Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H 1 2 1 3 2 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9872,.2649,1.4423;-1.2651,.7232,.2751;-2.1011,1.3589,-.7207;-.0359,-.508,-.3693;1.1921,-.0539,.9149;1.6948,1.3056,.8795;2.2322,-1.0472,1.1034;.3933,.1182,-1.7906;-2.4525,1.1234,1.9308;-1.3028,-.1786,2.1658;-2.7829,-.4595,1.2206;-2.5002,2.2829,-.2962;-2.9543,.7465,-1.0422;-1.5156,1.6254,-1.5975;.8731,2.006,.7459;2.1651,1.5267,1.84;2.4345,1.4734,.0897;3.0249,-1.0071,.3469;1.8134,-2.0551,1.1053;2.6967,-.893,2.0794; 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 533 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 848 ENuc 749.9377748788 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 6.103e-05 Time for diagonalization 0.204 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.369 sec 6 7 6 34 7 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9872,.2649,1.4423;-1.2651,.7232,.2751;-2.1011,1.3589,-.7207;-.0359,-.508,-.3693;1.1921,-.0539,.9149;1.6948,1.3056,.8795;2.2322,-1.0472,1.1034;.3933,.1182,-1.7906;-2.4525,1.1234,1.9308;-1.3028,-.1786,2.1658;-2.7829,-.4595,1.2206;-2.5002,2.2829,-.2962;-2.9543,.7465,-1.0422;-1.5156,1.6254,-1.5975;.8731,2.006,.7459;2.1651,1.5267,1.84;2.4345,1.4734,.0897;3.0249,-1.0071,.3469;1.8134,-2.0551,1.1053;2.6967,-.893,2.0794; 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 8 171.01559999999998 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSe3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-1.9872,.2649,1.4423;-1.2651,.7232,.2751;-2.1011,1.3589,-.7207;-.0359,-.508,-.3693;1.1921,-.0539,.9149;1.6948,1.3056,.8795;2.2322,-1.0472,1.1034;.3933,.1182,-1.7906;-2.4525,1.1234,1.9308;-1.3028,-.1786,2.1658;-2.7829,-.4595,1.2206;-2.5002,2.2829,-.2962;-2.9543,.7465,-1.0422;-1.5156,1.6254,-1.5975;.8731,2.006,.7459;2.1651,1.5267,1.84;2.4345,1.4734,.0897;3.0249,-1.0071,.3469;1.8134,-2.0551,1.1053;2.6967,-.893,2.0794; -2744.13998456 749.93777488 -3494.07775943 -5301.51114005 1807.43338061 -5485.72848600 2741.58850144 2.00093066 46.000019953250 46.000019953250 92.000039906500 -40.999111314296 -1.940891170282 -42.940002484579 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 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-12470.2687 -1625.4947 -1456.1039 -1456.0965 -1456.0707 -543.2100 -410.9577 -410.8831 -295.4638 -295.4018 -295.1319 -295.1095 -233.3728 -173.8710 -173.8433 -173.7376 -68.6448 -68.6083 -68.4825 -68.4544 -68.4216 -32.3579 -30.1498 -29.8816 -23.8124 -23.7952 -23.1664 -20.9087 -19.1259 -16.5687 -16.1191 -15.6762 -15.3224 -15.1196 -15.0438 -13.5933 -13.5625 -13.0731 -12.8862 -12.7952 -12.4816 -12.3244 -10.4882 -9.9270 -8.9675 -8.3631 1.6388 1.7762 2.1840 2.3171 2.6829 2.9731 3.2249 3.3824 3.4752 3.6818 3.8898 4.1213 4.4895 4.5772 4.6796 4.7218 5.0601 5.2258 