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:.5145,-1.1687,-.0927;.1896,-.3818,-1.2116;-.3845,-2.232,.0037;1.8127,-1.6279,-.213;.4078,-.3587,1.1607;.7016,.6806,1.0971;-.4854,-.376,1.6328;2.9955,1.4361,-1.175;-2.1512,1.8762,-.0811;-1.9366,-.0909,2.2251;-2.5609,-.6283,1.7161;.9122,2.017,.9706;.0235,2.3982,.8513;-2.0964,.8273,1.9481;1.4247,2.1488,.1265;2.2227,2.0215,-1.3259;1.6313,1.4923,-1.8713;-1.8889,2.3567,.7429;-2.4123,3.16,.774;-2.4938,.828,-1.3562;-2.9123,.0325,-.9929;-1.6305,.5219,-1.6537;4.0875,.0613,-.8564;3.4832,-.5825,-.467;4.4404,-.3695,-1.6387;-3.0907,-1.6013,.0553;-2.2149,-2.0054,-.0472;-3.7297,-2.3089,-.0451; 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 952.9146985182 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 1.896e-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 0.024 sec Total time needed 0.038 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:.5145,-1.1687,-.0927;.1896,-.3818,-1.2116;-.3845,-2.232,.0037;1.8127,-1.6279,-.213;.4078,-.3587,1.1607;.7016,.6806,1.0971;-.4854,-.376,1.6328;2.9955,1.4361,-1.175;-2.1512,1.8762,-.0811;-1.9366,-.0909,2.2251;-2.5609,-.6283,1.7161;.9122,2.017,.9706;.0235,2.3982,.8513;-2.0964,.8273,1.9481;1.4247,2.1488,.1265;2.2227,2.0215,-1.3259;1.6313,1.4923,-1.8713;-1.8889,2.3567,.7429;-2.4123,3.16,.774;-2.4938,.828,-1.3562;-2.9123,.0325,-.9929;-1.6305,.5219,-1.6537;4.0875,.0613,-.8564;3.4832,-.5825,-.467;4.4404,-.3695,-1.6387;-3.0907,-1.6013,.0553;-2.2149,-2.0054,-.0472;-3.7297,-2.3089,-.0451; -934.26953063 952.91469852 -1887.18422915 -3193.61650808 1306.43227893 -1862.87084518 928.60131455 2.00610404 56.000070060567 56.000070060567 112.000140121134 -59.245077187140 -5.081001648010 -64.326078835151 0 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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 0.742516 -0.406296 -0.389347 -0.367815 -0.802009 0.516894 0.504812 0.460178 0.461180 -0.870061 0.445800 -0.897491 0.455862 0.448247 0.472415 -0.864507 0.427182 -0.884551 0.433398 -0.870232 0.449237 0.448101 -0.844116 0.459980 0.426783 -0.868727 0.471397 0.441170 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 4.2575 9.4063 9.3893 9.3678 8.8020 0.4831 0.4952 0.5398 0.5388 8.8701 0.5542 8.8975 0.5441 0.5518 0.5276 8.8645 0.5728 8.8846 0.5666 8.8702 0.5508 0.5519 8.8441 0.5400 0.5732 8.8687 0.5286 0.5588 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 0.7425 -0.4063 -0.3893 -0.3678 -0.8020 0.5169 0.5048 0.4602 0.4612 -0.8701 0.4458 -0.8975 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19 20 19 21 22 23 22 24 25 26 25 27 -0.011939621 -934.179221641244 -7.19299 5.49445 -1.69854 12.74205 -12.92745 -0.18539 1.68140 -2.54632 -0.86491 1.91507 4.86771 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:.5135,-1.1697,-.0936;.1871,-.3779,-1.2097;-.3883,-2.232,0;1.8111,-1.6319,-.2208;.4097,-.3614,1.1606;.7044,.6796,1.0973;-.4855,-.3766,1.6314;2.996,1.4381,-1.1715;-2.1539,1.8733,-.0838;-1.9342,-.0875,2.2238;-2.5582,-.6249,1.7148;.915,2.0171,.9693;.0256,2.3964,.8525;-2.0913,.8295,1.9433;1.4237,2.1513,.1241;2.2269,2.0257,-1.3268;1.6371,1.4976,-1.8714;-1.8887,2.3552,.7385;-2.4136,3.1569,.7731;-2.4974,.8261,-1.3541;-2.9165,.0319,-.9886;-1.6338,.5167,-1.6477;4.0843,.0614,-.8527;3.4836,-.5861,-.4641;4.4409,-.3659,-1.6337;-3.091,-1.6023,.0576;-2.2155,-2.0058,-.0484;-3.7321,-2.3084,-.0429; 