Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N F C F F N C C C C C H H H H H H 1 2 1 3 1 1 2 3 3 3 3 3 4 4 4 4 4 4 176.07121279999996 AuxInfo=1/0/N:10,9,11,8,12,4,5,6,1,3,7,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3/rA:18nFNFCFFNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s8;s9;s10;s7s11;s8;s9;s10;s10;s11;s12;/rC:1.5397,1.3862,.6773;1.7638,.0346,.7025;1.0702,-.3676,1.8129;.9614,-.4977,-.446;1.1713,-1.8147,-.3885;1.5874,-.0092,-1.5196;-.4048,-.2082,-.4836;-.8478,1.049,-.9237;-2.0665,1.5067,-.6668;-3.079,.7656,.1505;-2.549,-.5871,.5131;-1.3184,-.9968,.2327;-.1559,1.6132,-1.5291;-2.3365,2.4677,-1.0829;-3.3371,1.3326,1.0535;-4.0198,.6712,-.4034;-3.2008,-1.2803,1.0269;-.9832,-1.9847,.5061; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 654 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F4H6N2_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 864 ENuc 797.7023756747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.698e-05 Time for diagonalization 0.237 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 0.424 sec 9 7 9 6 9 9 7 6 6 6 6 6 1 1 1 1 1 1 176.07121279999996 AuxInfo=1/0/N:10,9,11,8,12,4,5,6,1,3,7,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3/rA:18nFNFCFFNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s8;s9;s10;s7s11;s8;s9;s10;s10;s11;s12;/rC:1.5397,1.3862,.6773;1.7638,.0346,.7025;1.0702,-.3676,1.8129;.9614,-.4977,-.446;1.1713,-1.8147,-.3885;1.5874,-.0092,-1.5196;-.4048,-.2082,-.4836;-.8478,1.049,-.9237;-2.0665,1.5067,-.6668;-3.079,.7656,.1505;-2.549,-.5871,.5131;-1.3184,-.9968,.2327;-.1559,1.6132,-1.5291;-2.3365,2.4677,-1.0829;-3.3371,1.3326,1.0535;-4.0198,.6712,-.4034;-3.2008,-1.2803,1.0269;-.9832,-1.9847,.5061; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 176.07121279999996 AuxInfo=1/0/N:10,9,11,8,12,4,5,6,1,3,7,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3/rA:18nFNFCFFNC3C3CC3C3HHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s8;s9;s10;s7s11;s8;s9;s10;s10;s11;s12;/rC:1.5397,1.3862,.6773;1.7638,.0346,.7025;1.0702,-.3676,1.8129;.9614,-.4977,-.446;1.1713,-1.8147,-.3885;1.5874,-.0092,-1.5196;-.4048,-.2082,-.4836;-.8478,1.049,-.9237;-2.0665,1.5067,-.6668;-3.079,.7656,.1505;-2.549,-.5871,.5131;-1.3184,-.9968,.2327;-.1559,1.6132,-1.5291;-2.3365,2.4677,-1.0829;-3.3371,1.3326,1.0535;-4.0198,.6712,-.4034;-3.2008,-1.2803,1.0269;-.9832,-1.9847,.5061; -739.35601907 797.70237567 -1537.05839475 -2603.62674774 1066.56835299 -1477.14684935 737.79083028 2.00212145 45.999991199818 45.999991199818 91.999982399636 -26.997290978123 -1.782101055044 -28.779392033166 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 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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 -700.4504 -700.4486 -700.3332 -700.3052 -416.4522 -412.2365 -302.2495 -296.0085 -296.0073 -295.0131 -294.7826 -294.7802 -43.2457 -42.4073 -40.9881 -40.2285 -32.7263 -28.9703 -27.1673 -25.9155 -24.0554 -22.3592 -21.5332 -20.9979 -20.4283 -20.2598 -19.1729 -18.9063 -17.3834 -17.3583 -17.0260 -16.8941 -16.7767 -16.2694 -16.0134 -15.6265 -15.4122 -15.0108 -14.9808 -14.6909 -13.5979 -12.9726 -12.0473 -11.9826 -9.6513 -7.5587 1.8787 1.9751 2.4447 2.6694 3.0106 3.2206 3.3807 3.5869 3.6454 3.9864 4.0413 4.4023 4.6804 5.1798 5.5085 5.7863 6.0798 6.1335 6.4932 6.7806 6.9740 7.2720 7.3115 7.7886 7.8521 8.4904 8.5892 8.6962 8.9367 8.9612 9.2458 9.6791 9.7551 9.8512 10.0114 10.0800 10.3012 10.9718 11.1531 11.2549 11.5598 11.8230 11.8881 11.9748 12.2165 12.4312 12.5495 13.0272 13.1109 13.5564 13.6429 13.9657 14.2716 14.3965 14.5692 14.7581 15.0752 15.4030 15.6183 16.0528 16.7427 16.9173 17.0641 17.3341 17.4282 17.8924 18.0709 18.3649 18.3859 18.7074 18.7537 18.8184 19.6380 19.9555 20.0363 20.3816 20.8094 21.1691 21.3757 21.8214 22.1704 22.2479 22.3956 23.2222 23.4347 23.7305 23.8973 23.9730 24.1603 24.3301 24.4159 24.9674 25.2179 25.4031 25.6733 25.9055 26.0510 26.3704 26.7266 26.9319 27.0392 27.5462 28.0025 28.0326 28.7262 28.8804 29.0369 29.2386 29.3091 29.6688 30.0694 30.2707 30.4054 31.0315 31.4063 31.4921 31.7940 31.8816 32.1659 32.5433 32.7602 33.3466 33.4988 33.9700 34.3580 34.4447 34.8398 35.0203 35.2545 35.5486 35.8788 36.1129 36.5376 36.8004 37.3634 38.3135 38.4111 39.2832 39.4246 39.7957 40.4321 40.9782 41.2154 41.4825 41.7885 42.2784 42.3767 43.2831 43.6739 44.2999 45.0553 45.2070 45.5414 45.7310 46.2293 46.8734 47.4803 47.6353 48.0166 48.2728 48.7937 48.8932 49.2243 49.4489 49.8809 50.2066 50.4206 50.4726 50.6752 50.9683 51.1889 51.6241 51.9133 51.9288 52.2216 52.4978 52.7988 53.2480 53.3167 53.4732 53.7738 54.0545 54.2254 54.4523 54.6760 54.7225 55.1751 55.2322 55.6875 56.0219 56.0959 56.1496 56.9546 57.2257 57.4495 57.7527 57.8645 58.5532 58.8105 59.2126 59.3985 59.7682 59.8915 60.1771 60.3038 60.4156 60.8797 61.1217 61.2203 61.7413 61.9013 62.1969 62.3675 62.7429 62.8429 63.2531 63.7130 63.9824 64.2409 64.4391 65.0387 65.4510 65.7605 66.0795 66.1737 66.4136 66.6531 66.9005 67.6191 67.6260 67.8346 68.3390 68.6030 68.8853 69.0238 69.2587 69.4948 70.3712 70.5454 71.0082 71.1258 71.5150 71.8974 72.1406 72.2947 72.4139 73.2209 73.4615 73.8997 74.2971 74.5674 74.8093 75.5416 75.8528 75.9980 76.3903 76.5381 76.7258 76.8702 77.4955 77.5984 77.7062 78.4172 78.8108 79.4588 79.7154 79.8676 80.3240 80.7984 81.0235 81.1842 81.5944 81.8928 82.1229 82.4091 82.7384 83.3370 83.9945 84.1183 84.5300 85.1268 85.2661 85.5693 86.1778 86.4554 87.6840 87.8451 88.6518 88.9200 89.2670 89.3602 89.7136 90.1387 90.5302 90.8516 90.9810 91.2022 91.8515 92.0129 92.3594 93.3600 93.8875 94.1145 94.6361 94.9468 95.4248 95.9271 96.3948 97.1197 97.5179 97.8929 98.5659 99.0197 99.0682 99.4224 99.7502 100.4190 100.5143 100.8368 101.0564 101.4295 101.6571 101.8562 102.2037 103.8135 104.2897 104.9068 105.0966 105.9541 106.4684 106.5710 107.0847 108.0278 108.1588 108.6354 110.0504 110.2220 110.4889 111.7551 112.4510 112.5498 112.8520 