Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5454,-1.0753,1.53;-2.4449,-.0453,-.0738;-1.1064,.8375,-.3104;-2.5056,-.8271,-1.4595;-3.5476,1.0847,-.2767;4.5643,-1.6557,-.2531;5.0568,.2541,.5679;4.2726,-.5417,.1094;2.4904,1.2029,-.0351;.1876,.4361,-.1958;2.875,-.1427,-.0021;1.1278,1.4542,-.1383;.5913,-.8912,-.1643;1.9406,-1.1657,-.0752;3.4196,2.3816,.0058;-3.3702,-1.9449,-1.64;-3.9832,1.9012,.8059;.7831,2.4791,-.1811;-.1139,-1.708,-.2023;2.2691,-2.1942,-.0577;4.2274,2.3,-.719;2.8639,3.291,-.2159;3.88,2.4967,.9851;-3.2892,-2.6465,-.8088;-3.0605,-2.4341,-2.5597;-4.4073,-1.6228,-1.7374;-3.2335,2.6549,1.049;-4.1934,1.3035,1.6937;-4.8937,2.3959,.4783; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1527.3304527271 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.691e-06 Time for diagonalization 0.281 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.422 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5454,-1.0753,1.53;-2.4449,-.0453,-.0738;-1.1064,.8375,-.3104;-2.5056,-.8271,-1.4595;-3.5476,1.0847,-.2767;4.5643,-1.6557,-.2531;5.0567,.2541,.5679;4.2726,-.5417,.1094;2.4904,1.2029,-.0351;.1876,.4361,-.1958;2.875,-.1427,-.0021;1.1278,1.4542,-.1383;.5913,-.8912,-.1643;1.9406,-1.1657,-.0752;3.4196,2.3816,.0058;-3.3702,-1.9449,-1.64;-3.9832,1.9012,.8059;.7831,2.4791,-.1811;-.1139,-1.708,-.2023;2.2691,-2.1942,-.0577;4.2274,2.3,-.719;2.8639,3.291,-.2159;3.88,2.4967,.9851;-3.2892,-2.6465,-.8088;-3.0605,-2.4341,-2.5597;-4.4073,-1.6228,-1.7374;-3.2335,2.6549,1.049;-4.1934,1.3035,1.6937;-4.8937,2.3959,.4783; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5454,-1.0753,1.53;-2.4449,-.0453,-.0738;-1.1064,.8375,-.3104;-2.5056,-.8271,-1.4595;-3.5476,1.0847,-.2767;4.5643,-1.6557,-.2531;5.0568,.2541,.5679;4.2726,-.5417,.1094;2.4904,1.2029,-.0351;.1876,.4361,-.1958;2.875,-.1427,-.0021;1.1278,1.4542,-.1383;.5913,-.8912,-.1643;1.9406,-1.1657,-.0752;3.4196,2.3816,.0058;-3.3702,-1.9449,-1.64;-3.9832,1.9012,.8059;.7831,2.4791,-.1811;-.1139,-1.708,-.2023;2.2691,-2.1942,-.0577;4.2274,2.3,-.719;2.8639,3.291,-.2159;3.88,2.4967,.9851;-3.2892,-2.6465,-.8088;-3.0605,-2.4341,-2.5597;-4.4073,-1.6228,-1.7374;-3.2335,2.6549,1.049;-4.1934,1.3035,1.6937;-4.8937,2.3959,.4783; -1520.70437056 1527.33045273 -3048.03482329 -5124.88246332 2076.84764004 -3036.87198642 1516.16761586 2.00299225 72.000068904368 72.000068904368 144.000137808736 -108.027864755022 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.6373 -2103.7625 -525.2253 -524.8816 -524.8412 -524.1201 -524.0893 -399.0651 -282.4081 -281.6070 -281.5786 -281.4057 -281.0572 -280.6017 -280.3435 -280.2813 -279.8394 -218.2227 -184.9759 -162.5288 -162.3739 -162.3726 -134.7283 -134.7057 -134.6632 -37.1477 -33.8620 -32.5271 -32.1760 -32.1108 -27.7531 -25.4272 -24.9915 -24.2396 -22.8949 -22.8043 -22.6168 -21.8720 -20.4559 -19.9750 -18.7459 -18.1386 -18.0161 -17.9210 -17.6044 -17.0794 -16.5181 -16.3465 -16.0934 -15.8339 -15.5771 -15.4934 -15.3600 -14.8475 -14.5302 -14.3385 -14.1003 -13.6956 -13.2851 -12.8264 -12.7477 -12.5896 -12.0976 -11.9921 -11.6835 -11.1639 -11.1258 -10.7790 -9.9446 -9.7891 -9.5307 -9.3792 -0.2125 1.1449 2.0273 2.9015 3.0728 3.2399 3.3067 3.5017 3.7308 3.9811 4.1248 4.1515 4.7295 4.8027 5.0270 5.2360 5.3424 5.4175 5.5403 5.7693 5.8335 6.0317 6.1630 