Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7648,-1.0574,.9022;-2.0646,-.8873,1.4171;-.0244,.1262,1.1586;-.1472,-2.1277,1.5681;-.7886,-1.2712,-.5379;-1.1809,-2.1267,-.7283;1.9482,-2.4774,.94;-.8888,2.966,.3104;3.0704,.8689,-.8449;.1399,2.1038,-1.0536;-.6061,1.7689,-1.6037;3.1243,.3374,.9382;3.1491,-.6381,.8283;.2921,1.3747,-.4417;2.2347,.4918,1.2668;-1.458,3.0524,1.0977;-1.1237,2.3672,1.6848;2.7794,-2.3531,.4704;2.5025,-2.2027,-.4606;2.8454,.9944,-1.7877;2.0596,1.5559,-1.7734;-3.5755,1.4663,.1116;-3.3298,.6615,.5807;-2.9639,2.136,.4701;-2.0357,.8693,-2.1459;-2.6994,1.1366,-1.4791;-1.6966,.036,-1.7919;1.7888,-1.5843,-1.9672;2.1938,-.6971,-2.0521;.9064,-1.4133,-1.611; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.6582208581 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.068e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.236 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-6.5029 -6.3200 5.2289 6.4949 6.6963 7.5585 7.8414 8.3275 8.8116 9.2390 9.6323 9.9022 10.6933 10.8991 11.2089 11.3442 11.7547 11.8513 12.1114 12.1939 12.4751 12.6964 13.9270 15.5698 16.5560 17.2349 18.1392 24.9295 25.7167 26.1627 26.6187 26.6900 26.9546 27.1320 27.7788 27.9816 28.5060 28.6046 28.9356 29.0472 29.2641 29.4042 29.7420 29.9198 30.1989 30.6998 31.0289 31.1453 31.2873 31.4342 31.9772 32.1988 32.5005 32.8264 33.0345 33.2468 33.5328 33.6837 33.9783 34.2881 34.4199 34.6624 35.1449 35.5477 35.7190 35.7603 35.9664 36.2622 36.3001 36.8062 36.9054 37.3357 37.9601 38.6043 39.3586 39.7078 40.3575 40.6261 40.9021 41.8756 42.0405 42.5106 42.8786 43.3714 44.1418 44.4432 45.3613 46.0187 48.1259 49.3245 49.5274 50.2809 50.7403 50.9931 51.0306 51.2216 51.3782 51.5330 51.5707 51.6425 51.6700 51.8158 51.8856 51.9799 52.0034 52.0191 52.1199 52.1745 52.2283 52.3146 52.3981 52.4547 52.5202 52.5993 52.7348 53.0686 53.2522 53.4794 53.9730 54.1268 55.5417 55.5832 55.9026 56.6675 57.0205 57.4063 57.6129 57.9641 58.4859 59.2576 59.8500 65.8778 68.6283 68.9388 69.7561 70.0663 70.6069 70.9371 71.2748 71.4798 71.8955 72.4220 73.2434 74.5897 75.6730 75.7635 76.5787 76.7830 77.0746 77.2806 77.5422 78.0076 78.0986 87.5699 91.0016 92.0152 92.1314 273.6888 690.3899 691.4055 694.9928 695.8556 696.1620 696.4208 697.5020 698.3034 698.9685 893.1341 894.1952 901.8734 -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 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.708219 -0.404490 -0.422328 -0.401773 -0.740836 0.429019 0.431820 0.439668 0.436628 -0.894390 0.445764 -0.885127 0.442511 0.431356 0.417358 -0.864618 0.422692 -0.891518 0.442278 -0.891888 0.425234 -0.885531 0.433826 0.436635 -0.893488 0.436436 0.431554 -0.902763 0.438323 0.429431 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2918 9.4045 9.4223 9.4018 8.7408 0.5710 0.5682 0.5603 0.5634 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.9033815060 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.064e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7608,-1.0587,.9035;-2.0568,-.887,1.4216;-.0175,.1256,1.1573;-.1427,-2.1281,1.5665;-.7875,-1.2701,-.5372;-1.1808,-2.1229,-.7331;1.9471,-2.4795,.9366;-.8951,2.9681,.3064;3.0613,.8682,-.8399;.1342,2.1105,-1.0555;-.6071,1.7739,-1.6103;3.1284,.3315,.9382;3.1495,-.6435,.829;.2838,1.3819,-.4414;2.242,.4893,1.2725;-1.4631,3.0512,1.0935;-1.1186,2.3754,1.6823;2.7769,-2.3577,.4651;2.4992,-2.2005,-.4644;2.841,.9926,-1.7831;2.0547,1.5529,-1.7745;-3.5748,1.4669,.109;-3.3341,.6597,.5755;-2.9627,2.1331,.4733;-2.0283,.8659,-2.144;-2.6941,1.1342,-1.4806;-1.6888,.0332,-1.7858;1.7839,-1.5823,-1.9661;2.1935,-.6968,-2.0444;.9036,-1.4099,-1.604; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.1513031701 