Orca 5.0.3 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 20 21 22 23 O C N C O C C C C C C C C C H H H H H H H H H H 1 2 3 2 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 178.12319999999994 AuxInfo=1/0/N:12,11,7,13,10,8,6,14,9,2,4,3,1,5/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:24O1C3NC3OCCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s9;s10;s11;s12;s2s9s13;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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 796 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.37533905/37533905/oxazinoisoindolium+2e_stat HFTyp RHF Charge -1 Mult 1 NEL 100 Dim 1098 ENuc 873.4694928772 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 5.436e-06 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.277 sec 8 6 7 6 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 178.12319999999994 AuxInfo=1/0/N:12,11,7,13,10,8,6,14,9,2,4,3,1,5/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:24O1C3NC3OCCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s9;s10;s11;s12;s2s9s13;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; -1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 178.12319999999994 AuxInfo=1/0/N:12,11,7,13,10,8,6,14,9,2,4,3,1,5/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:24O1C3NC3OCCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s9;s10;s11;s12;s2s9s13;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; -628.63464974 873.46949288 -1502.10414262 -2604.47322569 1102.36908307 -1256.26669379 627.63204405 2.00159744 50.000029649924 50.000029649924 100.000059299848 -26.162304184076 -1.859552736127 -28.021856920203 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 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557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 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19.3511 19.4843 19.8760 19.9511 20.0999 20.2478 20.5585 20.7215 20.9018 21.0430 21.3286 21.5429 21.6413 21.7681 22.2706 22.4082 22.6309 22.8319 22.8626 23.4206 23.7157 24.0985 24.2493 24.6527 24.7406 24.8384 25.1826 25.6154 25.9281 26.0049 26.2566 26.3614 26.5307 26.6759 26.8942 27.1457 27.1923 27.3021 27.4642 27.7201 27.8029 27.9421 28.1438 28.2633 28.4156 28.7109 28.9137 28.9765 29.0474 29.1749 29.4026 29.4451 29.5090 29.8882 29.9214 29.9880 30.3244 30.8634 30.9466 31.1588 31.2977 31.4569 31.7598 31.7877 32.0207 32.2877 32.3470 32.6968 32.7566 32.8969 33.1551 33.2759 33.3721 33.5614 33.7051 33.9169 33.9600 34.1671 34.2528 34.4491 34.5646 34.9092 35.1912 35.3330 35.4311 35.6718 35.9272 36.0760 36.3636 36.6075 36.9069 36.9804 37.7037 37.7669 37.8698 38.1648 38.2457 38.3423 38.7266 38.9378 39.2951 39.4582 39.6715 39.8984 39.9884 40.2106 40.2481 40.9545 41.0972 41.2284 41.6370 41.8153 41.8630 42.4701 42.4909 42.6833 43.1585 43.2612 43.7426 43.9547 44.5558 44.9146 45.0953 45.4590 45.6569 45.8534 46.2342 46.5548 47.0821 47.1709 47.6966 48.0369 48.2244 48.2826 48.7251 49.0463 49.2221 49.5959 49.9808 50.3609 50.5388 50.7361 50.9340 50.9913 51.4011 51.8240 52.1567 52.4338 52.6197 52.9364 53.9388 54.1908 54.2967 54.4337 54.7155 54.9152 55.2180 55.3981 55.5700 56.0197 56.0499 56.3266 56.6212 56.6863 57.1363 57.3342 57.7631 57.9893 58.2279 58.5228 58.6965 58.8930 59.3998 59.7048 59.8404 59.9930 60.1054 60.2723 60.6078 60.7833 60.9212 61.1911 61.2866 61.4733 61.5939 61.8055 61.9123 62.2861 62.4604 62.5571 62.7279 62.9295 63.1050 63.2103 63.5112 63.5905 63.7981 63.9762 64.1956 64.2153 64.6998 64.7215 65.0378 65.3205 65.5588 65.6758 65.7447 65.9276 66.2316 66.2385 66.4873 66.5402 66.7594 67.0500 67.1320 67.2638 67.8771 67.8921 67.9632 68.3037 