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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4005,-.4429,-.1404;-2.732,.4864,-.2821;-3.172,-1.0149,-.0946;1.809,.9798,.8394;2.1515,-2.5497,-1.5095;.7722,-3.2684,2.198;-2.9655,2.0469,-.6636;-2.1148,2.4338,-.9108;.9302,1.4324,1.0758;.2143,.666,1.497;-3.3995,2.6677,-.0739;.5662,1.8186,.2416;1.7088,-1.9748,-.8801;.9674,-1.5483,-1.3537;3.0143,.175,.3265;2.7208,-.6466,-.1091;.9016,-2.4101,1.7908;1.1895,-2.547,.8757;-.5717,-.2513,1.9219;-1.3223,-.3835,1.3081;-.0794,-1.1129,1.9825;-.443,-.5803,-1.985;-.7649,-.8108,-2.8612;-1.2118,-.6672,-1.3728;-.1147,2.1184,-1.3053;.372,2.7202,-1.8756;-.1304,1.2467,-1.7454;3.6821,-.063,.9746; 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 624.1314004233 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 2.285e-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 0.257 sec Total time needed 0.426 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 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4005,-.4429,-.1404;-2.732,.4864,-.2821;-3.172,-1.0149,-.0946;1.809,.9798,.8394;2.1515,-2.5497,-1.5095;.7722,-3.2684,2.198;-2.9655,2.0469,-.6636;-2.1148,2.4338,-.9108;.9302,1.4324,1.0758;.2143,.666,1.497;-3.3995,2.6677,-.0739;.5662,1.8186,.2416;1.7088,-1.9748,-.8801;.9674,-1.5483,-1.3537;3.0143,.175,.3265;2.7208,-.6466,-.1091;.9016,-2.4101,1.7908;1.1895,-2.547,.8757;-.5717,-.2513,1.9219;-1.3223,-.3835,1.3081;-.0794,-1.1129,1.9825;-.443,-.5803,-1.985;-.7649,-.8108,-2.8612;-1.2118,-.6672,-1.3728;-.1147,2.1184,-1.3053;.372,2.7202,-1.8756;-.1304,1.2467,-1.7454;3.6821,-.063,.9746; -686.93560303 624.13140042 -1311.06700345 -2177.26941854 866.20241509 -1369.64965393 682.71405090 2.00618349 45.000018875813 45.000018875813 90.000037751626 -45.139497117162 -4.026171907536 -49.165669024698 0 1 2 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63.3632 63.8459 64.2970 64.8093 65.5606 65.8357 67.1659 68.0016 68.1672 68.5711 69.3711 69.4144 69.9647 70.5066 71.8130 72.3491 73.8417 77.5624 682.6377 684.9428 685.2122 687.4896 688.9595 689.9509 691.2395 692.0507 694.6879 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 -0.890146 0.482028 0.456830 0.493323 0.452644 0.450212 -0.849645 0.456810 -0.888376 0.506133 0.453713 0.482562 -0.874063 0.467244 -0.863246 0.464099 -0.866760 0.456793 -0.898747 0.468709 0.484801 -0.878882 0.452957 0.472412 -0.868766 0.459980 0.462243 0.455136 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 8.8901 0.5180 0.5432 0.5067 0.5474 0.5498 8.8496 0.5432 8.8884 0.4939 0.5463 0.5174 8.8741 0.5328 8.8632 0.5359 8.8668 0.5432 8.8987 0.5313 0.5152 8.8789 0.5470 0.5276 8.8688 0.5400 0.5378 0.5449 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 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0.7789 0.7228 0.7766 0.4218 0.6363 0.3292 0.1533 0.6732 0.1184 0.1242 0.6798 0.7751 0.7035 0.1685 0.6696 0.6198 0.7770 0.6419 0.1215 0.7707 0.6782 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746813 -686.867372749063 -0.50265 0.18233 -0.32032 -1.51550 0.47683 -1.03867 -2.12480 0.51893 -1.60587 1.93914 4.92890 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4006,-.4433,-.1401;-2.731,.4867,-.2805;-3.1727,-1.0145,-.0949;1.8089,.9806,.8397;2.1513,-2.5498,-1.5099;.7729,-3.2686,2.1976;-2.9655,2.0466,-.6635;-2.1147,2.4325,-.9118;.9298,1.4324,1.0762;.2144,.6654,1.4978;-3.3986,2.6684,-.0742;.5655,1.8184,.2419;1.7096,-1.9747,-.8801;.9667,-1.5493,-1.3523;3.0138,.1752,.3269;2.7216,-.6463,-.1096;.9009,-2.4102,1.7901;1.1901,-2.547,.8755;-.5719,-.2514,1.9219;-1.3229,-.3823,1.3084;-.0805,-1.1136,1.9815;-.4429,-.5804,-1.9849;-.7642,-.8115,-2.8611;-1.2122,-.6664,-1.3732;-.1142,2.1189,-1.3053;.3729,2.7198,-1.8762;-.1316,1.2472,-1.7451;3.6826,-.0623,.9739; 