Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7074,1.5191,1.3999;1.5442,.721,1.477;.728,1.9836,.5067;2.8084,-.3576,.6871;.9992,.005,-2.239;.8391,-.1405,-3.1741;-1.3801,-.0706,1.2586;-.1557,1.0137,1.4209;.2432,-.4036,-1.7659;-2.0892,.054,1.8954;2.3456,-.2288,1.5565;1.7835,-1.0356,1.7095;.5012,-2.1159,1.8064;.4562,-2.7434,1.0817;-.2785,-1.5444,1.688;.5857,2.5145,-1.0053;.8124,1.7559,-1.5708;-.372,2.5811,-1.0912;3.3483,-.5124,-.8734;2.5849,-.3897,-1.4678;4.0035,.1379,-1.133;-1.9387,-.1693,-.112;-1.0306,-.9902,-.853;-3.1865,-.7382,-.0912;-1.9717,1.0938,-.714; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.2674821543 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 1.943e-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 0.006 sec Total time needed 0.017 sec 0 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 4 179.80200959999996 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45.2620 45.9448 45.9846 46.4980 46.6902 46.8053 47.0511 47.4089 47.4932 47.5243 47.6048 47.6209 47.7695 47.9010 48.0899 48.1508 48.2634 48.4062 48.9274 49.1670 49.6194 49.8370 50.3438 50.4804 50.7933 51.5076 51.8567 52.3377 52.8196 53.0822 53.2486 54.4315 55.0064 56.8349 61.4591 65.8179 66.1573 66.4692 66.9274 67.4275 68.8296 69.1649 70.5855 71.0801 71.7966 72.5343 72.6968 72.9585 73.5312 75.3611 76.1859 76.4034 80.3923 83.4685 87.8478 89.1045 89.4444 270.5793 688.1961 689.0991 691.6178 692.9183 694.4373 695.4906 698.0990 889.9907 891.6572 899.3219 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.902790 0.497999 0.481323 0.474938 -0.882795 0.445443 -0.778643 0.493045 0.489241 0.453038 -0.905881 0.475233 -0.858126 0.433387 0.468270 -0.859850 0.449541 0.451644 -0.861417 0.460058 0.432337 0.731408 -0.427134 -0.359238 -0.401031 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9028 0.5020 0.5187 0.5251 8.8828 0.5546 8.7786 0.5070 0.5108 0.5470 8.9059 0.5248 8.8581 0.5666 0.5317 8.8598 0.5505 0.5484 8.8614 0.5399 0.5677 4.2686 9.4271 9.3592 9.4010 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9028 0.4980 0.4813 0.4749 -0.8828 0.4454 -0.7786 0.4930 0.4892 0.4530 -0.9059 0.4752 -0.8581 0.4334 0.4683 -0.8598 0.4495 0.4516 -0.8614 0.4601 0.4323 0.7314 -0.4271 -0.3592 -0.4010 1.6744 0.7593 0.7989 0.8029 1.6938 0.7847 1.8700 0.7833 0.7803 0.7753 1.6703 0.8014 1.6913 0.7955 0.7961 1.7080 0.8148 0.7949 1.6806 0.8061 0.7944 3.6117 0.9781 1.0574 1.0053 1.6744 0.7593 0.7989 0.8029 1.6938 0.7847 1.8700 0.7833 0.7803 0.7753 1.6703 0.8014 1.6913 0.7955 0.7961 1.7080 0.8148 0.7949 1.6806 0.8061 0.7944 3.6117 0.9781 1.0574 1.0053 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 0.4029 0.5915 0.6018 0.3547 0.2060 0.6251 0.1743 0.7832 0.6400 0.1097 0.1197 0.1731 0.7658 0.1038 0.7839 0.1312 0.6259 0.1740 0.7924 0.6864 0.7035 0.7543 0.6839 0.7940 0.8000 1.0223 0.9252 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 8 22 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010478960 -857.902736826135 20.00583 -18.60987 1.39596 1.98706 -1.95125 0.03581 1.99597 -3.06319 -1.06722 