68.5393 68.6527 68.6696 68.9147 69.3791 69.6273 69.7948 70.0025 70.1245 70.3187 70.3883 70.6738 70.8631 70.9189 71.1037 71.2571 71.5631 72.0047 72.1191 72.3142 72.3574 72.6733 72.8159 73.2733 73.3523 73.8263 73.8865 74.0043 74.1649 74.4836 74.7203 74.8751 75.1842 75.3279 75.6390 75.8168 75.9276 76.0590 76.3495 76.5663 76.7547 76.8876 77.1719 77.3081 77.5439 77.7129 77.9314 78.3692 78.4400 78.7447 79.0421 79.2696 79.6296 79.7575 79.8182 80.3045 80.4666 80.5715 80.6956 80.7638 80.9811 81.3122 81.5826 81.6984 81.9267 82.0800 82.2910 82.5019 82.5809 82.8406 83.0361 83.2070 83.5992 83.8090 83.8852 83.9347 84.1167 84.2822 84.4172 84.7236 85.1074 85.3033 85.3930 85.5433 85.5763 86.0254 86.2958 86.3416 86.4668 86.8794 87.0026 87.2493 88.0413 88.1701 88.3663 88.7658 89.0934 89.2270 89.6991 90.3448 90.4302 90.5349 91.0692 91.2334 91.6873 91.8389 92.1776 92.7167 93.2410 93.4043 93.6284 93.9100 94.2904 94.5040 94.8094 94.9330 95.4522 95.6749 95.8553 96.0647 96.5975 96.8444 97.2766 97.7033 98.0440 98.3746 98.8120 99.1500 99.4759 99.5732 99.8686 100.5408 100.6765 101.2196 101.6193 101.7563 101.9121 102.0559 102.1426 102.5750 102.9468 103.3597 103.9356 104.1188 104.3487 104.5117 104.6339 105.0667 105.5903 105.9767 106.2810 106.5108 106.6217 106.9882 107.1638 107.4339 108.0790 108.5460 108.6450 109.0661 109.2694 109.6247 109.8045 109.8346 110.2587 110.9201 111.2805 112.0417 112.1012 112.6542 113.0330 113.3441 113.4140 114.0549 114.2289 114.7305 114.9008 115.6980 115.8821 116.2868 116.4788 116.7095 117.5430 118.0300 118.1383 118.5119 118.9404 119.4158 119.7439 120.2986 120.4956 121.1831 121.9442 121.9789 122.1756 122.5272 122.8491 123.6453 123.9367 124.2003 124.6121 125.2565 125.9227 126.0748 126.9098 127.3472 127.7920 128.3513 128.8749 129.3215 129.9269 130.3754 130.8515 131.7934 131.8610 132.1472 132.7674 133.2271 133.4530 134.7344 134.9267 135.5750 136.1100 136.3313 137.0484 137.7492 138.2079 139.3681 139.5868 140.3154 140.5810 141.2771 141.7549 141.8916 142.3071 143.1083 143.2987 144.0060 144.6413 145.1552 145.5813 146.0044 146.9650 147.1748 147.4127 147.9298 148.2603 148.5501 148.8926 149.3145 149.7204 149.9927 150.2622 150.4607 150.9750 151.2929 151.9163 152.4429 152.9286 152.9636 152.9783 153.4866 153.8098 154.3288 154.7219 154.9163 155.4784 155.5526 155.9713 156.3067 156.8263 157.2262 157.4661 157.8279 157.8876 158.2321 158.6089 158.8255 159.1988 159.3158 159.7231 160.4626 160.6113 160.7949 161.1101 161.7017 162.1266 162.2858 162.4333 162.6820 163.0171 163.1487 163.3562 163.8967 164.2114 164.5088 164.7992 165.1014 165.7665 165.8466 166.5122 166.8419 167.2439 167.5614 168.0336 168.1591 168.2762 168.5853 169.2408 169.4080 169.6628 170.0221 170.1396 170.5931 170.6974 170.8640 171.0915 171.3591 171.5464 171.6426 172.0207 172.4008 172.5519 172.8395 173.0722 173.2433 173.6269 173.9980 174.0639 174.2978 174.6018 174.8399 174.9243 174.9798 175.1806 175.5033 175.7657 176.1270 176.4673 176.6321 176.8136 176.9172 177.1044 177.5326 177.7768 177.9430 178.2011 178.4063 178.5413 178.7653 178.8803 179.2684 179.4528 179.5179 179.6801 180.1132 180.2316 180.4239 180.6092 180.8751 181.2006 181.2136 181.5415 181.6009 181.9479 182.2317 182.3343 182.6090 182.8521 183.0119 183.1954 183.2615 183.4974 183.6849 184.3023 184.5492 184.7663 184.9056 185.1541 185.3189 185.6103 185.7770 186.3288 186.3463 186.5505 186.6405 186.7287 187.2464 187.7804 187.8035 188.0317 188.2811 188.4186 188.8265 189.2922 189.5353 189.7525 190.1378 190.3760 190.5350 190.9157 191.1022 191.4442 191.6726 191.9238 192.0558 192.2279 192.4901 192.6135 193.0526 193.1737 193.5092 194.0957 194.1380 194.5265 194.7532 195.0337 