2744 66.3204 66.5328 66.8185 67.0158 67.1042 67.2102 67.3746 67.6528 68.1051 68.1607 68.5231 69.3358 69.5122 69.8697 70.1536 70.6938 70.8754 71.2198 71.2965 71.5823 71.6044 71.8413 71.9319 71.9852 72.2696 72.3899 72.6932 72.7736 72.9646 73.5071 73.7405 73.8579 74.0345 74.5641 76.8377 77.1780 684.2031 684.7149 684.8811 686.4648 686.9175 687.7412 688.3007 688.8322 689.8256 690.1539 691.6323 691.9007 692.3592 692.5334 692.9040 693.0843 693.4713 693.7272 694.3295 695.1396 696.2065 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.935007 -0.897897 -0.890745 -0.890932 -0.921235 -0.882301 -0.924746 -0.878905 -0.892962 -0.915386 -0.929950 -0.873306 -0.902245 -0.927204 -0.879753 -0.893497 -0.886666 -0.896430 -0.825388 -0.884783 -0.899644 0.472203 0.476206 0.462867 0.476003 0.473175 0.462053 0.494302 0.457994 0.451093 0.443197 0.467346 0.443746 0.469593 0.462419 0.442932 0.473485 0.448124 0.445772 0.462032 0.452645 0.457705 0.457201 0.466685 0.444524 0.497477 0.496760 0.463300 0.466243 0.465739 0.436000 0.444730 0.475976 0.443251 0.476648 0.457109 0.452696 0.446775 0.448067 0.443561 0.480447 0.463319 0.454383 0.453198 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9350 8.8979 8.8907 8.8909 8.9212 8.8823 8.9247 8.8789 8.8930 8.9154 8.9299 8.8733 8.9022 8.9272 8.8798 8.8935 8.8867 8.8964 8.8254 8.8848 8.8996 0.5278 0.5238 0.5371 0.5240 0.5268 0.5379 0.5057 0.5420 0.5489 0.5568 0.5327 0.5563 0.5304 0.5376 0.5571 0.5265 0.5519 0.5542 0.5380 0.5474 0.5423 0.5428 0.5333 0.5555 0.5025 0.5032 0.5367 0.5338 0.5343 0.5640 0.5553 0.5240 0.5567 0.5234 0.5429 0.5473 0.5532 0.5519 0.5564 0.5196 0.5367 0.5456 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9350 -0.8979 -0.8907 -0.8909 -0.9212 -0.8823 -0.9247 -0.8789 -0.8930 -0.9154 -0.9299 -0.8733 -0.9022 -0.9272 -0.8798 -0.8935 -0.8867 -0.8964 -0.8254 -0.8848 -0.8996 0.4722 0.4762 0.4629 0.4760 0.4732 0.4621 0.4943 0.4580 0.4511 0.4432 0.4673 0.4437 0.4696 0.4624 0.4429 0.4735 0.4481 0.4458 0.4620 0.4526 0.4577 0.4572 0.4667 0.4445 0.4975 0.4968 0.4633 0.4662 0.4657 0.4360 0.4447 0.4760 0.4433 0.4766 0.4571 0.4527 0.4468 0.4481 0.4436 0.4804 0.4633 0.4544 0.4532 1.6626 1.6733 1.6800 1.6857 1.6661 1.6918 1.6688 1.6950 1.6526 1.6396 1.6563 1.6883 1.6687 1.6657 1.6572 1.6849 1.6848 1.6595 1.7084 1.6929 1.6790 0.7972 0.7976 0.8080 0.7983 0.7955 0.8055 0.7844 0.8097 0.8132 0.7869 0.8027 0.7868 0.8046 0.8034 0.7864 0.7974 0.8155 0.8160 0.8116 0.8147 0.8195 0.8125 0.7981 0.7861 0.7790 0.7805 0.8060 0.8071 0.8054 0.7923 0.7853 0.8004 0.7869 0.7948 0.8106 0.8043 0.7823 0.7811 0.7853 0.7933 0.8020 0.8110 0.8230 1.6626 1.6733 1.6800 1.6857 1.6661 1.6918 1.6688 1.6950 1.6526 1.6396 1.6563 1.6883 1.6687 1.6657 1.6572 1.6849 1.6848 1.6595 1.7084 1.6929 1.6790 0.7972 0.7976 0.8080 0.7983 0.7955 0.8055 0.7844 0.8097 0.8132 0.7869 0.8027 0.7868 0.8046 0.8034 0.7864 0.7974 0.8155 0.8160 0.8116 0.8147 0.8195 0.8125 0.7981 0.7861 0.7790 0.7805 0.8060 0.8071 0.8054 0.7923 0.7853 0.8004 0.7869 0.7948 0.8106 0.8043 0.7823 0.7811 0.7853 0.7933 0.8020 0.8110 0.8230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6305 0.6575 0.1476 0.1712 0.6781 0.6958 0.2478 0.2419 0.7054 0.6824 0.6171 0.7835 0.1338 0.1131 0.6576 0.6793 0.1633 0.1148 0.6224 0.7835 0.1401 0.1093 0.1694 0.6546 0.1197 0.6596 0.1194 0.7842 0.6428 0.1140 0.1760 0.7125 0.7227 0.6613 0.6968 0.2341 0.6510 0.1454 0.1510 0.6453 0.6775 0.7834 0.1045 0.5385 0.5402 0.5282 0.1618 0.1264 0.6459 0.6698 0.6635 0.7911 0.1750 0.1099 0.1479 0.7824 0.6055 0.1452 0.1008 0.7837 0.6196 0.1898 0.6950 0.7268 0.1358 0.7816 0.7807 0.1061 0.1514 0.7831 0.6145 0.6939 0.6982 0.1639 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031363559 -1602.245568365986 -2.44501 1.35972 -1.08529 1.50158 -0.58364 0.91794 1.57531 0.27517 1.85048 2.33340 5.93103 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5144,2.3592,.5041;2.6504,-1.4519,-1.81;.9954,-3.6025,1.2891;-.0957,2.2655,-3.3635;-1.2184,1.5116,1.7308;-3.3075,-2.6422,-.3267;-.7021,-2.7762,-.6867;.1678,.0151,3.6056;-1.3333,3.5169,-1.4145;2.5418,.0757,2.014;-.5418,-.0834,-.3622;-3.3852,2.0708,.1298;2.8347,-2.0076,.6338;1.5714,1.0475,-1.5935;-3.1243,-2.3329,2.3893;.312,-2.3526,-3.1442;.2763,3.6435,.9871;-1.1625,-.3058,-3.8326;5.0241,3.4095,.3526;-.6879,-2.5309,3.352;-2.9759,-.116,-1.5559;2.2807,1.9436,-.3627;3.4021,2.7649,.4187;-.6757,2.3194,1.6025;-.6207,2.7579,-2.6757;-2.3542,-2.8333,-.5282;2.4304,-.5012,-1.8771;2.1211,-2.6913,.9264;1.9535,-1.8977,-2.3237;.4948,-3.3046,2.0674;.0519,2.8727,-4.092;-.8888,1.0643,2.5321;-3.8271,-3.3508,-.7138;-.3747,-2.8219,-1.6142;.3626,-3.542,.5467;.3013,.2388,4.5295;-.1392,-.9209,3.5817;-.744,3.6868,-.6632;-2.1308,3.1261,-1.0304;2.5624,.9297,1.5332;1.7601,.0837,2.5914;-.7309,.4295,.4563;-.5424,-1.838,-.4366;-2.7925,1.8498,.8737;-4.1525,2.5139,.4973;2.7315,-1.1448,1.1893;2.762,-1.8116,-.3821;.7895,.6379,-1.1519;1.1862,1.5437,-2.3446;-3.2639,-2.4609,1.4283;-3.8723,-2.7364,2.8327;.3579,-2.9548,-3.8905;-.2127,-1.5568,-3.4479;.3789,4.4676,1.4679;1.1849,3.2743,.8313;-.7788,.5881,-3.7987;-1.9588,-.2558,-3.2862;5.4262,3.7709,-.4399;5.7162,2.9236,.8068;-.7077,-3.1042,4.1224;-1.6165,-2.5016,2.9948;-3.3841,.6271,-1.0795;-3.3268,-.9362,-1.1695;-1.3712,-.0179,-.8899; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.4471989970 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.450e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.076 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5144,2.3592,.5041;2.6504,-1.4519,-1.81;.9954,-3.6025,1.2891;-.0957,2.2655,-3.3635;-1.2184,1.5116,1.7308;-3.3075,-2.6422,-.3267;-.7021,-2.7762,-.6867;.1678,.0151,3.6056;-1.3333,3.5169,-1.4145;2.5418,.0757,2.014;-.5418,-.0834,-.3622;-3.3852,2.0708,.1298;2.8347,-2.0076,.6338;1.5714,1.0475,-1.5935;-3.1243,-2.3329,2.3893;.312,-2.3526,-3.1442;.2763,3.6435,.9871;-1.1625,-.3058,-3.8326;5.0241,3.4095,.3526;-.6879,-2.5309,3.352;-2.9759,-.116,-1.5559;2.2807,1.9436,-.3627;3.4021,2.7649,.4187;-.6757,2.3194,1.6025;-.6207,2.7579,-2.6757;-2.3542,-2.8333,-.5282;2.4304,-.5012,-1.8771;2.1211,-2.6913,.9264;1.9535,-1.8977,-2.3237;.4948,-3.3046,2.0674;.0519,2.8727,-4.092;-.8888,1.0643,2.5321;-3.8271,-3.3508,-.7138;-.3747,-2.8219,-1.6142;.3626,-3.542,.5467;.3013,.2388,4.5295;-.1392,-.9209,3.5817;-.744,3.6868,-.6632;-2.1308,3.1261,-1.0304;2.5624,.9297,1.5332;1.7601,.0837,2.5914;-.7309,.4295,.4563;-.5424,-1.838,-.4366;-2.7925,1.8498,.8737;-4.1525,2.5139,.4973;2.7315,-1.1448,1.1893;2.762,-1.8116,-.3821;.7895,.6379,-1.1519;1.1862,1.5437,-2.3446;-3.2639,-2.4609,1.4283;-3.8723,-2.7364,2.8327;.3579,-2.9548,-3.8905;-.2127,-1.5568,-3.4479;.3789,4.4676,1.4679;1.1849,3.2743,.8313;-.7788,.5881,-3.7987;-1.9588,-.2558,-3.2862;5.4262,3.7709,-.4399;5.7162,2.9236,.8068;-.7077,-3.1042,4.1224;-1.6165,-2.5016,2.9948;-3.3841,.6271,-1.0795;-3.3268,-.9362,-1.1695;-1.3712,-.0179,-.8899; -1602.42691769 2623.44719900 -4225.87411668 -7424.24324418 3198.36912749 -3194.86819335 1592.44127566 2.00627065 104.999564626107 104.999564626107 209.999129252213 -105.273583601818 -9.410618066620 -114.684201668438 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5635 -533.5318 -533.5196 -533.4683 -533.4352 -533.3361 -533.2685 -533.1141 -533.0784 -533.0602 -532.9925 -532.9754 -532.9227 -532.9212 -532.9186 -532.8213 -532.6944 -532.6317 -532.5546 -532.5000 -532.3603 -34.0622 -33.7388 -33.5936 -33.5639 -33.4894 -33.3093 -33.2932 -33.2152 -33.0912 -33.0297 -32.9376 -32.8992 -32.8504 -32.7786 -32.6715 -32.5802 -32.4000 -32.3541 -32.3115 -32.2055 -32.1471 -19.6354 -19.6046 -19.5833 -19.5461 -19.5105 -19.4463 -19.3873 -19.3334 -19.1311 -19.0847 -19.0311 -18.9996 -18.9425 -18.8994 -18.8164 -18.7237 -18.6918 -18.6420 -18.4873 -18.4053 -18.3300 -18.2700 -16.5284 -16.3946 -16.3263 -16.1965 -16.0652 -15.9959 -15.6386 -15.5796 -15.4578 -15.2710 -15.0474 -14.8867 -14.8470 -14.7338 -14.6594 -14.5391 -14.4733 -14.3507 -14.1915 -14.0446 -13.6511 -13.4239 -13.2968 -13.2447 -13.2167 -13.1358 -13.0667 -13.0629 -12.9627 -12.9353 -12.8788 -12.8413 -12.8119 -12.7467 -12.6765 -12.6197 -12.5603 -12.5002 -12.3985 -12.3872 -12.2483 -0.5944 0.1924 0.3417 0.5449 0.8037 1.0982 1.2240 1.3887 1.7960 1.9021 2.3787 2.6092 2.8657 2.8941 3.1596 3.3146 3.6254 3.9759 4.1465 4.2774 4.6553 5.1091 5.2524 5.3124 5.7454 5.8022 6.0129 6.1509 6.2923 6.3620 6.4779 6.5376 6.6537 6.7239 6.8248 6.8897 7.0944 7.1797 7.2284 7.2965 7.6489 8.1207 8.2692 17.9075 18.4044 18.5553 18.7003 18.8870 19.6654 19.7383 19.8714 20.1176 20.3453 20.5647 20.6017 20.7416 20.9237 20.9841 21.1111 21.3053 21.3966 21.5284 21.7342 21.8892 22.0087 22.1752 22.3898 22.4981 22.5157 22.6731 22.8731 23.0491 23.2471 23.2902 23.4598 23.5958 23.7293 23.8767 24.0190 24.1450 24.2474 24.3779 24.5424 24.6315 24.7154 24.9479 25.0241 25.2871 25.4002 25.5897 25.7610 25.8427 26.2402 26.5079 26.6237 26.8496 26.9154 27.0037 27.0161 27.4863 27.5903 27.7826 27.8347 28.2433 28.3526 28.5051 28.5299 28.7213 28.8485 28.8759 28.9906 29.1631 29.2388 29.3136 29.4927 29.6096 29.8224 29.9222 30.0425 30.1812 30.3888 30.5311 30.7248 30.8025 30.9050 31.1005 31.1595 31.2650 31.5210 31.7835 32.4637 32.5833 32.7275 32.9021 33.3054 33.6630 33.8635 34.3244 34.9074 35.0162 35.4042 35.4703 35.9505 36.1695 36.4431 36.8799 37.0900 37.2688 37.3367 43.6956 44.2806 44.3485 44.5282 44.6304 44.7227 44.9301 45.0482 45.1484 45.1850 45.2527 45.2576 45.3384 45.3623 45.4141 45.4424 45.4748 45.5066 45.5394 45.5746 45.5972 45.6582 45.6929 45.7082 45.7354 45.7553 45.7815 45.7876 45.8379 45.8481 45.8956 45.9153 45.9178 45.9361 45.9652 46.0014 46.0122 46.0571 46.0965 46.1206 46.1488 46.1688 46.2452 46.3025 46.3723 46.4220 46.5074 46.6273 46.6946 46.8354 47.0741 47.3809 47.5770 47.8326 48.0286 48.2188 48.2971 48.3688 48.7605 49.1388 49.3378 49.5411 49.9810 50.1263 50.2440 50.3806 50.5148 50.8040 50.8953 51.0749 51.1829 51.2003 51.2232 51.4478 51.5566 51.8034 51.9559 52.0918 52.4675 52.6152 52.8012 53.1702 53.7604 62.4654 64.6967 65.1940 65.5647 65.8547 65.9832 66.2734 66.3196 66.5319 66.8146 67.0123 67.1020 67.2136 67.3762 67.6518 68.1060 68.1509 68.5206 69.3398 69.6258 69.8725 70.1368 70.6952 70.8694 71.2170 71.2858 71.5803 71.6048 71.8472 71.9356 71.9852 72.2686 72.3994 72.6777 72.7746 72.9593 73.5087 73.7613 73.8534 74.0297 74.5727 76.8389 77.1774 684.2046 684.7295 684.8839 686.4636 686.9164 687.7387 688.2990 688.8356 689.8266 690.1514 691.6323 691.9007 692.3548 692.5371 692.8999 693.0856 693.4710 693.7291 694.3257 695.1430 696.2072 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.934872 -0.897721 -0.890654 -0.890917 -0.921304 -0.882317 -0.924791 -0.878930 -0.892885 -0.915504 -0.930025 -0.873382 -0.902265 -0.927080 -0.879645 -0.893526 -0.886695 -0.896438 -0.825582 -0.884849 -0.899656 0.472045 0.476231 0.462896 0.475923 0.473191 0.462210 0.494271 0.457937 0.450933 0.443220 0.467656 0.443715 0.469619 0.462470 0.442851 0.473572 0.447960 0.445775 0.462278 0.452368 0.457759 0.457291 0.466714 0.444535 0.497633 0.496624 0.463274 0.466153 0.465721 0.435997 0.444672 0.476033 0.443328 0.476460 0.457119 0.452701 0.446766 0.448143 0.443533 0.480543 0.463338 0.454404 0.453174 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9349 8.8977 8.8907 8.8909 8.9213 8.8823 8.9248 8.8789 8.8929 8.9155 8.9300 8.8734 8.9023 8.9271 8.8796 8.8935 8.8867 8.8964 8.8256 8.8848 8.8997 0.5280 0.5238 0.5371 0.5241 0.5268 0.5378 0.5057 0.5421 0.5491 0.5568 0.5323 0.5563 0.5304 0.5375 0.5571 0.5264 0.5520 0.5542 0.5377 0.5476 0.5422 0.5427 0.5333 0.5555 0.5024 0.5034 0.5367 0.5338 0.5343 0.5640 0.5553 0.5240 0.5567 0.5235 0.5429 0.5473 0.5532 0.5519 0.5565 0.5195 0.5367 0.5456 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 -0.8977 -0.8907 -0.8909 -0.9213 -0.8823 -0.9248 -0.8789 -0.8929 -0.9155 -0.9300 -0.8734 -0.9023 -0.9271 -0.8796 -0.8935 -0.8867 -0.8964 -0.8256 -0.8848 -0.8997 0.4720 0.4762 0.4629 0.4759 0.4732 0.4622 0.4943 0.4579 0.4509 0.4432 0.4677 0.4437 0.4696 0.4625 0.4429 0.4736 0.4480 0.4458 0.4623 0.4524 0.4578 0.4573 0.4667 0.4445 0.4976 0.4966 0.4633 0.4662 0.4657 0.4360 0.4447 0.4760 0.4433 0.4765 0.4571 0.4527 0.4468 0.4481 0.4435 0.4805 0.4633 0.4544 0.4532 1.6628 1.6736 1.6801 1.6857 1.6662 1.6918 1.6688 1.6949 1.6527 1.6394 1.6563 1.6882 1.6686 1.6659 1.6574 1.6848 1.6847 1.6595 1.7083 1.6928 1.6790 0.7973 0.7975 0.8079 0.7984 0.7954 0.8053 0.7844 0.8098 0.8134 0.7868 0.8024 0.7868 0.8046 0.8034 0.7865 0.7973 0.8157 0.8160 0.8113 0.8150 0.8194 0.8124 0.7981 0.7861 0.7789 0.7806 0.8061 0.8072 0.8054 0.7923 0.7854 0.8003 0.7869 0.7950 0.8106 0.8043 0.7822 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 1.6628 1.6736 1.6801 1.6857 1.6662 1.6918 1.6688 1.6949 1.6527 1.6394 1.6563 1.6882 1.6686 1.6659 1.6574 1.6848 1.6847 1.6595 1.7083 1.6928 1.6790 0.7973 0.7975 0.8079 0.7984 0.7954 0.8053 0.7844 0.8098 0.8134 0.7868 0.8024 0.7868 0.8046 0.8034 0.7865 0.7973 0.8157 0.8160 0.8113 0.8150 0.8194 0.8124 0.7981 0.7861 0.7789 0.7806 0.8061 0.8072 0.8054 0.7923 0.7854 0.8003 0.7869 0.7950 0.8106 0.8043 0.7822 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6306 0.6577 0.1473 0.1714 0.6780 0.6959 0.2481 0.2420 0.7056 0.6823 0.6172 0.7835 0.1338 0.1131 0.6576 0.6790 0.1634 0.1149 0.6224 0.7835 0.1399 0.1094 0.1694 0.6545 0.1199 0.6596 0.1193 0.7842 0.6427 0.1141 0.1761 0.7127 0.7226 0.6613 0.6970 0.2338 0.6509 0.1454 0.1511 0.6453 0.6774 0.7834 0.1044 0.5384 0.5404 0.5280 0.1619 0.1263 0.6459 0.6699 0.6637 0.7911 0.1751 0.1099 0.1480 0.7824 0.6055 0.1450 0.1008 0.7837 0.6196 0.1898 0.6950 0.7268 0.1355 0.7818 0.7807 0.1061 0.1514 0.7831 0.6144 0.6940 0.6981 0.1639 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031364841 -1602.245589761206 -2.43770 1.35813 -1.07956 1.50974 -0.58638 0.92336 1.56729 0.27584 1.84313 2.32705 5.91490 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5139,2.3597,.503;2.6513,-1.4518,-1.8095;.9953,-3.6031,1.2879;-.0958,2.2658,-3.3633;-1.2183,1.5128,1.731;-3.3066,-2.6416,-.3271;-.7012,-2.7754,-.6869;.1688,.0142,3.6054;-1.3338,3.5162,-1.414;2.5419,.0762,2.0147;-.5416,-.0825,-.3613;-3.3845,2.0715,.1299;2.8342,-2.0074,.634;1.5713,1.0474,-1.5941;-3.1248,-2.3338,2.3898;.3127,-2.352,-3.1442;.2764,3.6449,.9862;-1.1618,-.3058,-3.8328;5.0236,3.4094,.3497;-.6876,-2.5313,3.3514;-2.9752,-.1158,-1.5558;2.2827,1.9393,-.3621;3.4017,2.7652,.4177;-.6745,2.3198,1.6033;-.6206,2.7581,-2.6752;-2.3531,-2.8336,-.5268;2.4305,-.5011,-1.8761;2.1204,-2.6919,.9247;1.954,-1.8978,-2.3226;.4949,-3.3058,2.0664;.0518,2.8734,-4.0913;-.8889,1.064,2.5318;-3.826,-3.3501,-.7147;-.3742,-2.8207,-1.6145;.3623,-3.542,.5457;.2995,.238,4.5297;-.1488,-.9183,3.5813;-.7449,3.6878,-.6628;-2.1312,3.1253,-1.0296;2.5624,.93,1.5333;1.7601,.0847,2.5919;-.7319,.4298,.4574;-.5421,-1.8372,-.4365;-2.7924,1.849,.874;-4.152,2.5143,.4973;2.7293,-1.1446,1.1887;2.7647,-1.8114,-.3823;.7898,.6367,-1.1528;1.1857,1.543,-2.3454;-3.2638,-2.4617,1.4289;-3.873,-2.7373,2.8326;.3585,-2.9541,-3.8906;-.2118,-1.5559,-3.4478;.3782,4.4685,1.4681;1.1849,3.2731,.8372;-.7782,.5882,-3.7988;-1.9578,-.2559,-3.2859;5.426,3.7657,-.4438;5.7148,2.9256,.8039;-.7063,-3.1038,4.1224;-1.6172,-2.5009,2.9969;-3.3838,.6269,-1.0792;-3.3255,-.9363,-1.1694;-1.3711,-.0185,-.8891; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.5174860181 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.451e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.075 