5.6076 5.8954 6.0043 6.1840 6.5108 6.6393 6.9875 7.5624 7.7999 8.0180 8.3024 8.9096 9.6325 9.7741 9.9357 9.9845 10.2360 10.4217 10.4844 10.6935 10.7823 10.9632 11.0610 11.2032 11.4227 11.6282 11.7824 11.8679 12.2431 12.4503 12.6278 12.8328 12.9742 13.0576 13.3937 13.8862 14.0395 14.2399 14.7259 15.3072 15.4174 15.8162 16.1146 16.3182 16.5420 16.9444 17.3847 17.8763 17.9665 18.5723 18.7315 19.2281 19.3007 19.3747 19.7407 19.9104 20.0948 20.4879 20.7356 20.9819 21.4078 21.5693 21.9232 22.0264 22.4541 22.8709 23.1573 23.3160 23.7261 24.0677 24.1787 24.3171 24.6530 24.7833 25.0804 25.2422 25.3458 25.5575 25.8570 25.9991 26.0912 26.5115 26.6409 26.6992 27.0460 27.3106 27.4584 27.7191 27.8812 28.1116 28.2989 28.6760 28.9656 29.1317 29.2789 29.7936 29.8646 30.1784 30.5352 30.9614 31.1533 31.6152 31.6783 31.8379 31.9596 32.0878 32.5300 32.9340 33.1763 33.4497 33.7488 33.9813 34.5605 34.7504 35.0163 35.7145 35.7926 35.9534 36.2530 36.6110 37.3721 37.5394 37.6492 38.0529 38.2179 38.4038 38.7603 38.9886 39.1255 39.8338 39.9864 40.2320 40.8521 41.0155 41.5953 41.8061 42.1173 42.2986 42.6299 42.7527 42.9888 43.3712 43.9878 44.5872 44.9444 45.0603 45.2949 45.7734 46.3691 46.8527 47.0109 47.5387 47.5831 48.5255 49.0723 49.4365 49.8145 50.1175 50.8137 51.0578 51.3038 51.8554 52.4655 52.6096 53.0435 53.4171 53.8697 53.9828 54.2059 54.4243 54.5854 55.2483 55.4356 55.7055 55.8852 56.2296 56.3773 56.5632 56.7019 57.0515 57.1089 57.3632 57.7572 57.9718 58.0094 58.3376 58.6685 59.4739 59.6806 60.1033 60.4807 61.0841 61.5218 61.7153 61.9183 62.2288 62.3069 62.7504 62.7692 63.0087 63.4116 63.4811 63.4941 63.7600 64.0820 64.7180 65.0886 65.3794 65.6713 65.8510 66.1620 66.4579 66.8028 67.0168 67.2605 67.7228 67.8732 68.2038 68.4512 68.6755 68.7023 69.0472 69.3864 69.4513 69.5834 70.0446 70.2330 70.4083 70.6200 71.0510 71.2972 71.6526 71.9579 72.6409 72.8933 73.2070 73.5082 74.4140 74.6113 74.7700 74.9583 75.2532 75.3461 75.7694 75.8769 76.4057 76.7048 76.8729 77.1017 77.5654 77.7048 78.1089 78.3636 78.7280 78.8789 79.3386 79.5168 79.7468 79.9427 80.4465 80.7527 81.3781 81.5999 81.8389 81.9921 82.2633 82.4725 82.6290 82.8730 83.1383 83.2430 83.3408 83.6228 83.7603 84.1668 84.2898 84.4247 85.2556 85.3523 85.4370 85.7554 86.1541 86.4142 86.7964 87.2308 87.6390 87.7327 87.8047 87.9971 88.3813 88.5494 88.8509 89.0828 89.6271 90.1897 90.6560 91.2635 92.0434 92.4127 92.9615 93.1075 93.5924 93.7315 94.1231 94.4472 94.7249 94.8485 95.3818 95.4420 95.8405 96.1104 96.3287 96.6578 97.0788 97.6871 98.0380 98.3149 98.6156 98.9074 99.1754 99.6186 99.9594 100.4804 101.1039 101.4627 101.8040 102.0339 102.3156 103.3202 103.5010 103.7640 104.3673 105.0825 105.2480 105.5705 106.0931 106.3362 106.9562 107.3982 108.0281 108.4102 108.6811 109.3001 109.4989 109.6854 109.9744 110.1892 