195.1095 195.2687 195.2966 195.7953 195.9852 196.3637 196.5908 196.9246 197.4802 197.8444 197.9038 198.1924 198.3243 198.6257 199.2824 199.6569 200.1278 200.8795 200.9155 201.2185 201.4338 201.4452 202.4921 202.7033 202.9660 203.1552 203.1603 203.8067 204.3731 204.9553 205.1002 205.4243 205.6841 206.4475 206.8053 207.7734 208.0204 208.1314 208.3497 209.0233 209.3482 209.6570 209.9861 210.3273 210.6095 211.1156 211.5034 211.8031 211.8400 212.6727 212.9073 213.2060 213.5927 213.8241 213.9392 214.1776 214.5802 215.1058 215.2509 215.4764 215.7546 215.9988 216.1792 216.3637 216.6506 217.2003 217.5012 217.6833 217.7040 218.4746 218.9993 219.3134 219.9032 220.0359 220.3272 220.4797 220.9883 221.3035 221.5030 222.0303 222.4688 222.6951 222.8627 223.2571 223.5295 223.7247 224.0177 224.1737 224.7598 225.0858 225.3197 225.8382 226.1262 226.3985 226.7605 227.2102 227.5209 228.0267 228.2246 228.3448 228.8827 229.8294 230.2062 230.6533 231.0104 231.2247 231.2974 231.7146 232.2159 232.4019 232.6039 232.9680 233.3122 233.5587 233.6911 234.3233 234.8174 235.0298 235.2372 235.5157 236.1343 236.5453 236.7896 237.0623 237.3712 237.4602 237.5553 237.9299 238.0536 238.2860 238.4392 238.8789 238.9946 239.2757 239.5817 239.8203 239.9407 240.1186 240.3517 240.7662 240.9568 241.0789 241.4414 241.7998 242.3126 242.5302 242.9568 243.6971 243.8412 243.9879 244.3818 244.6987 244.9539 245.1380 245.1993 245.6619 245.8179 246.3794 246.4733 247.3680 247.8979 248.4430 248.6268 248.8997 249.2932 249.8033 251.1269 251.6411 251.7501 252.1732 252.6382 253.1202 253.7739 254.0610 254.5115 254.6751 254.9401 255.0722 255.3043 255.7618 256.1957 256.3235 256.5557 257.3462 257.4549 258.2405 258.4791 259.1994 260.4553 260.6681 262.6723 262.9343 263.6565 264.5430 265.6382 266.1410 267.1790 268.1893 268.4079 269.7454 270.2185 270.5906 271.3621 272.0684 272.5265 272.7946 274.1517 275.3865 275.5902 275.6703 276.2343 276.4209 277.0891 277.8153 278.1632 278.8647 279.0324 279.6341 279.9574 280.1478 280.3964 281.0151 281.2012 282.0548 283.0288 283.4582 284.0429 284.5411 284.9502 285.4920 285.6060 286.1587 286.8187 287.3755 287.5461 287.7376 288.8178 289.5936 290.3372 290.4072 290.6226 291.0779 291.1608 293.4598 293.9701 295.1074 295.3255 296.2990 296.8710 298.1690 298.8677 299.5486 299.6314 300.7598 301.8470 303.9203 304.3989 305.7983 307.3879 308.0970 309.7219 311.7077 314.8457 316.1940 317.7126 319.4539 323.0434 325.7430 327.6435 330.4934 330.6354 331.6396 336.3852 337.2403 339.1478 339.5386 340.8430 341.9529 342.9857 343.7926 344.1894 345.7885 346.2731 347.8782 348.6632 350.0914 351.3593 353.2586 353.8291 357.3781 358.1199 361.5237 362.9578 366.3485 367.7672 368.6540 370.8018 371.7128 378.8228 387.9313 389.9778 400.2912 403.3638 417.0569 418.1212 781.2773 793.4611 796.4222 799.4672 800.7464 806.7194 809.6143 809.8506 810.9402 811.4523 820.3781 1056.0712 1342.8707 1345.1257 4044.6708 4056.2953 4059.4191 4061.3532 4062.9867 4069.6631 4071.1741 4072.8585 4073.0878 4075.3314 4082.7151 5418.7175 6952.7960 6955.9277 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C N C O C C C C C C C C C H H H H H H H H H H -0.573272 0.207504 -0.405028 0.165041 -0.448667 0.199834 -0.103442 0.125676 0.091064 -0.197231 -0.143854 -0.223472 -0.135084 -0.014017 -0.010612 0.045995 0.046503 0.029924 0.017774 0.085967 0.067347 0.040433 0.040177 0.091442 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C N C O C C C C C C C C C H H H H H H H H H H 0.203536 -0.662067 0.411704 -0.620610 0.532196 -0.019947 0.095619 0.040360 -0.172595 0.033619 -0.007691 -0.034195 0.053583 -0.164775 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