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 952.9044516906 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 1.903e-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 0.022 sec Total time needed 0.036 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:.5135,-1.1697,-.0936;.1871,-.3779,-1.2097;-.3883,-2.232,0;1.8111,-1.6319,-.2208;.4097,-.3614,1.1606;.7044,.6796,1.0973;-.4855,-.3766,1.6314;2.996,1.4381,-1.1715;-2.1539,1.8733,-.0838;-1.9342,-.0875,2.2238;-2.5582,-.6249,1.7148;.915,2.0171,.9693;.0256,2.3964,.8525;-2.0913,.8295,1.9433;1.4237,2.1513,.1241;2.2269,2.0257,-1.3268;1.6371,1.4976,-1.8714;-1.8887,2.3552,.7385;-2.4136,3.1569,.7731;-2.4974,.8261,-1.3541;-2.9165,.0319,-.9886;-1.6338,.5167,-1.6477;4.0843,.0614,-.8527;3.4836,-.5861,-.4641;4.4409,-.3659,-1.6337;-3.091,-1.6023,.0576;-2.2155,-2.0058,-.0484;-3.7321,-2.3084,-.0429; -934.26959749 952.90445169 -1887.17404918 -3193.58637141 1306.41232222 -1862.87392076 928.60432327 2.00610085 56.000073788181 56.000073788181 112.000147576363 -59.245604677208 -5.081068426846 -64.326673104053 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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 953.0181309257 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 1.905e-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 0.024 sec Total time needed 0.038 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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17 13 17 14 15 15 16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011949315 -934.179284840253 -7.13559 5.44937 -1.68622 12.74475 -12.92984 -0.18509 1.74152 -2.58913 -0.84761 1.89632 4.82006 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:.5084,-1.1699,-.0979;.1804,-.3671,-1.2087;-.4036,-2.2263,-.0072;1.8018,-1.6441,-.2388;.4184,-.3685,1.1592;.7153,.6743,1.0937;-.4804,-.3756,1.6288;3.0018,1.4453,-1.1643;-2.1644,1.8616,-.0911;-1.9214,-.0779,2.2136;-2.5481,-.619,1.712;.9211,2.0128,.9685;.031,2.3886,.8472;-2.0772,.8368,1.9238;1.4314,2.1539,.1267;2.2417,2.0418,-1.3255;1.6538,1.5231,-1.8793;-1.8874,2.3469,.727;-2.4149,3.146,.773;-2.5102,.8176,-1.3475;-2.932,.0257,-.9788;-1.6466,.5007,-1.6348;4.0787,.0615,-.8348;3.4761,-.5915,-.4588;4.4459,-.355,-1.6159;-3.0968,-1.6031,.064;-2.2216,-2.0066,-.0465;-3.7423,-2.3059,-.0313; 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 953.1797941225 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 1.906e-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 0.014 sec Total time needed 0.028 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:.5084,-1.1699,-.0979;.1804,-.3671,-1.2087;-.4036,-2.2263,-.0072;1.8018,-1.6441,-.2388;.4184,-.3685,1.1592;.7153,.6743,1.0937;-.4804,-.3756,1.6288;3.0018,1.4453,-1.1643;-2.1644,1.8616,-.0911;-1.9214,-.0779,2.2136;-2.5481,-.619,1.712;.9211,2.0128,.9685;.031,2.3886,.8472;-2.0772,.8368,1.9238;1.4314,2.1539,.1267;2.2417,2.0418,-1.3255;1.6538,1.5231,-1.8793;-1.8874,2.3469,.727;-2.4149,3.146,.773;-2.5102,.8176,-1.3475;-2.932,.0257,-.9788;-1.6466,.5007,-1.6348;4.0787,.0615,-.8348;3.4761,-.5915,-.4588;4.4459,-.355,-1.6159;-3.0968,-1.6031,.064;-2.2216,-2.0066,-.0465;-3.7423,-2.3059,-.0313; -934.26981679 