1.75754 4.46730 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7073,1.52,1.4005;1.5441,.7211,1.4772;.728,1.9846,.5075;2.8064,-.3593,.6856;.9995,.0051,-2.2396;.8392,-.1402,-3.1748;-1.3802,-.0712,1.2591;-.1557,1.0147,1.4215;.2434,-.4033,-1.7667;-2.0895,.0542,1.8954;2.3449,-.2288,1.5554;1.7826,-1.0352,1.7111;.5013,-2.1165,1.8072;.4554,-2.7433,1.0819;-.2788,-1.5451,1.6903;.5866,2.5147,-1.0054;.813,1.7563,-1.5712;-.3712,2.5822,-1.0916;3.3482,-.5122,-.8741;2.5852,-.3893,-1.4691;4.0038,.1379,-1.1333;-1.9384,-.17,-.1117;-1.0292,-.9904,-.8525;-3.1861,-.7395,-.0921;-1.9717,1.093,-.7133; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.2173342558 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 1.945e-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 0.009 sec Total time needed 0.020 sec 0 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7073,1.52,1.4005;1.5441,.7211,1.4772;.728,1.9846,.5075;2.8064,-.3593,.6856;.9995,.0051,-2.2396;.8392,-.1402,-3.1748;-1.3802,-.0712,1.2591;-.1557,1.0147,1.4215;.2434,-.4033,-1.7667;-2.0895,.0542,1.8954;2.3449,-.2288,1.5554;1.7826,-1.0352,1.7111;.5013,-2.1165,1.8072;.4554,-2.7433,1.0819;-.2788,-1.5451,1.6903;.5866,2.5147,-1.0054;.813,1.7563,-1.5712;-.3712,2.5822,-1.0916;3.3482,-.5122,-.8741;2.5852,-.3893,-1.4691;4.0038,.1379,-1.1333;-1.9384,-.17,-.1117;-1.0292,-.9904,-.8525;-3.1861,-.7395,-.0921;-1.9717,1.093,-.7133; -857.98511144 820.21733426 -1678.20244569 -2823.53785949 1145.33541379 -1710.77088002 852.78576859 2.00609689 51.000024933591 51.000024933591 102.000049867181 -54.239249667613 -4.640029173417 -58.879278841030 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 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41.8017 45.2629 45.9466 45.9846 46.4980 46.6899 46.8053 47.0533 47.4106 47.4955 47.5259 47.6058 47.6230 47.7716 47.9042 48.0922 48.1501 48.2637 48.4069 48.9292 49.1677 49.6184 49.8391 50.3417 50.4802 50.7957 51.5099 51.8550 52.3412 52.8187 53.0806 53.2471 54.4312 55.0051 56.8355 61.4626 65.8112 66.1577 66.4698 66.9174 67.4319 68.8317 69.1634 70.5834 71.0849 71.7938 72.5316 72.6929 72.9568 73.5228 75.3596 76.1869 76.3943 80.3881 83.4673 87.8465 89.1057 89.4396 270.5766 688.1967 689.0987 691.6130 692.9188 694.4343 695.4878 698.0956 889.9897 891.6585 899.3197 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.902722 0.498049 0.481325 0.475041 -0.882778 0.445408 -0.778599 0.492981 0.489242 0.452983 -0.905990 0.475305 -0.858115 0.433436 0.468233 -0.859829 0.449547 0.451607 -0.861418 0.460096 0.432339 0.731427 -0.427250 -0.359350 -0.400969 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9027 0.5020 0.5187 0.5250 8.8828 0.5546 8.7786 0.5070 0.5108 0.5470 8.9060 0.5247 8.8581 0.5666 0.5318 8.8598 0.5505 0.5484 8.8614 0.5399 0.5677 4.2686 9.4272 9.3593 9.4010 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9027 0.4980 0.4813 0.4750 -0.8828 0.4454 -0.7786 0.4930 0.4892 0.4530 -0.9060 0.4753 -0.8581 0.4334 0.4682 -0.8598 0.4495 0.4516 -0.8614 0.4601 0.4323 0.7314 -0.4272 -0.3593 -0.4010 1.6745 0.7593 