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5139,2.3597,.503;2.6513,-1.4518,-1.8095;.9953,-3.6031,1.2879;-.0958,2.2658,-3.3633;-1.2183,1.5128,1.731;-3.3066,-2.6416,-.3271;-.7012,-2.7754,-.6869;.1688,.0142,3.6054;-1.3338,3.5162,-1.414;2.5419,.0762,2.0147;-.5416,-.0825,-.3613;-3.3845,2.0715,.1299;2.8342,-2.0074,.634;1.5713,1.0474,-1.5941;-3.1248,-2.3338,2.3898;.3127,-2.352,-3.1442;.2764,3.6449,.9862;-1.1618,-.3058,-3.8328;5.0236,3.4094,.3497;-.6876,-2.5313,3.3514;-2.9752,-.1158,-1.5558;2.2827,1.9393,-.3621;3.4017,2.7652,.4177;-.6745,2.3198,1.6033;-.6206,2.7581,-2.6752;-2.3531,-2.8336,-.5268;2.4305,-.5011,-1.8761;2.1204,-2.6919,.9247;1.954,-1.8978,-2.3226;.4949,-3.3058,2.0664;.0518,2.8734,-4.0913;-.8889,1.064,2.5318;-3.826,-3.3501,-.7147;-.3742,-2.8207,-1.6145;.3623,-3.542,.5457;.2995,.238,4.5297;-.1488,-.9183,3.5813;-.7449,3.6878,-.6628;-2.1312,3.1253,-1.0296;2.5624,.93,1.5333;1.7601,.0847,2.5919;-.7319,.4298,.4574;-.5421,-1.8372,-.4365;-2.7924,1.849,.874;-4.152,2.5143,.4973;2.7293,-1.1446,1.1887;2.7647,-1.8114,-.3823;.7898,.6367,-1.1528;1.1857,1.543,-2.3454;-3.2638,-2.4617,1.4289;-3.873,-2.7373,2.8326;.3585,-2.9541,-3.8906;-.2118,-1.5559,-3.4478;.3782,4.4685,1.4681;1.1849,3.2731,.8372;-.7782,.5882,-3.7988;-1.9578,-.2559,-3.2859;5.426,3.7657,-.4438;5.7148,2.9256,.8039;-.7063,-3.1038,4.1224;-1.6172,-2.5009,2.9969;-3.3838,.6269,-1.0792;-3.3255,-.9363,-1.1694;-1.3711,-.0185,-.8891; -1602.42692590 2623.51748602 -4225.94441192 -7424.37579445 3198.43138253 -3194.87416312 1592.44723722 2.00626689 104.999569237590 104.999569237590 209.999138475180 -105.274369342717 -9.410704094588 -114.685073437304 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5670 -533.5345 -533.5196 -533.4630 -533.4385 -533.3373 -533.2643 -533.1211 -533.0814 -533.0663 -532.9929 -532.9763 -532.9206 -532.9190 -532.9182 -532.8199 -532.6938 -532.6288 -532.5581 -532.4934 -532.3620 -34.0620 -33.7425 -33.5966 -33.5736 -33.4971 -33.3114 -33.2936 -33.2163 -33.0915 -33.0302 -32.9421 -32.8978 -32.8520 -32.7816 -32.6719 -32.5802 -32.4014 -32.3505 -32.3098 -32.2053 -32.1473 -19.6400 -19.6041 -19.5867 -19.5480 -19.5107 -19.4446 -19.3871 -19.3420 -19.1338 -19.0880 -19.0319 -19.0018 -18.9434 -18.8987 -18.8181 -18.7235 -18.6906 -18.6414 -18.4879 -18.4007 -18.3310 -18.2709 -16.5285 -16.3967 -16.3288 -16.1983 -16.0662 -15.9974 -15.6399 -15.5815 -15.4600 -15.2729 -15.0500 -14.8910 -14.8476 -14.7351 -14.6603 -14.5383 -14.4740 -14.3540 -14.1903 -14.0445 -13.6503 -13.4219 -13.3013 -13.2511 -13.2196 -13.1366 -13.0678 -13.0629 -12.9660 -12.9409 -12.8798 -12.8416 -12.8078 -12.7471 -12.6778 -12.6164 -12.5588 -12.5003 -12.3983 -12.3829 -12.2498 -0.5952 0.1929 0.3424 0.5521 0.8037 1.1003 1.2235 1.3891 1.7932 1.9015 2.3775 2.6101 2.8775 2.8945 3.1618 3.3199 3.6256 3.9753 4.1479 4.2774 4.6514 5.1101 5.2518 5.3111 5.7430 5.8041 6.0126 6.1497 6.2909 6.3615 6.4762 6.5357 6.6533 6.7259 6.8232 6.8885 7.0976 7.1789 7.2315 7.3025 7.6522 8.1220 8.2684 17.9053 18.4095 18.5587 18.7014 18.8878 19.6654 19.7344 19.8679 20.1163 20.3450 20.5621 20.5985 20.7412 20.9225 20.9812 21.1091 21.3036 21.3978 21.5269 21.7332 21.8877 22.0078 22.1769 22.3907 22.4998 22.5154 22.6739 22.8716 23.0490 23.2687 23.2995 23.4590 23.5947 23.7364 23.8805 24.0174 24.1440 24.2563 24.3789 24.5444 24.6316 24.7125 24.9473 25.0243 25.2874 25.4012 25.5894 25.7639 25.8422 26.2413 26.5094 26.6302 26.8465 26.9124 27.0041 27.0160 27.4888 27.5860 27.7855 27.8387 28.2415 28.3611 28.5153 28.5315 28.7264 28.8486 28.8732 28.9923 29.1683 29.2416 29.3131 29.4904 29.6092 29.8223 29.9224 30.0380 30.1797 30.3921 30.5262 30.7236 30.8026 30.9062 31.0995 31.1527 31.2595 31.5189 31.7837 32.4653 32.5798 32.7182 32.9019 33.3041 33.6650 33.8616 34.3316 34.9087 35.0203 35.4053 35.4707 35.9514 36.1690 36.4398 36.8823 37.0954 37.2679 37.3391 43.6964 44.2809 44.3468 44.5262 44.6286 44.7238 44.9269 45.0399 45.1502 45.1816 45.2484 45.2553 45.3396 45.3602 45.4136 45.4422 45.4742 45.5072 45.5346 45.5731 45.5968 45.6501 45.6919 45.7067 45.7325 45.7505 45.7796 45.7849 45.8356 45.8466 45.8911 45.9130 45.9200 45.9398 45.9651 46.0001 46.0135 46.0565 46.0955 46.1193 46.1494 46.1680 46.2454 46.3022 46.3718 46.4272 46.5101 46.6269 46.6944 46.8344 47.0741 47.3780 47.5752 47.8331 48.0304 48.2210 48.2964 48.3708 48.7613 49.1317 49.3375 49.5415 49.9825 50.1240 50.2430 50.3831 50.5149 50.8045 50.8972 51.0835 51.1841 51.1975 51.2251 51.4524 51.5560 51.8012 51.9596 52.0946 52.4683 52.6157 52.7978 53.1673 53.7584 62.5117 64.6963 65.1904 65.5653 65.8565 65.9776 66.2754 66.3207 66.5317 66.8182 67.0163 67.1048 67.2118 67.3773 67.6551 68.0990 68.1586 68.5193 69.3472 69.6894 69.8689 70.1588 70.6889 70.8715 71.2201 71.3023 71.5828 71.6043 71.8367 71.9325 71.9853 72.2744 72.3916 72.7020 72.7685 72.9641 73.5143 73.7354 73.8614 74.0406 74.5783 76.8470 77.1713 684.2059 684.7424 684.8793 686.4668 686.9184 687.7413 688.3045 688.8366 689.8263 690.1516 691.6337 691.8999 692.3584 692.5328 692.9025 693.0838 693.4754 693.7288 694.3279 695.1437 696.2066 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.935057 -0.897825 -0.890624 -0.890948 -0.921166 -0.882327 -0.924884 -0.878970 -0.893098 -0.915305 -0.930083 -0.873311 -0.902354 -0.927204 -0.879722 -0.893577 -0.886612 -0.896402 -0.825541 -0.884710 -0.899609 0.472196 0.476283 0.462848 0.476017 0.473200 0.462153 0.494335 0.457963 0.451038 0.443203 0.467335 0.443745 0.469668 0.462509 0.442861 0.473475 0.448170 0.445821 0.461907 0.452592 0.457731 0.457229 0.466706 0.444537 0.497478 0.496762 0.463331 0.466311 0.465699 0.436094 0.444710 0.476020 0.443207 0.476643 0.457156 0.452715 0.446719 0.448087 0.443550 0.480444 0.463305 0.454417 0.453157 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9351 8.8978 8.8906 8.8909 8.9212 8.8823 8.9249 8.8790 8.8931 8.9153 8.9301 8.8733 8.9024 8.9272 8.8797 8.8936 8.8866 8.8964 8.8255 8.8847 8.8996 0.5278 0.5237 0.5372 0.5240 0.5268 0.5378 0.5057 0.5420 0.5490 0.5568 0.5327 0.5563 0.5303 0.5375 0.5571 0.5265 0.5518 0.5542 0.5381 0.5474 0.5423 0.5428 0.5333 0.5555 0.5025 0.5032 0.5367 0.5337 0.5343 0.5639 0.5553 0.5240 0.5568 0.5234 0.5428 0.5473 0.5533 0.5519 0.5565 0.5196 0.5367 0.5456 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9351 -0.8978 -0.8906 -0.8909 -0.9212 -0.8823 -0.9249 -0.8790 -0.8931 -0.9153 -0.9301 -0.8733 -0.9024 -0.9272 -0.8797 -0.8936 -0.8866 -0.8964 -0.8255 -0.8847 -0.8996 0.4722 0.4763 0.4628 0.4760 0.4732 0.4622 0.4943 0.4580 0.4510 0.4432 0.4673 0.4437 0.4697 0.4625 0.4429 0.4735 0.4482 0.4458 0.4619 0.4526 0.4577 0.4572 0.4667 0.4445 0.4975 0.4968 0.4633 0.4663 0.4657 0.4361 0.4447 0.4760 0.4432 0.4766 0.4572 0.4527 0.4467 0.4481 0.4435 0.4804 0.4633 0.4544 0.4532 1.6625 1.6734 1.6802 1.6858 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6562 1.6883 1.6685 1.6658 1.6573 1.6848 1.6848 1.6596 1.7085 1.6930 1.6791 0.7972 0.7974 0.8080 0.7983 0.7954 0.8054 0.7843 0.8097 0.8132 0.7869 0.8027 0.7868 0.8046 0.8033 0.7865 0.7974 0.8155 0.8160 0.8117 0.8147 0.8194 0.8125 0.7980 0.7861 0.7791 0.7804 0.8060 0.8071 0.8054 0.7922 0.7853 0.8003 0.7870 0.7948 0.8105 0.8043 0.7822 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 1.6625 1.6734 1.6802 1.6858 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6562 1.6883 1.6685 1.6658 1.6573 1.6848 1.6848 1.6596 1.7085 1.6930 1.6791 0.7972 0.7974 0.8080 0.7983 0.7954 0.8054 0.7843 0.8097 0.8132 0.7869 0.8027 0.7868 0.8046 0.8033 0.7865 0.7974 0.8155 0.8160 0.8117 0.8147 0.8194 0.8125 0.7980 0.7861 0.7791 0.7804 0.8060 0.8071 0.8054 0.7922 0.7853 0.8003 0.7870 0.7948 0.8105 0.8043 0.7822 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6306 0.6577 0.1474 0.1711 0.6779 0.6959 0.2480 0.2421 0.7057 0.6821 0.6171 0.7835 0.1339 0.1131 0.6576 0.6792 0.1634 0.1148 0.6224 0.7835 0.1399 0.1095 0.1694 0.6544 0.1199 0.6595 0.1195 0.7842 0.6426 0.1139 0.1761 0.7126 0.7224 0.6616 0.6970 0.2338 0.6509 0.1455 0.1510 0.6452 0.6774 0.7834 0.1043 0.5382 0.5406 0.5279 0.1618 0.1266 0.6459 0.6697 0.6638 0.7911 0.1750 0.1098 0.1481 0.7824 0.6053 0.1452 0.1006 0.7837 0.6197 0.1899 0.6949 0.7268 0.1354 0.7819 0.7808 0.1058 0.1517 0.7831 0.6146 0.6940 0.6979 0.1640 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031366432 -1602.245587122773 -2.44915 1.35831 -1.09084 1.49884 -0.58614 0.91270 1.57781 0.27242 1.85023 2.33373 5.93188 