Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se F N C C H H H H H H H H 1 2 3 1 4 4 5 5 5 5 5 5 5 5 149.99320319999998 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNSe3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.094,-.6128,1.2805;.707,-.1769,-.3645;1.004,1.5239,-.3299;-1.0191,-.2812,-.3125;-1.8942,.1478,.7974;-3.3246,-.2379,.476;2.0592,-.8828,1.4392;.6989,-.0846,2.0526;-1.4444,-.2745,-1.2358;-1.8106,1.2246,.9563;-1.5763,-.3712,1.7022;-3.9674,.0604,1.3022;-3.6918,.2691,-.4165;-3.4289,-1.3134,.3434; 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 391 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH8N2Se_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 76 Dim 614 ENuc 515.9073262488 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 7.267e-05 Time for diagonalization 0.083 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.146 sec 7 34 9 7 6 6 1 1 1 1 1 1 1 1 149.99320319999998 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNSe3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.094,-.6128,1.2805;.707,-.1769,-.3645;1.004,1.5239,-.3299;-1.0191,-.2812,-.3125;-1.8942,.1478,.7974;-3.3246,-.2379,.476;2.0592,-.8828,1.4392;.6989,-.0846,2.0526;-1.4444,-.2745,-1.2358;-1.8106,1.2246,.9563;-1.5763,-.3712,1.7022;-3.9674,.0604,1.3022;-3.6918,.2691,-.4165;-3.4289,-1.3134,.3434; 1 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 8 149.99320319999998 AuxInfo=1/0/N:6,5,3,1,4,2/CRV:6.3/rA:14nNSe3FNCCHHHHHHHH/rB:s1;s2;s2;s4;s5;s1;s1;s4;s5;s5;s6;s6;s6;/rC:1.094,-.6128,1.2805;.707,-.1769,-.3645;1.004,1.5239,-.3299;-1.0191,-.2812,-.3125;-1.8942,.1478,.7974;-3.3246,-.2379,.476;2.0592,-.8828,1.4392;.6989,-.0846,2.0526;-1.4444,-.2745,-1.2358;-1.8106,1.2246,.9563;-1.5763,-.3712,1.7022;-3.9674,.0604,1.3022;-3.6918,.2691,-.4165;-3.4289,-1.3134,.3434; -2690.18610165 515.90732625 -3206.09342789 -4748.64401622 1542.55058832 -5377.96154602 2687.77544437 2.00089690 37.999995838406 37.999995838406 75.999991676812 -37.833416358428 -1.672041184241 -39.505457542670 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 -12477.5244 -1632.7319 -1463.3589 -1463.3168 -1463.3007 -704.0998 -417.1083 -417.0666 -300.4755 -298.4625 -240.5610 -181.0785 -180.9992 -180.9023 -75.8578 -75.8101 -75.6667 -75.6047 -75.5496 -44.5825 -36.8104 -34.8855 -30.1986 -27.7924 -25.6166 -23.4366 -23.0248 -22.1897 -21.4252 -20.9655 -20.5278 -20.0587 -18.2559 -17.3438 -17.0659 -16.8534 -16.5854 -15.3644 -4.1626 -3.8169 -2.4685 -1.8118 -1.4116 -1.3332 -0.7793 -0.3109 0.0760 0.2257 0.4900 1.2270 1.3123 1.5351 1.5913 2.1871 2.3977 2.5675 3.1549 3.3162 3.3671 4.0363 4.2334 4.4025 5.4075 5.7825 6.0720 6.3357 6.3945 6.6815 6.8171 7.1573 7.3636 7.4875 7.8029 8.0234 8.3063 8.3578 8.8118 9.1841 9.2804 10.0234 10.2300 11.0292 11.7986 12.0413 12.1586 12.6273 13.0640 13.7208 13.9678 14.3847 14.7788 15.1180 15.4660 16.1924 16.3056 16.8237 17.0275 17.3409 