Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0767,.3331,2.9764;-.1235,1.6646,2.5793;1.4755,.0347,2.8809;-.3285,.1421,4.2792;-.6525,-.5222,2.0338;-.4424,-1.4697,2.143;-1.1719,-3.4815,-1.7772;-3.7155,-.7103,2.7329;.0166,-3.6141,3.0079;-1.0598,1.2975,-.431;-2.2223,-3.284,-1.5827;-2.4566,-3.3995,-.5977;-4.2148,.7876,-.2906;-4.0156,.2702,.5095;-2.3889,-2.3069,-1.8192;-3.9548,.2068,-1.0204;-.2409,-3.2846,2.1445;.4832,-3.5095,1.5145;-3.3012,-.8014,1.8716;-2.3459,-.5842,2.0057;-.6116,.4267,-.492;-.5894,.0673,.4243;-2.7677,-3.4303,.9102;-1.9459,-3.5545,1.4146;-3.1254,-2.5808,1.2266;-1.1779,2.6624,-3.2058;-1.7655,2.7182,-2.4372;-.3355,3.0149,-2.8644;.1364,-3.6289,-2.0771;.4488,-2.8751,-2.6637;.7083,-3.633,-1.2893;1.9068,.0235,-1.4503;1.0225,.3328,-1.1612;2.4519,.8239,-1.6893;.9271,-1.5744,-3.4682;.2274,-1.0147,-3.8368;1.4069,-.9991,-2.8404;1.6741,-3.5834,.3082;2.3437,-4.2706,.3258;2.153,-2.7069,.4228;.9923,3.789,-1.8843;1.0091,4.7379,-2.0243;.9375,3.6583,-.8992;1.158,3.5143,.7182;2.1049,3.3307,.8551;.6826,2.9039,1.2952;4.3624,.6942,2.1511;4.1538,-.0606,1.5806;3.6763,.6664,2.8258;2.7137,-1.2429,.6814;2.1568,-.8669,1.3804;2.4776,-.7373,-.1493;-2.2944,2.5524,-.5578;-2.3076,3.2449,.1069;-3.1,1.9834,-.4152;3.8765,2.8849,.7488;4.5249,3.5462,.9972;4.0923,2.0715,1.2732;3.303,2.1936,-1.9596;3.6677,2.4488,-1.0966;2.602,2.8446,-2.13;-2.4666,-.7947,-2.022;-2.2002,-.4944,-2.9205;-1.7713,-.406,-1.4368;-1.2643,.2435,-4.1869;-1.166,1.1791,-3.8474;-1.6047,.3131,-5.0809; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.6777948947 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 1.766e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.183 sec Total time needed 0.241 sec 0 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 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0767,.3331,2.9764;-.1235,1.6646,2.5793;1.4755,.0347,2.8809;-.3285,.1421,4.2792;-.6525,-.5222,2.0338;-.4424,-1.4697,2.143;-1.1719,-3.4815,-1.7772;-3.7155,-.7103,2.7329;.0166,-3.6141,3.0079;-1.0598,1.2975,-.431;-2.2223,-3.284,-1.5827;-2.4566,-3.3995,-.5977;-4.2148,.7876,-.2906;-4.0156,.2702,.5095;-2.3889,-2.3069,-1.8192;-3.9548,.2068,-1.0204;-.2409,-3.2846,2.1445;.4832,-3.5095,1.5145;-3.3012,-.8014,1.8716;-2.3459,-.5842,2.0057;-.6116,.4267,-.492;-.5894,.0673,.4243;-2.7677,-3.4303,.9102;-1.9459,-3.5545,1.4146;-3.1254,-2.5808,1.2266;-1.1779,2.6624,-3.2058;-1.7655,2.7182,-2.4372;-.3355,3.0149,-2.8644;.1364,-3.6289,-2.0771;.4488,-2.8751,-2.6637;.7083,-3.633,-1.2893;1.9068,.0235,-1.4503;1.0225,.3328,-1.1612;2.4519,.8239,-1.6893;.9271,-1.5744,-3.4682;.2274,-1.0147,-3.8368;1.4069,-.9991,-2.8404;1.6741,-3.5834,.3082;2.3437,-4.2706,.3258;2.153,-2.7069,.4228;.9923,3.789,-1.8843;1.0091,4.7379,-2.0243;.9375,3.6583,-.8992;1.158,3.5143,.7182;2.1049,3.3307,.8551;.6826,2.9039,1.2952;4.3624,.6942,2.1511;4.1538,-.0606,1.5806;3.6763,.6664,2.8258;2.7137,-1.2429,.6814;2.1568,-.8669,1.3804;2.4776,-.7373,-.1493;-2.2944,2.5524,-.5578;-2.3076,3.2449,.1069;-3.1,1.9834,-.4152;3.8765,2.8849,.7488;4.5249,3.5462,.9972;4.0923,2.0715,1.2732;3.303,2.1936,-1.9596;3.6677,2.4488,-1.0966;2.602,2.8446,-2.13;-2.4666,-.7947,-2.022;-2.2002,-.4944,-2.9205;-1.7713,-.406,-1.4368;-1.2643,.2435,-4.1869;-1.166,1.1791,-3.8474;-1.6047,.3131,-5.0809; -1926.03583754 3407.67779489 -5333.71363243 -9464.05272678 4130.33909434 -3840.16734076 1914.13150323 2.00621918 120.999863329881 120.999863329881 241.999726659761 -124.392869641350 -10.919755154228 -135.312624795578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5392 -681.3213 -680.8495 -531.3110 -531.2680 -531.2503 -530.9401 -530.7776 -530.7669 -530.7030 -530.6642 -530.6276 -530.6134 -530.6047 -530.5613 -530.5500 -530.3825 -530.2475 -530.2181 -530.2027 -530.1598 -530.0256 -529.9350 -529.7981 -191.7082 -35.2025 -34.0380 -33.7549 -31.8427 -31.4763 -31.1214 -31.0246 -30.9766 -30.8925 -30.7737 -30.6579 -30.6220 -30.5342 -30.4982 -30.4589 -30.3629 -30.2097 -30.1279 -29.9951 -29.9412 -29.8292 -29.7642 -29.7223 -29.5047 -17.4660 -17.3837 -17.2667 -17.1833 -17.0470 -16.8614 -16.7926 -16.7583 -16.6864 -16.6147 -16.6089 -16.4809 -16.4319 -16.4129 -16.4039 -16.3866 -16.2542 -16.1794 -15.9983 -15.9015 -15.8208 -15.7516 -15.6608 -14.8456 -14.7152 -14.0882 -14.0191 -13.8583 -13.7963 -13.6063 -13.5033 -13.3126 -13.2006 -13.0108 -12.8739 -12.6676 -12.5493 -12.5068 -12.4627 -12.4261 -12.3251 -12.2701 -12.2415 -12.0516 -11.9704 -11.7637 -11.6713 -11.6157 -11.5896 -11.2803 -11.1762 -11.0542 -11.0041 -10.8162 -10.7133 -10.6597 -10.6066 -10.5821 -10.5433 -10.4525 -10.4348 -10.4172 -10.3885 -10.3735 -10.3143 -10.0723 -10.0525 -10.0025 -9.9840 -9.9369 -9.7712 -9.6327 1.8012 2.4264 2.6945 3.1175 3.3583 3.5347 3.6735 3.8886 4.3459 4.5775 4.9545 5.0867 5.3908 5.6306 5.7508 6.1072 6.2647 6.4168 6.4998 6.6843 7.2662 7.5275 7.7535 7.7775 7.9171 8.0695 8.1614 8.3574 8.4693 8.5720 8.7271 8.9121 8.9356 9.0184 9.3188 9.4511 9.4923 9.5541 9.6934 9.7525 9.8486 10.0335 10.1309 10.3463 10.7888 11.8313 12.6552 13.4882 14.6568 15.3945 19.9489 20.7349 20.9963 21.3570 21.6996 21.9389 22.2057 22.3838 22.7139 22.8346 22.9492 23.0585 23.1827 23.2510 23.3531 23.5413 23.6076 23.7871 24.0492 24.1051 24.3064 24.4062 24.5115 24.6326 24.6866 24.7944 25.1002 25.1429 25.5717 25.6076 25.8738 25.9270 26.1144 26.3320 26.3776 26.3983 26.5822 26.7148 26.8299 26.9547 27.1605 27.2385 27.4670 27.5654 27.7106 27.8484 28.0687 28.2487 28.3785 28.6720 28.8954 29.0238 29.0561 29.3957 29.4623 29.5565 29.6655 29.7366 29.9189 30.1269 30.2849 30.4045 30.6146 30.6845 30.7989 30.8772 31.0101 31.3850 31.4400 31.5097 31.7216 31.8273 31.9377 32.0754 32.1839 32.3286 32.3457 32.5792 32.6657 32.6945 32.7720 32.8861 32.9703 33.1745 33.2768 33.4142 33.5919 33.6753 33.9401 34.0639 34.2357 34.2923 34.3848 34.7161 35.0149 35.1968 35.4896 35.5712 35.6332 35.7197 35.8773 36.3773 36.8217 36.9444 37.2076 37.2866 37.4906 37.7340 37.9319 38.1171 38.3791 38.4457 38.8520 39.0642 39.3815 39.7503 40.0783 40.8641 41.0331 41.4701 43.1434 43.2076 45.6986 46.2000 46.5154 46.6543 46.6905 46.9725 47.0722 47.1970 47.3131 47.3954 47.4908 47.5065 47.6741 47.6819 47.7658 47.8239 47.8855 47.9113 47.9413 47.9737 47.9863 48.0281 48.0420 48.0909 48.1245 48.1502 48.1630 48.2041 48.2293 48.2537 48.2749 48.2808 48.3137 48.3685 48.4461 48.4775 48.5096 48.5595 48.5938 48.6550 48.6645 48.7647 48.8328 48.8564 48.9034 48.9288 48.9556 49.0049 49.0832 49.1518 49.1679 49.3027 49.5365 49.5610 49.8192 50.0976 50.1422 50.1662 50.5413 50.6131 50.7431 50.8427 51.1462 51.5011 51.6308 51.7599 52.0769 52.2748 52.6638 52.9581 53.0250 53.1390 53.2496 53.3650 53.4613 53.6011 53.6549 53.7893 53.8539 54.1571 54.2219 54.3762 54.5637 54.8273 54.9063 55.4500 55.6623 56.5055 56.9279 57.4273 62.6201 65.3664 66.2934 67.2996 67.5655 67.7930 68.0270 68.2142 68.4309 68.7247 69.0208 69.0816 69.1196 69.2430 69.5349 69.6800 69.9105 70.2592 70.2814 70.5774 71.0576 71.2503 71.8498 72.3212 72.5085 73.1655 73.2776 73.5994 73.8128 73.8809 74.1726 74.3193 74.4176 74.6906 75.0096 75.4579 75.6584 75.7236 76.0909 76.2757 76.3404 76.5219 76.7589 76.8857 77.0386 78.4255 80.5564 84.2693 88.2436 89.2584 89.6999 271.0104 687.0791 688.1204 688.3580 689.0720 689.9962 690.6471 691.4039 692.3272 693.5097 693.8111 694.0490 694.1661 695.0068 695.2402 695.6286 696.0999 696.1858 696.8941 697.6566 698.0019 698.3950 890.2759 891.5452 899.5424 -0.0000000 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.731106 -0.398650 -0.431375 -0.364582 -0.817381 0.471611 0.498529 0.437901 0.441888 0.461595 -0.906362 0.489819 -0.882151 0.449547 0.490771 0.443930 -0.879413 0.470494 -0.884908 0.481006 -0.933190 0.480696 -0.894064 0.454241 0.452757 -0.904808 0.447415 0.457806 -0.920055 0.476327 0.456425 -0.938355 0.461272 0.470456 -0.902681 0.443844 0.457123 -0.888833 0.439899 0.480484 -0.883346 0.430392 0.470995 -0.912121 0.453187 0.456876 -0.855938 0.451039 0.445941 -0.927604 0.454343 0.471682 -0.888266 0.436357 0.465949 -0.883317 0.433182 0.468841 -0.886427 0.442538 0.443629 -0.931655 0.466770 0.457077 -0.888401 0.474919 0.433220 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2689 9.3986 9.4314 9.3646 8.8174 0.5284 0.5015 0.5621 0.5581 0.5384 8.9064 0.5102 8.8822 0.5505 0.5092 0.5561 8.8794 0.5295 8.8849 0.5190 8.9332 0.5193 8.8941 0.5458 0.5472 8.9048 0.5526 0.5422 8.9201 0.5237 0.5436 8.9384 0.5387 