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5136,2.3596,.5033;2.6515,-1.4517,-1.8094;.9953,-3.6033,1.2878;-.0958,2.2659,-3.3631;-1.2184,1.5126,1.731;-3.3064,-2.6416,-.327;-.7011,-2.7753,-.6869;.1677,.0144,3.6055;-1.3338,3.5162,-1.4137;2.5416,.0761,2.015;-.5416,-.0826,-.3612;-3.3846,2.0713,.1299;2.8341,-2.0075,.6341;1.5714,1.0471,-1.5942;-3.1252,-2.3338,2.39;.313,-2.3518,-3.1441;.2762,3.6448,.9872;-1.1616,-.3057,-3.8328;5.0233,3.4092,.3487;-.6879,-2.5312,3.3515;-2.975,-.116,-1.5557;2.282,1.9397,-.3619;3.4013,2.7651,.4177;-.6752,2.32,1.6035;-.6205,2.7581,-2.675;-2.3529,-2.8332,-.5273;2.4308,-.501,-1.8761;2.1203,-2.692,.9249;1.9544,-1.8977,-2.3227;.4949,-3.3059,2.0663;.0519,2.8735,-4.091;-.8891,1.0641,2.5319;-3.8258,-3.35,-.7148;-.3741,-2.8205,-1.6146;.3623,-3.542,.5455;.2991,.2379,4.5299;-.1463,-.9193,3.5812;-.7448,3.6875,-.6626;-2.1311,3.1251,-1.0293;2.562,.9298,1.5335;1.7597,.0845,2.592;-.7314,.4301,.4573;-.5418,-1.8372,-.4363;-2.7923,1.8496,.874;-4.152,2.5145,.4972;2.7294,-1.1447,1.1889;2.7643,-1.8114,-.3822;.7898,.637,-1.1525;1.1858,1.543,-2.3453;-3.264,-2.4618,1.4291;-3.8733,-2.7377,2.8327;.3587,-2.954,-3.8904;-.2116,-1.5558,-3.4477;.3789,4.4686,1.4686;1.1846,3.2743,.8341;-.778,.5883,-3.7988;-1.9576,-.2559,-3.2859;5.4257,3.7646,-.4458;5.715,2.9256,.8041;-.7066,-3.1038,4.1225;-1.6174,-2.5012,2.9965;-3.3838,.6267,-1.0793;-3.3253,-.9365,-1.1694;-1.3711,-.0181,-.889; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.5288816174 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.451e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.076 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.5136,2.3596,.5033;2.6515,-1.4517,-1.8094;.9953,-3.6033,1.2878;-.0958,2.2659,-3.3631;-1.2184,1.5126,1.731;-3.3064,-2.6416,-.327;-.7011,-2.7753,-.6869;.1677,.0144,3.6055;-1.3338,3.5162,-1.4137;2.5416,.0761,2.015;-.5416,-.0826,-.3612;-3.3846,2.0713,.1299;2.8341,-2.0075,.6341;1.5714,1.0471,-1.5942;-3.1252,-2.3338,2.39;.313,-2.3518,-3.1441;.2762,3.6448,.9872;-1.1616,-.3057,-3.8328;5.0233,3.4092,.3487;-.6879,-2.5312,3.3515;-2.975,-.116,-1.5557;2.282,1.9397,-.3619;3.4013,2.7651,.4177;-.6752,2.32,1.6035;-.6205,2.7581,-2.675;-2.3529,-2.8332,-.5273;2.4308,-.501,-1.8761;2.1203,-2.692,.9249;1.9544,-1.8977,-2.3227;.4949,-3.3059,2.0663;.0519,2.8735,-4.091;-.8891,1.0641,2.5319;-3.8258,-3.35,-.7148;-.3741,-2.8205,-1.6146;.3623,-3.542,.5455;.2991,.2379,4.5299;-.1463,-.9193,3.5812;-.7448,3.6875,-.6626;-2.1311,3.1251,-1.0293;2.562,.9298,1.5335;1.7597,.0845,2.592;-.7314,.4301,.4573;-.5418,-1.8372,-.4363;-2.7923,1.8496,.874;-4.152,2.5145,.4972;2.7294,-1.1447,1.1889;2.7643,-1.8114,-.3822;.7898,.637,-1.1525;1.1858,1.543,-2.3453;-3.264,-2.4618,1.4291;-3.8733,-2.7377,2.8327;.3587,-2.954,-3.8904;-.2116,-1.5558,-3.4477;.3789,4.4686,1.4686;1.1846,3.2743,.8341;-.778,.5883,-3.7988;-1.9576,-.2559,-3.2859;5.4257,3.7646,-.4458;5.715,2.9256,.8041;-.7066,-3.1038,4.1225;-1.6174,-2.5012,2.9965;-3.3838,.6267,-1.0793;-3.3253,-.9365,-1.1694;-1.3711,-.0181,-.889; -1602.42693682 2623.52888162 -4225.95581844 -7424.39947921 3198.44366077 -3194.87133955 1592.44440273 2.00626869 104.999567891390 104.999567891390 209.999135782780 -105.273993629019 -9.410678730834 -114.684672359853 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5661 -533.5330 -533.5199 -533.4649 -533.4378 -533.3369 -533.2648 -533.1190 -533.0810 -533.0642 -532.9929 -532.9765 -532.9205 -532.9199 -532.9198 -532.8210 -532.6950 -532.6296 -532.5581 -532.4956 -532.3624 -34.0624 -33.7414 -33.5958 -33.5686 -33.4937 -33.3104 -33.2931 -33.2161 -33.0919 -33.0303 -32.9410 -32.8985 -32.8520 -32.7811 -32.6719 -32.5807 -32.4012 -32.3519 -32.3105 -32.2059 -32.1479 -19.6385 -19.6044 -19.5857 -19.5482 -19.5105 -19.4445 -19.3869 -19.3360 -19.1333 -19.0873 -19.0319 -19.0015 -18.9434 -18.8992 -18.8179 -18.7242 -18.6907 -18.6415 -18.4881 -18.4022 -18.3315 -18.2713 -16.5288 -16.3964 -16.3279 -16.1979 -16.0659 -15.9975 -15.6398 -15.5811 -15.4592 -15.2719 -15.0494 -14.8900 -14.8479 -14.7351 -14.6602 -14.5386 -14.4742 -14.3531 -14.1912 -14.0450 -13.6510 -13.4225 -13.2999 -13.2488 -13.2180 -13.1359 -13.0676 -13.0624 -12.9650 -12.9393 -12.8800 -12.8421 -12.8093 -12.7475 -12.6776 -12.6178 -12.5592 -12.5010 -12.3989 -12.3847 -12.2501 -0.5950 0.1925 0.3419 0.5486 0.8033 1.0997 1.2236 1.3888 1.7936 1.9012 2.3778 2.6096 2.8722 2.8935 3.1609 3.3184 3.6254 3.9751 4.1475 4.2771 4.6526 5.1097 5.2520 5.3116 5.7438 5.8030 6.0132 6.1494 6.2915 6.3621 6.4775 6.5365 6.6531 6.7252 6.8238 6.8892 7.0967 7.1790 7.2309 7.3009 7.6513 8.1214 8.2677 17.9052 18.4087 18.5576 18.7003 18.8877 19.6646 19.7353 19.8680 20.1161 20.3439 20.5619 20.5989 20.7417 20.9221 20.9817 21.1091 21.3038 21.3975 21.5268 21.7331 21.8877 22.0077 22.1762 22.3903 22.4991 22.5149 22.6732 22.8726 23.0496 23.2617 23.2945 23.4581 23.5949 23.7342 23.8794 24.0172 24.1447 24.2532 24.3783 24.5431 24.6313 24.7132 24.9474 25.0238 25.2868 25.4013 25.5891 25.7634 25.8415 26.2405 26.5091 26.6271 26.8475 26.9142 27.0039 27.0160 27.4872 27.5879 27.7848 27.8364 28.2415 28.3573 28.5126 28.5313 28.7262 28.8484 28.8741 28.9910 29.1671 29.2410 29.3131 29.4901 29.6092 29.8221 29.9227 30.0400 30.1798 30.3904 30.5276 30.7235 30.8028 30.9056 31.0999 31.1555 31.2621 31.5191 31.7846 32.4647 32.5810 32.7207 32.9022 33.3048 33.6645 33.8619 34.3322 34.9091 35.0184 35.4054 35.4702 35.9497 36.1692 36.4416 36.8817 37.0951 37.2678 37.3387 43.6963 44.2808 44.3476 44.5267 44.6288 44.7234 44.9272 45.0423 45.1496 45.1826 45.2499 45.2557 45.3395 45.3607 45.4142 45.4428 45.4742 45.5080 45.5380 45.5731 45.5967 45.6532 45.6923 45.7069 45.7331 45.7522 45.7801 45.7850 45.8362 45.8466 45.8919 45.9132 45.9192 45.9374 45.9648 46.0002 46.0130 46.0561 46.0959 46.1189 46.1491 46.1676 46.2452 46.3020 46.3714 46.4253 46.5090 46.6266 46.6939 46.8344 47.0736 47.3790 47.5746 47.8327 48.0297 48.2205 48.2961 48.3707 48.7609 49.1329 49.3372 49.5407 49.9819 50.1244 50.2427 50.3832 50.5150 50.8041 50.8963 51.0824 51.1835 51.1971 51.2247 51.4510 51.5557 51.8017 51.9581 52.0936 52.4679 52.6164 52.7978 53.1666 53.7577 62.4888 64.6976 65.1911 65.5653 65.8561 65.9788 66.2750 66.3198 66.5308 66.8174 67.0156 67.1036 67.2120 67.3770 67.6541 68.1016 68.1552 68.5196 69.3460 69.6591 69.8709 70.1578 70.6907 70.8700 71.2215 71.2985 71.5824 71.6040 71.8395 71.9341 71.9845 72.2728 72.3979 72.6906 72.7707 72.9642 73.5142 73.7437 73.8600 74.0367 74.5776 76.8472 77.1694 684.2058 684.7372 684.8806 686.4664 686.9173 687.7406 688.3025 688.8383 689.8270 690.1513 691.6341 691.9002 692.3572 692.5347 692.9012 693.0851 693.4749 693.7298 694.3283 695.1443 696.2067 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.934994 -0.897808 -0.890596 -0.890948 -0.921240 -0.882321 -0.924883 -0.878979 -0.893048 -0.915291 -0.930114 -0.873348 -0.902351 -0.927178 -0.879653 -0.893575 -0.886651 -0.896400 -0.825492 -0.884754 -0.899626 0.472106 0.476245 0.462906 0.475993 0.473192 0.462192 0.494318 0.457966 0.450984 0.443210 0.467472 0.443731 0.469663 0.462537 0.442854 0.473505 0.448058 0.445828 0.461979 0.452497 0.457756 0.457260 0.466720 0.444541 0.497462 0.496756 0.463315 0.466281 0.465696 0.436068 0.444704 0.476029 0.443253 0.476581 0.457161 0.452715 0.446703 0.448081 0.443542 0.480469 0.463328 0.454422 0.453171 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9350 8.8978 8.8906 8.8909 8.9212 8.8823 8.9249 8.8790 8.8930 8.9153 8.9301 8.8733 8.9024 8.9272 8.8797 8.8936 8.8867 8.8964 8.8255 8.8848 8.8996 0.5279 0.5238 0.5371 0.5240 0.5268 0.5378 0.5057 0.5420 0.5490 0.5568 0.5325 0.5563 0.5303 0.5375 0.5571 0.5265 0.5519 0.5542 0.5380 0.5475 0.5422 0.5427 0.5333 0.5555 0.5025 0.5032 0.5367 0.5337 0.5343 0.5639 0.5553 0.5240 0.5567 0.5234 0.5428 0.5473 0.5533 0.5519 0.5565 0.5195 0.5367 0.5456 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9350 -0.8978 -0.8906 -0.8909 -0.9212 -0.8823 -0.9249 -0.8790 -0.8930 -0.9153 -0.9301 -0.8733 -0.9024 -0.9272 -0.8797 -0.8936 -0.8867 -0.8964 -0.8255 -0.8848 -0.8996 0.4721 0.4762 0.4629 0.4760 0.4732 0.4622 0.4943 0.4580 0.4510 0.4432 0.4675 0.4437 0.4697 0.4625 0.4429 0.4735 0.4481 0.4458 0.4620 0.4525 0.4578 0.4573 0.4667 0.4445 0.4975 0.4968 0.4633 0.4663 0.4657 0.4361 0.4447 0.4760 0.4433 0.4766 0.4572 0.4527 0.4467 0.4481 0.4435 0.4805 0.4633 0.4544 0.4532 1.6626 1.6735 1.6802 1.6857 1.6662 1.6918 1.6687 1.6948 