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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7636,-1.409,-.1702;.5747,-.3915,-1.127;-.3818,-2.2166,-.1354;1.8907,-2.1243,-.4633;.9177,-.7935,1.1985;.0495,-.4751,1.6402;1.5568,.032,1.2264;-.6483,2.4453,.0006;-2.0454,1.703,-1.5279;2.2491,1.3208,1.1641;1.5184,1.9546,1.0549;-1.1843,.253,2.1731;-1.9471,-.1043,1.6947;2.7427,1.2948,.3178;-1.0382,1.163,1.8449;-.3197,2.5625,.9377;-.4973,3.4719,1.1844;-1.1506,2.1053,-1.487;-.56,1.4107,-1.7922;-2.8653,-1.2072,.3426;-3.4248,-1.9231,.6513;-2.0308,-1.6228,.0597;3.3778,.7361,-1.2693;2.5701,.3881,-1.6607;3.9045,-.0472,-1.0894;-3.5186,.7834,-1.498;-3.3921,.0279,-.8983;-4.3067,1.2374,-1.1967; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.3332234773 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 2.004e-02 Time for diagonalization 0.013 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 0.025 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7636,-1.409,-.1702;.5747,-.3915,-1.127;-.3818,-2.2166,-.1354;1.8907,-2.1243,-.4633;.9177,-.7935,1.1985;.0495,-.4751,1.6402;1.5568,.032,1.2264;-.6483,2.4453,.0006;-2.0454,1.703,-1.5279;2.2491,1.3208,1.1641;1.5184,1.9546,1.0549;-1.1843,.253,2.1731;-1.9471,-.1043,1.6947;2.7427,1.2948,.3178;-1.0382,1.163,1.8449;-.3197,2.5625,.9377;-.4973,3.4719,1.1844;-1.1506,2.1053,-1.487;-.56,1.4107,-1.7922;-2.8653,-1.2072,.3426;-3.4248,-1.9231,.6513;-2.0308,-1.6228,.0597;3.3778,.7361,-1.2693;2.5701,.3881,-1.6607;3.9045,-.0472,-1.0894;-3.5186,.7834,-1.498;-3.3921,.0279,-.8983;-4.3067,1.2374,-1.1967; -934.26702325 948.33322348 -1882.60024672 -3184.52579975 1301.92555302 -1862.88618253 928.61915928 2.00608200 56.000108380662 56.000108380662 112.000216761323 -59.248843536717 -5.081388287671 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.735516 -0.411593 -0.393330 -0.352142 -0.797292 0.505206 0.510086 0.469964 0.460975 -0.886577 0.451928 -0.882872 0.444697 0.459658 0.455819 -0.889709 0.431987 -0.884798 0.439530 -0.873414 0.442823 0.482826 -0.830173 0.451832 0.439924 -0.859633 0.455478 0.423284 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2645 9.4116 9.3933 9.3521 8.7973 0.4948 0.4899 0.5300 0.5390 8.8866 0.5481 8.8829 0.5553 0.5403 0.5442 8.8897 0.5680 8.8848 0.5605 8.8734 0.5572 0.5172 8.8302 0.5482 0.5601 8.8596 0.5445 0.5767 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7355 -0.4116 -0.3933 -0.3521 -0.7973 0.5052 0.5101 0.4700 0.4610 -0.8866 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12 11 14 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011678435 -934.178111167298 -9.64498 7.68811 -1.95687 15.91989 -15.14135 0.77854 3.61116 -3.34071 0.27044 2.12335 5.39712 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7638,-1.4092,-.1699;.5751,-.3917,-1.1268;-.3815,-2.2168,-.1351;1.8909,-2.1245,-.4628;.9177,-.7936,1.1988;.0495,-.4749,1.6404;1.5569,.0319,1.2269;-.652,2.445,.0016;-2.0461,1.7035,-1.5268;2.2498,1.3203,1.164;1.519,1.9541,1.0561;-1.1842,.2532,2.173;-1.9467,-.1035,1.6938;2.7423,1.2948,.317;-1.0372,1.1631,1.8451;-.3185,2.5627,.9369;-.4969,3.4717,1.1848;-1.1512,2.1059,-1.4874;-.5608,1.4113,-1.7927;-2.8651,-1.2067,.3421;-3.4241,-1.9229,.6511;-2.0304,-1.622,.0594;3.3786,.7356,-1.2695;2.5702,.3887,-1.6606;3.9041,-.0485,-1.0895;-3.5191,.7831,-1.4986;-3.3919,.028,-.8986;-4.3074,1.2365,-1.1974; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2946263207 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 2.004e-02 Time for diagonalization 0.026 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 0.039 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7638,-1.4092,-.1699;.5751,-.3917,-1.1268;-.3815,-2.2168,-.1351;1.8909,-2.1245,-.4628;.9177,-.7936,1.1988;.0495,-.4749,1.6404;1.5569,.0319,1.2269;-.652,2.445,.0016;-2.0461,1.7035,-1.5268;2.2498,1.3203,1.164;1.519,1.9541,1.0561;-1.1842,.2532,2.173;-1.9467,-.1035,1.6938;2.7423,1.2948,.317;-1.0372,1.1631,1.8451;-.3185,2.5627,.9369;-.4969,3.4717,1.1848;-1.1512,2.1059,-1.4874;-.5608,1.4113,-1.7927;-2.8651,-1.2067,.3421;-3.4241,-1.9229,.6511;-2.0304,-1.622,.0594;3.3786,.7356,-1.2695;2.5702,.3887,-1.6606;3.9041,-.0485,-1.0895;-3.5191,.7831,-1.4986;-3.3919,.028,-.8986;-4.3074,1.2365,-1.1974; -934.26700739 