0.5295 8.9027 0.5562 0.5429 8.8888 0.5601 0.5195 8.8833 0.5696 0.5290 8.9121 0.5468 0.5431 8.8559 0.5490 0.5541 8.9276 0.5457 0.5283 8.8883 0.5636 0.5341 8.8833 0.5668 0.5312 8.8864 0.5575 0.5564 8.9317 0.5332 0.5429 8.8884 0.5251 0.5668 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7311 -0.3986 -0.4314 -0.3646 -0.8174 0.4716 0.4985 0.4379 0.4419 0.4616 -0.9064 0.4898 -0.8822 0.4495 0.4908 0.4439 -0.8794 0.4705 -0.8849 0.4810 -0.9332 0.4807 -0.8941 0.4542 0.4528 -0.9048 0.4474 0.4578 -0.9201 0.4763 0.4564 -0.9384 0.4613 0.4705 -0.9027 0.4438 0.4571 -0.8888 0.4399 0.4805 -0.8833 0.4304 0.4710 -0.9121 0.4532 0.4569 -0.8559 0.4510 0.4459 -0.9276 0.4543 0.4717 -0.8883 0.4364 0.4659 -0.8833 0.4332 0.4688 -0.8864 0.4425 0.4436 -0.9317 0.4668 0.4571 -0.8884 0.4749 0.4332 3.6126 1.0130 0.9779 1.0492 1.8382 0.7932 0.7678 0.7907 0.7875 0.8126 1.6673 0.7895 1.6735 0.8158 0.7859 0.8119 1.6903 0.8013 1.6847 0.7904 1.6603 0.7928 1.6692 0.8097 0.8146 1.6500 0.8135 0.8091 1.6418 0.8027 0.8104 1.6540 0.8059 0.8108 1.6521 0.8186 0.8110 1.6886 0.7889 0.7922 1.6823 0.7957 0.8051 1.6334 0.8147 0.8077 1.6999 0.8077 0.7982 1.6520 0.8114 0.8048 1.6756 0.7933 0.8094 1.6795 0.7938 0.8059 1.6701 0.8206 0.8202 1.6547 0.8082 0.8158 1.6801 0.8005 0.7943 3.6126 1.0130 0.9779 1.0492 1.8382 0.7932 0.7678 0.7907 0.7875 0.8126 1.6673 0.7895 1.6735 0.8158 0.7859 0.8119 1.6903 0.8013 1.6847 0.7904 1.6603 0.7928 1.6692 0.8097 0.8146 1.6500 0.8135 0.8091 1.6418 0.8027 0.8104 1.6540 0.8059 0.8108 1.6521 0.8186 0.8110 1.6886 0.7889 0.7922 1.6823 0.7957 0.8051 1.6334 0.8147 0.8077 1.6999 0.8077 0.7982 1.6520 0.8114 0.8048 1.6756 0.7933 0.8094 1.6795 0.7938 0.8059 1.6701 0.8206 0.8202 1.6547 0.8082 0.8158 1.6801 0.8005 0.7943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8943 0.8068 1.0189 0.8101 0.6567 0.1549 0.1503 0.1209 0.4678 0.2960 0.7888 0.7845 0.6572 0.1433 0.5642 0.5688 0.2224 0.7040 0.7333 0.1917 0.1112 0.2131 0.6383 0.1049 0.1583 0.6244 0.1155 0.6320 0.1317 0.1642 0.7026 0.6978 0.7214 0.6936 0.1878 0.1158 0.5983 0.6915 0.2015 0.1147 0.6636 0.6068 0.1281 0.1921 0.2009 0.7225 0.6819 0.7856 0.5888 0.1992 0.7937 0.6191 0.1106 0.1782 0.6908 0.7188 0.1214 0.7241 0.7620 0.1795 0.6963 0.6106 0.7882 0.6139 0.7920 0.6250 0.1041 0.7143 0.7091 0.6553 0.6428 0.1504 0.6085 0.7915 0 1 0 2 0 3 0 4 4 5 4 19 4 21 5 16 6 10 6 28 7 18 8 16 9 20 9 52 10 11 10 14 11 22 12 13 12 15 12 54 13 18 14 61 16 17 16 23 17 37 18 19 18 24 20 21 20 32 20 63 22 23 22 24 25 26 25 27 25 65 27 40 28 29 28 30 29 34 30 37 31 32 31 33 31 36 31 51 33 58 34 35 34 36 37 38 37 39 39 49 40 41 40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.034719500 -1925.825585751971 -0.82589 1.29523 0.46935 -3.42455 3.59216 0.16760 -29.74378 30.19836 0.45458 0.67455 1.71458 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0781,.3332,2.9748;-.1224,1.6649,2.5783;1.4765,.0342,2.878;-.3259,.1415,4.2779;-.6527,-.5223,2.033;-.4426,-1.4695,2.1418;-1.1724,-3.4832,-1.7799;-3.7151,-.7085,2.7343;.0163,-3.6134,3.0086;-1.0592,1.298,-.4303;-2.2222,-3.2836,-1.582;-2.4544,-3.3995,-.5964;-4.2144,.7879,-.2901;-4.0154,.2697,.5095;-2.388,-2.3064,-1.8184;-3.9551,.2075,-1.0205;-.2407,-3.2848,2.1446;.4838,-3.5105,1.5154;-3.3025,-.801,1.8726;-2.3468,-.5839,2.004;-.6113,.427,-.4917;-.5899,.0672,.4243;-2.7679,-3.4302,.911;-1.9462,-3.5543,1.4152;-3.1251,-2.5805,1.2266;-1.1784,2.663,-3.206;-1.7658,2.7174,-2.4372;-.3362,3.0151,-2.8642;.1363,-3.6294,-2.0773;.4503,-2.8757,-2.6631;.7075,-3.6344,-1.2885;1.9072,.0232,-1.4493;1.0225,.3323,-1.161;2.4516,.8238,-1.6889;.9274,-1.5737,-3.4675;.2274,-1.0144,-3.8359;1.4066,-.9985,-2.839;1.6748,-3.5839,.3096;2.3443,-4.2716,.3247;2.1535,-2.7072,.4212;.9915,3.79,-1.8836;1.0087,4.7389,-2.0229;.9374,3.6586,-.8985;1.1579,3.5146,.7188;2.1047,3.3312,.8557;.6827,2.9042,1.2958;4.3613,.6932,2.151;4.152,-.0617,1.5806;3.675,.6662,2.826;2.7144,-1.244,.6817;2.1564,-.8683,1.3801;2.4785,-.7388,-.1492;-2.294,2.5528,-.5584;-2.3102,3.2459,.1044;-3.1007,1.9843,-.4189;3.8768,2.8848,.7485;4.5253,3.5459,.9971;4.0914,2.072,1.2744;3.3019,2.1937,-1.9599;3.6671,2.4489,-1.0971;2.6005,2.8444,-2.1297;-2.4659,-.7942,-2.0216;-2.2003,-.4943,-2.9204;-1.7696,-.4056,-1.4376;-1.2643,.244,-4.1865;-1.1663,1.1797,-3.8477;-1.6045,.3128,-5.0805; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.8081116490 