Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6273,.6861,-1.8693;2.1099,1.3632,-2.3506;.7854,1.0802,-1.5766;1.3017,.822,1.376;2.0298,-.9467,.9126;-.1721,-2.1047,.6061;-2.8716,2.8226,-1.0385;-2.9247,3.4167,-1.7913;.4295,1.3048,1.6897;-.0203,.6786,2.3725;-3.3274,3.2628,-.3174;-.1536,1.3552,.8585;2.3414,-.0355,.7973;2.3652,.1302,-.1612;.6374,-1.8068,-2.6444;1.1397,-.9759,-2.5971;.4432,-2.2187,1.3599;.611,-3.16,1.4474;-.5976,-.4571,3.1585;-.3772,-.5241,4.0911;-.2719,-1.2643,2.7092;-1.1451,-1.5366,-.7654;-1.9858,-1.9759,-.9161;-.5664,-1.7156,-1.5557;-.812,1.1989,-.5452;-1.5576,1.8115,-.7499;-1.1362,.2785,-.6344;.533,-2.0299,-3.5715; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 614.1825118835 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 2.819e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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64.4970 65.3587 66.3443 66.7917 68.2180 68.7341 68.7948 68.9161 69.3351 69.8327 70.4756 71.9685 72.4342 73.7194 74.8706 682.6650 684.1817 685.1399 687.9848 688.8567 689.7110 690.9237 691.9550 694.1566 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.867644 0.454379 0.460016 0.493356 0.456192 0.465551 -0.830550 0.454524 -0.875659 0.497657 0.455026 0.493826 -0.861809 0.462190 -0.864073 0.461326 -0.881433 0.450549 -0.862099 0.457006 0.467855 -0.887000 0.451679 0.477782 -0.931271 0.486993 0.468012 0.447621 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8676 0.5456 0.5400 0.5066 0.5438 0.5344 8.8305 0.5455 8.8757 0.5023 0.5450 0.5062 8.8618 0.5378 8.8641 0.5387 8.8814 0.5495 8.8621 0.5430 0.5321 8.8870 0.5483 0.5222 8.9313 0.5130 0.5320 0.5524 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7749 0.1532 0.5469 0.5751 0.2312 0.2048 0.6993 0.6945 0.1791 0.7820 0.7797 0.1289 0.7730 0.6676 0.7774 0.6111 0.1315 0.6335 0.6644 0 1 0 2 0 13 0 15 2 24 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010499412 -686.865555968265 -1.42969 0.12420 -1.30549 -0.33834 0.54136 0.20301 -1.77787 0.68210 -1.09577 1.71646 4.36289 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6272,.686,-1.8696;2.1097,1.3616,-2.3524;.785,1.0809,-1.5791;1.3008,.8201,1.3776;2.0318,-.9469,.9124;-.1737,-2.1035,.607;-2.8715,2.8235,-1.0388;-2.9232,3.4162,-1.7917;.4297,1.3034,1.6916;-.0202,.6777,2.3745;-3.3294,3.2634,-.3187;-.1537,1.3543,.8611;2.3401,-.0348,.7969;2.3632,.1318,-.1615;.6386,-1.8074,-2.6466;1.1385,-.9751,-2.6019;.4455,-2.2167,1.359;.6122,-3.1584,1.4474;-.5983,-.4573,3.1603;-.3802,-.5238,4.0935;-.2713,-1.2647,2.7127;-1.1444,-1.5351,-.7679;-1.9857,-1.9749,-.9173;-.5636,-1.7243,-1.5543;-.811,1.2005,-.5437;-1.556,1.8135,-.7487;-1.1361,.2805,-.6348;.5308,-2.0307,-3.5729; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 614.1327924345 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 2.813e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.6626 0.1378 0.7753 0.7749 0.1531 0.5471 0.5753 0.2310 0.2047 0.6990 0.6947 0.1786 0.7821 0.7798 0.1285 0.7730 0.6681 0.7775 0.6114 0.1311 0.6338 0.6647 0 1 0 2 0 13 0 15 2 24 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010495458 -686.865561907968 -1.43867 0.12577 -1.31290 -0.34911 0.54363 0.19451 -1.77460 0.68376 -1.09084 1.71798 4.36677 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.9845477092 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 2.810e-02 Time for diagonalization 