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.061e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.039 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 0.9160 0.8230 0.9225 0.8832 0.7826 0.7644 0.1266 0.7030 0.1368 0.6962 0.6667 0.7412 0.1663 0.6778 0.7839 0.1559 0.7915 0.1334 0.6725 0.1610 0.7516 0.1484 0.7605 0.7005 0.1403 0.6963 0.7354 0.6880 0.7340 0 1 0 2 0 3 0 4 4 5 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013154484 -1009.956931420565 6.36772 -7.38274 -1.01503 9.13856 -9.63918 -0.50062 -11.08654 11.67533 0.58878 1.27576 3.24273 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.4316735082 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.248 sec Total time needed 0.258 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-6.4882 -6.3025 5.2412 6.5007 6.7086 7.5762 7.8406 8.3388 8.8339 9.2649 9.6358 9.9347 10.6953 10.9184 11.2292 11.3570 11.7821 11.8588 12.1363 12.2172 12.5167 12.7032 13.9325 15.5410 16.5807 17.2611 18.1436 24.9178 25.7211 26.1589 26.6153 26.6870 26.9591 27.1217 27.7941 27.9792 28.5096 28.6066 28.9379 29.0516 29.2631 29.4070 29.7487 29.9348 30.2104 30.6968 31.0681 31.1480 31.3092 31.4418 31.9836 32.1997 32.5193 32.8457 33.0513 33.2809 33.5595 33.6982 33.9860 34.3321 34.4236 34.6774 35.1641 35.5634 35.7416 35.7854 36.0139 36.2540 36.3159 36.7987 36.9159 37.3250 37.9935 38.6267 39.3645 39.7072 40.3951 40.6425 40.9069 41.9041 42.0785 42.5361 42.8859 43.4161 44.1405 44.4465 45.3834 46.0152 48.1419 49.3389 49.5513 50.2819 50.7394 50.9866 51.0284 51.2224 51.3869 51.5396 51.5782 51.6327 51.6792 51.8274 51.9008 51.9909 52.0167 52.0367 52.1232 52.1638 52.2318 52.3178 52.3948 52.4558 52.5247 52.6037 52.7430 53.0746 53.2624 53.4857 53.9848 54.1274 55.5454 55.5872 55.9165 56.6942 57.0220 57.4281 57.6226 57.9800 58.4996 59.3200 59.8523 65.8510 68.6660 68.9763 69.8151 70.1160 70.5425 70.9843 71.2660 71.5447 71.9492 72.4524 73.3135 74.6120 75.7505 75.8365 76.6388 76.8219 77.1363 77.3306 77.5780 78.0339 78.1877 87.5694 91.0470 92.0658 92.1367 273.7133 690.4095 691.4338 695.0087 695.8905 696.2180 696.4835 697.5400 698.3175 699.0440 893.1052 894.2568 901.9155 -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 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.708003 -0.402394 -0.423992 -0.399916 -0.741607 0.429210 0.431659 0.439662 0.436811 -0.894696 0.446031 -0.885144 0.442567 0.430991 0.417568 -0.864507 0.422967 -0.892295 0.442367 -0.892338 0.425509 -0.885555 0.433295 0.436942 -0.894015 0.436075 0.432112 -0.903725 0.438626 0.429792 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2920 9.4024 9.4240 9.3999 8.7416 0.5708 0.5683 0.5603 0.5632 8.8947 0.5540 8.8851 0.5574 0.5690 0.5824 8.8645 0.5770 8.8923 0.5576 8.8923 0.5745 8.8856 0.5667 0.5631 8.8940 0.5639 0.5679 8.9037 0.5614 0.5702 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7080 -0.4024 -0.4240 -0.3999 -0.7416 0.4292 0.4317 0.4397 0.4368 -0.8947 0.4460 -0.8851 0.4426 0.4310 0.4176 -0.8645 0.4230 -0.8923 0.4424 -0.8923 0.4255 -0.8856 0.4333 0.4369 -0.8940 0.4361 0.4321 -0.9037 0.4386 0.4298 3.6487 1.0036 0.9824 1.0069 1.8875 0.7902 0.8157 0.8295 0.8336 1.6652 0.8314 1.6409 0.8318 0.8246 0.8231 1.6647 0.8108 1.6447 0.8325 1.6407 0.8295 1.6479 0.8158 0.8327 1.6496 0.8354 0.8261 1.6329 