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 1.767e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.142 sec 0 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 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0781,.3332,2.9748;-.1224,1.6649,2.5783;1.4765,.0342,2.878;-.3259,.1415,4.2779;-.6527,-.5223,2.033;-.4426,-1.4695,2.1418;-1.1724,-3.4832,-1.7799;-3.7151,-.7085,2.7343;.0163,-3.6134,3.0086;-1.0592,1.298,-.4303;-2.2222,-3.2836,-1.582;-2.4544,-3.3995,-.5964;-4.2144,.7879,-.2901;-4.0154,.2697,.5095;-2.388,-2.3064,-1.8184;-3.9551,.2075,-1.0205;-.2407,-3.2848,2.1446;.4838,-3.5105,1.5154;-3.3025,-.801,1.8726;-2.3468,-.5839,2.004;-.6113,.427,-.4917;-.5899,.0672,.4243;-2.7679,-3.4302,.911;-1.9462,-3.5543,1.4152;-3.1251,-2.5805,1.2266;-1.1784,2.663,-3.206;-1.7658,2.7174,-2.4372;-.3362,3.0151,-2.8642;.1363,-3.6294,-2.0773;.4503,-2.8757,-2.6631;.7075,-3.6344,-1.2885;1.9072,.0232,-1.4493;1.0225,.3323,-1.161;2.4516,.8238,-1.6889;.9274,-1.5737,-3.4675;.2274,-1.0144,-3.8359;1.4066,-.9985,-2.839;1.6748,-3.5839,.3096;2.3443,-4.2716,.3247;2.1535,-2.7072,.4212;.9915,3.79,-1.8836;1.0087,4.7389,-2.0229;.9374,3.6586,-.8985;1.1579,3.5146,.7188;2.1047,3.3312,.8557;.6827,2.9042,1.2958;4.3613,.6932,2.151;4.152,-.0617,1.5806;3.675,.6662,2.826;2.7144,-1.244,.6817;2.1564,-.8683,1.3801;2.4785,-.7388,-.1492;-2.294,2.5528,-.5584;-2.3102,3.2459,.1044;-3.1007,1.9843,-.4189;3.8768,2.8848,.7485;4.5253,3.5459,.9971;4.0914,2.072,1.2744;3.3019,2.1937,-1.9599;3.6671,2.4489,-1.0971;2.6005,2.8444,-2.1297;-2.4659,-.7942,-2.0216;-2.2003,-.4943,-2.9204;-1.7696,-.4056,-1.4376;-1.2643,.244,-4.1865;-1.1663,1.1797,-3.8477;-1.6045,.3128,-5.0805; -1926.03587541 3407.80811165 -5333.84398705 -9464.31215809 4130.46817103 -3840.16900973 1914.13313432 2.00621835 120.999866560092 120.999866560092 241.999733120185 -124.393120402151 -10.919789722424 -135.312910124574 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5461 -681.3259 -680.8502 -531.3081 -531.2669 -531.2489 -530.9391 -530.7763 -530.7617 -530.7015 -530.6630 -530.6276 -530.6130 -530.6052 -530.5625 -530.5506 -530.3901 -530.2455 -530.2182 -530.2031 -530.1581 -530.0252 -529.9344 -529.7978 -191.7115 -35.2069 -34.0439 -33.7566 -31.8403 -31.4741 -31.1195 -31.0214 -30.9757 -30.8929 -30.7721 -30.6603 -30.6224 -30.5341 -30.4996 -30.4587 -30.3632 -30.2104 -30.1278 -29.9949 -29.9429 -29.8301 -29.7639 -29.7222 -29.5045 -17.4646 -17.3843 -17.2687 -17.1836 -17.0484 -16.8645 -16.7952 -16.7549 -16.6849 -16.6154 -16.6096 -16.4806 -16.4292 -16.4143 -16.4042 -16.3869 -16.2550 -16.1784 -15.9982 -15.9014 -15.8199 -15.7518 -15.6617 -14.8484 -14.7179 -14.0884 -14.0187 -13.8586 -13.7963 -13.6064 -13.5052 -13.3134 -13.1991 -13.0091 -12.8751 -12.6693 -12.5487 -12.5077 -12.4620 -12.4263 -12.3257 -12.2703 -12.2427 -12.0514 -11.9705 -11.7648 -11.6745 -11.6169 -11.5903 -11.2806 -11.1754 -11.0563 -11.0036 -10.8160 -10.7129 -10.6565 -10.6087 -10.5810 -10.5441 -10.4498 -10.4347 -10.4185 -10.3884 -10.3742 -10.3165 -10.0716 -10.0517 -10.0019 -9.9832 -9.9369 -9.7709 -9.6331 1.8026 2.4280 2.6961 3.1177 3.3603 3.5362 3.6760 3.8908 4.3459 4.5781 4.9553 5.0870 5.3919 5.6308 5.7522 6.1091 6.2662 6.4181 6.5012 6.6839 7.2677 7.5267 7.7555 7.7786 7.9167 8.0698 8.1612 8.3586 8.4698 8.5741 8.7268 8.9157 8.9357 9.0196 9.3208 9.4513 9.4918 9.5564 9.6933 9.7514 9.8490 10.0322 10.1313 10.3498 10.7868 11.8231 12.6488 13.4877 14.6531 15.3902 19.9531 20.7324 20.9957 21.3568 21.6973 21.9428 22.2082 22.3862 22.7125 22.8335 22.9498 23.0568 23.1835 23.2544 23.3509 23.5416 23.6060 23.7886 24.0464 24.1034 24.3065 24.4060 24.5067 24.6332 24.6865 24.7974 25.0987 25.1426 25.5724 25.6063 25.8731 25.9283 26.1160 26.3357 26.3780 26.3973 26.5842 26.7149 26.8309 26.9561 27.1595 27.2388 27.4677 27.5643 27.7104 27.8502 28.0692 28.2493 28.3778 28.6743 28.8930 29.0252 29.0555 29.3978 29.4614 29.5582 29.6651 29.7371 29.9190 30.1261 30.2857 30.4042 30.6170 30.6824 30.8004 30.8755 31.0108 31.3852 31.4415 31.5087 31.7221 31.8263 