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 624.1284496544 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 2.284e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.175 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 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4006,-.4433,-.1401;-2.731,.4867,-.2805;-3.1727,-1.0145,-.0949;1.8089,.9806,.8397;2.1513,-2.5498,-1.5099;.7729,-3.2686,2.1976;-2.9655,2.0466,-.6635;-2.1147,2.4325,-.9118;.9298,1.4324,1.0762;.2144,.6654,1.4978;-3.3986,2.6684,-.0742;.5655,1.8184,.2419;1.7096,-1.9747,-.8801;.9667,-1.5493,-1.3523;3.0138,.1752,.3269;2.7216,-.6463,-.1096;.9009,-2.4102,1.7901;1.1901,-2.547,.8755;-.5719,-.2514,1.9219;-1.3229,-.3823,1.3084;-.0805,-1.1136,1.9815;-.4429,-.5804,-1.9849;-.7642,-.8115,-2.8611;-1.2122,-.6664,-1.3732;-.1142,2.1189,-1.3053;.3729,2.7198,-1.8762;-.1316,1.2472,-1.7451;3.6826,-.0623,.9739; -686.93560897 624.12844965 -1311.06405862 -2177.26315754 866.19909891 -1369.65061409 682.71500512 2.00618209 45.000018831063 45.000018831063 90.000037662126 -45.139586149233 -4.026176545133 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51.1889 62.3803 63.3628 63.8494 64.3013 64.8116 65.5582 65.8367 67.1711 68.0052 68.1728 68.5716 69.3698 69.4168 69.9610 70.5075 71.8172 72.3432 73.8433 77.5666 682.6355 684.9432 685.2141 687.4922 688.9589 689.9510 691.2397 692.0510 694.6890 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 -0.890167 0.481956 0.456911 0.493412 0.452634 0.450223 -0.849659 0.456755 -0.888427 0.506157 0.453772 0.482560 -0.874029 0.467225 -0.863405 0.464194 -0.866781 0.456789 -0.898756 0.468715 0.484862 -0.878837 0.452943 0.472378 -0.868799 0.460057 0.462195 0.455123 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 8.8902 0.5180 0.5431 0.5066 0.5474 0.5498 8.8497 0.5432 8.8884 0.4938 0.5462 0.5174 8.8740 0.5328 8.8634 0.5358 8.8668 0.5432 8.8988 0.5313 0.5151 8.8788 0.5471 0.5276 8.8688 0.5399 0.5378 0.5449 8.0000 1.0000 1.0000 1.0000 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0.1526 0.1784 0.5694 0.2113 0.7775 0.7789 0.7227 0.7766 0.4216 0.6364 0.3293 0.1532 0.6732 0.1184 0.1242 0.6798 0.7751 0.7034 0.1685 0.6696 0.6197 0.7770 0.6420 0.1215 0.7707 0.6782 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746644 -686.867382730342 -0.50132 0.18190 -0.31942 -1.51489 0.47626 -1.03863 -2.12677 0.51938 -1.60739 1.94023 4.93167 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4008,-.443,-.1396;-2.7315,.4865,-.2816;-3.1726,-1.0146,-.0944;1.8086,.9805,.8401;2.1514,-2.5498,-1.5099;.7726,-3.2688,2.1972;-2.9651,2.0468,-.6636;-2.1142,2.4326,-.9115;.9295,1.4324,1.0762;.2136,.6655,1.4974;-3.3982,2.6686,-.0743;.5658,1.8187,.2418;1.7094,-1.9751,-.88;.9676,-1.5482,-1.3528;3.0137,.1754,.3267;2.7214,-.6464,-.1094;.9007,-2.4103,1.7899;1.1898,-2.547,.8752;-.5719,-.2515,1.922;-1.3228,-.383,1.3084;-.0801,-1.1133,1.9819;-.4432,-.5805,-1.9846;-.7648,-.8118,-2.8608;-1.2121,-.6672,-1.3726;-.1146,2.1188,-1.3055;.3726,2.72,-1.876;-.1303,1.2468,-1.745;3.6829,-.0617,.9734; 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 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(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 2.284e-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 0.014 sec Total time needed 