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 18 19 N C C C N C C O H H H H H H H H H H H H 1 2 2 2 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 104.0663 AuxInfo=1/0/N:3,7,2,6,4,1,5,8/E:(1,2)(3,4)(6,7)/CRV:5.3,8.1/rA:20nNCCC3NCCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s4;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.133,.5281,-.5767;-2.3074,.7751,.2315;-3.1232,-.4712,.5441;-.0005,.0018,-.0053;.9673,-.3485,-.9147;2.2809,-.7484,-.4593;3.1789,.4096,-.0491;.1326,-.1418,1.1926;-1.3063,.2974,-1.5412;-2.9219,1.5067,-.2969;-1.9838,1.2499,1.1563;-2.5291,-1.1885,1.1081;-3.4752,-.9577,-.3672;-3.9997,-.2165,1.141;.9347,.1043,-1.8132;2.7465,-1.3217,-1.2635;2.1512,-1.4338,.3766;4.1568,.0441,.2668;3.3387,1.1047,-.8752;2.7417,.9605,.7821; 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 524 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H12N2O_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 64 Dim 816 ENuc 396.0086801970 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 5.743e-05 Time for diagonalization 0.155 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.274 sec 7 6 6 6 7 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 104.0663 AuxInfo=1/0/N:3,7,2,6,4,1,5,8/E:(1,2)(3,4)(6,7)/CRV:5.3,8.1/rA:20nNCCC3NCCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s4;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.133,.5281,-.5767;-2.3074,.7751,.2315;-3.1232,-.4712,.5441;-.0005,.0018,-.0053;.9673,-.3485,-.9147;2.2809,-.7484,-.4593;3.1789,.4096,-.0491;.1326,-.1418,1.1926;-1.3063,.2974,-1.5412;-2.9219,1.5067,-.2969;-1.9838,1.2499,1.1563;-2.5291,-1.1885,1.1081;-3.4752,-.9577,-.3672;-3.9997,-.2165,1.141;.9347,.1043,-1.8132;2.7465,-1.3217,-1.2635;2.1512,-1.4338,.3766;4.1568,.0441,.2668;3.3387,1.1047,-.8752;2.7417,.9605,.7821; 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 8 104.0663 AuxInfo=1/0/N:3,7,2,6,4,1,5,8/E:(1,2)(3,4)(6,7)/CRV:5.3,8.1/rA:20nNCCC3NCCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s4;s1;s2;s2;s3;s3;s3;s5;s6;s6;s7;s7;s7;/rC:-1.133,.5281,-.5767;-2.3074,.7751,.2315;-3.1232,-.4712,.5441;-.0005,.0018,-.0053;.9673,-.3485,-.9147;2.2809,-.7484,-.4593;3.1789,.4096,-.0491;.1326,-.1418,1.1926;-1.3063,.2974,-1.5412;-2.9219,1.5067,-.2969;-1.9838,1.2499,1.1563;-2.5291,-1.1885,1.1081;-3.4752,-.9577,-.3672;-3.9997,-.2165,1.141;.9347,.1043,-1.8132;2.7465,-1.3217,-1.2635;2.1512,-1.4338,.3766;4.1568,.0441,.2668;3.3387,1.1047,-.8752;2.7417,.9605,.7821; -381.45862022 396.00868020 -777.46730041 -1302.90534030 525.43803988 -761.91735460 380.45873438 2.00262811 31.999982548232 31.999982548232 63.999965096463 -16.082376562569 -1.157885899617 -17.240262462186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -543.0632 -410.7997 -410.7991 -298.0426 -295.3313 -295.3301 -294.1026 -294.1010 -34.2755 -30.5977 -29.7715 -25.2474 -24.3694 -21.6049 -20.4525 -19.2620 -18.6404 -16.3526 -15.4194 -15.1920 -14.7396 -14.3072 -14.0752 -13.9837 -12.7823 -12.6966 -12.4678 -11.9476 -11.8800 -10.2047 -9.4098 -9.0558 1.4999 2.0717 2.5388 2.6725 2.9539 3.0456 3.3907 3.8362 3.9821 4.2773 4.4377 4.4494 4.5007 4.5973 4.7881 5.3200 5.3638 5.5011 6.0210 6.1550 6.1955 6.9903 7.2546 7.4307 7.5937 8.1929 8.6205 8.8649 9.1956 9.4000 9.5971 9.8972 10.2508 10.3853 10.5200 10.6709 10.8178 10.8346 11.0116 11.1996 11.2940 11.3632 11.6783 11.6949 11.9567 12.5804 12.6505 12.7817 13.3997 13.4668 13.5854 13.7718 14.2093 14.9874 15.4183 15.6510 15.7979 16.3564 16.3588 16.8256 16.9170 17.3586 17.5564 17.7152 18.0969 18.9277 19.0219 19.3145 19.4816 19.6325 19.8181 20.1032 20.5939 21.1294 21.1956 21.7486 21.7547 21.9457 22.1415 22.6802 22.7605 22.9248 23.0368 23.4367 23.7550 23.8894 24.4709 24.5257 24.6494 24.8019 24.8620 25.2761 25.4361 25.5466 25.6175 25.7905 26.1708 26.3940 26.7285 27.0871 27.1408 27.2296 27.4279 28.1175 28.3400 28.3628 28.4669 28.6569 29.1320 29.5745 29.7748 29.9445 30.1144 30.5036 30.6560 30.9041 31.2385 31.2809 31.5208 31.7328 32.2933 32.4960 32.6602 33.1226 33.2815 33.6841 33.9726 34.4043 34.5486 35.0697 35.6730 36.3707 36.3883 36.8052 36.9191 37.4312 37.5388 38.1080 38.6712 38.9738 39.0258 39.2596 39.4146 39.9209 40.7444 41.0408 41.3645 41.7455 42.0266 42.3826 42.6715 42.7281 42.9191 43.2124 43.7336 43.8101 44.2526 45.0798 45.1430 45.8690 46.4095 46.8633 46.9077 48.1099 48.2942 49.6848 50.0007 50.4347 51.4429 51.8016 52.2246 52.8304 52.8869 53.1135 53.4937 53.7502 54.1144 54.2533 54.2653 54.9613 55.2010 55.3909 56.0486 56.9996 57.0161 57.1193 57.8262 57.8717 58.0798 58.1280 58.6641 58.9203 59.1045 59.2789 59.4817 59.6521 59.9472 59.9767 60.2250 60.5545 60.6200 61.2823 61.3238 61.5958 61.6972 62.0238 62.3152 62.4943 62.8508 63.1728 63.2275 63.3185 63.5157 63.7270 64.0451 64.1216 64.2600 64.4583 65.2157 65.2652 65.3829 65.6353 66.0219 66.3774 67.0671 67.1621 67.8400 68.1948 68.2003 68.9119 69.5195 69.8285 69.8765 70.8770 71.1206 71.2314 71.8061 72.0206 72.2094 72.5387 72.8848 72.9263 73.2116 73.2906 73.5978 74.2130 74.3451 74.5211 74.5770 74.7125 75.2802 75.4430 76.2817 76.4353 76.8102 76.9199 77.2327 77.3666 78.0976 78.3628 78.6410 78.8480 78.8914 79.5885 79.9633 80.0093 80.3155 80.3754 80.9257 81.1856 81.3434 81.6495 81.9670 82.0895 82.4293 82.7103 82.8293 82.9286 83.2230 83.3427 83.4121 83.9556 84.4496 84.4725 85.1057 85.6562 85.8456 86.8486 86.9432 87.4330 87.5723 87.5885 87.8834 88.3351 88.4922 88.7350 88.9106 89.3824 90.0236 90.5526 90.7943 90.9125 91.4090 91.8527 92.4183 92.5127 93.0589 93.4289 94.3704 94.4537 94.7803 95.1897 95.4002 95.7736 95.9577 96.6963 97.3171 97.3517 