Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0471,-1.392,.5647;1.3671,-2.4884,-.2511;2.0071,-1.2418,1.5614;.976,-.2376,-.2093;-.2959,-1.5954,1.1732;-.3063,-2.4242,1.6609;-2.1184,1.3831,1.3417;1.7561,-1.2312,-3.2626;-2.6012,1.5699,.5149;-1.6041,2.0703,-.5496;-.9906,.6279,2.5676;-1.2528,.4354,3.4698;-2.8718,.6947,.1973;-.7432,-.227,2.1464;.9097,-1.6222,-3.0369;1.0512,-2.0258,-2.1704;1.3637,2.6865,-.3725;1.431,2.4576,.5925;1.9439,2.0457,-.7964;-2.4292,-1.1282,-.4768;-1.6615,-1.3848,.0788;-2.9857,-1.9048,-.5634;-1.1345,.1415,-2.6218;-1.6812,-.3978,-2.0235;-.3518,-.4187,-2.8217;-.936,2.2488,-1.3013;.0031,2.4361,-.9068;-.9325,1.3907,-1.8991;1.554,1.8359,2.1523;2.0518,1.0146,2.0811;.6619,1.543,2.3991; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.9463913661 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 2.016e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0471,-1.392,.5647;1.3671,-2.4884,-.2511;2.0071,-1.2418,1.5614;.976,-.2376,-.2093;-.2959,-1.5954,1.1732;-.3063,-2.4242,1.6609;-2.1184,1.3831,1.3417;1.7561,-1.2312,-3.2626;-2.6012,1.5699,.5149;-1.6041,2.0703,-.5496;-.9906,.6279,2.5676;-1.2528,.4354,3.4698;-2.8718,.6947,.1973;-.7432,-.227,2.1464;.9097,-1.6222,-3.0369;1.0512,-2.0258,-2.1704;1.3637,2.6865,-.3725;1.431,2.4576,.5925;1.9439,2.0457,-.7964;-2.4292,-1.1282,-.4768;-1.6615,-1.3848,.0788;-2.9857,-1.9048,-.5634;-1.1345,.1415,-2.6218;-1.6812,-.3978,-2.0235;-.3518,-.4187,-2.8217;-.936,2.2488,-1.3013;.0031,2.4361,-.9068;-.9325,1.3907,-1.8991;1.554,1.8359,2.1523;2.0518,1.0146,2.0811;.6619,1.543,2.3991; -1010.55980044 1111.94639137 -2122.50619181 -3616.71569088 1494.20949907 -2014.96823060 1004.40843015 2.00612437 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-11.7301 -11.3013 -11.2456 -10.9580 -10.8834 -10.5265 -10.4741 -10.4265 -10.3662 -10.1949 -10.0755 2.0420 3.0046 3.2627 3.7119 3.8563 4.7725 5.0274 5.8004 6.2107 6.7325 6.9168 7.6020 7.7638 7.9487 8.2076 8.4251 8.8281 8.9595 9.6553 9.9093 10.3980 10.8969 11.9927 13.4527 14.2616 15.4824 20.0385 20.9288 22.4175 22.7084 22.9384 23.1478 23.2573 23.5017 24.1043 24.2595 24.5391 24.7300 25.0401 25.4409 25.7227 25.9878 26.1885 26.6990 26.8223 27.0036 27.2712 27.7328 27.7805 28.2250 28.7997 28.9841 29.2344 29.7740 30.1614 30.3599 30.8926 30.9442 31.3284 31.3699 31.8373 31.9229 31.9440 32.5076 32.5974 33.0306 33.1332 33.4580 33.5677 33.9937 34.2177 34.8148 35.2722 35.6331 35.9506 36.2265 36.5038 36.8511 37.2507 37.4513 37.6399 37.9105 38.6818 39.5765 40.2248 40.5534 41.2120 41.8098 45.6040 46.1607 46.3720 46.7807 46.7885 47.0184 47.3630 47.5132 47.5859 47.6556 47.7832 47.8509 47.8870 48.0086 48.1236 48.1753 48.2072 48.2688 48.3135 48.5411 48.5720 48.7426 49.0470 49.0912 49.1728 49.3418 49.6449 50.3155 50.4605 