0.020 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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63.3631 63.8513 64.3009 64.8091 65.5603 65.8364 67.1709 68.0050 68.1669 68.5698 69.3704 69.4174 69.9616 70.5049 71.8175 72.3511 73.8383 77.5675 682.6374 684.9432 685.2135 687.4941 688.9575 689.9505 691.2400 692.0512 694.6890 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 -0.890163 0.481988 0.456872 0.493378 0.452647 0.450228 -0.849689 0.456787 -0.888428 0.506159 0.453747 0.482533 -0.874030 0.467213 -0.863358 0.464136 -0.866831 0.456826 -0.898725 0.468768 0.484858 -0.878862 0.452966 0.472373 -0.868743 0.460020 0.462210 0.455120 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 8.8902 0.5180 0.5431 0.5066 0.5474 0.5498 8.8497 0.5432 8.8884 0.4938 0.5463 0.5175 8.8740 0.5328 8.8634 0.5359 8.8668 0.5432 8.8987 0.5312 0.5151 8.8789 0.5470 0.5276 8.8687 0.5400 0.5378 0.5449 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8902 0.4820 0.4569 0.4934 0.4526 0.4502 -0.8497 0.4568 -0.8884 0.5062 0.4537 0.4825 -0.8740 0.4672 -0.8634 0.4641 -0.8668 0.4568 -0.8987 0.4688 0.4849 -0.8789 0.4530 0.4724 -0.8687 0.4600 0.4622 0.4551 1.6990 0.7901 0.7757 0.7843 0.7789 0.7818 1.6992 0.7980 1.6911 0.7526 0.7781 0.7929 1.6953 0.8000 1.6957 0.8023 1.6752 0.8035 1.6774 0.8016 0.7915 1.6994 0.7784 0.7976 1.7076 0.7730 0.8030 0.7770 1.6990 0.7901 0.7757 0.7843 0.7789 0.7818 1.6992 0.7980 1.6911 0.7526 0.7781 0.7929 1.6953 0.8000 1.6957 0.8023 1.6752 0.8035 1.6774 0.8016 0.7915 1.6994 0.7784 0.7976 1.7076 0.7730 0.8030 0.7770 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 0.6084 0.7729 0.1271 0.1526 0.1784 0.5695 0.2113 0.7774 0.7789 0.7227 0.7766 0.4214 0.6364 0.3294 0.1532 0.6733 0.1183 0.1242 0.6799 0.7751 0.7034 0.1686 0.6695 0.6197 0.7770 0.6420 0.1215 0.7707 0.6783 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746903 -686.867368214254 -0.49809 0.18161 -0.31648 -1.51472 0.47615 -1.03856 -2.12733 0.51951 -1.60782 1.94007 4.93126 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.401,-.4428,-.1396;-2.7317,.4869,-.281;-3.1728,-1.0142,-.094;1.8083,.9805,.8401;2.1516,-2.55,-1.5097;.7723,-3.269,2.1967;-2.9644,2.0469,-.6636;-2.1137,2.4331,-.9117;.9293,1.4324,1.0764;.2132,.6652,1.4975;-3.3979,2.6687,-.0746;.5657,1.8188,.2421;1.71,-1.9746,-.8801;.9671,-1.5493,-1.3525;3.0142,.1762,.3264;2.7215,-.6455,-.1095;.9005,-2.4105,1.7896;1.1898,-2.547,.8749;-.572,-.2517,1.9219;-1.3228,-.3836,1.3083;-.0799,-1.1135,1.982;-.4432,-.5809,-1.9843;-.7646,-.8118,-2.8606;-1.2122,-.6676,-1.3724;-.1144,2.1184,-1.3055;.3726,2.7198,-1.8759;-.1308,1.2468,-1.7457;3.6829,-.0612,.9736; 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 624.1446521414 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 2.284e-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 0.012 sec Total time needed 0.020 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 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.401,-.4428,-.1396;-2.7317,.4869,-.281;-3.1728,-1.0142,-.094;1.8083,.9805,.8401;2.1516,-2.55,-1.5097;.7723,-3.269,2.1967;-2.9644,2.0469,-.6636;-2.1137,2.4331,-.9117;.9293,1.4324,1.0764;.2132,.6652,1.4975;-3.3979,2.6687,-.0746;.5657,1.8188,.2421;1.71,-1.9746,-.8801;.9671,-1.5493,-1.3525;3.0142,.1762,.3264;2.7215,-.6455,-.1095;.9005,-2.4105,1.7896;1.1898,-2.547,.8749;-.572,-.2517,1.9219;-1.3228,-.3836,1.3083;-.0799,-1.1135,1.982;-.4432,-.5809,-1.9843;-.7646,-.8118,-2.8606;-1.2122,-.6676,-1.3724;-.1144,2.1184,-1.3055;.3726,2.7198,-1.8759;-.1308,1.2468,-1.7457;3.6829,-.0612,.9736; -686.93559952 