0.7989 0.8028 1.6938 0.7848 1.8700 0.7834 0.7803 0.7754 1.6702 0.8014 1.6913 0.7954 0.7961 1.7079 0.8148 0.7949 1.6806 0.8061 0.7944 3.6116 0.9779 1.0572 1.0053 1.6745 0.7593 0.7989 0.8028 1.6938 0.7848 1.8700 0.7834 0.7803 0.7754 1.6702 0.8014 1.6913 0.7954 0.7961 1.7079 0.8148 0.7949 1.6806 0.8061 0.7944 3.6116 0.9779 1.0572 1.0053 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 0.4027 0.5917 0.6021 0.3548 0.2059 0.6249 0.1744 0.7832 0.6400 0.1097 0.1197 0.1729 0.7659 0.1038 0.7841 0.1313 0.6258 0.1740 0.7924 0.6865 0.7035 0.7545 0.6838 0.7940 0.7999 1.0222 0.9254 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 8 22 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010476914 -857.902712342193 19.99993 -18.60534 1.39460 1.99478 -1.95653 0.03824 1.99585 -3.06126 -1.06541 1.75541 4.46189 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7072,1.5211,1.4014;1.5437,.7209,1.4774;.7284,1.9854,.5084;2.8061,-.3578,.6846;.9998,.0059,-2.2404;.8393,-.1401,-3.1755;-1.3803,-.072,1.2594;-.1558,1.016,1.4222;.2441,-.4033,-1.7672;-2.0899,.0544,1.8954;2.3434,-.2292,1.5542;1.7811,-1.036,1.708;.5005,-2.1172,1.8095;.455,-2.7444,1.0845;-.2793,-1.5457,1.6912;.5871,2.5155,-1.0054;.8143,1.7571,-1.571;-.3708,2.5824,-1.0918;3.3479,-.5121,-.8746;2.585,-.3894,-1.4696;4.0037,.1376,-1.1341;-1.9378,-.1706,-.1115;-1.028,-.9909,-.8521;-3.1856,-.7404,-.0928;-1.9712,1.0923,-.7129; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.1641540237 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 1.946e-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 0.013 sec Total time needed 0.024 sec 0 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 4 179.80200959999996 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-531.4678 -531.1046 -531.0799 -530.9463 -530.7417 -530.6637 -191.9093 -35.4186 -34.2253 -33.9373 -32.1092 -31.5838 -31.2842 -30.9198 -30.7978 -30.6330 -30.1754 -17.7377 -17.5999 -17.2999 -17.2480 -17.0417 -17.0139 -16.6436 -16.5490 -15.7204 -15.1348 -14.9054 -14.1543 -13.8841 -13.3277 -13.0957 -13.0312 -12.7534 -12.6684 -12.4216 -12.2865 -11.8991 -11.7940 -11.3607 -11.2319 -11.0415 -10.9517 -10.7921 -10.6838 -10.4777 -10.3187 2.0771 3.1349 3.4714 3.9144 4.2874 5.5213 6.1796 6.8055 6.8304 7.1463 7.6019 7.7969 8.2565 8.8101 9.1186 9.2280 10.0779 10.9293 12.0060 13.0209 14.3563 15.2366 19.8347 21.1254 21.8453 22.4096 23.1051 23.2419 23.6864 24.0081 24.4390 24.8086 25.1058 25.6624 25.8988 26.0685 26.2738 26.5820 26.9054 27.2726 28.0950 28.3966 28.8169 29.5406 29.7676 30.1253 30.3500 30.8230 31.3359 31.5554 31.8995 32.1159 32.5085 32.5849 33.2197 33.4429 33.6203 33.7003 34.3333 34.8639 35.2632 35.4817 35.7214 36.4058 36.7676 37.2020 37.3306 37.7560 38.3552 38.8015 39.5074 40.3906 40.5436 41.7991 45.2639 45.9463 45.9828 46.4958 46.6890 46.8030 47.0509 47.4097 47.4912 47.5249 47.6040 47.6199 47.7684 47.9000 48.0918 48.1523 48.2634 48.4069 48.9267 49.1660 49.6114 49.8382 50.3395 50.4783 50.7954 51.5079 51.8538 52.3379 52.8162 53.0805 53.2449 54.4331 55.0088 56.8309 61.4661 65.8060 