50.6267 51.0789 51.5032 52.0916 52.5664 52.9644 53.4947 53.8695 53.9778 54.3896 54.7348 56.4658 57.3024 61.4992 66.4158 66.6727 66.9076 67.1386 67.5679 68.2001 68.5813 68.7760 69.0011 69.7492 71.2854 72.0495 73.0479 73.3223 73.3774 73.5550 74.0272 74.3064 74.8305 75.2701 78.2523 78.7947 83.8013 88.6599 89.2170 89.2760 270.5306 688.0481 688.6092 690.4129 691.7482 693.2840 694.6426 694.9842 695.4629 698.3019 891.0855 891.7301 900.2039 -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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.716318 -0.398875 -0.387832 -0.409513 -0.775531 0.442140 0.458862 0.427760 -0.880922 0.489087 -0.876358 0.435600 0.448119 0.477423 -0.846461 0.465200 -0.866368 0.472735 0.434951 -0.880043 0.475869 0.433482 -0.903156 0.452659 0.466563 -0.898334 0.498045 0.496538 -0.865324 0.447187 0.450176 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2837 9.3989 9.3878 9.4095 8.7755 0.5579 0.5411 0.5722 8.8809 0.5109 8.8764 0.5644 0.5519 0.5226 8.8465 0.5348 8.8664 0.5273 0.5650 8.8800 0.5241 0.5665 8.9032 0.5473 0.5334 8.8983 0.5020 0.5035 8.8653 0.5528 0.5498 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.3989 -0.3878 -0.4095 -0.7755 0.4421 0.4589 0.4278 -0.8809 0.4891 -0.8764 0.4356 0.4481 0.4774 -0.8465 0.4652 -0.8664 0.4727 0.4350 -0.8800 0.4759 0.4335 -0.9032 0.4527 0.4666 -0.8983 0.4980 0.4965 -0.8653 0.4472 0.4502 3.6436 1.0158 1.0229 0.9917 1.8707 0.7832 0.8078 0.7978 1.6879 0.7901 1.6896 0.7931 0.8112 0.7908 1.6943 0.7942 1.7002 0.8037 0.7975 1.6776 0.7927 0.7950 1.6653 0.8116 0.8096 1.6764 0.7799 0.7785 1.6908 0.7984 0.8124 3.6436 1.0158 1.0229 0.9917 1.8707 0.7832 0.8078 0.7978 1.6879 0.7901 1.6896 0.7931 0.8112 0.7908 1.6943 0.7942 1.7002 0.8037 0.7975 1.6776 0.7927 0.7950 1.6653 0.8116 0.8096 1.6764 0.7799 0.7785 1.6908 0.7984 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9047 0.9527 0.9169 0.7702 0.7753 0.1459 0.1356 0.6911 0.1159 0.7990 0.2271 0.7226 0.5616 0.7898 0.6342 0.1041 0.7131 0.1471 0.6290 0.7846 0.2444 0.1732 0.6473 0.7920 0.1111 0.6984 0.6590 0.2541 0.5302 0.5203 0.7581 0.7084 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 30 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013684753 -1010.461671453601 -12.81163 11.79969 -1.01194 10.42840 -11.75286 -1.32446 -2.63948 3.59634 0.95686 1.92192 4.88514 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0462,-1.3913,.5629;1.3651,-2.4877,-.2534;2.0082,-1.2412,1.5588;.9752,-.237,-.2114;-.2968,-1.5939,1.173;-.3081,-2.4229,1.6601;-2.1188,1.3834,1.3419;1.7566,-1.2362,-3.2649;-2.6013,1.5693,.515;-1.6022,2.069,-.5488;-.9889,.6278,2.5694;-1.2531,.4337,3.4708;-2.8724,.6939,.1985;-.7402,-.2262,2.1471;.9106,-1.6247,-3.0348;1.0537,-2.0248,-2.1669;1.3638,2.688,-.371;1.4292,2.4541,.5925;1.9465,2.0535,-.7978;-2.4336,-1.1285,-.4756;-1.6641,-1.3855,.0775;-2.9864,-1.9064,-.5684;-1.1355,.1416,-2.6222;-1.6815,-.3979,-2.0235;-.3528,-.4188,-2.8212;-.9355,2.2479,-1.3014;.0035,2.4357,-.9081;-.9321,1.3896,-1.8994;1.5555,1.8371,2.1545;2.0536,1.0159,2.0856;.6628,1.5447,2.4002; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.7998861097 