Orca 5.0.4 RELEASE 1 2 3 14s10p6d 8s4p1d 4s 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 151.0242 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSeC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.7407,-.8139,-.1184;1.038,-.3207,-.0512;.6064,1.0668,.0701;-.7183,1.3386,.1251;-1.6617,.2681,.0607;-1.2699,-1.0932,-.062;.0483,-1.4007,-.1187;3.3313,.5276,-.0242;1.3367,1.8664,.117;-1.0746,2.3571,.2174;-2.721,.5049,.1071;-2.0252,-1.8677,-.1092;.3695,-2.4335,-.2137; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 418 RIJ-ON(X) (HFX calculated with O(N)) on functions 418 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 134 ENuc 447.9063087962 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 COSX micro iterations for RIJONX calc off 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 5.451e-04 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 418 RIJ-ON(X) (HFX calculated with O(N)) on functions 418 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 134 ENuc 447.8920376750 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 1 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 COSX micro iterations for RIJONX calc off 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 5.454e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 34 6 6 6 6 6 6 1 1 1 1 1 1 151.0242 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSeC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.7407,-.8139,-.1184;1.038,-.3207,-.0512;.6064,1.0668,.0701;-.7183,1.3386,.1251;-1.6617,.2681,.0607;-1.2699,-1.0932,-.062;.0483,-1.4007,-.1187;3.3313,.5276,-.0242;1.3367,1.8664,.117;-1.0746,2.3571,.2174;-2.721,.5049,.1071;-2.0252,-1.8677,-.1092;.3695,-2.4335,-.2137; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 151.0242 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSeC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.7407,-.8141,-.1151;1.0377,-.3212,-.0475;.6068,1.0666,.0729;-.718,1.3387,.1257;-1.6615,.2682,.0598;-1.2699,-1.0933,-.0628;.0484,-1.4011,-.1175;3.3297,.529,-.0342;1.3369,1.8664,.1207;-1.0739,2.3574,.2174;-2.7208,.5052,.1045;-2.0251,-1.8679,-.1114;.3693,-2.434,-.2124; 151.0242 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSeC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.7406,-.8135,-.1202;1.0372,-.3214,-.0487;.6072,1.0667,.0716;-.7176,1.3389,.1253;-1.6612,.2681,.0602;-1.27,-1.0936,-.0623;.0484,-1.4015,-.1177;3.328,.5294,-.0266;1.337,1.8668,.1186;-1.0728,2.3578,.217;-2.7205,.5053,.1056;-2.0248,-1.8686,-.1103;.3688,-2.4345,-.2125; -2631.353592370564 -2631.353589815802 -2631.353595026670 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 0.791723 -0.061361 -0.027283 -0.054921 0.169284 -0.064272 -0.010559 0.194216 0.201607 0.215589 0.221708 0.215854 0.208417 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 33.3103 6.1333 6.1493 6.1536 6.0889 6.1548 6.1671 0.7084 0.6511 0.6222 0.6034 0.6226 0.6351 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6897 -0.1333 -0.1493 -0.1536 -0.0889 -0.1548 -0.1671 0.2916 0.3489 0.3778 0.3966 0.3774 0.3649 2.8065 3.6743 3.6501 3.6604 3.4574 3.6615 3.6377 0.9012 0.8568 0.8359 0.8208 0.8361 0.8444 2.8065 3.6743 3.6501 3.6604 3.4574 3.6615 3.6377 0.9012 0.8568 0.8359 0.8208 0.8361 0.8444 -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 1.6631 0.1355 0.8756 1.0356 1.0221 1.6109 0.8646 1.1619 0.8441 1.1864 0.8317 1.5974 0.8449 0.8556 0 1 0 4 0 7 1 2 1 6 2 3 2 8 3 4 3 9 4 5 4 10 5 6 5 11 6 12 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 0.689731 -0.133291 -0.149251 -0.153624 -0.088865 -0.154844 -0.167081 0.291585 0.348918 0.377776 0.396636 0.377436 0.364873 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -12408.2125 -1611.5010 -1446.6673 -1446.6540 -1446.6159 -297.8936 -296.6111 -295.9700 -295.8826 -295.1293 -295.0563 -234.2396 -176.7331 -176.7322 -176.6085 -74.8357 -74.8165 -74.7527 -74.7056 -74.6713 -37.5436 -35.3489 -34.0666 -32.4292 -29.5340 -29.1364 -26.6350 -25.5695 -24.8528 -24.1172 -23.7891 -22.7166 -22.5517 -21.7505 -21.4919 -20.0749 -18.9979 -15.3431 -10.8308 -9.8088 -9.7057 -7.8287 -5.7499 -5.1475 -4.4496 -4.1495 -3.9837 -2.9660 -2.7049 -2.1410 -1.4027 -0.8159 -0.4416 1.1409 1.5113 2.3480 3.0023 3.2737 3.3734 4.1305 4.6568 4.9782 5.5751 5.9279 6.3285 6.4824 6.6944 7.1209 7.6581 8.1151 8.4329 8.8102 10.2886 10.4093 12.1540 12.9936 13.9757 16.1167 16.3924 16.6618 17.0226 17.3365 18.0556 18.5692 18.8225 19.9896 20.0280 20.7725 21.8197 23.8880 24.0482 25.0152 25.5322 29.0549 29.9993 30.8656 31.2497 31.7831 33.2831 37.5396 38.0395 41.5664 44.0307 44.5482 45.1008 46.5022 46.8340 47.3815 49.1344 49.2895 51.2090 51.9570 54.4832 57.2763 60.6128 61.4856 61.8234 61.8947 64.2691 64.8124 65.8422 71.4968 73.2485 76.0668 77.4746 79.4837 80.0774 83.8824 349.0118 359.0622 359.9537 368.8325 373.9531 382.6593 151.0242 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSeC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.7408,-.8136,-.1194;1.0373,-.3212,-.0505;.6071,1.0666,.0714;-.7177,1.3388,.1251;-1.6613,.2682,.0598;-1.27,-1.0935,-.0624;.0483,-1.4014,-.1178;3.3284,.5293,-.027;1.3369,1.8666,.1195;-1.073,2.3576,.2175;-2.7206,.5053,.1056;-2.0249,-1.8684,-.1099;.3688,-2.4344,-.2119; -2631.36589776 447.90630880 -3079.27220656 -4512.84038606 1433.56817950 -5259.36029373 2627.99439597 2.00128292 37.000094549769 37.000094549769 74.000189099537 -66.533767169344 -3.856817642558 -70.390584811903 -0.007537406 -0.007537534 -0.007537720 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 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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 -12408.2117 -1611.5001 -1446.6663 -1446.6531 -1446.6150 -297.8939 -296.6129 -295.9686 -295.8832 -295.1306 -295.0585 -234.2386 -176.7321 -176.7311 -176.6075 -74.8345 -74.8154 -74.7516 -74.7047 -74.6704 -37.5434 -35.3456 -34.0679 -32.4276 -29.5339 -29.1367 -26.6343 -25.5681 -24.8519 -24.1199 -23.7873 -22.7163 -22.5523 -21.7481 -21.4957 -20.0722 -18.9980 -15.3440 -10.8300 -9.8106 -9.7096 -7.8258 -5.7511 -5.1531 -4.4437 -4.1482 -3.9818 -2.9658 -2.7097 -2.1406 -1.4005 -0.8209 -0.4425 1.1369 1.5123 2.3468 3.0000 3.2743 3.3779 4.1292 4.6568 4.9822 5.5756 5.9280 6.3247 6.4784 6.6937 7.1212 7.6590 8.1148 8.4325 8.8093 10.2865 10.4029 12.1502 12.9926 13.9756 16.1133 16.3922 16.6633 17.0240 17.3329 18.0546 18.5716 18.8212 19.9904 20.0196 20.7796 21.8214 23.8896 24.0459 25.0137 25.5289 29.0560 29.9933 30.8661 31.2472 31.7829 33.2845 37.5426 38.0397 41.5643 44.0306 44.5401 45.0959 46.5071 46.8283 47.3821 49.1251 49.2982 51.2135 51.9466 54.4805 57.2798 60.6066 61.4923 61.8303 61.8892 64.2744 64.7967 65.8343 71.4932 73.2491 76.0664 77.4701 79.4836 80.0820 83.8765 349.0119 359.0615 359.9508 368.8390 373.9430 382.6504 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 0.689867 -0.133711 -0.149068 -0.153748 -0.088938 -0.154983 -0.166673 0.291371 0.349046 0.377809 0.396587 0.377475 0.364966 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 0.791663 -0.061111 -0.027476 -0.054880 0.169271 -0.064089 -0.010812 0.194106 0.201679 0.215582 0.221716 0.215857 0.208497 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C C C C C C H H H H H H 33.3101 6.1337 6.1491 6.1537 6.0889 6.1550 6.1667 0.7086 0.6510 0.6222 0.6034 0.6225 0.6350 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6899 -0.1337 -0.1491 -0.1537 -0.0889 -0.1550 -0.1667 0.2914 0.3490 0.3778 0.3966 0.3775 0.3650 2.8068 3.6745 3.6500 3.6606 3.4574 3.6616 3.6374 0.9013 0.8567 0.8358 0.8209 0.8361 0.8443 2.8068 3.6745 3.6500 3.6606 3.4574 3.6616 3.6374 0.9013 0.8567 0.8358 0.8209 0.8361 0.8443 -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 1.6627 0.1358 0.8758 1.0357 1.0224 1.6109 0.8644 1.1620 0.8441 1.1862 0.8318 1.5973 0.8448 0.8555 0 1 0 4 0 7 1 2 1 6 2 3 2 8 3 4 3 9 4 5 4 10 5 6 5 11 6 12 -0.007537699 -2631.353595141306 -23.23342 21.24696 -1.98647 7.33902 -6.39207 0.94694 1.04899 -0.93171 0.11728 2.20375 5.60148