953.17979412 -1887.44961091 -3194.14046222 1306.69085130 -1862.86716991 928.59735312 2.00610864 56.000081676747 56.000081676747 112.000163353494 -59.245053376704 -5.081320451076 -64.326373827780 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14 15 15 16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011955285 -934.179292383166 -7.10965 5.41635 -1.69330 12.73682 -12.92107 -0.18425 1.77443 -2.61187 -0.83744 1.89803 4.82440 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 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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 953.3137241427 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 1.906e-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 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16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011959409 -934.179301828554 -7.07579 5.38946 -1.68633 12.73633 -12.91246 -0.17613 1.78663 -2.63197 -0.84534 1.89456 4.81558 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:.5037,-1.1697,-.1025;.1775,-.365,-1.211;-.4139,-2.2214,-.0107;1.7936,-1.6505,-.2462;.4228,-.3722,1.1565;.7198,.6694,1.0897;-.4769,-.3749,1.6262;3.0101,1.4524,-1.1587;-2.1634,1.8543,-.0967;-1.9097,-.0729,2.2085;-2.5403,-.6179,1.7157;.9225,2.0068,.9666;.033,2.3818,.8377;-2.0654,.8406,1.9103;1.4418,2.1523,.1302;2.2555,2.0571,-1.32;1.6694,1.5528,-1.8914;-1.8873,2.3367,.7244;-2.4167,3.1345,.7748;-2.5212,.8096,-1.3461;-2.9413,.018,-.974;-1.6593,.4945,-1.64;4.0726,.0631,-.8227;3.4637,-.5913,-.4589;4.4553,-.3525,-1.5978;-3.1058,-1.6007,.0715;-2.2305,-2.0039,-.0415;-3.7502,-2.305,-.0176; 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 953.4616516320 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 1.901e-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 0.026 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 4 195.8014096 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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 0.743253 -0.408014 -0.391779 -0.369233 -0.800309 0.517016 0.505532 0.460286 0.462677 -0.872162 0.445909 -0.896751 0.456008 0.449491 0.472471 -0.863503 0.426674 -0.885718 0.433831 -0.871219 0.449844 0.449084 -0.844997 0.460647 0.427163 -0.869808 0.472067 0.441539 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 4.2567 9.4080 9.3918 9.3692 8.8003 0.4830 0.4945 0.5397 0.5373 8.8722 0.5541 8.8968 0.5440 0.5505 0.5275 8.8635 0.5733 8.8857 0.5662 8.8712 0.5502 0.5509 8.8450 0.5394 0.5728 8.8698 0.5279 0.5585 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 0.7433 -0.4080 -0.3918 -0.3692 -0.8003 0.5170 0.5055 0.4603 0.4627 -0.8722 0.4459 -0.8968 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15 15 16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011959473 -934.179312747650 -7.04691 5.36854 -1.67837 12.74063 -12.91227 -0.17164 1.79754 -2.65269 -0.85515 1.89148 4.80775 