113.0619 113.4214 114.4948 114.9395 115.7076 115.8487 116.1291 116.9018 117.5348 117.7878 118.4330 119.1109 119.7224 120.1391 120.6884 120.8405 120.8813 121.1655 121.7428 121.9371 122.3375 123.4684 124.4444 124.9492 125.3616 126.6266 126.7328 127.1058 127.1527 127.6017 128.1284 129.4290 130.0214 131.2221 131.2953 132.4851 132.8688 133.7582 135.2105 135.6881 136.0599 136.8613 137.0749 138.2422 139.0599 140.4094 140.9278 141.5878 141.7571 142.5100 142.5884 142.9532 143.9761 144.1980 144.2968 144.7639 145.6415 145.6811 146.0888 146.1964 146.6353 147.2770 147.7906 147.9285 148.0684 148.5115 149.1120 149.8015 150.7257 150.8629 151.2252 151.3683 151.8769 152.4641 152.5477 153.4919 153.7789 153.9421 154.3507 154.5167 155.1046 155.4172 155.8095 156.0670 156.3491 157.2499 157.5148 157.6174 157.7415 157.9118 158.8793 158.9201 160.1393 160.7599 160.8302 161.0385 161.1636 161.6411 162.0753 162.2618 162.8229 162.8804 163.4140 163.5846 163.9309 164.4516 164.5072 164.8152 166.0927 166.2416 166.5347 167.2977 167.6852 168.0373 168.1193 168.7857 168.8228 169.3890 169.8916 170.0220 170.3485 170.9418 171.1824 171.3906 171.5415 172.1341 172.2173 172.4888 172.5245 172.9290 173.2135 173.6246 174.4764 174.6674 174.9213 175.0726 175.3271 175.4111 176.1103 176.2461 176.5660 177.2970 177.8067 178.0773 178.1586 178.7027 178.7256 179.1157 179.3346 179.7670 180.1997 180.2673 180.5994 181.1991 181.3269 181.6076 182.2322 182.3478 182.7802 182.8228 183.0911 183.2274 184.0121 184.2581 184.7131 184.7848 185.4237 185.4354 186.1817 186.6092 187.0975 188.0337 188.2602 189.1419 189.2939 189.5477 189.8378 190.4805 190.5609 190.7424 191.3228 191.9236 192.3203 192.6443 192.9078 193.3052 193.9322 194.1301 194.9645 195.2301 195.5129 196.1926 196.5977 196.9700 197.2250 198.2959 199.0951 199.6177 199.9020 200.8824 201.5306 202.1787 202.7805 203.1273 203.9284 204.3621 204.9692 205.1188 205.7386 206.4820 206.9686 207.5304 207.5704 207.8562 208.4101 209.2561 209.2735 209.6051 209.7105 210.9023 211.1706 211.2874 211.7983 212.1635 212.9665 213.4668 213.7904 214.0723 214.6611 216.0633 216.1059 216.3158 216.9133 217.0477 217.3475 217.9857 218.5793 218.9179 219.2384 219.9379 220.2913 220.6747 221.8484 222.3104 222.6627 223.3058 223.5179 224.2562 224.7792 225.3219 225.3477 225.6985 225.7821 226.6318 227.2551 227.4324 228.2285 228.4574 229.1144 229.2660 230.2824 230.6141 231.5458 231.5635 232.4594 233.5126 234.2535 234.7747 235.2673 235.3816 235.5937 235.9492 236.7306 237.2830 237.5917 237.9330 238.0864 238.4006 238.6519 239.6519 239.7764 240.4738 241.6386 241.8657 243.3502 243.3697 243.7351 243.9482 244.4987 245.8508 246.1191 246.3669 246.5326 247.4927 250.2751 250.5564 250.8627 251.0756 251.3498 252.3037 253.0537 255.1408 255.2349 255.5169 258.4241 258.7623 260.1636 260.4538 260.5744 261.7147 262.3989 263.3660 264.5418 264.8904 265.5290 266.6537 266.8054 267.2656 267.7563 268.1287 268.9022 270.1989 271.1455 271.5851 272.0996 272.7941 272.9572 