0.8358 0.8284 3.6487 1.0036 0.9824 1.0069 1.8875 0.7902 0.8157 0.8295 0.8336 1.6652 0.8314 1.6409 0.8318 0.8246 0.8231 1.6647 0.8108 1.6447 0.8325 1.6407 0.8295 1.6479 0.8158 0.8327 1.6496 0.8354 0.8261 1.6329 0.8358 0.8284 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7567,-1.056,.9042;-2.0512,-.8846,1.4239;-.0131,.1301,1.1537;-.1364,-2.1239,1.5667;-.7863,-1.2681,-.537;-1.1807,-2.1204,-.7348;1.9482,-2.4842,.9333;-.9008,2.9727,.3004;3.0606,.8637,-.8362;.133,2.1155,-1.0566;-.6108,1.7771,-1.6078;3.1324,.3255,.94;3.1532,-.6493,.8263;.2828,1.3892,-.4402;2.2464,.4821,1.2765;-1.469,3.0551,1.0884;-1.121,2.3818,1.6798;2.777,-2.363,.4594;2.4963,-2.2024,-.4692;2.8332,.9914,-1.7779;2.0498,1.5559,-1.7636;-3.5729,1.4637,.1058;-3.335,.6577,.5761;-2.9626,2.1311,.472;-2.022,.86,-2.1444;-2.6921,1.1284,-1.4852;-1.6802,.0309,-1.7803;1.7778,-1.5804,-1.9646;2.1877,-.6946,-2.0426;.8986,-1.4079,-1.6; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.6062887713 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.060e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.5890438896 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.198 sec Total time needed 0.209 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7531,-1.0526,.9054;-2.0468,-.8816,1.4283;-.0101,.1336,1.1519;-.1303,-2.1192,1.5688;-.7858,-1.2677,-.5353;-1.1827,-2.1193,-.7299;1.9523,-2.4901,.9272;-.9057,2.9777,.2969;3.056,.8629,-.8304;.1312,2.1213,-1.0535;-.6091,1.778,-1.607;3.1378,.3163,.9419;3.1584,-.6581,.8244;.2814,1.3974,-.4342;2.2513,.4714,1.2778;-1.4771,3.0623,1.0822;-1.1307,2.3913,1.6763;2.7798,-2.3682,.4515;2.4959,-2.2044,-.4756;2.8309,.9923,-1.7722;2.0476,1.557,-1.7592;-3.575,1.4598,.1029;-3.3318,.6563,.5744;-2.9666,2.131,.465;-2.0162,.8557,-2.1434;-2.6876,1.1239,-1.4856;-1.6742,.027,-1.7779;1.7724,-1.578,-1.9653;2.1807,-.6912,-2.0406;.8934,-1.4078,-1.5987; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.6844260947 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7483,-1.0498,.9079;-2.0411,-.8779,1.4333;-.0055,.1368,1.1497;-.1237,-2.1151,1.5718;-.7852,-1.2686,-.5321;-1.1855,-2.1195,-.723;1.9569,-2.4966,.9206;-.9156,2.9849,.2908;3.0564,.8597,-.827;.129,2.1269,-1.0489;-.6079,1.7791,-1.6041;3.1419,.3068,.9421;3.1638,-.6672,.8214;.2805,1.4047,-.4278;2.2565,.4591,1.2823;-1.488,3.0712,1.0754;-1.1394,2.405,1.6734;2.7827,-2.3747,.4419;2.4949,-2.208,-.4836;2.8266,.9929,-1.7673;2.0453,1.5601,-1.7494;-3.577,1.4551,.0981;-3.3302,.6546,.5731;-2.9725,2.131,.4578;-2.0098,.852,-2.1435;-2.6838,1.1189,-1.4881;-1.6647,.0257,-1.7748;1.7665,-1.5754,-1.9666;2.1752,-.6887,-2.0404;.8885,-1.4059,-1.5969; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.7358345538 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.057e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-6.4815 -6.2975 5.2500 6.4921 6.7113 7.5763 7.8430 8.3359 8.8510 9.2764 9.6424 9.9635 10.6937 10.9290 11.2383 11.3619 11.8060 11.8647 12.1643 12.2280 12.5278 12.6947 13.9316 15.5472 16.5648 17.2530 18.1267 24.9052 25.7091 26.1619 26.6167 26.6805 26.9451 27.1296 27.8109 27.9872 28.5037 28.6046 28.9351 29.0411 29.2549 29.4031 29.7374 29.9461 30.2045 30.7031 31.0818 31.1616 31.3315 31.4505 31.9994 32.2117 32.5214 32.8726 33.0417 33.3000 33.5896 33.7112 33.9927 34.3597 34.4259 34.6805 35.1875 35.5592 35.7390 35.8066 36.0572 36.2534 36.3292 36.7779 36.9099 37.3287 38.0283 38.6305 39.3414 39.6782 40.4258 40.6402 40.8476 41.9238 42.1091 42.5352 42.8586 43.4093 44.1612 44.4529 