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:.5035,-1.1708,-.104;.1772,-.3671,-1.2123;-.4138,-2.2225,-.0108;1.7935,-1.6513,-.2472;.4225,-.3723,1.155;.7196,.6688,1.088;-.4764,-.3754,1.6263;3.0128,1.453,-1.1585;-2.1628,1.8534,-.0968;-1.9093,-.0734,2.2103;-2.5412,-.6171,1.7182;.9234,2.0069,.9644;.0336,2.3823,.8399;-2.0644,.8404,1.913;1.4393,2.1529,.1259;2.2595,2.0596,-1.3188;1.6733,1.5584,-1.8919;-1.8874,2.3347,.7249;-2.4178,3.1318,.7757;-2.5223,.809,-1.348;-2.9412,.0173,-.9751;-1.6609,.4952,-1.6448;4.0717,.0632,-.8213;3.46,-.5896,-.4593;4.4564,-.3543,-1.5942;-3.1068,-1.5996,.0732;-2.2319,-2.0033,-.0404;-3.7509,-2.3044,-.0151; 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 953.3208809481 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 1.902e-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 0.012 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 4 195.8014096 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:.5035,-1.1708,-.104;.1772,-.3671,-1.2123;-.4138,-2.2225,-.0108;1.7935,-1.6513,-.2472;.4225,-.3723,1.155;.7196,.6688,1.088;-.4764,-.3754,1.6263;3.0128,1.453,-1.1585;-2.1628,1.8534,-.0968;-1.9093,-.0734,2.2103;-2.5412,-.6171,1.7182;.9234,2.0069,.9644;.0336,2.3823,.8399;-2.0644,.8404,1.913;1.4393,2.1529,.1259;2.2595,2.0596,-1.3188;1.6733,1.5584,-1.8919;-1.8874,2.3347,.7249;-2.4178,3.1318,.7757;-2.5223,.809,-1.348;-2.9412,.0173,-.9751;-1.6609,.4952,-1.6448;4.0717,.0632,-.8213;3.46,-.5896,-.4593;4.4564,-.3543,-1.5942;-3.1068,-1.5996,.0732;-2.2319,-2.0033,-.0404;-3.7509,-2.3044,-.0151; -934.26990386 953.32088095 -1887.59078481 -3194.45354454 1306.86275973 -1862.87010291 928.60019905 2.00610565 56.000097316604 56.000097316604 112.000194633208 -59.245503088409 -5.081625782776 -64.327128871185 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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 0.743207 -0.407512 -0.391741 -0.369232 -0.800608 0.516947 0.505478 0.460410 0.462619 -0.872155 0.445889 -0.896855 0.455875 0.449481 0.472422 -0.863327 0.426551 -0.885595 0.433785 -0.871125 0.449878 0.448977 -0.845128 0.460745 0.427186 -0.869642 0.471988 0.441482 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 4.2568 9.4075 9.3917 9.3692 8.8006 0.4831 0.4945 0.5396 0.5374 8.8722 0.5541 8.8969 0.5441 0.5505 0.5276 8.8633 0.5734 8.8856 0.5662 8.8711 0.5501 0.5510 8.8451 0.5393 0.5728 8.8696 0.5280 0.5585 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 0.7432 -0.4075 -0.3917 -0.3692 -0.8006 0.5169 0.5055 0.4604 0.4626 -0.8722 0.4459 -0.8969 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15 16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011954074 -934.179323236226 -7.04923 5.36693 -1.68231 12.75337 -12.92213 -0.16876 1.80587 -2.66283 -0.85697 1.89553 4.81805 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:.5034,-1.1724,-.1065;.1773,-.3681,-1.2141;-.4137,-2.2246,-.0131;1.7938,-1.6532,-.25;.4222,-.3736,1.153;.7196,.6674,1.0866;-.4763,-.377,1.6251;3.015,1.4552,-1.1553;-2.164,1.8514,-.0967;-1.9082,-.0732,2.2141;-2.5403,-.6165,1.722;.9246,2.0071,.9616;.035,2.3824,.8376;-2.0616,.8401,1.9148;1.441,2.1541,.1237;2.264,2.064,-1.3184;1.6799,1.5655,-1.8949;-1.8885,2.3331,.7243;-2.4205,3.129,.7757;-2.5248,.8086,-1.3502;-2.9427,.0172,-.9756;-1.6638,.4948,-1.6476;4.0686,.0632,-.8185;3.4562,-.5898,-.4579;4.4571,-.3549,-1.5888;-3.1081,-1.5985,.0762;-2.2335,-2.0023,-.0391;-3.7525,-2.3031,-.012; 