31.9377 32.0764 32.1831 32.3313 32.3521 32.5800 32.6664 32.6930 32.7720 32.8870 32.9702 33.1758 33.2764 33.4127 33.5956 33.6802 33.9389 34.0646 34.2372 34.2955 34.3875 34.7219 35.0182 35.1988 35.4908 35.5753 35.6370 35.7237 35.8779 36.3806 36.8186 36.9446 37.2094 37.2895 37.4937 37.7318 37.9335 38.1165 38.3813 38.4457 38.8547 39.0577 39.3715 39.7507 40.0769 40.8692 41.0327 41.4693 43.1417 43.1940 45.6993 46.1950 46.5101 46.6522 46.6904 46.9736 47.0745 47.1986 47.3158 47.3981 47.4927 47.5078 47.6730 47.6830 47.7664 47.8242 47.8861 47.9113 47.9417 47.9745 47.9852 48.0291 48.0402 48.0925 48.1211 48.1490 48.1613 48.2021 48.2260 48.2538 48.2776 48.2839 48.3134 48.3676 48.4455 48.4779 48.5089 48.5587 48.5927 48.6547 48.6664 48.7658 48.8339 48.8573 48.9023 48.9299 48.9555 49.0031 49.0830 49.1531 49.1668 49.3006 49.5324 49.5627 49.8205 50.0976 50.1412 50.1650 50.5384 50.6121 50.7441 50.8425 51.1460 51.5004 51.6326 51.7610 52.0769 52.2754 52.6654 52.9596 53.0265 53.1410 53.2512 53.3665 53.4627 53.6019 53.6538 53.7906 53.8539 54.1613 54.2254 54.3749 54.5648 54.8282 54.9069 55.4507 55.6626 56.5068 56.9277 57.4256 62.6001 65.3680 66.2965 67.3046 67.5671 67.7957 68.0289 68.2167 68.4300 68.7274 69.0218 69.0836 69.1215 69.2444 69.5363 69.6879 69.9153 70.2614 70.2851 70.5863 71.0404 71.2402 71.8487 72.3211 72.5092 73.1649 73.2837 73.6052 73.8180 73.8844 74.1795 74.3207 74.4242 74.6924 75.0107 75.4496 75.6622 75.7176 76.0930 76.2906 76.3521 76.5226 76.7535 76.8891 77.0482 78.4264 80.5545 84.2582 88.2475 89.2502 89.6985 271.0061 687.0834 688.1217 688.3586 689.0761 689.9950 690.6491 691.4069 692.3243 693.5096 693.8135 694.0494 694.1667 695.0041 695.2430 695.6302 696.0965 696.1859 696.8913 697.6587 698.0039 698.3858 890.2736 891.5428 899.5392 -0.0000000 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.731391 -0.398574 -0.431187 -0.364552 -0.817674 0.471594 0.498816 0.438013 0.441873 0.461708 -0.906579 0.489747 -0.882263 0.449630 0.490758 0.443912 -0.879453 0.470554 -0.884876 0.480887 -0.933260 0.480745 -0.893936 0.454249 0.452767 -0.904781 0.447368 0.457805 -0.920097 0.476369 0.456302 -0.938451 0.461291 0.470506 -0.902753 0.443811 0.457082 -0.888934 0.439925 0.480561 -0.883368 0.430390 0.470998 -0.912144 0.453101 0.456954 -0.856043 0.451083 0.445857 -0.927663 0.454465 0.471750 -0.888400 0.436484 0.465983 -0.883274 0.433132 0.468782 -0.886422 0.442590 0.443601 -0.931647 0.466718 0.457104 -0.888451 0.474900 0.433226 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2686 9.3986 9.4312 9.3646 8.8177 0.5284 0.5012 0.5620 0.5581 0.5383 8.9066 0.5103 8.8823 0.5504 0.5092 0.5561 8.8795 0.5294 8.8849 0.5191 8.9333 0.5193 8.8939 0.5458 0.5472 8.9048 0.5526 0.5422 8.9201 0.5236 0.5437 8.9385 0.5387 0.5295 8.9028 0.5562 0.5429 8.8889 0.5601 0.5194 8.8834 0.5696 0.5290 8.9121 0.5469 0.5430 8.8560 0.5489 0.5541 8.9277 0.5455 0.5282 8.8884 0.5635 0.5340 8.8833 0.5669 0.5312 8.8864 0.5574 0.5564 8.9316 0.5333 0.5429 8.8885 0.5251 0.5668 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7314 -0.3986 -0.4312 -0.3646 -0.8177 0.4716 0.4988 0.4380 0.4419 0.4617 -0.9066 0.4897 -0.8823 0.4496 0.4908 0.4439 -0.8795 0.4706 -0.8849 0.4809 -0.9333 0.4807 -0.8939 0.4542 0.4528 -0.9048 0.4474 0.4578 -0.9201 0.4764 0.4563 -0.9385 0.4613 0.4705 -0.9028 0.4438 0.4571 -0.8889 0.4399 0.4806 -0.8834 0.4304 0.4710 -0.9121 0.4531 0.4570 -0.8560 0.4511 0.4459 -0.9277 0.4545 0.4718 -0.8884 0.4365 0.4660 -0.8833 0.4331 0.4688 -0.8864 0.4426 0.4436 -0.9316 0.4667 0.4571 -0.8885 0.4749 0.4332 3.6122 1.0132 0.9782 1.0492 1.8379 0.7933 0.7675 0.7906 0.7875 0.8125 1.6670 0.7895 1.6734 0.8158 0.7859 0.8119 1.6902 0.8012 1.6848 0.7905 1.6603 0.7928 1.6694 0.8097 0.8146 1.6501 0.8136 0.8091 1.6418 0.8027 0.8105 1.6539 0.8059 0.8107 1.6520 0.8186 0.8111 1.6884 0.7889 0.7921 1.6823 0.7957 0.8051 1.6334 0.8148 0.8077 1.6998 0.8077 0.7983 1.6522 0.8113 0.8047 1.6756 0.7932 0.8093 1.6795 0.7939 0.8060 1.6702 0.8205 0.8202 1.6547 0.8083 0.8157 1.6800 0.8005 0.7943 3.6122 1.0132 0.9782 1.0492 1.8379 0.7933 0.7675 0.7906 0.7875 0.8125 1.6670 0.7895 1.6734 0.8158 0.7859 0.8119 1.6902 0.8012 1.6848 0.7905 1.6603 0.7928 