1.6525 1.6397 1.6561 1.6883 1.6685 1.6658 1.6574 1.6848 1.6848 1.6596 1.7085 1.6929 1.6790 0.7973 0.7975 0.8080 0.7983 0.7954 0.8054 0.7843 0.8097 0.8133 0.7868 0.8026 0.7868 0.8046 0.8033 0.7865 0.7974 0.8156 0.8160 0.8116 0.8148 0.8194 0.8125 0.7980 0.7861 0.7791 0.7804 0.8060 0.8071 0.8054 0.7922 0.7853 0.8003 0.7869 0.7949 0.8105 0.8043 0.7823 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 1.6626 1.6735 1.6802 1.6857 1.6662 1.6918 1.6687 1.6948 1.6525 1.6397 1.6561 1.6883 1.6685 1.6658 1.6574 1.6848 1.6848 1.6596 1.7085 1.6929 1.6790 0.7973 0.7975 0.8080 0.7983 0.7954 0.8054 0.7843 0.8097 0.8133 0.7868 0.8026 0.7868 0.8046 0.8033 0.7865 0.7974 0.8156 0.8160 0.8116 0.8148 0.8194 0.8125 0.7980 0.7861 0.7791 0.7804 0.8060 0.8071 0.8054 0.7922 0.7853 0.8003 0.7869 0.7949 0.8105 0.8043 0.7823 0.7809 0.7853 0.7933 0.8020 0.8110 0.8230 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6306 0.6578 0.1473 0.1712 0.6779 0.6959 0.2481 0.2422 0.7057 0.6821 0.6171 0.7835 0.1339 0.1131 0.6576 0.6791 0.1634 0.1149 0.6224 0.7835 0.1398 0.1095 0.1694 0.6543 0.1200 0.6595 0.1195 0.7842 0.6426 0.1139 0.1761 0.7127 0.7224 0.6616 0.6971 0.2338 0.6508 0.1455 0.1510 0.6452 0.6773 0.7834 0.1043 0.5382 0.5407 0.5278 0.1618 0.1265 0.6459 0.6697 0.6639 0.7911 0.1750 0.1098 0.1482 0.7824 0.6053 0.1451 0.1007 0.7837 0.6197 0.1900 0.6949 0.7268 0.1355 0.7819 0.7808 0.1058 0.1516 0.7831 0.6145 0.6940 0.6979 0.1640 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031367086 -1602.245593877616 -2.44469 1.35734 -1.08735 1.50124 -0.58686 0.91438 1.57237 0.27327 1.84564 2.32912 5.92015 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.513,2.3591,.5032;2.6529,-1.4513,-1.8088;.9951,-3.6042,1.287;-.0953,2.2661,-3.3623;-1.2186,1.5133,1.7312;-3.3055,-2.6415,-.327;-.7003,-2.7745,-.687;.165,.0146,3.6057;-1.334,3.5157,-1.413;2.5405,.076,2.0157;-.5414,-.0822,-.3605;-3.3844,2.0714,.1299;2.8334,-2.0079,.6344;1.5716,1.0461,-1.5942;-3.1263,-2.3346,2.3908;.3141,-2.351,-3.1437;.2763,3.6457,.9878;-1.1606,-.3054,-3.8326;5.0225,3.4088,.3442;-.6888,-2.5313,3.3515;-2.9741,-.1163,-1.5555;2.2788,1.9429,-.3631;3.4006,2.7646,.4165;-.6756,2.3209,1.6038;-.6207,2.7574,-2.674;-2.3521,-2.8326,-.5276;2.4319,-.5007,-1.876;2.1198,-2.6922,.9262;1.9565,-1.8974,-2.3231;.4947,-3.3071,2.0656;.052,2.8744,-4.0899;-.8896,1.0651,2.5324;-3.8248,-3.3495,-.7157;-.3728,-2.8195,-1.6146;.3623,-3.5417,.5445;.297,.2377,4.53;-.1437,-.9209,3.5808;-.7451,3.6879,-.662;-2.1311,3.1245,-1.0285;2.5608,.9298,1.5345;1.7586,.0841,2.5926;-.7308,.4311,.4577;-.541,-1.8365,-.4359;-2.7921,1.85,.8741;-4.1516,2.5152,.497;2.7304,-1.1457,1.19;2.762,-1.8113,-.3818;.7898,.6368,-1.1522;1.1863,1.5424,-2.3452;-3.2648,-2.4615,1.4297;-3.8743,-2.7394,2.8329;.3597,-2.9535,-3.8897;-.2106,-1.5551,-3.4476;.3793,4.4693,1.4693;1.1845,3.2742,.8356;-.7774,.5887,-3.7988;-1.9567,-.2558,-3.2858;5.4247,3.7588,-.4536;5.7147,2.9269,.803;-.7074,-3.1037,4.1226;-1.6178,-2.5026,2.9956;-3.3833,.6266,-1.0797;-3.3244,-.9367,-1.1689;-1.3708,-.0174,-.8884; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.6164029681 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.453e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.074 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.513,2.3591,.5032;2.6529,-1.4513,-1.8088;.9951,-3.6042,1.287;-.0953,2.2661,-3.3623;-1.2186,1.5133,1.7312;-3.3055,-2.6415,-.327;-.7003,-2.7745,-.687;.165,.0146,3.6057;-1.334,3.5157,-1.413;2.5405,.076,2.0157;-.5414,-.0822,-.3605;-3.3844,2.0714,.1299;2.8334,-2.0079,.6344;1.5716,1.0461,-1.5942;-3.1263,-2.3346,2.3908;.3141,-2.351,-3.1437;.2763,3.6457,.9878;-1.1606,-.3054,-3.8326;5.0225,3.4088,.3442;-.6888,-2.5313,3.3515;-2.9741,-.1163,-1.5555;2.2788,1.9429,-.3631;3.4006,2.7646,.4165;-.6756,2.3209,1.6038;-.6207,2.7574,-2.674;-2.3521,-2.8326,-.5276;2.4319,-.5007,-1.876;2.1198,-2.6922,.9262;1.9565,-1.8974,-2.3231;.4947,-3.3071,2.0656;.052,2.8744,-4.0899;-.8896,1.0651,2.5324;-3.8248,-3.3495,-.7157;-.3728,-2.8195,-1.6146;.3623,-3.5417,.5445;.297,.2377,4.53;-.1437,-.9209,3.5808;-.7451,3.6879,-.662;-2.1311,3.1245,-1.0285;2.5608,.9298,1.5345;1.7586,.0841,2.5926;-.7308,.4311,.4577;-.541,-1.8365,-.4359;-2.7921,1.85,.8741;-4.1516,2.5152,.497;2.7304,-1.1457,1.19;2.762,-1.8113,-.3818;.7898,.6368,-1.1522;1.1863,1.5424,-2.3452;-3.2648,-2.4615,1.4297;-3.8743,-2.7394,2.8329;.3597,-2.9535,-3.8897;-.2106,-1.5551,-3.4476;.3793,4.4693,1.4693;1.1845,3.2742,.8356;-.7774,.5887,-3.7988;-1.9567,-.2558,-3.2858;5.4247,3.7588,-.4536;5.7147,2.9269,.803;-.7074,-3.1037,4.1226;-1.6178,-2.5026,2.9956;-3.3833,.6266,-1.0797;-3.3244,-.9367,-1.1689;-1.3708,-.0174,-.8884; -1602.42695718 2623.61640297 -4226.04336015 -7424.57525454 3198.53189439 -3194.86666130 1592.43970412 2.00627167 104.999567543767 104.999567543767 209.999135087534 -105.273437546513 -9.410666220281 -114.684103766794 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5654 -533.5312 -533.5196 -533.4606 -533.4374 -533.3370 -533.2664 -533.1173 -533.0811 -533.0633 -532.9926 -532.9765 -532.9214 -532.9209 -532.9188 -532.8218 -532.6974 -532.6286 -532.5577 -532.4968 -532.3637 -34.0623 -33.7402 -33.5953 -33.5613 -33.4883 -33.3092 -33.2923 -33.2162 -33.0925 -33.0305 -32.9402 -32.8983 -32.8525 -32.7811 -32.6714 -32.5816 -32.4011 -32.3527 -32.3102 -32.2060 -32.1487 -19.6367 -19.6048 -19.5845 -19.5476 -19.5107 -19.4439 -19.3875 -19.3256 -19.1322 -19.0860 -19.0324 -19.0015 -18.9436 -18.8980 -18.8181 -18.7244 -18.6903 -18.6422 -18.4890 -18.4035 -18.3315 -18.2722 -16.5294 -16.3969 -16.3260 -16.1978 -16.0661 -15.9980 -15.6401 -15.5808 -15.4573 -15.2711 -15.0492 -14.8885 -14.8478 -14.7345 -14.6605 -14.5391 -14.4747 -14.3516 -14.1914 -14.0452 -13.6515 -13.4237 -13.2990 -13.2460 -13.2140 -13.1355 -13.0678 -13.0630 -12.9646 -12.9381 -12.8788 -12.8408 -12.8106 -12.7478 -12.6781 -12.6195 -12.5576 -12.5023 -12.3995 -12.3858 -12.2512 -0.5948 0.1919 0.3412 0.5450 0.8029 1.0987 1.2235 1.3885 1.7935 1.9015 2.3781 2.6095 2.8653 2.8935 3.1598 3.3186 3.6260 3.9743 4.1470 4.2756 4.6537 5.1093 5.2518 5.3125 5.7443 5.8026 6.0135 6.1484 6.2920 6.3628 6.4788 6.5373 6.6533 6.7249 6.8243 6.8912 7.0960 7.1787 7.2296 7.3005 7.6510 8.1211 8.2677 17.9046 18.4036 18.5557 18.6981 18.8875 19.6611 19.7351 19.8656 20.1150 20.3427 20.5619 20.6012 20.7427 20.9213 20.9814 21.1094 21.3027 21.3962 21.5261 21.7323 21.8874 22.0076 22.1800 22.3901 22.4993 22.5140 22.6722 22.8721 23.0498 23.2491 23.2917 23.4558 23.5947 23.7310 23.8787 24.0160 24.1452 24.2502 24.3775 24.5427 24.6290 24.7144 24.9465 25.0223 25.2848 25.4011 25.5901 25.7637 25.8420 26.2400 26.5082 26.6271 26.8481 26.9166 27.0032 27.0161 27.4861 27.5899 27.7844 27.8352 28.2412 28.3544 28.5070 28.5334 28.7272 28.8478 28.8753 28.9884 29.1655 29.2426 29.3119 29.4905 29.6104 29.8210 29.9218 30.0395 30.1808 30.3908 30.5281 30.7228 30.8051 30.9065 31.1006 31.1576 31.2637 31.5198 31.7876 32.4626 32.5808 32.7230 32.9017 33.3105 33.6650 33.8609 34.3319 34.9089 35.0134 35.4046 35.4716 35.9533 36.1686 36.4411 36.8824 37.0907 37.2698 37.3382 43.7003 44.2802 44.3466 44.5285 44.6289 44.7233 44.9295 45.0456 45.1489 45.1832 45.2511 45.2568 45.3395 45.3609 45.4150 45.4409 45.4738 45.5068 45.5448 45.5733 45.5959 45.6577 45.6912 45.7069 45.7345 45.7527 45.7806 45.7851 45.8376 45.8464 45.8937 45.9139 45.9184 45.9378 45.9647 46.0013 46.0126 46.0558 46.0957 46.1196 46.1495 46.1677 46.2449 46.3010 46.3715 46.4243 46.5078 46.6265 46.6941 46.8342 47.0719 47.3787 47.5751 47.8313 48.0283 48.2195 48.2946 48.3722 48.7594 49.1330 49.3383 49.5426 49.9801 50.1247 50.2433 50.3825 50.5139 50.8047 50.8979 51.0782 51.1834 51.1959 51.2245 51.4484 51.5563 51.8034 51.9550 52.0941 52.4672 52.6176 52.7955 53.1629 53.7555 62.4613 64.6992 65.1914 65.5666 65.8565 65.9793 66.2737 66.3176 66.5285 66.8158 67.0160 67.1018 67.2124 67.3773 67.6539 68.1019 68.1511 68.5220 69.3483 69.6236 69.8717 70.1478 70.6900 70.8649 71.2197 71.2939 71.5793 71.6043 71.8401 71.9368 71.9866 72.2737 72.4020 72.6935 72.7701 72.9637 73.5144 73.7532 73.8590 