Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 N Se N C C H H H H H H H H 1 2 1 3 3 4 4 4 4 4 4 4 4 130.9948 AuxInfo=1/0/N:5,4,1,3,2/rA:13nNSeNCCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.0943,-.1181,.1963;.4234,.1648,.3896;-.3095,-.5272,-.9748;-1.7778,-.4586,-1.1925;-2.5204,.2566,-.0979;2.7279,.2168,.9328;2.5585,-.5933,-.5847;.2377,-1.0039,-1.7045;-1.8951,.0248,-2.1708;-2.0958,-1.5021,-1.3113;-2.4563,-.2441,.874;-3.5815,.2534,-.352;-2.2517,1.3149,-.0062; 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 342 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2Se_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 66 Dim 557 ENuc 385.9319740498 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 7.372e-05 Time for diagonalization 0.071 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.162 sec Total time needed 0.234 sec 7 34 7 6 6 1 1 1 1 1 1 1 1 130.9948 AuxInfo=1/0/N:5,4,1,3,2/rA:13nNSeNCCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.0943,-.1181,.1963;.4234,.1648,.3896;-.3095,-.5272,-.9748;-1.7778,-.4586,-1.1925;-2.5204,.2566,-.0979;2.7279,.2168,.9328;2.5585,-.5933,-.5847;.2377,-1.0039,-1.7045;-1.8951,.0248,-2.1708;-2.0958,-1.5021,-1.3113;-2.4563,-.2441,.874;-3.5815,.2534,-.352;-2.2517,1.3149,-.0062; 2 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 16 130.9948 AuxInfo=1/0/N:5,4,1,3,2/rA:13nNSeNCCHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.0943,-.1181,.1963;.4234,.1648,.3896;-.3095,-.5272,-.9748;-1.7778,-.4586,-1.1925;-2.5204,.2566,-.0979;2.7279,.2168,.9328;2.5585,-.5933,-.5847;.2377,-1.0039,-1.7045;-1.8951,.0248,-2.1708;-2.0958,-1.5021,-1.3113;-2.4563,-.2441,.874;-3.5815,.2534,-.352;-2.2517,1.3149,-.0062; -2590.00616398 385.93197405 -2975.93813803 -4336.11086508 1360.17272705 -5177.76220711 2587.75604313 2.00086953 33.000002846916 33.000002846916 66.000005693831 -34.584483515795 -1.466942167406 -36.051425683200 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 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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 -12483.4838 -1638.7448 -1469.3451 -1469.3371 -1469.3139 -424.6501 -423.8276 -305.7713 -303.3528 -246.5568 -187.0456 -186.9916 -186.9012 -81.7671 -81.7515 -81.6640 -81.6195 -81.5619 -43.5279 -41.2256 -35.4878 -34.0044 -30.5617 -29.6601 -28.8976 -26.1987 -25.9764 -25.2837 -24.2524 -22.6650 -22.1780 -21.7788 -20.7920 -13.2816 -9.3380 -8.3783 -7.1606 -6.0337 -5.7228 -5.0102 -4.7138 -4.6075 -3.9638 -3.8210 -3.2465 -3.1814 -3.1267 -2.9490 -2.1616 -1.9496 -1.9202 -1.5789 -1.4686 -1.2176 -0.7644 -0.4795 -0.3205 -0.0928 1.1255 1.1519 1.3510 1.7918 1.8743 2.2595 2.4594 2.8156 3.2106 3.3805 3.7463 3.8113 3.9013 4.2529 5.2572 6.0351 6.3179 6.6751 6.7112 7.4432 8.1387 8.2450 8.8122 8.9521 9.0207 10.0262 10.1605 11.1313 11.1872 12.3682 12.5258 12.7085 13.0440 13.3228 13.6712 13.6923 13.9694 14.5101 15.5893 15.9099 16.1131 16.4892 16.9572 17.0086 17.3744 17.8234 17.8972 17.9273 18.4237 18.6155 18.7096 19.2035 19.3735 19.8889 19.9955 20.2605 20.7323 20.9651 21.6077 21.8568 21.9090 22.1995 22.4256 23.2611 23.3775 24.1675 24.4899 24.7026 24.9309 25.7486 26.6040 26.8711 27.2257 27.2568 28.0125 28.2552 28.4193 28.7880 29.2845 29.6718 30.0217 30.7453 31.3690 31.8008 32.4499 32.6982 33.0837 33.4770 34.1546 34.9059 35.1966 37.1394 37.7423 38.8400 38.8899 39.5320 40.6020 42.6207 42.7241 43.0679 43.6479 45.0808 45.1734 45.9076 46.2674 46.5299 46.6800 47.2812 47.8682 48.9205 49.1624 49.7642 50.0518 50.2717 50.7799 50.8090 51.0576 51.5924 52.0979 52.2755 52.5619 52.8146 52.9687 53.4752 53.5708 53.6824 53.7991 54.4402 54.7338 55.0517 55.3025 55.8500 56.3491 57.4166 57.6034 57.8274 58.0371 59.1333 59.5022 60.0068 60.4032 60.7250 60.8943 60.9290 61.1520 61.5730 62.2663 62.8445 63.7290 63.9640 64.2289 64.6128 65.0178 65.0267 65.4663 66.1682 66.6413 67.3245 67.5290 67.7998 68.0337 68.1872 68.4683 69.0173 69.6115 69.8728 70.0720 70.2004 70.6911 70.9087 71.8404 72.3444 72.7270 72.8032 73.3146 73.4371 73.9317 74.3422 74.7673 75.5319 75.6030 76.6088 76.9099 