1.6694 0.8097 0.8146 1.6501 0.8136 0.8091 1.6418 0.8027 0.8105 1.6539 0.8059 0.8107 1.6520 0.8186 0.8111 1.6884 0.7889 0.7921 1.6823 0.7957 0.8051 1.6334 0.8148 0.8077 1.6998 0.8077 0.7983 1.6522 0.8113 0.8047 1.6756 0.7932 0.8093 1.6795 0.7939 0.8060 1.6702 0.8205 0.8202 1.6547 0.8083 0.8157 1.6800 0.8005 0.7943 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8943 0.8068 1.0189 0.8095 0.6568 0.1547 0.1506 0.1208 0.4678 0.2958 0.7887 0.7845 0.6572 0.1430 0.5641 0.5687 0.2226 0.7039 0.7333 0.1916 0.1113 0.2131 0.6383 0.1049 0.1583 0.6246 0.1154 0.6318 0.1318 0.1642 0.7026 0.6979 0.7213 0.6937 0.1879 0.1157 0.5984 0.6915 0.2015 0.1147 0.6635 0.6067 0.1283 0.1919 0.2010 0.7225 0.6818 0.7856 0.5887 0.1993 0.7938 0.6191 0.1106 0.1782 0.6909 0.7186 0.1214 0.7239 0.7620 0.1795 0.6961 0.6107 0.7881 0.6140 0.7920 0.6251 0.1041 0.7143 0.7091 0.6554 0.6427 0.1503 0.6085 0.7915 0 1 0 2 0 3 0 4 4 5 4 19 4 21 5 16 6 10 6 28 7 18 8 16 9 20 9 52 10 11 10 14 11 22 12 13 12 15 12 54 13 18 14 61 16 17 16 23 17 37 18 19 18 24 20 21 20 32 20 63 22 23 22 24 25 26 25 27 25 65 27 40 28 29 28 30 29 34 30 37 31 32 31 33 31 36 31 51 33 58 34 35 34 36 37 38 37 39 39 49 40 41 40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.034721110 -1925.825589995919 -0.84244 1.30765 0.46521 -3.42482 3.59112 0.16630 -29.73652 30.18732 0.45080 0.66880 1.69996 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0781,.3332,2.9748;-.1224,1.6649,2.5783;1.4765,.0342,2.878;-.3259,.1415,4.2779;-.6527,-.5223,2.033;-.4426,-1.4695,2.1418;-1.1724,-3.4832,-1.7799;-3.7151,-.7085,2.7343;.0163,-3.6134,3.0086;-1.0592,1.298,-.4303;-2.2222,-3.2836,-1.582;-2.4544,-3.3995,-.5964;-4.2144,.7879,-.2901;-4.0154,.2697,.5095;-2.388,-2.3064,-1.8184;-3.9551,.2075,-1.0205;-.2407,-3.2848,2.1446;.4838,-3.5105,1.5154;-3.3025,-.801,1.8726;-2.3468,-.5839,2.004;-.6113,.427,-.4917;-.5899,.0672,.4243;-2.7679,-3.4302,.911;-1.9462,-3.5543,1.4152;-3.1251,-2.5805,1.2266;-1.1784,2.663,-3.206;-1.7658,2.7174,-2.4372;-.3362,3.0151,-2.8642;.1363,-3.6294,-2.0773;.4503,-2.8757,-2.6631;.7075,-3.6344,-1.2885;1.9072,.0232,-1.4493;1.0225,.3323,-1.161;2.4516,.8238,-1.6889;.9274,-1.5737,-3.4675;.2274,-1.0144,-3.8359;1.4066,-.9985,-2.839;1.6748,-3.5839,.3096;2.3443,-4.2716,.3247;2.1535,-2.7072,.4212;.9915,3.79,-1.8836;1.0087,4.7389,-2.0229;.9374,3.6586,-.8985;1.1579,3.5146,.7188;2.1047,3.3312,.8557;.6827,2.9042,1.2958;4.3613,.6932,2.151;4.152,-.0617,1.5806;3.675,.6662,2.826;2.7144,-1.244,.6817;2.1564,-.8683,1.3801;2.4785,-.7388,-.1492;-2.294,2.5528,-.5584;-2.3102,3.2459,.1044;-3.1007,1.9843,-.4189;3.8768,2.8848,.7485;4.5253,3.5459,.9971;4.0914,2.072,1.2744;3.3019,2.1937,-1.9599;3.6671,2.4489,-1.0971;2.6005,2.8444,-2.1297;-2.4659,-.7942,-2.0216;-2.2003,-.4943,-2.9204;-1.7696,-.4056,-1.4376;-1.2643,.244,-4.1865;-1.1663,1.1797,-3.8477;-1.6045,.3128,-5.0805; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3407.8081116490 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 1.767e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.121 sec 0 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 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0781,.3332,2.9748;-.1224,1.6649,2.5783;1.4765,.0342,2.878;-.3259,.1415,4.2779;-.6527,-.5223,2.033;-.4426,-1.4695,2.1418;-1.1724,-3.4832,-1.7799;-3.7151,-.7085,2.7343;.0163,-3.6134,3.0086;-1.0592,1.298,-.4303;-2.2222,-3.2836,-1.582;-2.4544,-3.3995,-.5964;-4.2144,.7879,-.2901;-4.0154,.2697,.5095;-2.388,-2.3064,-1.8184;-3.9551,.2075,-1.0205;-.2407,-3.2848,2.1446;.4838,-3.5105,1.5154;-3.3025,-.801,1.8726;-2.3468,-.5839,2.004;-.6113,.427,-.4917;-.5899,.0672,.4243;-2.7679,-3.4302,.911;-1.9462,-3.5543,1.4152;-3.1251,-2.5805,1.2266;-1.1784,2.663,-3.206;-1.7658,2.7174,-2.4372;-.3362,3.0151,-2.8642;.1363,-3.6294,-2.0773;.4503,-2.8757,-2.6631;.7075,-3.6344,-1.2885;1.9072,.0232,-1.4493;1.0225,.3323,-1.161;2.4516,.8238,-1.6889;.9274,-1.5737,-3.4675;.2274,-1.0144,-3.8359;1.4066,-.9985,-2.839;1.6748,-3.5839,.3096;2.3443,-4.2716,.3247;2.1535,-2.7072,.4212;.9915,3.79,-1.8836;1.0087,4.7389,-2.0229;.9374,3.6586,-.8985;1.1579,3.5146,.7188;2.1047,3.3312,.8557;.6827,2.9042,1.2958;4.3613,.6932,2.151;4.152,-.0617,1.5806;3.675,.6662,2.826;2.7144,-1.244,.6817;2.1564,-.8683,1.3801;2.4785,-.7388,-.1492;-2.294,2.5528,-.5584;-2.3102,3.2459,.1044;-3.1007,1.9843,-.4189;3.8768,2.8848,.7485;4.5253,3.5459,.9971;4.0914,2.072,1.2744;3.3019,2.1937,-1.9599;3.6671,2.4489,-1.0971;2.6005,2.8444,-2.1297;-2.4659,-.7942,-2.0216;-2.2003,-.4943,-2.9204;-1.7696,-.4056,-1.4376;-1.2643,.244,-4.1865;-1.1663,1.1797,-3.8477;-1.6045,.3128,-5.0805; -1926.03586155 