74.0400 74.5830 76.8486 77.1657 684.2062 684.7350 684.8807 686.4663 686.9164 687.7391 688.3035 688.8416 689.8283 690.1492 691.6350 691.8996 692.3555 692.5362 692.8982 693.0867 693.4754 693.7325 694.3289 695.1480 696.2072 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.934985 -0.897652 -0.890492 -0.890964 -0.921293 -0.882333 -0.924948 -0.879007 -0.893098 -0.915360 -0.930169 -0.873391 -0.902370 -0.927113 -0.879540 -0.893586 -0.886691 -0.896403 -0.825240 -0.884798 -0.899637 0.472002 0.476179 0.462851 0.475967 0.473208 0.462328 0.494281 0.457929 0.450856 0.443224 0.467653 0.443723 0.469686 0.462597 0.442814 0.473563 0.448045 0.445849 0.462095 0.452283 0.457789 0.457322 0.466747 0.444554 0.497568 0.496658 0.463329 0.466244 0.465675 0.436066 0.444672 0.476066 0.443284 0.476493 0.457172 0.452717 0.446603 0.447987 0.443523 0.480503 0.463330 0.454448 0.453186 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9350 8.8977 8.8905 8.8910 8.9213 8.8823 8.9249 8.8790 8.8931 8.9154 8.9302 8.8734 8.9024 8.9271 8.8795 8.8936 8.8867 8.8964 8.8252 8.8848 8.8996 0.5280 0.5238 0.5371 0.5240 0.5268 0.5377 0.5057 0.5421 0.5491 0.5568 0.5323 0.5563 0.5303 0.5374 0.5572 0.5264 0.5520 0.5542 0.5379 0.5477 0.5422 0.5427 0.5333 0.5554 0.5024 0.5033 0.5367 0.5338 0.5343 0.5639 0.5553 0.5239 0.5567 0.5235 0.5428 0.5473 0.5534 0.5520 0.5565 0.5195 0.5367 0.5456 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9350 -0.8977 -0.8905 -0.8910 -0.9213 -0.8823 -0.9249 -0.8790 -0.8931 -0.9154 -0.9302 -0.8734 -0.9024 -0.9271 -0.8795 -0.8936 -0.8867 -0.8964 -0.8252 -0.8848 -0.8996 0.4720 0.4762 0.4629 0.4760 0.4732 0.4623 0.4943 0.4579 0.4509 0.4432 0.4677 0.4437 0.4697 0.4626 0.4428 0.4736 0.4480 0.4458 0.4621 0.4523 0.4578 0.4573 0.4667 0.4446 0.4976 0.4967 0.4633 0.4662 0.4657 0.4361 0.4447 0.4761 0.4433 0.4765 0.4572 0.4527 0.4466 0.4480 0.4435 0.4805 0.4633 0.4544 0.4532 1.6625 1.6737 1.6803 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6396 1.6561 1.6883 1.6684 1.6659 1.6575 1.6848 1.6847 1.6596 1.7087 1.6928 1.6791 0.7974 0.7976 0.8080 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7973 0.8156 0.8160 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7791 0.7805 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8020 0.8110 0.8230 1.6625 1.6737 1.6803 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6396 1.6561 1.6883 1.6684 1.6659 1.6575 1.6848 1.6847 1.6596 1.7087 1.6928 1.6791 0.7974 0.7976 0.8080 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7973 0.8156 0.8160 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7791 0.7805 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8020 0.8110 0.8230 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6306 0.6578 0.1471 0.1713 0.6778 0.6960 0.2484 0.2423 0.7059 0.6819 0.6170 0.7835 0.1338 0.1131 0.6576 0.6789 0.1635 0.1150 0.6224 0.7835 0.1396 0.1097 0.1694 0.6542 0.1202 0.6594 0.1195 0.7842 0.6425 0.1139 0.1761 0.7127 0.7222 0.6616 0.6972 0.2334 0.6507 0.1455 0.1511 0.6451 0.6772 0.7834 0.1042 0.5380 0.5410 0.5275 0.1620 0.1265 0.6458 0.6697 0.6640 0.7911 0.1750 0.1098 0.1483 0.7824 0.6052 0.1451 0.1006 0.7837 0.6197 0.1900 0.6949 0.7267 0.1356 0.7820 0.7809 0.1057 0.1516 0.7831 0.6145 0.6941 0.6978 0.1641 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031369498 -1602.245593522586 -2.44216 1.35566 -1.08650 1.50160 -0.58867 0.91293 1.57039 0.27216 1.84255 2.32571 5.91149 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.512,2.3593,.5036;2.6538,-1.451,-1.8082;.995,-3.6048,1.2863;-.0953,2.2665,-3.3617;-1.2188,1.5135,1.7316;-3.3047,-2.6411,-.3271;-.6994,-2.7738,-.6871;.1637,.0143,3.6059;-1.3341,3.5154,-1.4121;2.5399,.0761,2.0167;-.5411,-.0818,-.36;-3.3843,2.0714,.1301;2.8331,-2.008,.6347;1.5716,1.0458,-1.5943;-3.1272,-2.3354,2.3912;.3151,-2.3503,-3.1434;.2759,3.6462,.9898;-1.1597,-.3052,-3.8325;5.0218,3.4082,.34;-.6892,-2.5316,3.3512;-2.9733,-.1164,-1.5554;2.2789,1.9407,-.3618;3.3997,2.7645,.4164;-.6761,2.3215,1.6049;-.6203,2.7579,-2.6731;-2.3511,-2.832,-.5277;2.4323,-.5004,-1.8751;2.1193,-2.6928,.9253;1.9575,-1.8973,-2.3223;.4948,-3.3079,2.0651;.0521,2.875,-4.089;-.8901,1.065,2.5328;-3.8238,-3.3489,-.7165;-.3718,-2.8185,-1.6147;.3622,-3.5416,.5438;.2949,.2371,4.5304;-.1459,-.9209,3.5805;-.7452,3.6879,-.6612;-2.1311,3.1238,-1.0274;2.5607,.9296,1.5351;1.7577,.0845,2.5932;-.7304,.4319,.4581;-.5404,-1.8358,-.4356;-2.7918,1.8506,.8744;-4.1512,2.5159,.4968;2.729,-1.146,1.1901;2.7636,-1.8111,-.3817;.7898,.6366,-1.1522;1.1861,1.5426,-2.345;-3.2651,-2.4624,1.4301;-3.8751,-2.741,2.8328;.3604,-2.953,-3.8894;-.2096,-1.5543,-3.4474;.3803,4.4701,1.4705;1.1839,3.2766,.8314;-.7767,.589,-3.7987;-1.9557,-.2558,-3.2856;5.4236,3.7527,-.4604;5.7139,2.9283,.8006;-.7073,-3.1036,4.1227;-1.6187,-2.5028,2.9964;-3.383,.6263,-1.0798;-3.3234,-.9369,-1.1687;-1.3707,-.017,-.8877; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.6881818593 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.454e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.076 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.512,2.3593,.5036;2.6538,-1.451,-1.8082;.995,-3.6048,1.2863;-.0953,2.2665,-3.3617;-1.2188,1.5135,1.7316;-3.3047,-2.6411,-.3271;-.6994,-2.7738,-.6871;.1637,.0143,3.6059;-1.3341,3.5154,-1.4121;2.5399,.0761,2.0167;-.5411,-.0818,-.36;-3.3843,2.0714,.1301;2.8331,-2.008,.6347;1.5716,1.0458,-1.5943;-3.1272,-2.3354,2.3912;.3151,-2.3503,-3.1434;.2759,3.6462,.9898;-1.1597,-.3052,-3.8325;5.0218,3.4082,.34;-.6892,-2.5316,3.3512;-2.9733,-.1164,-1.5554;2.2789,1.9407,-.3618;3.3997,2.7645,.4164;-.6761,2.3215,1.6049;-.6203,2.7579,-2.6731;-2.3511,-2.832,-.5277;2.4323,-.5004,-1.8751;2.1193,-2.6928,.9253;1.9575,-1.8973,-2.3223;.4948,-3.3079,2.0651;.0521,2.875,-4.089;-.8901,1.065,2.5328;-3.8238,-3.3489,-.7165;-.3718,-2.8185,-1.6147;.3622,-3.5416,.5438;.2949,.2371,4.5304;-.1459,-.9209,3.5805;-.7452,3.6879,-.6612;-2.1311,3.1238,-1.0274;2.5607,.9296,1.5351;1.7577,.0845,2.5932;-.7304,.4319,.4581;-.5404,-1.8358,-.4356;-2.7918,1.8506,.8744;-4.1512,2.5159,.4968;2.729,-1.146,1.1901;2.7636,-1.8111,-.3817;.7898,.6366,-1.1522;1.1861,1.5426,-2.345;-3.2651,-2.4624,1.4301;-3.8751,-2.741,2.8328;.3604,-2.953,-3.8894;-.2096,-1.5543,-3.4474;.3803,4.4701,1.4705;1.1839,3.2766,.8314;-.7767,.589,-3.7987;-1.9557,-.2558,-3.2856;5.4236,3.7527,-.4604;5.7139,2.9283,.8006;-.7073,-3.1036,4.1227;-1.6187,-2.5028,2.9964;-3.383,.6263,-1.0798;-3.3234,-.9369,-1.1687;-1.3707,-.017,-.8877; -1602.42696842 2623.68818186 -4226.11515028 -7424.71569015 3198.60053987 -3194.86767155 1592.44070313 2.00627104 104.999567964742 104.999567964742 209.999135929484 -105.273536245093 -9.410695283485 -114.684231528577 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5653 -533.5301 -533.5200 -533.4630 -533.4380 -533.3369 -533.2645 -533.1178 -533.0820 -533.0622 -532.9928 -532.9777 -532.9225 -532.9219 -532.9194 -532.8235 -532.6982 -532.6274 -532.5606 -532.4979 -532.3650 -34.0626 -33.7400 -33.5958 -33.5627 -33.4893 -33.3086 -33.2920 -33.2167 -33.0934 -33.0311 -32.9408 -32.8990 -32.8533 -32.7818 -32.6713 -32.5820 -32.4017 -32.3535 -32.3102 -32.2073 -32.1499 -19.6365 -19.6048 -19.5846 -19.5489 -19.5103 -19.4433 -19.3864 -19.3272 -19.1329 -19.0869 -19.0328 -19.0025 -18.9444 -18.8988 -18.8187 -18.7255 -18.6896 -18.6420 -18.4896 -18.4041 -18.3335 -18.2735 -16.5297 -16.3974 -16.3272 -16.1981 -16.0662 -15.9991 -15.6404 -15.5812 -15.4585 -15.2707 -15.0493 -14.8892 -14.8490 -14.7355 -14.6608 -14.5387 -14.4756 -14.3521 -14.1924 -14.0461 -13.6524 -13.4225 -13.2994 -13.2464 -13.2149 -13.1348 -13.0682 -13.0614 -12.9642 -12.9383 -12.8803 -12.8422 -12.8113 -12.7490 -12.6787 -12.6202 -12.5570 -12.5029 -12.4014 -12.3871 -12.2525 -0.5947 0.1918 0.3416 0.5452 0.8024 1.0993 1.2234 1.3882 1.7931 1.9009 2.3780 2.6092 2.8659 2.8943 3.1599 3.3183 3.6255 3.9739 4.1472 4.2753 4.6535 5.1090 5.2515 5.3125 5.7444 5.8016 6.0147 6.1472 6.2927 6.3640 6.4800 6.5376 6.6527 6.7243 6.8246 6.8918 7.0962 7.1782 7.2302 7.2998 7.6508 8.1211 8.2663 17.9028 18.4063 