66.1550 66.4670 66.9220 67.4281 68.8287 69.1600 70.5787 71.0853 71.7832 72.5295 72.6914 72.9531 73.5191 75.3524 76.1756 76.3795 80.3829 83.4662 87.8427 89.1054 89.4352 270.5738 688.1933 689.0934 691.6205 692.9161 694.4291 695.4843 698.0902 889.9851 891.6579 899.3161 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.902646 0.498080 0.481283 0.475077 -0.882782 0.445416 -0.778525 0.492919 0.489224 0.452945 -0.905975 0.475341 -0.857973 0.433384 0.468255 -0.859853 0.449547 0.451580 -0.861420 0.460101 0.432367 0.731448 -0.427443 -0.359497 -0.400851 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9026 0.5019 0.5187 0.5249 8.8828 0.5546 8.7785 0.5071 0.5108 0.5471 8.9060 0.5247 8.8580 0.5666 0.5317 8.8599 0.5505 0.5484 8.8614 0.5399 0.5676 4.2686 9.4274 9.3595 9.4009 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9026 0.4981 0.4813 0.4751 -0.8828 0.4454 -0.7785 0.4929 0.4892 0.4529 -0.9060 0.4753 -0.8580 0.4334 0.4683 -0.8599 0.4495 0.4516 -0.8614 0.4601 0.4324 0.7314 -0.4274 -0.3595 -0.4009 1.6747 0.7592 0.7989 0.8028 1.6938 0.7848 1.8701 0.7835 0.7803 0.7754 1.6702 0.8014 1.6916 0.7955 0.7961 1.7078 0.8148 0.7949 1.6807 0.8061 0.7944 3.6116 0.9777 1.0571 1.0054 1.6747 0.7592 0.7989 0.8028 1.6938 0.7848 1.8701 0.7835 0.7803 0.7754 1.6702 0.8014 1.6916 0.7955 0.7961 1.7078 0.8148 0.7949 1.6807 0.8061 0.7944 3.6116 0.9777 1.0571 1.0054 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 0.4023 0.5919 0.6024 0.3551 0.2057 0.6247 0.1745 0.7832 0.6400 0.1096 0.1197 0.1727 0.7659 0.1038 0.7843 0.1312 0.6256 0.1742 0.7924 0.6864 0.7036 0.7545 0.6838 0.7940 0.7996 1.0220 0.9256 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 8 22 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010475282 -857.902731383383 19.99571 -18.59785 1.39786 2.00041 -1.96179 0.03862 1.99328 -3.06044 -1.06716 1.75907 4.47119 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7072,1.5214,1.4015;1.5438,.7205,1.4755;.7278,1.9861,.5088;2.8055,-.3586,.684;1.0001,.0057,-2.2408;.8394,-.1394,-3.176;-1.3801,-.0724,1.2595;-.1556,1.0163,1.4226;.2441,-.4028,-1.7677;-2.0898,.0538,1.8953;2.3426,-.2293,1.5535;1.7804,-1.036,1.7082;.5005,-2.1172,1.8104;.4548,-2.7444,1.0854;-.2796,-1.546,1.6925;.5875,2.5159,-1.0055;.8141,1.7572,-1.5708;-.3702,2.5833,-1.0919;3.3478,-.5124,-.8748;2.5848,-.3893,-1.4698;4.0033,.138,-1.1335;-1.9373,-.1708,-.1115;-1.0275,-.9913,-.8521;-3.185,-.7408,-.0925;-1.9708,1.0921,-.7132; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.1743163926 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 1.947e-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 0.015 sec Total time needed 0.026 sec 0 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 4 179.80200959999996 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41.8004 45.2647 45.9465 45.9836 46.4975 46.6869 46.8007 47.0520 47.4083 47.4919 47.5227 47.6020 47.6192 47.7679 47.9006 48.0907 48.1497 48.2619 48.4048 48.9263 49.1655 49.6135 49.8433 50.3360 50.4808 50.7939 51.5093 51.8528 52.3384 52.8135 53.0816 53.2453 54.4341 