6.6506 6.7412 7.0152 7.0379 7.1223 7.5053 7.6240 7.6973 7.8721 7.9850 8.2460 8.4478 8.5054 8.7154 8.9416 9.0016 9.1885 9.4630 9.7366 9.7707 10.0319 10.5019 10.7241 10.8536 10.8921 11.2697 11.3390 11.5649 11.5833 11.6774 11.8940 12.1192 12.2336 12.3349 12.4086 12.4955 12.8781 13.0280 13.0553 13.1293 13.2278 13.3917 13.8166 13.9108 14.0488 14.0910 14.2045 14.2911 14.4786 14.5875 14.7949 14.8316 14.9867 15.0779 15.2558 15.3180 15.4774 15.6978 15.8253 15.9019 16.2106 16.3500 16.5165 16.6590 17.0369 17.3741 17.4761 17.7294 18.0020 18.3193 18.4208 18.6855 18.8392 19.0401 19.3357 19.3910 19.6194 19.6947 19.9078 19.9937 20.3624 20.4998 20.7086 20.8630 21.0179 21.4745 21.8366 22.0787 22.2335 22.2877 22.6852 22.8067 22.8975 23.0007 23.2830 23.5088 23.6612 23.8713 24.2402 24.4366 24.5621 24.8146 24.9389 25.0145 25.4056 25.5550 25.8817 25.9938 26.3446 26.5826 26.7438 26.9923 27.0815 27.4907 27.5580 27.8143 28.1087 28.1673 28.4348 28.5827 28.7981 29.1226 29.2851 29.6543 29.8354 29.9528 30.1011 30.4420 30.5209 30.7777 30.8179 31.0836 31.5244 31.6078 31.7794 32.1997 32.3707 32.5817 32.8672 33.1575 33.4876 33.9454 34.2375 34.3501 34.5849 34.6364 35.2084 35.4022 35.7044 36.2552 36.3338 36.3735 36.5498 37.1156 37.5475 37.5626 37.9334 38.1718 38.4656 38.8060 38.8308 39.0153 39.3952 39.6286 39.8718 40.1063 40.3654 40.6117 40.7373 40.8660 41.1058 41.1643 41.3054 41.3585 41.6313 41.8952 42.1356 42.3075 42.3865 42.6235 42.8303 43.0690 43.2395 43.4379 43.5208 43.6432 44.0926 44.3834 44.5405 44.7390 44.8708 45.1007 45.3044 45.3459 45.6265 46.0099 46.2744 46.6618 46.7367 47.0736 47.1812 47.3174 47.5568 47.7566 47.9756 48.4087 48.5868 48.6845 49.1541 49.4493 49.7847 50.0334 50.3764 50.5854 50.5994 51.5180 51.6158 51.8080 52.4909 53.2036 53.4248 53.6645 54.1278 54.2145 54.5544 54.6474 55.1268 55.2298 55.3482 55.9660 56.1945 56.5021 56.7390 56.8756 57.2308 57.3095 57.5755 57.9202 58.3146 58.8832 59.2794 59.6398 59.9050 60.2430 60.5532 60.8934 61.0568 61.6691 61.9218 62.3455 62.6245 63.0161 63.1296 63.4703 63.8115 64.0725 64.3070 64.5579 64.7578 64.8999 65.6341 65.9757 66.3439 66.5211 67.1816 67.8250 68.6435 69.1663 69.3361 69.6615 70.0464 70.9833 71.3274 71.4546 71.5862 71.8937 71.9683 72.3019 72.6026 72.7156 73.0836 73.6310 74.4149 74.9211 75.0063 75.3737 75.5737 76.0627 76.2515 76.6921 76.8865 77.0915 77.2580 77.3658 77.7808 77.9938 78.1176 78.3143 78.4367 78.6089 78.9475 79.0811 79.3161 79.5638 80.3117 80.3951 80.6871 80.7733 80.9732 81.0761 81.3840 81.5413 81.6166 81.7767 81.9645 82.2645 82.4446 82.8566 83.0031 83.1574 83.4208 83.6322 83.7500 83.8734 84.0739 84.4572 84.7751 84.9938 85.1567 85.3647 85.6567 85.7855 86.0586 86.4770 86.9304 87.1454 87.6963 87.9444 88.2241 88.5053 88.8289 89.1451 89.3032 89.4275 89.7278 89.7949 90.0916 90.2757 90.3614 91.2115 91.5358 91.7534 92.0020 92.2535 92.3454 92.4582 92.6339 92.7509 93.4313 93.6397 93.8571 94.2548 94.7938 95.0952 95.1445 95.7548 95.9430 96.1592 96.4261 96.8056 96.9703 96.9862 97.2185 97.6062 98.0607 98.3939 98.7422 98.8194 99.2593 99.9254 100.0845 100.1894 100.2586 100.5492 100.8012 100.8893 101.3145 101.5733 101.6799 101.7412 102.2451 103.1310 103.5373 103.7618 104.4096 104.8562 105.1461 105.4911 105.6639 105.7040 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