18.5558 18.6971 18.8876 19.6603 19.7349 19.8643 20.1143 20.3405 20.5600 20.6004 20.7438 20.9204 20.9806 21.1082 21.3029 21.3963 21.5255 21.7318 21.8866 22.0070 22.1792 22.3902 22.4981 22.5131 22.6718 22.8728 23.0507 23.2521 23.2930 23.4545 23.5946 23.7329 23.8794 24.0146 24.1460 24.2512 24.3768 24.5410 24.6294 24.7145 24.9462 25.0220 25.2843 25.4018 25.5894 25.7636 25.8406 26.2393 26.5077 26.6233 26.8491 26.9183 27.0029 27.0162 27.4846 27.5910 27.7849 27.8343 28.2404 28.3552 28.5091 28.5341 28.7274 28.8478 28.8748 28.9881 29.1663 29.2426 29.3117 29.4883 29.6095 29.8210 29.9227 30.0417 30.1794 30.3887 30.5287 30.7215 30.8047 30.9059 31.1005 31.1596 31.2659 31.5194 31.7884 32.4633 32.5815 32.7222 32.9034 33.3108 33.6655 33.8601 34.3380 34.9095 35.0132 35.4062 35.4701 35.9475 36.1685 36.4428 36.8818 37.0928 37.2685 37.3386 43.6994 44.2802 44.3474 44.5280 44.6285 44.7237 44.9275 45.0447 45.1490 45.1831 45.2510 45.2564 45.3396 45.3605 45.4161 45.4425 45.4731 45.5088 45.5429 45.5723 45.5956 45.6554 45.6909 45.7066 45.7338 45.7534 45.7793 45.7846 45.8371 45.8456 45.8923 45.9128 45.9173 45.9355 45.9641 46.0000 46.0126 46.0549 46.0963 46.1181 46.1499 46.1671 46.2454 46.3007 46.3703 46.4231 46.5071 46.6259 46.6930 46.8338 47.0712 47.3793 47.5732 47.8316 48.0286 48.2199 48.2939 48.3729 48.7594 49.1311 49.3372 49.5411 49.9801 50.1243 50.2418 50.3839 50.5141 50.8043 50.8971 51.0801 51.1829 51.1935 51.2246 51.4484 51.5551 51.8021 51.9541 52.0931 52.4661 52.6194 52.7935 53.1606 53.7530 62.4641 64.7009 65.1905 65.5662 65.8568 65.9783 66.2742 66.3175 66.5272 66.8168 67.0163 67.1018 67.2126 67.3774 67.6549 68.1037 68.1511 68.5225 69.3508 69.6301 69.8739 70.1588 70.6899 70.8642 71.2248 71.2951 71.5802 71.6041 71.8397 71.9372 71.9844 72.2740 72.4103 72.6768 72.7722 72.9656 73.5171 73.7497 73.8612 74.0375 74.5852 76.8538 77.1604 684.2070 684.7348 684.8805 686.4673 686.9154 687.7393 688.3022 688.8445 689.8295 690.1487 691.6362 691.8996 692.3552 692.5365 692.8975 693.0882 693.4765 693.7339 694.3302 695.1499 696.2065 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.934931 -0.897704 -0.890464 -0.890980 -0.921375 -0.882319 -0.925009 -0.879014 -0.893107 -0.915243 -0.930243 -0.873418 -0.902425 -0.927177 -0.879493 -0.893612 -0.886698 -0.896396 -0.825248 -0.884768 -0.899644 0.471907 0.476115 0.462983 0.475976 0.473210 0.462354 0.494307 0.457959 0.450863 0.443226 0.467683 0.443718 0.469703 0.462653 0.442808 0.473537 0.447910 0.445894 0.462017 0.452310 0.457828 0.457345 0.466760 0.444561 0.497451 0.496747 0.463359 0.466263 0.465665 0.436075 0.444687 0.476082 0.443311 0.476462 0.457205 0.452725 0.446597 0.447994 0.443504 0.480477 0.463354 0.454475 0.453206 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9349 8.8977 8.8905 8.8910 8.9214 8.8823 8.9250 8.8790 8.8931 8.9152 8.9302 8.8734 8.9024 8.9272 8.8795 8.8936 8.8867 8.8964 8.8252 8.8848 8.8996 0.5281 0.5239 0.5370 0.5240 0.5268 0.5376 0.5057 0.5420 0.5491 0.5568 0.5323 0.5563 0.5303 0.5373 0.5572 0.5265 0.5521 0.5541 0.5380 0.5477 0.5422 0.5427 0.5332 0.5554 0.5025 0.5033 0.5366 0.5337 0.5343 0.5639 0.5553 0.5239 0.5567 0.5235 0.5428 0.5473 0.5534 0.5520 0.5565 0.5195 0.5366 0.5455 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 -0.8977 -0.8905 -0.8910 -0.9214 -0.8823 -0.9250 -0.8790 -0.8931 -0.9152 -0.9302 -0.8734 -0.9024 -0.9272 -0.8795 -0.8936 -0.8867 -0.8964 -0.8252 -0.8848 -0.8996 0.4719 0.4761 0.4630 0.4760 0.4732 0.4624 0.4943 0.4580 0.4509 0.4432 0.4677 0.4437 0.4697 0.4627 0.4428 0.4735 0.4479 0.4459 0.4620 0.4523 0.4578 0.4573 0.4668 0.4446 0.4975 0.4967 0.4634 0.4663 0.4657 0.4361 0.4447 0.4761 0.4433 0.4765 0.4572 0.4527 0.4466 0.4480 0.4435 0.4805 0.4634 0.4545 0.4532 1.6626 1.6737 1.6804 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6560 1.6883 1.6683 1.6659 1.6576 1.6848 1.6846 1.6597 1.7087 1.6928 1.6791 0.7975 0.7976 0.8079 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7974 0.8157 0.8161 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7793 0.7804 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8019 0.8110 0.8229 1.6626 1.6737 1.6804 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6560 1.6883 1.6683 1.6659 1.6576 1.6848 1.6846 1.6597 1.7087 1.6928 1.6791 0.7975 0.7976 0.8079 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7974 0.8157 0.8161 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7793 0.7804 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8019 0.8110 0.8229 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6307 0.6579 0.1470 0.1713 0.6777 0.6960 0.2484 0.2425 0.7060 0.6817 0.6170 0.7835 0.1339 0.1131 0.6576 0.6787 0.1636 0.1150 0.6224 0.7835 0.1395 0.1098 0.1694 0.6541 0.1203 0.6594 0.1197 0.7842 0.6424 0.1138 0.1762 0.7128 0.7220 0.6618 0.6973 0.2334 0.6507 0.1455 0.1512 0.6450 0.6772 0.7834 0.1041 0.5379 0.5412 0.5274 0.1620 0.1266 0.6457 0.6697 0.6641 0.7911 0.1750 0.1097 0.1484 0.7824 0.6051 0.1450 0.1007 0.7837 0.6197 0.1901 0.6949 0.7267 0.1355 0.7820 0.7809 0.1056 0.1517 0.7831 0.6146 0.6942 0.6976 0.1641 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031371545 -1602.245594353271 -2.44098 1.35425 -1.08673 1.50011 -0.59032 0.90979 1.56399 0.27238 1.83637 2.31969 5.89618 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.512,2.3593,.5036;2.6538,-1.451,-1.8082;.995,-3.6048,1.2863;-.0953,2.2665,-3.3617;-1.2188,1.5135,1.7316;-3.3047,-2.6411,-.3271;-.6994,-2.7738,-.6871;.1637,.0143,3.6059;-1.3341,3.5154,-1.4121;2.5399,.0761,2.0167;-.5411,-.0818,-.36;-3.3843,2.0714,.1301;2.8331,-2.008,.6347;1.5716,1.0458,-1.5943;-3.1272,-2.3354,2.3912;.3151,-2.3503,-3.1434;.2759,3.6462,.9898;-1.1597,-.3052,-3.8325;5.0218,3.4082,.34;-.6892,-2.5316,3.3512;-2.9733,-.1164,-1.5554;2.2789,1.9407,-.3618;3.3997,2.7645,.4164;-.6761,2.3215,1.6049;-.6203,2.7579,-2.6731;-2.3511,-2.832,-.5277;2.4323,-.5004,-1.8751;2.1193,-2.6928,.9253;1.9575,-1.8973,-2.3223;.4948,-3.3079,2.0651;.0521,2.875,-4.089;-.8901,1.065,2.5328;-3.8238,-3.3489,-.7165;-.3718,-2.8185,-1.6147;.3622,-3.5416,.5438;.2949,.2371,4.5304;-.1459,-.9209,3.5805;-.7452,3.6879,-.6612;-2.1311,3.1238,-1.0274;2.5607,.9296,1.5351;1.7577,.0845,2.5932;-.7304,.4319,.4581;-.5404,-1.8358,-.4356;-2.7918,1.8506,.8744;-4.1512,2.5159,.4968;2.729,-1.146,1.1901;2.7636,-1.8111,-.3817;.7898,.6366,-1.1522;1.1861,1.5426,-2.345;-3.2651,-2.4624,1.4301;-3.8751,-2.741,2.8328;.3604,-2.953,-3.8894;-.2096,-1.5543,-3.4474;.3803,4.4701,1.4705;1.1839,3.2766,.8314;-.7767,.589,-3.7987;-1.9557,-.2558,-3.2856;5.4236,3.7527,-.4604;5.7139,2.9283,.8006;-.7073,-3.1036,4.1227;-1.6187,-2.5028,2.9964;-3.383,.6263,-1.0798;-3.3234,-.9369,-1.1687;-1.3707,-.017,-.8877; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2623.6881818593 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.454e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.074 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 335.9874 AuxInfo=1/0/N:13;1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOOOO3OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s13;s2;s3;s4;s5;s6;s7;s3;s8;s8;s9;s9;s10;s10;s11;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s11;/rC:2.512,2.3593,.5036;2.6538,-1.451,-1.8082;.995,-3.6048,1.2863;-.0953,2.2665,-3.3617;-1.2188,1.5135,1.7316;-3.3047,-2.6411,-.3271;-.6994,-2.7738,-.6871;.1637,.0143,3.6059;-1.3341,3.5154,-1.4121;2.5399,.0761,2.0167;-.5411,-.0818,-.36;-3.3843,2.0714,.1301;2.8331,-2.008,.6347;1.5716,1.0458,-1.5943;-3.1272,-2.3354,2.3912;.3151,-2.3503,-3.1434;.2759,3.6462,.9898;-1.1597,-.3052,-3.8325;5.0218,3.4082,.34;-.6892,-2.5316,3.3512;-2.9733,-.1164,-1.5554;2.2789,1.9407,-.3618;3.3997,2.7645,.4164;-.6761,2.3215,1.6049;-.6203,2.7579,-2.6731;-2.3511,-2.832,-.5277;2.4323,-.5004,-1.8751;2.1193,-2.6928,.9253;1.9575,-1.8973,-2.3223;.4948,-3.3079,2.0651;.0521,2.875,-4.089;-.8901,1.065,2.5328;-3.8238,-3.3489,-.7165;-.3718,-2.8185,-1.6147;.3622,-3.5416,.5438;.2949,.2371,4.5304;-.1459,-.9209,3.5805;-.7452,3.6879,-.6612;-2.1311,3.1238,-1.0274;2.5607,.9296,1.5351;1.7577,.0845,2.5932;-.7304,.4319,.4581;-.5404,-1.8358,-.4356;-2.7918,1.8506,.8744;-4.1512,2.5159,.4968;2.729,-1.146,1.1901;2.7636,-1.8111,-.3817;.7898,.6366,-1.1522;1.1861,1.5426,-2.345;-3.2651,-2.4624,1.4301;-3.8751,-2.741,2.8328;.3604,-2.953,-3.8894;-.2096,-1.5543,-3.4474;.3803,4.4701,1.4705;1.1839,3.2766,.8314;-.7767,.589,-3.7987;-1.9557,-.2558,-3.2856;5.4236,3.7527,-.4604;5.7139,2.9283,.8006;-.7073,-3.1036,4.1227;-1.6187,-2.5028,2.9964;-3.383,.6263,-1.0798;-3.3234,-.9369,-1.1687;-1.3707,-.017,-.8877; -1602.42697168 