77.7819 78.1989 78.4332 79.2580 80.0311 80.1097 80.2559 80.5184 81.4883 81.8531 82.8567 83.1939 84.7871 85.0942 85.8115 86.6332 86.7525 87.2034 87.7721 88.2710 88.5666 89.4328 89.7012 89.8236 91.0363 91.1659 91.7512 92.9783 93.9448 94.2849 94.5934 95.7634 96.5419 96.8850 98.2169 99.3112 99.5688 99.9179 101.9854 102.0897 102.2539 102.7520 103.2610 103.5893 103.9899 104.9364 105.3740 105.4676 108.1471 108.3425 109.5952 113.2746 113.3986 113.9979 115.1151 115.6155 115.6441 118.1325 120.6269 122.8989 123.6852 124.1761 124.9698 127.2351 130.6045 132.0420 134.0875 134.4084 137.1011 138.4511 138.6592 143.3034 143.4021 144.7080 146.5971 146.9991 147.5604 148.8973 150.3080 151.3429 152.2427 152.8173 152.8438 153.1527 153.9301 154.4162 154.6896 156.0489 156.3905 156.6090 157.0733 157.6742 158.0393 158.2986 159.2609 159.7347 160.4025 160.7068 160.9871 163.4442 163.6233 163.7291 163.8527 165.0719 166.0812 166.7161 167.5793 167.6368 168.1741 169.1434 169.7209 169.9512 170.4049 170.9683 172.3631 172.6123 173.0514 174.5786 174.8557 175.5768 176.0733 178.5745 178.9212 179.1633 179.2595 179.8591 180.4904 180.6057 181.1812 181.4472 182.4477 182.8580 183.4938 184.0227 184.6073 186.3060 186.8213 188.2588 189.0580 189.3199 190.4141 190.9986 191.7233 191.8148 193.1975 193.6292 193.7353 194.8887 195.2143 195.7919 196.1010 196.4303 197.4888 197.6806 198.5304 198.7320 199.2518 199.8350 200.8893 201.9036 201.9270 202.4737 203.4619 204.1335 204.6604 205.2071 205.4319 205.6423 206.1100 206.6368 206.6520 206.8576 207.4094 208.4168 208.6317 208.9767 209.0148 209.7153 210.0112 210.6399 211.4137 211.4695 212.2118 212.6737 212.9429 213.4661 214.1787 215.2494 216.8492 216.9639 217.0227 218.3181 218.5887 219.0472 220.1276 220.8565 221.2419 221.6395 222.4311 223.9657 224.0127 224.3043 225.0156 225.4250 225.8574 226.1637 226.3175 226.9166 227.5188 227.6834 227.8506 228.4681 228.7366 229.1234 229.3575 229.3803 230.0350 230.0493 230.3973 231.1183 231.8604 232.2705 232.8805 235.3944 235.6195 235.8848 236.3295 237.6083 238.1851 238.6415 239.6573 240.6385 240.8517 242.1806 243.5368 243.8076 244.5751 244.8111 244.9392 245.0754 246.0552 246.0901 246.4496 247.4739 248.8172 250.3772 252.3764 252.8898 254.1168 254.9594 255.4378 257.6756 257.9261 258.4871 260.6438 262.1155 262.1565 264.1302 264.8208 265.9009 267.3777 267.5205 267.9309 268.4109 269.6980 272.0236 272.2350 272.5479 274.3579 276.1905 277.1514 281.9492 282.7853 284.7664 286.2910 287.0598 296.7145 297.4826 305.8016 307.3684 308.0664 309.6466 312.7574 313.9398 314.3046 317.2681 321.8228 324.7354 328.5326 348.9653 351.1866 359.5572 366.0163 375.1754 388.3557 396.4151 399.4336 687.2193 793.6297 799.3099 837.7360 838.6222 839.3267 840.1508 841.5072 844.9533 847.6611 1037.7102 1041.3474 2234.5960 4056.9055 4062.5009 5399.0081 5402.2243 7618.8348 43710.8176 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 N Se N C C H H H H H H H H -0.310648 1.145618 -0.228205 0.054994 -0.138991 0.299746 0.289846 0.271836 0.160726 0.161417 0.069631 0.156603 0.067426 0 1 2 3 4 5 6 7 8 9 10 11 12 N Se N C C H H H H H H H H 0.475340 1.342562 0.364499 0.043438 0.247791 -0.121408 -0.127181 -0.113173 -0.007211 -0.007193 -0.045378 -0.006674 -0.045411 0 1 2 3 4 5 6 7 8 9 10 11 12 N Se N C C H H H H H H H H 7.3106 32.8544 7.2282 5.9450 6.1390 0.7003 0.7102 0.7282 0.8393 0.8386 0.9304 0.8434 0.9326 7.0000 34.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3106 1.1456 -0.2282 0.0550 -0.1390 0.2997 0.2898 0.2718 0.1607 0.1614 0.0696 0.1566 0.0674 3.3823 3.3140 3.4397 3.7250 3.9074 0.9469 0.9571 0.9571 0.9685 0.9689 0.9981 0.9937 0.9979 3.3823 3.3140 3.4397 3.7250 3.9074 0.9469 0.9571 0.9571 0.9685 0.9689 0.9981 0.9937 0.9979 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.4444 0.1197 0.8881 0.8938 1.6040 0.7793 0.8934 0.9998 0.9187 0.9185 0.9504 0.9473 0.9498 0 1 0 2 0 5 0 6 1 2 2 3 2 7 3 4 3 8 3 9 4 10 4 11 4 12 -2590.680869744 -0.007619040 -2590.688488784048 -10.68476 11.62069 0.93593 -3.13745 2.56154 -0.57591 -8.06726 7.20897 -0.85829 1.39438 3.54423