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 2.017e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0443,-1.3878,.5573;1.3596,-2.4846,-.2597;2.0107,-1.2382,1.551;.9718,-.2337,-.2171;-.2979,-1.5893,1.1717;-.3111,-2.4187,1.6577;-2.1186,1.3829,1.3432;1.7573,-1.2539,-3.2736;-2.6009,1.5669,.5161;-1.6033,2.0661,-.5511;-.9828,.6271,2.5747;-1.2524,.4297,3.4738;-2.8746,.691,.2029;-.7394,-.2262,2.1476;.912,-1.6338,-3.0284;1.0608,-2.0231,-2.1563;1.363,2.6936,-.3659;1.4342,2.4501,.5942;1.9589,2.0816,-.8041;-2.4427,-1.1304,-.4766;-1.6763,-1.3878,.0803;-2.9906,-1.909,-.5839;-1.1365,.1416,-2.6245;-1.6836,-.3974,-2.0264;-.3535,-.4193,-2.8183;-.9346,2.2443,-1.3016;.0025,2.4287,-.9058;-.9322,1.3866,-1.902;1.5581,1.8395,2.1595;2.0589,1.0194,2.0978;.6663,1.5465,2.4088; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.5242632457 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 2.027e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 4 211.8008096 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0.7936 0.8108 0.7908 1.6913 0.7943 1.6988 0.8038 0.7969 1.6777 0.7935 0.7946 1.6671 0.8119 0.8096 1.6770 0.7801 0.7777 1.6909 0.7985 0.8121 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9019 0.9514 0.9187 0.7695 0.7755 0.1465 0.1349 0.6921 0.1153 0.7995 0.2264 0.7225 0.5622 0.7903 0.6336 0.1041 0.7101 0.1462 0.6287 0.7856 0.2429 0.1731 0.6489 0.7915 0.1108 0.6991 0.6598 0.2546 0.5317 0.5190 0.7590 0.7082 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 30 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013665407 -1010.461733716730 -12.77718 11.77215 -1.00502 10.39581 -11.72000 -1.32420 -2.58956 3.51918 0.92962 1.90467 4.84128 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0431,-1.3867,.5571;1.3587,-2.484,-.2594;2.0093,-1.2372,1.5507;.9703,-.2328,-.2171;-.2987,-1.589,1.1715;-.3113,-2.4184,1.6577;-2.1191,1.3827,1.3435;1.7565,-1.258,-3.2754;-2.6014,1.5667,.5164;-1.6013,2.0648,-.5492;-.9836,.6273,2.575;-1.2517,.429,3.4743;-2.8754,.6911,.2028;-.7356,-.225,2.1484;.9108,-1.6357,-3.0279;1.0602,-2.0237,-2.1552;1.3623,2.6958,-.364;1.4323,2.4507,.5958;1.9617,2.087,-.8032;-2.4436,-1.1302,-.4772;-1.6747,-1.3876,.0759;-2.9908,-1.9098,-.5843;-1.1361,.141,-2.6247;-1.6836,-.3981,-2.0271;-.3533,-.4201,-2.8192;-.9348,2.2431,-1.3015;.0021,2.4329,-.9079;-.9302,1.3835,-1.8994;1.5589,1.8386,2.1604;2.0593,1.0185,2.0965;.667,1.5455,2.409; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.5618563503 