55.0102 56.8278 61.4691 65.8106 66.1565 66.4665 66.9170 67.4313 68.8312 69.1615 70.5809 71.0895 71.7852 72.5281 72.6923 72.9570 73.5194 75.3526 76.1719 76.3778 80.3906 83.4690 87.8436 89.1055 89.4369 270.5751 688.1939 689.0918 691.6173 692.9190 694.4289 695.4829 698.0960 889.9857 891.6584 899.3165 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.902509 0.498032 0.481221 0.475134 -0.882798 0.445426 -0.778457 0.492817 0.489243 0.452911 -0.905980 0.475381 -0.857938 0.433428 0.468280 -0.859820 0.449525 0.451532 -0.861416 0.460136 0.432370 0.731348 -0.427486 -0.359542 -0.400838 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9025 0.5020 0.5188 0.5249 8.8828 0.5546 8.7785 0.5072 0.5108 0.5471 8.9060 0.5246 8.8579 0.5666 0.5317 8.8598 0.5505 0.5485 8.8614 0.5399 0.5676 4.2687 9.4275 9.3595 9.4008 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9025 0.4980 0.4812 0.4751 -0.8828 0.4454 -0.7785 0.4928 0.4892 0.4529 -0.9060 0.4754 -0.8579 0.4334 0.4683 -0.8598 0.4495 0.4515 -0.8614 0.4601 0.4324 0.7313 -0.4275 -0.3595 -0.4008 1.6749 0.7592 0.7990 0.8027 1.6938 0.7847 1.8701 0.7836 0.7803 0.7754 1.6701 0.8014 1.6917 0.7954 0.7960 1.7078 0.8148 0.7949 1.6807 0.8061 0.7944 3.6118 0.9776 1.0570 1.0055 1.6749 0.7592 0.7990 0.8027 1.6938 0.7847 1.8701 0.7836 0.7803 0.7754 1.6701 0.8014 1.6917 0.7954 0.7960 1.7078 0.8148 0.7949 1.6807 0.8061 0.7944 3.6118 0.9776 1.0570 1.0055 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 0.4020 0.5921 0.6026 0.3554 0.2056 0.6246 0.1746 0.7832 0.6400 0.1096 0.1198 0.1726 0.7660 0.1039 0.7845 0.1312 0.6254 0.1744 0.7924 0.6864 0.7036 0.7546 0.6837 0.7940 0.7996 1.0219 0.9257 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 8 22 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010475422 -857.902757544220 19.99026 -18.59309 1.39717 2.00378 -1.96426 0.03952 1.99401 -3.05985 -1.06584 1.75774 4.46783 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7073,1.5218,1.4017;1.544,.7199,1.4768;.7287,1.9854,.5086;2.8032,-.359,.6824;1.0002,.0066,-2.2416;.8396,-.1391,-3.1766;-1.3799,-.0731,1.2598;-.1554,1.0171,1.4225;.2449,-.4026,-1.768;-2.0899,.053,1.8952;2.3414,-.2296,1.5525;1.7793,-1.0362,1.7088;.5006,-2.1172,1.8117;.4541,-2.7444,1.0867;-.2797,-1.5461,1.6946;.5875,2.5167,-1.0057;.814,1.7583,-1.5713;-.37,2.5841,-1.092;3.3468,-.5123,-.8752;2.5844,-.3889,-1.471;4.003,.1376,-1.1334;-1.9363,-.1713,-.1115;-1.0262,-.9916,-.8516;-3.1838,-.7415,-.093;-1.9696,1.0916,-.7132; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.2221675935 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 1.947e-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 0.007 sec Total time needed 0.018 sec 0 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 4 179.80200959999996 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45.2675 45.9488 45.9860 46.4993 46.6894 46.8007 47.0518 47.4072 47.4907 47.5234 47.6022 47.6188 47.7680 47.9002 48.0928 48.1505 48.2656 48.4055 48.9272 49.1674 49.6094 49.8438 50.3362 50.4850 50.7962 51.5127 51.8555 52.3411 52.8111 