2623.68818186 -4226.11515354 -7424.71596634 3198.60081279 -3194.86789154 1592.44091986 2.00627091 104.999567965365 104.999567965365 209.999135930729 -105.273542480764 -9.410695586480 -114.684238067244 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 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 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 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 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 -533.5649 -533.5300 -533.5203 -533.4654 -533.4379 -533.3368 -533.2645 -533.1182 -533.0821 -533.0621 -532.9929 -532.9777 -532.9224 -532.9219 -532.9188 -532.8244 -532.6979 -532.6268 -532.5611 -532.4982 -532.3649 -34.0628 -33.7400 -33.5958 -33.5631 -33.4896 -33.3086 -33.2920 -33.2167 -33.0934 -33.0311 -32.9408 -32.8990 -32.8533 -32.7819 -32.6713 -32.5819 -32.4017 -32.3536 -32.3101 -32.2075 -32.1498 -19.6365 -19.6050 -19.5846 -19.5490 -19.5103 -19.4434 -19.3864 -19.3278 -19.1330 -19.0870 -19.0328 -19.0025 -18.9444 -18.8988 -18.8187 -18.7255 -18.6895 -18.6421 -18.4896 -18.4043 -18.3337 -18.2735 -16.5297 -16.3974 -16.3274 -16.1981 -16.0662 -15.9992 -15.6405 -15.5812 -15.4587 -15.2708 -15.0493 -14.8892 -14.8491 -14.7356 -14.6608 -14.5388 -14.4756 -14.3521 -14.1924 -14.0461 -13.6524 -13.4225 -13.2993 -13.2464 -13.2155 -13.1348 -13.0682 -13.0614 -12.9642 -12.9384 -12.8803 -12.8422 -12.8113 -12.7490 -12.6787 -12.6204 -12.5568 -12.5028 -12.4016 -12.3873 -12.2525 -0.5947 0.1917 0.3415 0.5451 0.8024 1.0993 1.2234 1.3882 1.7931 1.9008 2.3780 2.6092 2.8656 2.8943 3.1599 3.3183 3.6254 3.9740 4.1472 4.2753 4.6535 5.1089 5.2515 5.3125 5.7444 5.8015 6.0147 6.1472 6.2927 6.3640 6.4800 6.5376 6.6527 6.7242 6.8246 6.8917 7.0961 7.1782 7.2302 7.2996 7.6508 8.1211 8.2661 17.9028 18.4062 18.5558 18.6971 18.8876 19.6603 19.7349 19.8642 20.1143 20.3404 20.5599 20.6003 20.7438 20.9203 20.9806 21.1081 21.3029 21.3962 21.5255 21.7318 21.8866 22.0070 22.1791 22.3902 22.4980 22.5131 22.6718 22.8728 23.0506 23.2518 23.2928 23.4544 23.5946 23.7328 23.8792 24.0146 24.1459 24.2512 24.3767 24.5410 24.6293 24.7145 24.9461 25.0220 25.2844 25.4017 25.5894 25.7636 25.8406 26.2393 26.5077 26.6233 26.8490 26.9183 27.0029 27.0162 27.4846 27.5910 27.7849 27.8342 28.2404 28.3548 28.5092 28.5340 28.7271 28.8478 28.8748 28.9882 29.1662 29.2425 29.3117 29.4881 29.6094 29.8209 29.9227 30.0417 30.1794 30.3887 30.5287 30.7215 30.8046 30.9059 31.1005 31.1596 31.2660 31.5194 31.7883 32.4633 32.5815 32.7222 32.9034 33.3107 33.6655 33.8601 34.3379 34.9094 35.0131 35.4062 35.4701 35.9475 36.1684 36.4428 36.8818 37.0928 37.2684 37.3386 43.6994 44.2801 44.3473 44.5279 44.6285 44.7236 44.9275 45.0448 45.1490 45.1832 45.2510 45.2564 45.3395 45.3605 45.4162 45.4425 45.4730 45.5088 45.5423 45.5722 45.5956 45.6547 45.6907 45.7066 45.7338 45.7534 45.7792 45.7846 45.8371 45.8456 45.8922 45.9127 45.9172 45.9355 45.9641 45.9998 46.0126 46.0548 46.0962 46.1180 46.1500 46.1671 46.2455 46.3007 46.3702 46.4230 46.5071 46.6259 46.6930 46.8338 47.0711 47.3792 47.5732 47.8316 48.0286 48.2198 48.2939 48.3728 48.7594 49.1311 49.3371 49.5411 49.9801 50.1243 50.2418 50.3839 50.5141 50.8044 50.8971 51.0799 51.1829 51.1934 51.2245 51.4483 51.5551 51.8021 51.9541 52.0930 52.4661 52.6193 52.7936 53.1605 53.7530 62.4635 64.7008 65.1905 65.5662 65.8568 65.9783 66.2742 66.3175 66.5271 66.8168 67.0163 67.1018 67.2126 67.3774 67.6549 68.1038 68.1511 68.5223 69.3507 69.6295 69.8739 70.1587 70.6899 70.8642 71.2248 71.2951 71.5802 71.6041 71.8397 71.9372 71.9844 72.2739 72.4102 72.6768 72.7722 72.9655 73.5171 73.7497 73.8611 74.0374 74.5852 76.8537 77.1603 684.2069 684.7334 684.8805 686.4673 686.9153 687.7392 688.3018 688.8446 689.8295 690.1486 691.6362 691.8996 692.3553 692.5366 692.8976 693.0881 693.4765 693.7338 694.3304 695.1496 696.2064 1.0000000 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.934918 -0.897710 -0.890460 -0.890978 -0.921376 -0.882318 -0.925010 -0.879014 -0.893110 -0.915234 -0.930244 -0.873417 -0.902429 -0.927187 -0.879498 -0.893611 -0.886699 -0.896396 -0.825280 -0.884762 -0.899644 0.471903 0.476115 0.462984 0.475976 0.473209 0.462357 0.494308 0.457962 0.450862 0.443226 0.467684 0.443718 0.469703 0.462652 0.442808 0.473536 0.447910 0.445897 0.462012 0.452309 0.457829 0.457345 0.466759 0.444561 0.497450 0.496748 0.463362 0.466267 0.465667 0.436078 0.444687 0.476081 0.443311 0.476461 0.457205 0.452724 0.446610 0.448008 0.443502 0.480475 0.463354 0.454475 0.453206 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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9349 8.8977 8.8905 8.8910 8.9214 8.8823 8.9250 8.8790 8.8931 8.9152 8.9302 8.8734 8.9024 8.9272 8.8795 8.8936 8.8867 8.8964 8.8253 8.8848 8.8996 0.5281 0.5239 0.5370 0.5240 0.5268 0.5376 0.5057 0.5420 0.5491 0.5568 0.5323 0.5563 0.5303 0.5373 0.5572 0.5265 0.5521 0.5541 0.5380 0.5477 0.5422 0.5427 0.5332 0.5554 0.5025 0.5033 0.5366 0.5337 0.5343 0.5639 0.5553 0.5239 0.5567 0.5235 0.5428 0.5473 0.5534 0.5520 0.5565 0.5195 0.5366 0.5455 0.5468 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 -0.8977 -0.8905 -0.8910 -0.9214 -0.8823 -0.9250 -0.8790 -0.8931 -0.9152 -0.9302 -0.8734 -0.9024 -0.9272 -0.8795 -0.8936 -0.8867 -0.8964 -0.8253 -0.8848 -0.8996 0.4719 0.4761 0.4630 0.4760 0.4732 0.4624 0.4943 0.4580 0.4509 0.4432 0.4677 0.4437 0.4697 0.4627 0.4428 0.4735 0.4479 0.4459 0.4620 0.4523 0.4578 0.4573 0.4668 0.4446 0.4975 0.4967 0.4634 0.4663 0.4657 0.4361 0.4447 0.4761 0.4433 0.4765 0.4572 0.4527 0.4466 0.4480 0.4435 0.4805 0.4634 0.4545 0.4532 1.6626 1.6737 1.6804 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6560 1.6883 1.6683 1.6659 1.6576 1.6848 1.6846 1.6597 1.7087 1.6928 1.6791 0.7975 0.7976 0.8079 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7974 0.8157 0.8161 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7793 0.7804 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8019 0.8110 0.8229 1.6626 1.6737 1.6804 1.6857 1.6662 1.6918 1.6686 1.6948 1.6525 1.6397 1.6560 1.6883 1.6683 1.6659 1.6576 1.6848 1.6846 1.6597 1.7087 1.6928 1.6791 0.7975 0.7976 0.8079 0.7984 0.7954 0.8052 0.7843 0.8097 0.8134 0.7868 0.8024 0.7868 0.8046 0.8033 0.7865 0.7974 0.8157 0.8161 0.8115 0.8150 0.8194 0.8124 0.7980 0.7861 0.7793 0.7804 0.8060 0.8071 0.8054 0.7922 0.7854 0.8003 0.7869 0.7950 0.8105 0.8043 0.7824 0.7810 0.7853 0.7933 0.8019 0.8110 0.8229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.6579 0.1470 0.1713 0.6777 0.6960 0.2484 0.2425 0.7060 0.6817 0.6170 0.7835 0.1339 0.1131 0.6576 0.6787 0.1636 0.1150 0.6224 0.7835 0.1395 0.1098 0.1694 0.6541 0.1203 0.6594 0.1197 0.7842 0.6424 0.1138 0.1762 0.7128 0.7220 0.6618 0.6973 0.2334 0.6507 0.1455 0.1512 0.6450 0.6772 0.7834 0.1041 0.5379 0.5412 0.5274 0.1620 0.1266 0.6457 0.6696 0.6641 0.7911 0.1750 0.1097 0.1484 0.7824 0.6051 0.1450 0.1007 0.7837 0.6197 0.1901 0.6949 0.7267 0.1355 0.7820 0.7809 0.1056 0.1517 0.7831 0.6146 0.6942 0.6976 0.1642 0 21 0 22 0 39 0 54 1 26 1 28 1 46 2 27 2 29 2 34 3 24 3 30 3 48 3 55 4 23 4 31 4 41 4 43 5 25 5 32 5 49 5 62 6 25 6 33 6 34 6 42 7 31 7 35 7 36 7 40 8 24 8 37 8 38 9 39 9 40 9 45 10 41 10 42 10 47 10 63 11 43 11 44 11 61 12 27 12 45 12 46 13 21 13 26 13 47 13 48 14 49 14 50 14 60 15 28 15 33 15 51 15 52 16 23 16 37 16 53 16 54 17 52 17 55 17 56 18 22 18 57 18 58 19 29 19 36 19 59 19 60 20 61 20 62 20 63 -0.031371545 -1602.245597617534 -2.44098 1.35423 -1.08675 1.50011 -0.59034 0.90977 1.56399 0.27242 1.83641 2.31972 5.89627