110.2628 110.6152 111.2311 111.5511 111.6986 111.9152 112.0477 112.5738 112.7552 113.8478 114.0505 114.6991 115.2086 115.7096 116.3792 116.7586 117.1085 117.4071 118.0346 118.3253 118.5884 119.0288 119.6777 119.8756 120.7101 122.2181 123.1709 123.6023 124.0974 124.3023 125.4164 126.2729 127.9507 128.5832 129.0341 130.8615 132.9716 133.5929 135.2158 135.4864 138.9869 140.6413 141.6766 143.5577 144.3711 145.4802 146.0092 146.9066 147.9443 148.0545 148.6556 149.5455 150.2765 150.5696 151.9415 152.2917 152.7452 153.0977 153.2962 154.5983 154.8051 155.1442 155.6629 156.8058 157.8120 158.9663 159.1900 159.3494 160.5900 161.3009 161.8696 161.8997 162.2433 162.8089 163.3762 163.5201 163.6386 164.0806 164.3067 164.3349 164.6548 164.7672 164.9919 165.2008 165.4800 166.0984 166.1248 166.4399 166.7230 166.9939 167.3563 167.5187 167.9207 168.3955 168.6255 168.7269 168.9725 169.4991 169.9416 169.9577 170.1521 170.5712 172.3830 172.6511 172.7572 172.9301 173.0833 173.2349 173.4800 173.6717 174.0139 174.4663 174.8193 175.0591 175.6682 176.1694 176.3918 176.5594 176.6269 176.9107 177.0362 177.2741 178.0589 178.1938 178.4132 178.7746 178.9876 179.2170 179.3429 179.6789 180.2423 180.2749 180.4691 181.5666 181.8196 182.3942 183.4498 183.6483 183.7301 184.4404 184.5563 184.9603 185.4062 185.6144 186.1172 186.6049 186.9169 187.2850 187.8704 188.6351 189.4043 191.3915 191.5523 192.4744 192.8642 192.9615 193.3076 193.8308 194.0034 194.4064 194.5696 196.1680 196.3975 196.6462 197.0003 200.6692 201.6982 203.4882 204.2133 204.2874 204.5526 205.1985 205.7200 205.8687 205.9937 206.3851 206.5016 206.7552 206.8750 206.9556 207.0495 207.3475 207.4757 207.6768 208.3970 208.5976 208.9661 209.1240 209.7018 209.7458 210.4467 211.0529 211.2506 211.6823 211.8832 212.2802 212.3624 212.8751 214.0195 214.2604 214.3339 214.5764 214.8358 215.0565 215.3047 215.5191 215.6868 216.0336 216.4184 216.6171 216.8937 216.9960 217.1820 217.4039 217.7372 217.9759 218.6723 218.8866 219.5434 219.9080 220.4614 220.6950 221.2647 222.1245 223.1778 223.3852 223.7467 224.1212 224.3605 225.0272 225.0646 225.1912 226.3450 226.7440 227.0485 227.3647 228.3541 228.7058 229.2859 229.4623 229.6537 229.8559 230.2256 230.7141 231.0456 231.4863 232.1130 232.5205 232.6947 232.8886 233.0710 233.5369 233.6419 233.7501 234.0689 234.2925 234.7096 234.8351 235.0627 235.3100 235.5797 235.8199 236.1796 236.2241 236.3609 236.8486 236.8953 237.2650 237.3504 238.0679 238.1894 238.3608 238.7520 239.1592 239.4900 239.6059 239.9251 240.0872 240.5351 241.3022 242.0448 242.5608 244.2478 244.9186 245.4684 245.5716 245.8063 246.2004 246.8637 247.0121 247.6809 247.8589 248.2282 248.2826 248.9118 249.0879 249.1888 249.3281 249.3360 250.0740 250.6856 250.8850 251.1239 251.2151 251.2890 251.4345 251.6381 252.5508 252.8059 253.5886 