45.3739 46.0351 48.1462 49.3383 49.5421 50.2916 50.7481 50.9832 51.0275 51.2281 51.3839 51.5454 51.5792 51.6345 51.6795 51.8318 51.9082 51.9913 52.0188 52.0401 52.1207 52.1605 52.2361 52.3210 52.3970 52.4482 52.5306 52.6017 52.7481 53.0762 53.2573 53.4830 53.9829 54.1222 55.5377 55.5959 55.9298 56.6998 57.0167 57.4262 57.6389 57.9663 58.5132 59.3594 59.8387 65.8340 68.6732 68.9924 69.8390 70.1397 70.5654 71.0020 71.2855 71.5630 71.9825 72.4979 73.3388 74.6035 75.7573 75.8097 76.6489 76.8389 77.1540 77.3593 77.6047 78.0593 78.2016 87.5627 91.0493 92.0475 92.1375 273.7108 690.4362 691.4451 695.0116 695.8944 696.2523 696.5067 697.5667 698.3350 699.0871 893.1152 894.2424 901.9157 -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 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.708674 -0.402765 -0.422907 -0.400310 -0.741741 0.429565 0.431012 0.440323 0.436771 -0.895022 0.446371 -0.885187 0.442456 0.430968 0.417781 -0.864528 0.422233 -0.892101 0.442383 -0.892589 0.425337 -0.885660 0.433097 0.436973 -0.894604 0.435975 0.432741 -0.904394 0.438603 0.430545 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2913 9.4028 9.4229 9.4003 8.7417 0.5704 0.5690 0.5597 0.5632 8.8950 0.5536 8.8852 0.5575 0.5690 0.5822 8.8645 0.5778 8.8921 0.5576 8.8926 0.5747 8.8857 0.5669 0.5630 8.8946 0.5640 0.5673 8.9044 0.5614 0.5695 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7087 -0.4028 -0.4229 -0.4003 -0.7417 0.4296 0.4310 0.4403 0.4368 -0.8950 0.4464 -0.8852 0.4425 0.4310 0.4178 -0.8645 0.4222 -0.8921 0.4424 -0.8926 0.4253 -0.8857 0.4331 0.4370 -0.8946 0.4360 0.4327 -0.9044 0.4386 0.4305 3.6477 1.0031 0.9839 1.0062 1.8881 0.7900 0.8160 0.8291 0.8337 1.6656 0.8311 1.6411 0.8319 0.8249 0.8230 1.6645 0.8108 1.6448 0.8326 1.6402 0.8298 1.6475 0.8159 0.8327 1.6493 0.8354 0.8259 1.6329 0.8358 0.8280 3.6477 1.0031 0.9839 1.0062 1.8881 0.7900 0.8160 0.8291 0.8337 1.6656 0.8311 1.6411 0.8319 0.8249 0.8230 1.6645 0.8108 1.6448 0.8326 1.6402 0.8298 1.6475 0.8159 0.8327 1.6493 0.8354 0.8259 1.6329 0.8358 0.8280 -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 0.9166 0.8234 0.9230 0.8800 0.7823 0.7653 0.1280 0.7015 0.1376 0.6955 0.6654 0.7401 0.1676 0.6775 0.7835 0.1562 0.7928 0.1338 0.6712 0.1623 0.7506 0.1489 0.7609 0.7003 0.1395 0.6972 0.7327 0.6873 0.7319 0 1 0 2 0 3 0 4 4 5 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013171655 -1009.956983671012 6.24881 -7.27076 -1.02195 9.06292 -9.55642 -0.49350 -11.08678 11.71068 0.62390 1.29505 3.29176 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.746,-1.0493,.9103;-2.0383,-.8767,1.4366;-.003,.1375,1.15;-.1208,-2.1141,1.5744;-.7846,-1.2693,-.5294;-1.1867,-2.1198,-.7188;1.9584,-2.4998,.917;-.9198,2.9891,.2882;3.0559,.8586,-.8249;.1294,2.1291,-1.0457;-.6073,1.7812,-1.6009;3.1453,.3016,.9436;3.1654,-.6719,.818;.2798,1.4078,-.4233;2.2594,.4544,1.282;-1.4946,3.0771,1.071;-1.1454,2.4146,1.6733;2.7838,-2.3795,.4372;2.4951,-2.209,-.4875;2.8268,.9938,-1.7651;2.0452,1.5605,-1.7468;-3.5786,1.453,.095;-3.3307,.6536,.5712;-2.9763,2.1306,.4549;-2.0058,.8509,-2.1431;-2.6825,1.1168,-1.4899;-1.6624,.0241,-1.7746;1.7649,-1.5741,-1.9683;2.1725,-.6869,-2.0413;.8872,-1.4067,-1.5971; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.5201743757 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.042 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.5201743757 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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