18.2206 18.4848 18.6605 19.2908 19.5812 19.8582 20.3074 20.5346 20.5727 21.2954 21.8156 21.9106 22.0557 22.6694 23.0689 23.1625 23.5406 23.9446 24.2730 24.4415 24.8049 25.4579 25.7386 26.0059 26.0405 26.3945 26.8232 27.2942 27.4492 28.1338 28.3914 28.4765 28.6384 28.8723 29.0386 29.3619 29.8486 30.5944 31.3199 31.5370 31.6226 32.1850 32.2797 32.7110 33.6925 34.4606 34.7806 34.8423 35.3341 35.9438 36.4370 36.9101 36.9727 37.5452 38.1840 38.4102 38.7361 38.8307 39.7936 40.0848 40.8850 41.4199 41.6084 42.7975 43.8653 44.5545 44.7819 45.4203 46.4727 46.8105 46.9829 47.7339 48.4071 49.2778 49.5444 49.8961 50.2568 50.3852 51.5515 52.5545 52.9980 53.2333 53.4752 53.9279 54.3459 54.6364 54.7743 55.2153 55.9657 56.4667 56.7056 56.9204 56.9829 57.5689 57.7798 58.0118 58.4264 58.8337 58.9423 59.2671 59.7543 60.0518 60.0986 60.5645 60.8460 61.4194 61.8082 61.9709 62.7022 63.4412 63.9114 64.1220 65.2305 65.5416 65.8139 66.1078 66.5452 66.6609 66.9694 67.3888 67.7785 68.3336 68.8573 68.9606 69.4016 70.1299 70.2253 70.8338 70.9540 71.3860 71.5016 72.2097 72.3925 72.7077 72.8251 73.0474 73.6432 74.2349 74.4771 74.9309 75.3554 75.8805 76.2451 76.3682 76.9541 77.4045 77.8650 77.9583 78.5673 78.5999 79.7632 79.9194 80.0281 80.3953 80.7169 81.3168 81.7948 82.3822 82.7418 83.3489 83.9490 84.1719 84.6700 84.9790 85.2701 85.7483 86.1956 86.5376 87.1009 87.8459 88.6493 89.5077 90.0555 90.2149 90.5591 90.8783 92.6091 93.2468 93.6165 94.0958 94.8383 95.2923 95.9088 96.3915 97.0394 97.8951 98.3350 98.5927 100.0263 101.0772 101.5137 102.3820 102.9918 103.4122 103.8790 104.5441 105.4170 105.9655 106.7605 107.0855 107.2415 107.7670 108.0269 109.1906 109.4588 109.7241 110.5708 111.4611 112.4880 114.3731 114.8652 115.1461 115.9142 116.2217 117.3477 117.9445 119.1534 119.4101 119.9180 121.5299 122.3315 123.1721 124.6287 125.5761 126.2856 128.7529 129.6131 130.8215 134.1637 134.2970 135.1190 136.9484 137.6078 138.9429 139.2627 141.9338 142.4761 143.9919 144.4885 145.2310 146.1676 147.5238 148.1098 150.2239 151.8208 152.2977 153.3895 154.4561 155.0540 155.6468 155.8976 157.2297 157.4848 158.2234 159.3980 159.6061 159.9490 160.1491 160.7621 160.9637 161.7639 162.3389 162.8093 163.0972 163.2846 163.6375 164.0116 165.0986 165.3853 166.4419 167.6410 167.9831 168.8911 169.2711 170.7225 171.1025 171.4344 171.7303 172.2780 172.9651 173.3901 173.7487 174.1455 174.6748 174.9707 175.9342 176.6998 177.5364 178.1236 178.5717 178.8467 180.0022 180.6241 181.0397 181.2070 182.4986 183.1901 184.0141 184.7982 185.3592 185.5951 186.4576 186.5301 188.6544 188.7655 189.3269 189.3900 190.1343 190.8029 190.9980 191.9631 192.8837 193.6022 194.5143 195.4647 195.9746 196.8848 197.9180 198.0740 198.7904 199.5728 200.0832 200.4078 200.8351 201.8904 202.2231 202.2499 202.7739 203.3691 203.7982 204.2454 204.8298 205.8777 206.0913 206.8451 207.0687 207.3959 208.5072 208.6076 209.3234 210.2139 210.6602 