0.006 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 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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64.4814 65.3246 66.3146 66.7602 68.2416 68.7470 68.8017 68.9082 69.3421 69.8288 70.4284 71.9280 72.4145 73.7351 74.9535 682.6643 684.1732 685.1330 687.9623 688.8445 689.7148 690.9026 691.9353 694.1743 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.867283 0.454282 0.459828 0.493546 0.456482 0.465328 -0.830683 0.454459 -0.875539 0.497725 0.455066 0.493883 -0.862262 0.462300 -0.863548 0.461151 -0.881397 0.450327 -0.861715 0.457065 0.467679 -0.886684 0.451442 0.477531 -0.930930 0.486788 0.467763 0.447397 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8673 0.5457 0.5402 0.5065 0.5435 0.5347 8.8307 0.5455 8.8755 0.5023 0.5449 0.5061 8.8623 0.5377 8.8635 0.5388 8.8814 0.5497 8.8617 0.5429 0.5323 8.8867 0.5486 0.5225 8.9309 0.5132 0.5322 0.5526 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1376 0.7753 0.7749 0.1530 0.5471 0.5756 0.2310 0.2043 0.6989 0.6951 0.1788 0.7822 0.7798 0.1281 0.7730 0.6685 0.7776 0.6117 0.1310 0.6340 0.6651 0 1 0 2 0 13 0 15 2 24 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010490713 -686.865565234464 -1.44093 0.12677 -1.31416 -0.34024 0.54273 0.20250 -1.78162 0.68646 -1.09516 1.72261 4.37853 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6268,.6853,-1.8728;2.1098,1.3614,-2.3547;.7864,1.0815,-1.579;1.3007,.8194,1.3783;2.0315,-.946,.911;-.1689,-2.1027,.6059;-2.8719,2.8248,-1.0396;-2.9211,3.4171,-1.7933;.4299,1.3023,1.6947;-.0201,.6763,2.3772;-3.3322,3.2646,-.3211;-.1538,1.3552,.8648;2.3393,-.0338,.7951;2.3612,.1334,-.1632;.6381,-1.8112,-2.65;1.1404,-.9805,-2.6043;.4466,-2.2167,1.3605;.6149,-3.1583,1.4463;-.6,-.4575,3.1644;-.3838,-.524,4.098;-.2734,-1.2652,2.7177;-1.1431,-1.5364,-.7677;-1.9842,-1.9757,-.9187;-.5646,-1.719,-1.5572;-.8108,1.2019,-.5417;-1.5564,1.8142,-.7465;-1.1353,.282,-.633;.5289,-2.0328,-3.5768; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.8584484885 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 2.812e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.1376 0.7753 0.7749 0.1529 0.5471 0.5757 0.2309 0.2044 0.6989 0.6954 0.1786 0.7821 0.7799 0.1277 0.7729 0.6688 0.7776 0.6118 0.1308 0.6341 0.6653 0 1 0 2 0 13 0 15 2 24 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010487329 -686.865568163226 -1.43579 0.12616 -1.30962 -0.34064 0.54268 0.20205 -1.77849 0.68728 -1.09121 1.71658 4.36321 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.6268,.6853,-1.8728;2.1098,1.3614,-2.3547;.7864,1.0815,-1.579;1.3007,.8194,1.3783;2.0315,-.946,.911;-.1689,-2.1027,.6059;-2.8719,2.8248,-1.0396;-2.9211,3.4171,-1.7933;.4299,1.3023,1.6947;-.0201,.6763,2.3772;-3.3322,3.2646,-.3211;-.1538,1.3552,.8648;2.3393,-.0338,.7951;2.3612,.1334,-.1632;.6381,-1.8112,-2.65;1.1404,-.9805,-2.6043;.4466,-2.2167,1.3605;.6149,-3.1583,1.4463;-.6,-.4575,3.1644;-.3838,-.524,4.098;-.2734,-1.2652,2.7177;-1.1431,-1.5364,-.7677;-1.9842,-1.9757,-.9187;-.5646,-1.719,-1.5572;-.8108,1.2019,-.5417;-1.5564,1.8142,-.7465;-1.1353,.282,-.633;.5289,-2.0328,-3.5768; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 613.8584484885 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 2.812e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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