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 953.0231066016 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 1.908e-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 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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:.5025,-1.1741,-.1098;.1764,-.3691,-1.2165;-.415,-2.2259,-.0152;1.7928,-1.6559,-.254;.4231,-.3749,1.1502;.7208,.6653,1.0827;-.4741,-.3779,1.6246;3.0187,1.4571,-1.1546;-2.1656,1.8495,-.0978;-1.9052,-.0727,2.216;-2.5392,-.6161,1.7262;.9261,2.0066,.9594;.0367,2.3822,.8354;-2.0594,.8401,1.9161;1.4434,2.1552,.1223;2.2706,2.0695,-1.3171;1.688,1.5774,-1.9011;-1.89,2.3303,.7235;-2.4232,3.1252,.7767;-2.5283,.8074,-1.3515;-2.9458,.0161,-.9761;-1.668,.493,-1.6504;4.0653,.0627,-.8119;3.4507,-.591,-.456;4.4587,-.3538,-1.5805;-3.1096,-1.5972,.0793;-2.2358,-2.0025,-.0365;-3.7553,-2.301,-.0072; 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 952.7907108434 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 1.909e-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 0.013 sec Total time needed 0.027 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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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 0.744558 -0.406844 -0.391904 -0.369998 -0.801074 0.516871 0.505286 0.460656 0.462472 -0.871979 0.445675 -0.896851 0.455547 0.449485 0.472463 -0.863036 0.426283 -0.885554 0.433679 -0.870750 0.449756 0.448808 -0.845774 0.461178 0.427223 -0.869441 0.471837 0.441425 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 4.2554 9.4068 9.3919 9.3700 8.8011 0.4831 0.4947 0.5393 0.5375 8.8720 0.5543 8.8969 0.5445 0.5505 0.5275 8.8630 0.5737 8.8856 0.5663 8.8707 0.5502 0.5512 8.8458 0.5388 0.5728 8.8694 0.5282 0.5586 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 0.7446 -0.4068 -0.3919 -0.3700 -0.8011 0.5169 0.5053 0.4607 0.4625 -0.8720 0.4457 -0.8969 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15 16 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011937769 -934.179335838632 -7.04010 5.35999 -1.68011 12.78278 -12.95074 -0.16795 1.84781 -2.70821 -0.86040 1.89506 4.81686 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:.5025,-1.1741,-.1098;.1764,-.3691,-1.2165;-.415,-2.2259,-.0152;1.7928,-1.6559,-.254;.4231,-.3749,1.1502;.7208,.6653,1.0827;-.4741,-.3779,1.6246;3.0187,1.4571,-1.1546;-2.1656,1.8495,-.0978;-1.9052,-.0727,2.216;-2.5392,-.6161,1.7262;.9261,2.0066,.9594;.0367,2.3822,.8354;-2.0594,.8401,1.9161;1.4434,2.1552,.1223;2.2706,2.0695,-1.3171;1.688,1.5774,-1.9011;-1.89,2.3303,.7235;-2.4232,3.1252,.7767;-2.5283,.8074,-1.3515;-2.9458,.0161,-.9761;-1.668,.493,-1.6504;4.0653,.0627,-.8119;3.4507,-.591,-.456;4.4587,-.3538,-1.5805;-3.1096,-1.5972,.0793;-2.2358,-2.0025,-.0365;-3.7553,-2.301,-.0072; 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 952.7907108434 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 1.909e-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 0.012 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 4 195.8014096 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