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 2.020e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 4 211.8008096 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-11.7211 -11.2932 -11.2373 -10.9451 -10.8820 -10.5227 -10.4647 -10.4206 -10.3534 -10.2122 -10.0679 2.0503 3.0117 3.2900 3.7143 3.8654 4.7679 5.0298 5.7993 6.2416 6.7602 6.9210 7.6198 7.7530 7.9357 8.1909 8.4247 8.8217 8.9492 9.6548 9.9057 10.3968 10.8985 11.9828 13.4511 14.2491 15.4745 20.0505 20.9444 22.4597 22.7316 22.9487 23.1897 23.3059 23.5148 24.0991 24.2649 24.5673 24.7354 25.0433 25.4572 25.7378 25.9733 26.1924 26.6745 26.8311 26.9972 27.2728 27.7497 27.7869 28.2313 28.8016 28.9581 29.2245 29.7771 30.1597 30.3447 30.9039 30.9642 31.3440 31.3982 31.8527 31.9257 31.9522 32.5223 32.6043 33.0396 33.1403 33.4633 33.5701 34.0147 34.2302 34.8176 35.2459 35.6234 35.9219 36.2394 36.4725 36.8683 37.2658 37.4721 37.6363 37.9197 38.6897 39.5756 40.2489 40.5232 41.2165 41.8010 45.5944 46.1584 46.3788 46.7737 46.7807 47.0141 47.3663 47.5377 47.6019 47.6612 47.8030 47.8637 47.9059 48.0210 48.1194 48.1777 48.1860 48.2954 48.3192 48.5305 48.5585 48.7502 49.0363 49.0986 49.1828 49.3230 49.6464 50.3378 50.4793 50.6645 51.0925 51.5214 52.1097 52.5434 53.0002 53.5089 53.8759 54.0016 54.4085 54.7742 56.4498 57.3123 61.4657 66.4489 66.8831 66.9360 67.1426 67.5477 68.1858 68.6770 68.7246 69.0507 69.6516 71.2719 72.0715 73.0887 73.3025 73.4640 73.5393 73.9636 74.3075 74.7241 75.3254 78.2337 78.7785 83.7782 88.6438 89.1917 89.2902 270.5006 688.0612 688.6074 690.4928 691.7376 693.2467 694.6489 694.9798 695.4495 698.3057 891.0872 891.6944 900.1767 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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.718129 -0.398997 -0.389117 -0.408863 -0.775857 0.441846 0.458473 0.427194 -0.880704 0.489136 -0.876739 0.435092 0.448554 0.477602 -0.848764 0.465990 -0.866946 0.472871 0.434744 -0.879736 0.475322 0.433963 -0.901543 0.452233 0.466675 -0.898014 0.498332 0.496979 -0.864962 0.446759 0.450349 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2819 9.3990 9.3891 9.4089 8.7759 0.5582 0.5415 0.5728 8.8807 0.5109 8.8767 0.5649 0.5514 0.5224 8.8488 0.5340 8.8669 0.5271 0.5653 8.8797 0.5247 0.5660 8.9015 0.5478 0.5333 8.8980 0.5017 0.5030 8.8650 0.5532 0.5497 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7181 -0.3990 -0.3891 -0.4089 -0.7759 0.4418 0.4585 0.4272 -0.8807 0.4891 -0.8767 0.4351 0.4486 0.4776 -0.8488 0.4660 -0.8669 0.4729 0.4347 -0.8797 0.4753 0.4340 -0.9015 0.4522 0.4667 -0.8980 0.4983 0.4970 -0.8650 0.4468 0.4503 3.6412 1.0163 1.0213 0.9927 1.8701 0.7834 0.8081 0.7983 1.6880 0.7902 1.6886 