624.14465214 -1311.08025166 -2177.29647061 866.21621895 -1369.65014660 682.71454708 2.00618275 45.000018870937 45.000018870937 90.000037741874 -45.139607063331 -4.026185276485 -49.165792339816 0 1 2 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63.3620 63.8489 64.3003 64.8098 65.5602 65.8361 67.1682 68.0007 68.1658 68.5720 69.3710 69.4156 69.9639 70.5051 71.8176 72.3510 73.8390 77.5680 682.6380 684.9422 685.2143 687.4930 688.9572 689.9508 691.2391 692.0513 694.6896 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 -0.890166 0.482016 0.456852 0.493324 0.452649 0.450238 -0.849705 0.456811 -0.888452 0.506168 0.453725 0.482534 -0.874034 0.467211 -0.863320 0.464124 -0.866837 0.456816 -0.898702 0.468795 0.484883 -0.878826 0.452930 0.472371 -0.868744 0.460005 0.462234 0.455099 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 8.8902 0.5180 0.5431 0.5067 0.5474 0.5498 8.8497 0.5432 8.8885 0.4938 0.5463 0.5175 8.8740 0.5328 8.8633 0.5359 8.8668 0.5432 8.8987 0.5312 0.5151 8.8788 0.5471 0.5276 8.8687 0.5400 0.5378 0.5449 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 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0.7789 0.7226 0.7766 0.4213 0.6365 0.3296 0.1531 0.6732 0.1183 0.1242 0.6799 0.7751 0.7034 0.1686 0.6695 0.6197 0.7770 0.6420 0.1215 0.7707 0.6783 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746845 -686.867366679843 -0.50148 0.18112 -0.32035 -1.51565 0.47589 -1.03976 -2.12622 0.51977 -1.60644 1.94020 4.93161 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4013,-.4426,-.1391;-2.7317,.4872,-.2803;-3.1734,-1.0138,-.0938;1.8079,.981,.8401;2.1521,-2.5496,-1.5099;.7725,-3.2693,2.1964;-2.9639,2.047,-.6638;-2.113,2.4327,-.9122;.9288,1.4323,1.0767;.2132,.6644,1.4983;-3.3968,2.6692,-.0747;.5647,1.8186,.2426;1.7101,-1.9749,-.88;.9679,-1.5487,-1.3525;3.0141,.1768,.3263;2.7218,-.645,-.1096;.8998,-2.4108,1.7889;1.1901,-2.5472,.8746;-.5722,-.2521,1.922;-1.3234,-.3829,1.3086;-.0807,-1.1142,1.9812;-.4433,-.5815,-1.9839;-.7646,-.8127,-2.8601;-1.2125,-.6674,-1.3722;-.1144,2.1183,-1.3058;.3733,2.7192,-1.8763;-.1311,1.2465,-1.7454;3.6835,-.0601,.9729; 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 624.1456322854 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 2.283e-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 0.047 sec Total time needed 0.073 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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0.7789 0.7226 0.7766 0.4210 0.6366 0.3298 0.1530 0.6732 0.1182 0.1242 0.6800 0.7751 0.7033 0.1686 0.6694 0.6196 0.7770 0.6420 0.1214 0.7707 0.6783 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746879 -686.867374883841 -0.49790 0.18064 -0.31727 -1.51381 0.47525 -1.03856 -2.12679 0.52018 -1.60661 1.93919 4.92904 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,-.4426,-.1384;-2.7314,.4872,-.2809;-3.1738,-1.0135,-.0936;1.8075,.9811,.841;2.152,-2.5498,-1.5099;.7721,-3.2695,2.1956;-2.9636,2.0473,-.6639;-2.1123,2.4322,-.9123;.9282,1.4322,1.0771;.2121,.6641,1.4981;-3.396,2.6698,-.0749;.5649,1.8185,.2426;1.7107,-1.9744,-.88;.9675,-1.5492,-1.3519;3.014,.1774,.3264;2.7226,-.6444,-.1101;.8998,-2.4109,1.7885;1.1894,-2.5471,.8738;-.5724,-.2524,1.922;-1.3236,-.3834,1.3086;-.0805,-1.1143,1.9811;-.4435,-.5816,-1.9837;-.7652,-.8136,-2.8596;-1.2123,-.6677,-1.3715;-.1144,2.1185,-1.306;.3732,2.7191,-1.8768;-.1304,1.2463,-1.7449;3.6842,-.0591,.9723; 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 