273.6570 274.4363 276.2326 277.3126 279.1549 280.3311 281.0998 281.1792 282.1082 282.1748 282.2013 283.2006 284.0009 286.6164 288.4854 289.7450 291.2159 291.7271 292.2443 298.2036 300.0379 300.4232 302.1498 302.5546 307.9726 312.9502 314.6674 317.8801 318.0677 318.1758 318.2576 318.3104 318.3801 318.5791 318.5854 318.6537 318.7155 318.7876 318.8790 319.1386 319.4512 319.5386 320.7287 321.0605 323.3816 324.2919 324.8071 325.1931 325.4704 326.3776 328.1232 328.6534 328.9564 332.3213 334.6000 336.6491 336.8886 337.5864 338.4088 339.9840 340.4499 342.0021 342.3458 343.9595 344.3335 345.9156 348.9799 349.0675 349.2924 350.0056 362.4163 362.9992 367.3152 407.0412 407.0971 407.2063 407.5914 407.7634 407.8454 408.6116 409.7099 410.1668 410.8243 412.7848 414.0100 414.1531 414.3569 418.7530 419.3541 420.4518 421.8513 422.4956 427.5930 428.6714 429.5876 431.2229 432.1788 434.5966 436.0008 436.1756 438.3821 442.8953 443.3678 443.8372 445.1477 445.5774 446.3737 447.6319 449.1406 450.6446 450.7435 452.8111 453.3027 455.9432 457.4886 459.3512 459.5291 460.4530 462.3549 465.4905 465.8085 467.0511 469.0614 470.6790 470.9651 783.1748 786.4304 790.7059 806.2107 810.0831 810.4989 1033.4809 1049.0684 1505.2223 1505.3725 1508.8518 1517.8241 4044.8813 4047.6424 4052.7650 4070.2154 4072.3950 4072.8320 5393.7063 5411.6265 7822.4712 7822.5874 7826.6732 7837.9120 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N F C F F N C C C C C H H H H H H -0.212492 0.248571 -0.211841 0.657957 -0.248320 -0.249649 -0.317580 0.073825 -0.168440 0.030041 -0.166088 0.066825 0.113086 0.086791 0.049502 0.045944 0.086795 0.115074 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N F C F F N C C C C C H H H H H H 0.168138 -0.160458 0.169435 -1.168117 0.416486 0.414063 0.374623 -0.045989 0.067777 0.081882 0.067496 -0.045405 -0.059123 -0.066148 -0.043962 -0.044653 -0.066249 -0.059797 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N F C F F N C C C C C H H H H H H 9.2125 6.7514 9.2118 5.3420 9.2483 9.2496 7.3176 5.9262 6.1684 5.9700 6.1661 5.9332 0.8869 0.9132 0.9505 0.9541 0.9132 0.8849 9.0000 7.0000 9.0000 6.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2125 0.2486 -0.2118 0.6580 -0.2483 -0.2496 -0.3176 0.0738 -0.1684 0.0300 -0.1661 0.0668 0.1131 0.0868 0.0495 0.0459 0.0868 0.1151 0.9510 2.6935 0.9518 4.1623 1.0477 1.0482 3.0757 3.7757 3.8088 3.8354 3.8093 3.7761 0.9950 0.9971 0.9846 0.9814 0.9969 0.9936 0.9510 2.6935 0.9518 4.1623 1.0477 1.0482 3.0757 3.7757 3.8088 3.8354 3.8093 3.7761 0.9950 0.9971 0.9846 0.9814 0.9969 0.9936 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8862 0.8878 0.9077 1.0358 1.0378 1.0683 0.9949 0.9967 1.7900 0.9735 0.9468 0.9776 0.9462 0.9649 0.9689 1.7913 0.9781 0.9732 0 1 1 2 1 3 3 4 3 5 3 6 6 7 6 11 7 8 7 12 8 9 8 13 9 10 9 14 9 15 10 11 10 16 11 17 -740.596355460 -0.011453853 -740.607809312498 -18.13241 17.29032 -0.84209 3.39049 -3.29182 0.09867 -0.94054 0.80936 -0.13118 0.85794 2.18070