0.7936 0.8107 0.7906 1.6911 0.7943 1.6984 0.8039 0.7969 1.6777 0.7932 0.7946 1.6674 0.8120 0.8096 1.6770 0.7801 0.7778 1.6910 0.7985 0.8122 3.6412 1.0163 1.0213 0.9927 1.8701 0.7834 0.8081 0.7983 1.6880 0.7902 1.6886 0.7936 0.8107 0.7906 1.6911 0.7943 1.6984 0.8039 0.7969 1.6777 0.7932 0.7946 1.6674 0.8120 0.8096 1.6770 0.7801 0.7778 1.6910 0.7985 0.8122 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9018 0.9514 0.9191 0.7696 0.7755 0.1465 0.1347 0.6921 0.1152 0.7995 0.2266 0.7225 0.5621 0.7902 0.6334 0.1042 0.7098 0.1462 0.6286 0.7857 0.2424 0.1732 0.6488 0.7915 0.1110 0.6991 0.6598 0.2549 0.5321 0.5186 0.7589 0.7082 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 30 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013666256 -1010.461743964798 -12.75616 11.76310 -0.99306 10.38895 -11.71310 -1.32415 -2.59357 3.51660 0.92304 1.89513 4.81705 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0422,-1.3855,.5582;1.3597,-2.483,-.2578;2.0069,-1.2359,1.5519;.969,-.2318,-.2154;-.2993,-1.5893,1.1713;-.3102,-2.4187,1.6578;-2.1185,1.3817,1.3439;1.7545,-1.2627,-3.2771;-2.6016,1.5666,.5173;-1.6013,2.0637,-.5487;-.9842,.6277,2.5747;-1.2501,.4295,3.4745;-2.8759,.6917,.2024;-.7377,-.225,2.1479;.9077,-1.6378,-3.0289;1.057,-2.0262,-2.1563;1.3616,2.7015,-.3613;1.4298,2.4552,.5986;1.9639,2.0939,-.7999;-2.4417,-1.13,-.4799;-1.6719,-1.3865,.0719;-2.9905,-1.9097,-.5819;-1.1336,.1399,-2.624;-1.6831,-.3989,-2.0278;-.3507,-.4213,-2.8185;-.9338,2.2422,-1.3002;.0026,2.4313,-.9054;-.9302,1.3838,-1.9003;1.5608,1.8363,2.1603;2.0582,1.015,2.09;.668,1.5444,2.4063; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.6838958918 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 2.015e-02 Time for diagonalization 0.014 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 0.033 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 4 211.8008096 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-11.7224 -11.2949 -11.2385 -10.9457 -10.8814 -10.5238 -10.4660 -10.4204 -10.3549 -10.2088 -10.0674 2.0498 3.0110 3.2877 3.7103 3.8613 4.7732 5.0278 5.8010 6.2353 6.7563 6.9210 7.6189 7.7575 7.9358 8.1944 8.4309 8.8252 8.9515 9.6602 9.9050 10.3958 10.9109 11.9919 13.4579 14.2570 15.4882 20.0522 20.9487 22.4548 22.7245 22.9462 23.1891 23.2985 23.5079 24.0980 24.2634 24.5711 24.7377 25.0408 25.4545 25.7390 25.9718 26.1931 26.6745 26.8275 26.9959 27.2726 27.7464 27.7850 28.2241 28.8009 28.9586 29.2278 29.7736 30.1527 30.3468 30.9033 30.9670 31.3600 31.3938 31.8537 31.9222 31.9595 32.5201 32.5965 33.0355 33.1443 33.4647 33.5719 34.0094 34.2238 34.8197 35.2395 35.6271 35.9214 36.2349 36.4685 36.8665 37.2629 37.4731 37.6368 37.9186 38.6826 39.5686 40.2495 40.5338 41.2462 41.8047 45.6043 46.1709 46.3818 46.7762 