97.4830 97.8208 98.1366 98.8285 99.5326 99.7589 99.9328 100.6473 101.2314 101.4139 102.0185 102.2108 103.2862 103.5766 104.6980 104.9162 105.0840 105.8291 106.4213 106.4572 106.8374 107.1095 108.1415 108.4950 108.9190 109.4570 110.2608 110.3422 110.6348 110.9183 111.0040 111.3257 111.4627 111.8856 111.9571 112.1739 112.6192 112.8558 113.6972 113.7981 114.8127 115.1045 116.0625 116.2264 116.7116 116.9544 117.9782 119.2721 119.6653 120.4173 120.7383 122.2244 122.3917 123.1468 123.2070 123.5526 124.4104 124.5178 126.7602 127.5376 128.1953 129.8483 130.7362 131.2926 132.4497 132.8130 134.1095 134.6458 136.4899 138.0374 138.0985 140.4571 143.0065 143.2204 145.1719 145.4429 146.2571 147.2039 147.8548 148.9595 149.0003 149.4594 149.5901 149.8822 150.5855 151.3367 151.9111 152.9404 153.0330 154.5977 155.2296 155.6419 156.6323 156.7820 157.1881 158.1220 158.2672 158.7083 159.0782 159.0817 159.4925 160.2181 160.3361 162.2738 162.8697 162.9023 163.1914 163.8800 164.2582 164.5539 164.7209 164.7609 165.3350 165.8161 166.1797 166.2212 166.3015 166.5452 166.9426 166.9539 167.1494 167.3874 167.5473 167.7167 168.0951 168.7366 169.1483 169.5142 169.8402 170.8478 170.8598 171.2157 171.2358 171.8418 172.8376 173.0960 173.1815 173.2170 173.4980 173.7304 174.0541 174.6255 175.1292 175.4037 176.1346 176.1420 176.2611 176.3483 176.9948 177.1591 177.5270 177.5953 177.7515 177.9117 177.9585 178.8901 179.0912 179.6068 179.8304 180.2639 180.4422 180.4687 180.5592 181.8938 182.3060 182.6786 182.7538 183.3185 183.6482 184.2492 184.7598 184.8149 185.5558 185.7091 186.7684 187.0403 187.8497 187.8943 187.9436 188.6126 189.0814 189.0878 189.2581 189.8582 189.9466 190.7285 191.5081 191.5930 192.4408 192.5464 193.5794 194.2159 194.2358 194.4247 194.7321 195.4129 195.8312 196.0522 196.2757 196.9425 197.1463 197.9071 199.0278 199.1296 199.4001 200.1475 200.1973 200.3930 201.8274 202.8945 203.2083 204.3090 204.4757 204.9600 205.0530 205.2407 205.9601 206.2649 206.3088 207.2307 207.6268 208.0649 208.1698 208.2386 208.4734 209.4237 209.5756 210.2259 210.2906 210.9970 211.2910 211.7303 211.8622 212.0395 212.1926 212.9714 213.0776 213.8858 213.9626 214.2066 214.2841 214.9952 215.0025 215.2250 215.7963 215.8330 215.9286 216.2664 216.7580 216.8513 216.9091 217.5526 217.5692 218.1617 218.5483 218.7051 218.9447 219.3466 219.6163 219.8545 220.0072 220.5441 221.0426 221.2331 221.7211 221.7644 222.2842 222.7566 223.3895 223.6448 224.5006 225.0010 225.2070 225.4842 225.6827 225.9231 225.9785 227.2866 227.4577 227.6113 227.8339 228.5386 229.4582 230.3542 230.9245 231.2956 232.7256 232.7910 233.1476 233.5253 233.5558 233.8310 233.9765 234.5160 234.8929 235.2267 235.2921 235.7443 235.8367 235.8873 235.9659 236.2615 236.4169 236.9439 237.0371 237.2317 237.8565 238.3173 