3407.80811165 -5333.84397320 -9464.31133368 4130.46736047 -3840.16811785 1914.13225630 2.00621880 120.999866558630 120.999866558630 241.999733117261 -124.393095521844 -10.919789045088 -135.312884566932 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5443 -681.3253 -680.8505 -531.3088 -531.2667 -531.2503 -530.9385 -530.7764 -530.7635 -530.7012 -530.6631 -530.6239 -530.6131 -530.6043 -530.5617 -530.5502 -530.3890 -530.2454 -530.2173 -530.2025 -530.1576 -530.0251 -529.9346 -529.7984 -191.7119 -35.2067 -34.0436 -33.7567 -31.8407 -31.4742 -31.1196 -31.0215 -30.9756 -30.8927 -30.7720 -30.6598 -30.6222 -30.5340 -30.4995 -30.4586 -30.3631 -30.2102 -30.1278 -29.9947 -29.9425 -29.8299 -29.7639 -29.7222 -29.5044 -17.4647 -17.3845 -17.2687 -17.1838 -17.0485 -16.8641 -16.7948 -16.7550 -16.6848 -16.6152 -16.6095 -16.4804 -16.4294 -16.4140 -16.4040 -16.3867 -16.2548 -16.1783 -15.9980 -15.9014 -15.8198 -15.7518 -15.6616 -14.8483 -14.7178 -14.0884 -14.0187 -13.8585 -13.7962 -13.6062 -13.5050 -13.3133 -13.1991 -13.0091 -12.8748 -12.6691 -12.5486 -12.5075 -12.4620 -12.4263 -12.3256 -12.2702 -12.2425 -12.0513 -11.9703 -11.7646 -11.6743 -11.6169 -11.5902 -11.2805 -11.1755 -11.0563 -11.0035 -10.8159 -10.7127 -10.6567 -10.6083 -10.5810 -10.5435 -10.4501 -10.4346 -10.4184 -10.3882 -10.3738 -10.3162 -10.0714 -10.0515 -10.0016 -9.9830 -9.9367 -9.7709 -9.6332 1.8026 2.4281 2.6961 3.1177 3.3604 3.5363 3.6761 3.8908 4.3460 4.5781 4.9554 5.0872 5.3920 5.6308 5.7523 6.1091 6.2662 6.4181 6.5012 6.6839 7.2677 7.5267 7.7555 7.7787 7.9168 8.0699 8.1612 8.3587 8.4699 8.5741 8.7269 8.9157 8.9358 9.0196 9.3208 9.4516 9.4918 9.5565 9.6933 9.7514 9.8491 10.0323 10.1313 10.3499 10.7868 11.8232 12.6487 13.4876 14.6530 15.3901 19.9531 20.7325 20.9957 21.3568 21.6974 21.9428 22.2082 22.3863 22.7125 22.8335 22.9497 23.0567 23.1835 23.2544 23.3509 23.5417 23.6060 23.7886 24.0465 24.1035 24.3065 24.4060 24.5067 24.6332 24.6865 24.7977 25.0988 25.1426 25.5724 25.6063 25.8732 25.9284 26.1160 26.3358 26.3779 26.3974 26.5842 26.7150 26.8310 26.9562 27.1596 27.2389 27.4677 27.5644 27.7105 27.8503 28.0693 28.2494 28.3778 28.6744 28.8931 29.0252 29.0558 29.3978 29.4615 29.5582 29.6652 29.7371 29.9191 30.1262 30.2858 30.4043 30.6171 30.6826 30.8005 30.8756 31.0107 31.3853 31.4413 31.5089 31.7222 31.8262 31.9378 32.0765 32.1832 32.3315 32.3522 32.5804 32.6665 32.6932 32.7720 32.8871 32.9703 33.1759 33.2764 33.4128 33.5957 33.6803 33.9390 34.0646 34.2373 34.2956 34.3876 34.7220 35.0183 35.1990 35.4909 35.5754 35.6371 35.7237 35.8780 36.3806 36.8187 36.9446 37.2095 37.2896 37.4937 37.7319 37.9335 38.1166 38.3813 38.4458 38.8549 39.0578 39.3715 39.7508 40.0770 40.8693 41.0327 41.4694 43.1417 43.1941 45.6993 46.1951 46.5102 46.6522 46.6904 46.9735 47.0745 47.1985 47.3158 47.3980 47.4926 47.5078 47.6731 47.6831 47.7664 47.8242 47.8863 47.9114 47.9419 47.9746 47.9854 48.0292 48.0403 48.0926 48.1214 48.1492 48.1615 48.2024 48.2263 48.2540 48.2777 48.2838 48.3137 48.3678 48.4456 48.4779 48.5091 48.5589 48.5930 48.6549 48.6668 48.7659 48.8340 48.8574 48.9025 48.9299 48.9556 49.0032 49.0830 49.1531 49.1668 49.3006 49.5324 49.5627 49.8205 50.0976 50.1412 50.1650 50.5385 50.6122 50.7441 50.8425 51.1461 51.5005 51.6327 51.7611 52.0770 52.2754 52.6655 52.9599 53.0266 53.1411 53.2513 53.3666 53.4628 53.6020 53.6540 53.7907 53.8541 54.1614 54.2255 54.3751 54.5649 54.8283 54.9070 55.4508 55.6627 56.5070 56.9278 57.4257 62.6000 65.3675 66.2965 67.3048 67.5670 67.7958 68.0289 68.2168 68.4301 68.7274 69.0219 69.0837 69.1216 69.2445 69.5362 69.6883 69.9155 70.2615 70.2852 70.5863 71.0406 71.2403 71.8489 72.3210 72.5091 73.1649 73.2838 73.6052 73.8181 73.8844 74.1796 74.3207 74.4242 74.6924 75.0108 75.4501 