46.7811 47.0173 47.3691 47.5345 47.5989 47.6630 47.8006 47.8665 47.9050 48.0185 48.1193 48.1785 48.1896 48.2906 48.3206 48.5346 48.5610 48.7512 49.0447 49.1007 49.1920 49.3358 49.6453 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H O H H H O H O H H O H H O H H O H H O H H 4.2829 9.3993 9.3885 9.4085 8.7757 0.5581 0.5415 0.5727 8.8807 0.5110 8.8767 0.5648 0.5516 0.5225 8.8485 0.5341 8.8666 0.5273 0.5654 8.8798 0.5245 0.5661 8.9021 0.5476 0.5332 8.8982 0.5018 0.5028 8.8651 0.5530 0.5498 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7171 -0.3993 -0.3885 -0.4085 -0.7757 0.4419 0.4585 0.4273 -0.8807 0.4890 -0.8767 0.4352 0.4484 0.4775 -0.8485 0.4659 -0.8666 0.4727 0.4346 -0.8798 0.4755 0.4339 -0.9021 0.4524 0.4668 -0.8982 0.4982 0.4972 -0.8651 0.4470 0.4502 3.6425 1.0158 1.0221 0.9930 1.8704 0.7834 0.8081 0.7982 1.6880 0.7903 1.6888 0.7935 0.8108 0.7906 1.6915 0.7943 1.6987 0.8040 0.7969 1.6778 0.7930 0.7947 1.6668 0.8119 0.8095 1.6767 0.7802 0.7776 1.6910 0.7986 0.8123 3.6425 1.0158 1.0221 0.9930 1.8704 0.7834 0.8081 0.7982 1.6880 0.7903 1.6888 0.7935 0.8108 0.7906 1.6915 0.7943 1.6987 0.8040 0.7969 1.6778 0.7930 0.7947 1.6668 0.8119 0.8095 1.6767 0.7802 0.7776 1.6910 0.7986 0.8123 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9015 0.9518 0.9196 0.7701 0.7755 0.1465 0.1345 0.6918 0.1155 0.7994 0.2267 0.7227 0.5621 0.7902 0.6335 0.1041 0.7101 0.1466 0.6286 0.7859 0.2426 0.1734 0.6487 0.7916 0.1112 0.6988 0.6593 0.2550 0.5320 0.5184 0.7583 0.7084 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 30 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013670116 -1010.461747255910 -12.75009 11.75721 -0.99288 10.37802 -11.70594 -1.32793 -2.61027 3.52670 0.91643 1.89448 4.81538 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0422,-1.3855,.5582;1.3597,-2.483,-.2578;2.0069,-1.2359,1.5519;.969,-.2318,-.2154;-.2993,-1.5893,1.1713;-.3102,-2.4187,1.6578;-2.1185,1.3817,1.3439;1.7545,-1.2627,-3.2771;-2.6016,1.5666,.5173;-1.6013,2.0637,-.5487;-.9842,.6277,2.5747;-1.2501,.4295,3.4745;-2.8759,.6917,.2024;-.7377,-.225,2.1479;.9077,-1.6378,-3.0289;1.057,-2.0262,-2.1563;1.3616,2.7015,-.3613;1.4298,2.4552,.5986;1.9639,2.0939,-.7999;-2.4417,-1.13,-.4799;-1.6719,-1.3865,.0719;-2.9905,-1.9097,-.5819;-1.1336,.1399,-2.624;-1.6831,-.3989,-2.0278;-.3507,-.4213,-2.8185;-.9338,2.2422,-1.3002;.0026,2.4313,-.9054;-.9302,1.3838,-1.9003;1.5608,1.8363,2.1603;2.0582,1.015,2.09;.668,1.5444,2.4063; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.6838958918 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 2.015e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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 4 211.8008096 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