253.9654 254.5676 254.6144 255.7150 256.4216 257.1424 257.3710 259.5759 259.6647 260.2319 260.9930 263.0058 263.9528 264.7691 266.8055 267.3868 268.2610 268.5217 269.0851 269.4281 270.6141 270.7955 271.2289 271.5110 272.2116 272.4410 272.8078 273.0270 273.6898 274.0844 274.2031 274.5757 275.2378 275.2670 275.5359 275.8736 276.6822 276.7647 276.9078 277.1610 277.3630 277.7283 279.9727 280.1762 280.3944 280.8012 281.9689 282.2788 282.8542 282.9484 283.1463 283.9871 285.1684 286.1225 288.2031 288.4826 289.2022 289.7771 290.8299 291.6452 291.9255 292.1108 292.4911 292.7693 294.0417 295.2583 296.8952 297.2188 310.1275 310.7335 310.8850 311.5817 314.3599 315.3990 316.6594 317.8861 327.2640 327.6143 329.7056 330.9752 331.8166 332.7000 333.9243 334.0158 334.5079 335.5926 336.5705 339.4520 340.3074 341.2472 342.9471 348.3497 350.0999 355.0756 367.8568 368.0993 370.7105 370.9948 379.7605 386.8651 389.2973 392.6536 705.8458 803.1937 803.5288 805.9740 806.2365 852.6224 853.1849 854.6468 854.8440 856.4125 856.8105 861.8571 1046.2591 1047.1185 1326.0813 2252.7361 4066.1769 4066.4333 4068.4427 4068.7990 5407.9004 5408.6339 6934.0704 7636.7306 43732.8605 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H -0.033761 -0.449389 -0.058038 0.995196 -0.462517 -0.027733 -0.038831 -0.717287 0.071063 0.071625 0.041861 0.059327 0.031775 0.117661 0.083982 0.060573 0.067430 0.058888 0.060156 0.068020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H 0.043562 0.101439 0.055377 0.769382 0.085481 0.068980 0.044546 -0.346408 -0.061187 -0.071239 -0.074510 -0.064489 -0.073656 -0.067917 -0.070347 -0.065244 -0.068972 -0.068868 -0.073276 -0.062653 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Se N C C O H H H H H H H H H H H H 6.0338 7.4494 6.0580 33.0048 7.4625 6.0277 6.0388 8.7173 0.9289 0.9284 0.9581 0.9407 0.9682 0.8823 0.9160 0.9394 0.9326 0.9411 0.9398 0.9320 6.0000 7.0000 6.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0338 -0.4494 -0.0580 0.9952 -0.4625 -0.0277 -0.0388 -0.7173 0.0711 0.0716 0.0419 0.0593 0.0318 0.1177 0.0840 0.0606 0.0674 0.0589 0.0602 0.0680 3.8998 2.7577 3.8991 3.6191 2.7823 3.8831 3.9133 1.7435 0.9893 1.0031 1.0038 0.9833 1.0017 1.0033 1.0037 0.9787 1.0014 1.0008 0.9970 0.9805 3.8998 2.7577 3.8991 3.6191 2.7823 3.8831 3.9133 1.7435 0.9893 1.0031 1.0038 0.9833 1.0017 1.0033 1.0037 0.9787 1.0014 1.0008 0.9970 0.9805 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9306 0.9751 0.9787 0.9831 0.9285 0.8924 0.9769 0.9838 0.9676 0.9391 1.6213 0.8993 0.9423 0.9791 0.9683 0.9831 0.9805 0.9765 0.9767 0 1 0 8 0 9 0 10 1 2 1 3 2 11 2 12 2 13 3 4 3 7 4 5 4 6 5 14 5 15 5 16 6 17 6 18 6 19 -2745.141549467 -0.013897448 -2745.155446914777 -0.09545 -0.21810 -0.31356 11.03996 -11.24231 -0.20236 11.83664 -10.47612 1.36051 1.41077 3.58588