75.6623 75.7175 76.0932 76.2907 76.3522 76.5228 76.7536 76.8892 77.0483 78.4262 80.5545 84.2581 88.2476 89.2501 89.6983 271.0058 687.0831 688.1218 688.3595 689.0765 689.9952 690.6493 691.4071 692.3247 693.5095 693.8136 694.0492 694.1669 695.0052 695.2433 695.6302 696.0969 696.1862 696.8915 697.6589 698.0043 698.3854 890.2747 891.5428 899.5397 -0.0000000 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 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.731369 -0.398568 -0.431169 -0.364554 -0.817671 0.471595 0.498819 0.438009 0.441877 0.461700 -0.906600 0.489750 -0.882258 0.449625 0.490763 0.443909 -0.879462 0.470556 -0.884867 0.480884 -0.933256 0.480743 -0.893924 0.454246 0.452762 -0.904783 0.447367 0.457803 -0.920082 0.476366 0.456297 -0.938438 0.461287 0.470503 -0.902764 0.443813 0.457084 -0.888931 0.439923 0.480560 -0.883364 0.430388 0.470997 -0.912137 0.453100 0.456951 -0.856067 0.451091 0.445867 -0.927666 0.454464 0.471750 -0.888349 0.436463 0.465966 -0.883275 0.433133 0.468785 -0.886426 0.442591 0.443602 -0.931649 0.466718 0.457105 -0.888438 0.474896 0.433220 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2686 9.3986 9.4312 9.3646 8.8177 0.5284 0.5012 0.5620 0.5581 0.5383 8.9066 0.5102 8.8823 0.5504 0.5092 0.5561 8.8795 0.5294 8.8849 0.5191 8.9333 0.5193 8.8939 0.5458 0.5472 8.9048 0.5526 0.5422 8.9201 0.5236 0.5437 8.9384 0.5387 0.5295 8.9028 0.5562 0.5429 8.8889 0.5601 0.5194 8.8834 0.5696 0.5290 8.9121 0.5469 0.5430 8.8561 0.5489 0.5541 8.9277 0.5455 0.5283 8.8883 0.5635 0.5340 8.8833 0.5669 0.5312 8.8864 0.5574 0.5564 8.9316 0.5333 0.5429 8.8884 0.5251 0.5668 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7314 -0.3986 -0.4312 -0.3646 -0.8177 0.4716 0.4988 0.4380 0.4419 0.4617 -0.9066 0.4898 -0.8823 0.4496 0.4908 0.4439 -0.8795 0.4706 -0.8849 0.4809 -0.9333 0.4807 -0.8939 0.4542 0.4528 -0.9048 0.4474 0.4578 -0.9201 0.4764 0.4563 -0.9384 0.4613 0.4705 -0.9028 0.4438 0.4571 -0.8889 0.4399 0.4806 -0.8834 0.4304 0.4710 -0.9121 0.4531 0.4570 -0.8561 0.4511 0.4459 -0.9277 0.4545 0.4717 -0.8883 0.4365 0.4660 -0.8833 0.4331 0.4688 -0.8864 0.4426 0.4436 -0.9316 0.4667 0.4571 -0.8884 0.4749 0.4332 3.6122 1.0132 0.9783 1.0492 1.8379 0.7933 0.7675 0.7906 0.7875 0.8125 1.6670 0.7895 1.6734 0.8158 0.7859 0.8119 1.6902 0.8012 1.6848 0.7905 1.6603 0.7928 1.6694 0.8097 0.8146 1.6500 0.8136 0.8091 1.6418 0.8027 0.8105 1.6540 0.8059 0.8107 1.6519 0.8186 0.8111 1.6884 0.7889 0.7921 1.6823 0.7957 0.8051 1.6334 0.8148 0.8077 1.6998 0.8077 0.7983 1.6521 0.8113 0.8047 1.6757 0.7932 0.8093 1.6795 0.7939 0.8060 1.6701 0.8205 0.8202 1.6547 0.8083 0.8157 1.6801 0.8005 0.7943 3.6122 1.0132 0.9783 1.0492 1.8379 0.7933 0.7675 0.7906 0.7875 0.8125 1.6670 0.7895 1.6734 0.8158 0.7859 0.8119 1.6902 0.8012 1.6848 0.7905 1.6603 0.7928 1.6694 0.8097 0.8146 1.6500 0.8136 0.8091 1.6418 0.8027 0.8105 1.6540 0.8059 0.8107 1.6519 0.8186 0.8111 1.6884 0.7889 0.7921 1.6823 0.7957 0.8051 1.6334 0.8148 0.8077 1.6998 0.8077 0.7983 1.6521 0.8113 0.8047 1.6757 0.7932 0.8093 1.6795 0.7939 0.8060 1.6701 0.8205 0.8202 1.6547 0.8083 0.8157 1.6801 0.8005 0.7943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8943 0.8069 1.0189 0.8095 0.6568 0.1547 0.1506 0.1208 0.4678 0.2958 0.7887 0.7845 0.6572 0.1430 0.5641 0.5687 0.2226 0.7039 0.7333 0.1916 0.1113 0.2131 0.6383 0.1049 0.1583 0.6246 0.1154 0.6318 0.1318 0.1642 0.7026 0.6979 0.7213 0.6937 0.1879 0.1157 0.5984 0.6915 0.2015 0.1147 0.6635 0.6067 0.1283 0.1919 0.2010 0.7225 0.6818 0.7856 0.5887 0.1993 0.7938 0.6191 0.1106 0.1782 0.6909 0.7186 0.1214 0.7239 0.7620 0.1795 0.6960 0.6107 0.7881 0.6140 0.7920 0.6251 0.1041 0.7143 0.7091 0.6554 0.6427 0.1504 0.6085 0.7916 0 1 0 2 0 3 0 4 4 5 4 19 4 21 5 16 6 10 6 28 7 18 8 16 9 20 9 52 10 11 10 14 11 22 12 13 12 15 12 54 13 18 14 61 16 17 16 23 17 37 18 19 18 24 20 21 20 32 20 63 22 23 22 24 25 26 25 27 25 65 27 40 28 29 28 30 29 34 30 37 31 32 31 33 31 36 31 51 33 58 34 35 34 36 37 38 37 39 39 49 40 41 40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.034721110 -1925.825576142643 -0.84244 1.30766 0.46522 -3.42482 3.59112 0.16630 -29.73652 30.18727 0.45076 0.66878 1.69991