948.29462632 -1882.56163371 -3184.44449454 1301.88286083 -1862.88668454 928.61967715 2.00608142 56.000107480176 56.000107480176 112.000214960352 -59.248904651077 -5.081384698635 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9 13 10 15 11 12 11 14 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011678004 -934.178106920626 -9.65091 7.68931 -1.96160 15.92144 -15.14256 0.77889 3.61157 -3.33716 0.27441 2.12834 5.40981 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7639,-1.4093,-.1697;.5753,-.3918,-1.1267;-.3814,-2.2169,-.1349;1.891,-2.1246,-.4625;.9177,-.7936,1.199;.0495,-.4749,1.6406;1.557,.0318,1.2269;-.6492,2.4456,.0008;-2.0469,1.7037,-1.5263;2.2498,1.3203,1.1642;1.5189,1.954,1.0556;-1.1842,.2531,2.1731;-1.9466,-.1036,1.6937;2.7427,1.2945,.3175;-1.0372,1.1631,1.8454;-.3193,2.5625,.9374;-.497,3.4718,1.1848;-1.1522,2.1064,-1.487;-.5616,1.4122,-1.7932;-2.8647,-1.2064,.3418;-3.4237,-1.9226,.651;-2.0302,-1.6218,.059;3.3787,.7354,-1.2694;2.5702,.3889,-1.6607;3.9038,-.049,-1.0894;-3.5195,.7829,-1.4987;-3.3922,.0277,-.8988;-4.3081,1.2357,-1.1978; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2791627493 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 2.004e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.082 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.735498 -0.411673 -0.393339 -0.352138 -0.797277 0.505195 0.510083 0.469920 0.460909 -0.886553 0.451966 -0.882842 0.444703 0.459660 0.455760 -0.889718 0.431996 -0.884651 0.439519 -0.873429 0.442863 0.482852 -0.830150 0.451763 0.439956 -0.859646 0.455480 0.423294 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2645 9.4117 9.3933 9.3521 8.7973 0.4948 0.4899 0.5301 0.5391 8.8866 0.5480 8.8828 0.5553 0.5403 0.5442 8.8897 0.5680 8.8847 0.5605 8.8734 0.5571 0.5171 8.8301 0.5482 0.5600 8.8596 0.5445 0.5767 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7355 -0.4117 -0.3933 -0.3521 -0.7973 0.5052 0.5101 0.4699 0.4609 -0.8866 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12 11 14 13 22 14 15 15 16 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011677420 -934.178108109798 -9.64933 7.69088 -1.95844 15.92276 -15.14312 0.77964 3.60778 -3.33595 0.27183 2.12538 5.40228 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7639,-1.4093,-.1697;.5753,-.3918,-1.1267;-.3814,-2.2169,-.1349;1.891,-2.1246,-.4625;.9177,-.7936,1.199;.0495,-.4749,1.6406;1.557,.0318,1.2269;-.6492,2.4456,.0008;-2.0469,1.7037,-1.5263;2.2498,1.3203,1.1642;1.5189,1.954,1.0556;-1.1842,.2531,2.1731;-1.9466,-.1036,1.6937;2.7427,1.2945,.3175;-1.0372,1.1631,1.8454;-.3193,2.5625,.9374;-.497,3.4718,1.1848;-1.1522,2.1064,-1.487;-.5616,1.4122,-1.7932;-2.8647,-1.2064,.3418;-3.4237,-1.9226,.651;-2.0302,-1.6218,.059;3.3787,.7354,-1.2694;2.5702,.3889,-1.6607;3.9038,-.049,-1.0894;-3.5195,.7829,-1.4987;-3.3922,.0277,-.8988;-4.3081,1.2357,-1.1978; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2791627493 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 2.004e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.082 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7639,-1.4093,-.1697;.5753,-.3918,-1.1267;-.3814,-2.2169,-.1349;1.891,-2.1246,-.4625;.9177,-.7936,1.199;.0495,-.4749,1.6406;1.557,.0318,1.2269;-.6492,2.4456,.0008;-2.0469,1.7037,-1.5263;2.2498,1.3203,1.1642;1.5189,1.954,1.0556;-1.1842,.2531,2.1731;-1.9466,-.1036,1.6937;2.7427,1.2945,.3175;-1.0372,1.1631,1.8454;-.3193,2.5625,.9374;-.497,3.4718,1.1848;-1.1522,2.1064,-1.487;-.5616,1.4122,-1.7932;-2.8647,-1.2064,.3418;-3.4237,-1.9226,.651;-2.0302,-1.6218,.059;3.3787,.7354,-1.2694;2.5702,.3889,-1.6607;3.9038,-.049,-1.0894;-3.5195,.7829,-1.4987;-3.3922,.0277,-.8988;-4.3081,1.2357,-1.1978; -934.26699913 948.27916275 -1882.54616188 -3184.41451654 1301.86835466 -1862.88686350 928.61986437 2.00608121 56.000107744879 56.000107744879 112.000215489758 -59.248945079045 -5.081387188016 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