624.1463507318 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 2.283e-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 0.039 sec Total time needed 0.047 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 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,-.4426,-.1384;-2.7314,.4872,-.2809;-3.1738,-1.0135,-.0936;1.8075,.9811,.841;2.152,-2.5498,-1.5099;.7721,-3.2695,2.1956;-2.9636,2.0473,-.6639;-2.1123,2.4322,-.9123;.9282,1.4322,1.0771;.2121,.6641,1.4981;-3.396,2.6698,-.0749;.5649,1.8185,.2426;1.7107,-1.9744,-.88;.9675,-1.5492,-1.3519;3.014,.1774,.3264;2.7226,-.6444,-.1101;.8998,-2.4109,1.7885;1.1894,-2.5471,.8738;-.5724,-.2524,1.922;-1.3236,-.3834,1.3086;-.0805,-1.1143,1.9811;-.4435,-.5816,-1.9837;-.7652,-.8136,-2.8596;-1.2123,-.6677,-1.3715;-.1144,2.1185,-1.306;.3732,2.7191,-1.8768;-.1304,1.2463,-1.7449;3.6842,-.0591,.9723; -686.93560973 624.14635073 -1311.08196046 -2177.29825908 866.21629862 -1369.65012790 682.71451817 2.00618281 45.000018541446 45.000018541446 90.000037082893 -45.139588083985 -4.026183954896 -49.165772038880 0 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63.3620 63.8529 64.2995 64.8050 65.5573 65.8350 67.1725 68.0042 68.1624 68.5686 69.3697 69.4157 69.9569 70.5009 71.8165 72.3511 73.8343 77.5753 682.6364 684.9423 685.2130 687.4982 688.9531 689.9491 691.2386 692.0515 694.6911 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 -0.890198 0.482009 0.456889 0.493294 0.452645 0.450256 -0.849786 0.456832 -0.888509 0.506205 0.453732 0.482453 -0.873997 0.467181 -0.863356 0.464103 -0.866885 0.456860 -0.898661 0.468888 0.484964 -0.878827 0.452966 0.472334 -0.868729 0.460043 0.462205 0.455092 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 8.8902 0.5180 0.5431 0.5067 0.5474 0.5497 8.8498 0.5432 8.8885 0.4938 0.5463 0.5175 8.8740 0.5328 8.8634 0.5359 8.8669 0.5431 8.8987 0.5311 0.5150 8.8788 0.5470 0.5277 8.8687 0.5400 0.5378 0.5449 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 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0.7789 0.7225 0.7766 0.4208 0.6367 0.3300 0.1530 0.6733 0.1182 0.1242 0.6800 0.7752 0.7032 0.1687 0.6693 0.6195 0.7770 0.6421 0.1214 0.7707 0.6783 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010747190 -686.867372477476 -0.49727 0.17999 -0.31728 -1.51614 0.47457 -1.04157 -2.12816 0.52059 -1.60756 1.94160 4.93514 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,-.4426,-.1384;-2.7312,.4874,-.2804;-3.1739,-1.0133,-.0929;1.8075,.9812,.8409;2.1522,-2.5498,-1.5097;.7717,-3.2698,2.1953;-2.9631,2.0473,-.6639;-2.112,2.4325,-.9124;.9282,1.4321,1.0771;.2118,.6638,1.4981;-3.396,2.67,-.0753;.5649,1.8185,.2428;1.7105,-1.9746,-.8799;.968,-1.5488,-1.3523;3.0143,.1777,.3259;2.7224,-.6445,-.1095;.8991,-2.4111,1.7883;1.19,-2.5469,.874;-.5724,-.2524,1.9219;-1.3235,-.3837,1.3084;-.0804,-1.1143,1.9814;-.4436,-.5819,-1.9836;-.7652,-.8132,-2.8596;-1.2125,-.6682,-1.3715;-.1143,2.1181,-1.306;.3729,2.7192,-1.8766;-.1305,1.2463,-1.7456;3.6841,-.0585,.9722; 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 624.1569217009 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 2.283e-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 0.119 sec Total time needed 0.127 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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0.7789 0.7224 0.7766 0.4205 0.6368 0.3301 0.1529 0.6733 0.1181 0.1242 0.6801 0.7752 0.7031 0.1687 0.6692 0.6194 0.7770 0.6421 0.1214 0.7707 0.6784 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010747209 -686.867372108052 -0.49657 0.17926 -0.31732 -1.51381 0.47418 -1.03963 -2.12730 0.52083 -1.60647 1.93965 4.93021 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4016,-.4421,-.1379;-2.7317,.4877,-.2803;-3.1738,-1.0131,-.0923;1.8071,.9817,.8409;2.1526,-2.5497,-1.5095;.7717,-3.2699,2.1948;-2.9625,2.0475,-.6641;-2.1113,2.4325,-.9127;.9276,1.432,1.0774;.2116,.6629,1.4988;-3.395,2.6702,-.0753;.5641,1.8184,.2433;1.7109,-1.9745,-.8798;.9681,-1.549,-1.3521;3.0145,.1786,.3257;2.7228,-.6435,-.11;.8989,-2.4112,1.7878;1.1895,-2.547,.8734;-.5725,-.2528,1.9219;-1.324,-.3834,1.3086;-.0808,-1.115,1.9807;-.4438,-.5824,-1.9831;-.7653,-.8139,-2.8592;-1.2128,-.6684,-1.3713;-.1145,2.1179,-1.3064;.3736,2.7187,-1.8765;-.1304,1.2459,-1.7458;3.6846,-.0577,.9718; 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 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(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 2.282e-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 0.037 sec Total time needed 0.044 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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0.7789 0.7224 0.7767 0.4202 0.6369 0.3304 0.1528 0.6733 0.1181 0.1242 0.6802 0.7752 0.7031 0.1688 0.6690 0.6193 0.7770 0.6422 0.1213 0.7707 0.6784 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010747439 -686.867370085155 -0.49606 0.17850 -0.31756 -1.51463 0.47329 -1.04134 -2.12740 0.52137 -1.60603 1.94024 4.93171 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4021,-.4418,-.137;-2.7313,.4883,-.2793;-3.1748,-1.0122,-.0917;1.8063,.9819,.842;2.153,-2.5494,-1.5096;.7711,-3.2706,2.1935;-2.9614,2.0477,-.6644;-2.1099,2.4319,-.9134;.9267,1.4317,1.0781;.2099,.6618,1.4991;-3.3934,2.6711,-.0759;.5638,1.8184,.2439;1.7114,-1.9743,-.8796;.9684,-1.549,-1.3517;3.0147,.18,.3254;2.7237,-.6424,-.1101;.8978,-2.4117,1.7868;1.1898,-2.5467,.8727;-.573,-.2535,1.9219;-1.3245,-.384,1.3085;-.0809,-1.1156,1.9803;-.444,-.5831,-1.9827;-.7659,-.8153,-2.8584;-1.2127,-.6687,-1.3704;-.1143,2.1178,-1.3067;.3738,2.7181,-1.8774;-.1306,1.2455,-1.7455;3.6861,-.0555,.9705; 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 624.1778709224 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 2.281e-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 0.036 sec Total time needed 0.043 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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0.7788 0.7222 0.7767 0.4196 0.6371 0.3309 0.1526 0.6733 0.1180 0.1242 0.6804 0.7752 0.7029 0.1689 0.6688 0.6191 0.7770 0.6423 0.1213 0.7707 0.6785 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010747856 -686.867373465935 -0.49280 0.17706 -0.31574 -1.51432 0.47179 -1.04253 -2.12780 0.52221 -1.60559 1.94023 4.93167 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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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 624.1778709224 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 2.281e-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 0.009 sec Total time needed 0.016 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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0.7788 0.7222 0.7767 0.4195 0.6372 0.3310 0.1526 0.6733 0.1179 0.1241 0.6804 0.7752 0.7029 0.1690 0.6687 0.6190 0.7770 0.6423 0.1213 0.7707 0.6785 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010747856 -686.867370653369 -0.49280 0.17669 -0.31611 -1.51432 0.47152 -1.04280 -2.12780 0.52233 -1.60547 1.94033 4.93192