53.0791 53.2512 54.4373 55.0132 56.8275 61.4751 65.8149 66.1600 66.4695 66.9150 67.4337 68.8336 69.1639 70.5867 71.0958 71.7902 72.5314 72.6976 72.9577 73.5211 75.3615 76.1702 76.3824 80.4040 83.4729 87.8449 89.1079 89.4401 270.5787 688.1949 689.0945 691.6194 692.9189 694.4299 695.4902 698.0938 889.9884 891.6595 899.3180 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.902581 0.498083 0.481151 0.475249 -0.882799 0.445438 -0.778389 0.492745 0.489246 0.452864 -0.906051 0.475498 -0.857889 0.433479 0.468274 -0.859779 0.449502 0.451484 -0.861413 0.460184 0.432398 0.731198 -0.427466 -0.359536 -0.400891 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9026 0.5019 0.5188 0.5248 8.8828 0.5546 8.7784 0.5073 0.5108 0.5471 8.9061 0.5245 8.8579 0.5665 0.5317 8.8598 0.5505 0.5485 8.8614 0.5398 0.5676 4.2688 9.4275 9.3595 9.4009 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9026 0.4981 0.4812 0.4752 -0.8828 0.4454 -0.7784 0.4927 0.4892 0.4529 -0.9061 0.4755 -0.8579 0.4335 0.4683 -0.8598 0.4495 0.4515 -0.8614 0.4602 0.4324 0.7312 -0.4275 -0.3595 -0.4009 1.6748 0.7591 0.7991 0.8026 1.6938 0.7847 1.8702 0.7836 0.7803 0.7754 1.6699 0.8013 1.6918 0.7954 0.7961 1.7078 0.8148 0.7949 1.6808 0.8060 0.7944 3.6120 0.9776 1.0570 1.0054 1.6748 0.7591 0.7991 0.8026 1.6938 0.7847 1.8702 0.7836 0.7803 0.7754 1.6699 0.8013 1.6918 0.7954 0.7961 1.7078 0.8148 0.7949 1.6808 0.8060 0.7944 3.6120 0.9776 1.0570 1.0054 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 0.4015 0.5923 0.6030 0.3559 0.2054 0.6242 0.1748 0.7832 0.6400 0.1095 0.1199 0.1723 0.7660 0.1039 0.7847 0.1312 0.6250 0.1747 0.7923 0.6864 0.7037 0.7547 0.6836 0.7940 0.7996 1.0219 0.9256 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 8 22 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010475894 -857.902759494867 19.98106 -18.58220 1.39887 2.00684 -1.97019 0.03665 1.99505 -3.05940 -1.06435 1.75812 4.46880 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7073,1.5218,1.4017;1.544,.7199,1.4768;.7287,1.9854,.5086;2.8032,-.359,.6824;1.0002,.0066,-2.2416;.8396,-.1391,-3.1766;-1.3799,-.0731,1.2598;-.1554,1.0171,1.4225;.2449,-.4026,-1.768;-2.0899,.053,1.8952;2.3414,-.2296,1.5525;1.7793,-1.0362,1.7088;.5006,-2.1172,1.8117;.4541,-2.7444,1.0867;-.2797,-1.5461,1.6946;.5875,2.5167,-1.0057;.814,1.7583,-1.5713;-.37,2.5841,-1.092;3.3468,-.5123,-.8752;2.5844,-.3889,-1.471;4.003,.1376,-1.1334;-1.9363,-.1713,-.1115;-1.0262,-.9916,-.8516;-3.1838,-.7415,-.093;-1.9696,1.0916,-.7132; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.2221675935 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 1.947e-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 0.006 sec Total time needed 0.017 sec 0 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 4 179.80200959999996 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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 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 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 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