238.9982 239.1269 239.1527 239.6023 239.8489 239.8628 240.2157 240.7610 240.8261 241.3748 241.3879 242.0424 242.1138 242.6972 242.8072 244.5777 244.8195 246.2144 246.3521 246.6657 247.2796 247.5080 247.5582 248.6574 249.0328 249.4897 249.7088 250.4242 251.7410 251.8851 252.0121 252.0309 252.5743 252.5944 252.7196 252.8067 253.2226 253.6180 253.7379 254.9882 255.1058 256.6214 256.6931 257.5468 257.7073 258.0888 259.8793 260.5880 262.0262 262.9926 263.2865 264.1864 266.0224 266.6696 267.4745 267.7067 269.4361 269.6059 270.0608 270.1353 271.5353 272.0159 272.0423 272.3494 272.3838 272.7576 273.1042 273.9181 275.6464 275.7089 276.1119 276.5376 276.8755 277.1740 277.1789 277.6972 277.7393 278.1324 278.1642 279.0473 280.0269 282.4230 282.7801 282.9006 283.4383 283.8900 285.7455 285.8292 287.8999 287.9082 288.7808 288.7912 290.0383 291.3374 291.3401 291.4913 291.7049 293.5697 293.7902 295.7635 296.1451 298.5917 299.2987 302.1104 303.8161 305.8854 307.6154 312.7083 313.7129 315.7400 320.5243 322.0278 324.7240 325.9429 326.5732 327.1908 329.2345 329.9494 331.1082 331.2012 332.7572 333.1581 334.6069 335.4507 336.3359 336.7771 337.5422 341.2239 341.5842 344.8638 346.2213 349.5131 361.8195 361.8578 369.7942 370.4265 370.6366 380.8955 398.8334 405.3750 416.6894 418.1655 787.9054 805.0495 805.2208 808.7530 808.8333 1055.8972 1056.1368 1334.7128 4048.9204 4068.3936 4068.6790 4071.8301 4071.9378 5418.0348 5418.1989 6944.2330 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C N C C O H H H H H H H H H H H H -0.404050 0.111898 -0.182443 0.515912 -0.400872 0.107158 -0.184365 -0.514862 0.166283 0.047780 0.079721 0.094054 0.037936 0.047892 0.164793 0.050618 0.081057 0.047310 0.038103 0.096078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C N C C O H H H H H H H H H H H H 0.527747 -0.007865 0.230695 -0.809051 0.527835 -0.008181 0.230523 0.262454 -0.179018 -0.059045 -0.045848 -0.058982 -0.070341 -0.063970 -0.179082 -0.058963 -0.045783 -0.063970 -0.070321 -0.058833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C N C C O H H H H H H H H H H H H 7.4040 5.8881 6.1824 5.4841 7.4009 5.8928 6.1844 8.5149 0.8337 0.9522 0.9203 0.9059 0.9621 0.9521 0.8352 0.9494 0.9189 0.9527 0.9619 0.9039 7.0000 6.0000 6.0000 6.0000 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 -0.4040 0.1119 -0.1824 0.5159 -0.4009 0.1072 -0.1844 -0.5149 0.1663 0.0478 0.0797 0.0941 0.0379 0.0479 0.1648 0.0506 0.0811 0.0473 0.0381 0.0961 3.0223 3.8302 3.8432 4.1728 3.0230 3.8291 3.8436 1.9782 1.0263 0.9873 1.0020 1.0017 1.0004 1.0070 1.0270 0.9867 1.0017 1.0071 1.0003 1.0005 3.0223 3.8302 3.8432 4.1728 3.0230 3.8291 3.8436 1.9782 1.0263 0.9873 1.0020 1.0017 1.0004 1.0070 1.0270 0.9867 1.0017 1.0071 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