211.0818 211.7743 212.5521 212.7192 213.3084 213.4877 213.9317 214.4322 214.7482 214.9268 215.6874 215.9438 216.3987 216.6514 217.1811 218.1777 218.4024 218.4684 220.0149 220.3332 221.2551 221.4957 222.5703 222.6245 223.1544 224.3115 224.6864 225.4770 226.1161 226.4703 227.8306 228.0823 228.7819 229.6200 229.7956 230.3751 231.1352 231.3918 231.4770 231.6480 232.2400 232.8754 233.0545 233.3679 233.5534 233.9374 234.6226 235.3597 235.5140 236.4986 237.3176 237.6734 238.2157 238.5522 238.8944 240.1874 241.0452 241.4131 241.7932 242.7959 243.0669 243.9850 244.6335 244.8346 245.9730 246.7304 247.8702 247.9696 248.5000 249.5366 249.9784 250.8736 251.2364 252.4506 252.9320 253.9807 254.9413 255.6682 256.3426 258.4638 259.5464 261.0189 262.4486 262.7811 264.5454 265.1026 266.3452 266.6548 267.6090 267.9362 268.8774 269.3267 270.1699 271.3191 271.7408 272.5000 273.2285 273.8255 275.1889 276.9744 278.2759 280.4460 281.6355 282.9893 285.3279 287.2414 288.1134 289.1694 293.5897 294.7025 303.7211 305.5582 310.1860 313.9374 313.9473 314.3356 314.3663 314.3781 314.7605 315.5596 316.6169 316.8989 317.3749 318.8245 320.1019 320.3708 321.6314 322.2174 323.9663 326.0763 329.2202 331.3656 359.4816 365.6020 366.4347 373.1937 376.7563 395.5615 402.2324 402.4103 404.1338 404.5264 407.2006 409.5901 410.0423 411.0325 412.8365 432.3478 437.6650 438.8453 446.2439 447.1350 456.9093 695.1255 799.5221 804.3069 844.4790 845.8965 846.2639 846.9579 849.5368 850.3103 853.9760 1045.3029 1047.9239 1491.2841 2242.1758 4062.9238 4067.4991 5406.6260 5408.6908 7626.3251 7805.8382 43719.6069 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se F N C C H H H H H H H H -0.429264 1.189436 -0.374398 -0.373906 0.027984 -0.152105 0.225302 0.237058 0.212191 0.112289 0.091165 0.092103 0.049816 0.092330 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se F N C C H H H H H H H H 0.417006 0.961288 -0.069229 0.273159 -0.016849 0.258572 -0.191816 -0.190431 -0.191501 -0.052172 -0.052731 -0.040891 -0.053762 -0.050645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se F N C C H H H H H H H H 7.4293 32.8106 9.3744 7.3739 5.9720 6.1521 0.7747 0.7629 0.7878 0.8877 0.9088 0.9079 0.9502 0.9077 7.0000 34.0000 9.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4293 1.1894 -0.3744 -0.3739 0.0280 -0.1521 0.2253 0.2371 0.2122 0.1123 0.0912 0.0921 0.0498 0.0923 3.1230 3.5328 0.9348 3.0745 3.7960 3.9073 1.0024 0.9985 1.0089 0.9721 0.9755 1.0034 0.9970 0.9971 3.1230 3.5328 0.9348 3.0745 3.7960 3.9073 1.0024 0.9985 1.0089 0.9721 0.9755 1.0034 0.9970 0.9971 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2071 0.9491 0.9342 0.8684 1.3002 0.8149 0.9408 0.9803 0.9636 0.9591 0.9677 0.9685 0.9705 0 1 0 6 0 7 1 2 1 3 3 4 3 8 4 5 4 9 4 10 5 11 5 12 5 13 -2690.995107179 -0.008084391 -2691.003191569656 -20.55066 20.30654 -0.24412 -0.88492 0.24666 -0.63826 9.82403 -9.24118 0.58286 0.89816 2.28294