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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4459,-1.3256,.2972;-1.8481,-1.2327,1.061;-2.9343,-2.1443,.4145;1.4678,1.2384,1.0849;1.9045,-2.0907,-1.9615;1.5874,-2.1672,.2351;-2.1638,3.5447,-1.5944;-1.9639,4.2254,-2.2461;.4935,1.4878,1.1045;.0415,.7519,1.5765;-2.6556,3.9748,-.889;.0734,1.6186,-.0027;1.2102,-2.2752,-1.3253;.4281,-1.7644,-1.605;2.8853,.5235,1.0122;3.6218,.8161,1.5536;1.7649,-2.0331,1.2085;2.1338,-2.8577,1.5367;-.4393,-.8565,2.1596;-.5605,-.9366,3.1099;.3485,-1.4018,1.9146;-1.0633,-.7322,-1.8212;-1.5502,-.8632,-2.6398;-1.6634,-1.0151,-1.0745;-.317,1.7195,-1.1299;-1.0076,2.416,-1.2749;-.6323,.8491,-1.4855;2.7589,-.4285,1.1669; 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 605.0743197352 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 2.128e-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 0.012 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 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4459,-1.3256,.2972;-1.8481,-1.2327,1.061;-2.9343,-2.1443,.4145;1.4678,1.2384,1.0849;1.9045,-2.0907,-1.9615;1.5874,-2.1672,.2351;-2.1638,3.5447,-1.5944;-1.9639,4.2254,-2.2461;.4935,1.4878,1.1045;.0415,.7519,1.5765;-2.6556,3.9748,-.889;.0734,1.6186,-.0027;1.2102,-2.2752,-1.3253;.4281,-1.7644,-1.605;2.8853,.5235,1.0122;3.6218,.8161,1.5536;1.7649,-2.0331,1.2085;2.1338,-2.8577,1.5367;-.4393,-.8565,2.1596;-.5605,-.9366,3.1099;.3485,-1.4018,1.9146;-1.0633,-.7322,-1.8212;-1.5502,-.8632,-2.6398;-1.6634,-1.0151,-1.0745;-.317,1.7195,-1.1299;-1.0076,2.416,-1.2749;-.6323,.8491,-1.4855;2.7589,-.4285,1.1669; -686.93345836 605.07431974 -1292.00777809 -2139.96852272 847.96074463 -1369.66144095 682.72798259 2.00615981 45.000042599257 45.000042599257 90.000085198513 -45.144466990362 -4.027175354945 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50.9223 61.7131 63.8738 64.4817 65.0698 65.7401 66.1797 66.4145 66.9437 68.7008 69.0013 69.3884 69.5710 70.1122 70.4853 72.5439 72.8968 73.1696 73.3729 78.1610 683.3002 684.6341 685.4779 687.7835 689.5619 690.9042 691.9987 692.4139 694.8640 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 -0.866985 0.463443 0.445646 0.491061 0.444620 0.482493 -0.827297 0.457863 -0.896841 0.474594 0.456161 0.514811 -0.869174 0.463427 -0.861290 0.450481 -0.893408 0.451458 -0.881636 0.454701 0.473161 -0.887815 0.454480 0.481593 -0.911759 0.492721 0.484704 0.458787 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 8.8670 0.5366 0.5544 0.5089 0.5554 0.5175 8.8273 0.5421 8.8968 0.5254 0.5438 0.4852 8.8692 0.5366 8.8613 0.5495 8.8934 0.5485 8.8816 0.5453 0.5268 8.8878 0.5455 0.5184 8.9118 0.5073 0.5153 0.5412 8.0000 1.0000 1.0000 1.0000 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0.1923 0.7842 0.1839 0.6044 0.7723 0.7736 0.1654 0.6540 0.3741 0.1409 0.3647 0.6806 0.1208 0.7788 0.6920 0.7781 0.1587 0.1087 0.7747 0.6338 0.7745 0.6020 0.1658 0.6144 0.6208 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009954864 -686.867261006548 -0.24062 -0.12486 -0.36548 -0.92911 0.88126 -0.04785 0.54788 -0.17405 0.37383 0.52499 1.33441 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.447,-1.3263,.2967;-1.8508,-1.234,1.0617;-2.9359,-2.1435,.4132;1.4692,1.2392,1.0856;1.9063,-2.0897,-1.9631;1.5799,-2.1752,.2347;-2.1627,3.5457,-1.5946;-1.9626,4.2257,-2.2429;.4946,1.488,1.1042;.0425,.7517,1.5753;-2.6553,3.9761,-.8916;.0745,1.6201,-.0033;1.2128,-2.2744,-1.3262;.4301,-1.7642,-1.6051;2.8875,.5247,1.012;3.6219,.8177,1.5556;1.767,-2.0325,1.2054;2.1345,-2.8555,1.5391;-.4391,-.8574,2.1594;-.5611,-.9359,3.1095;.3501,-1.4011,1.9155;-1.0646,-.7339,-1.8205;-1.5501,-.865,-2.64;-1.6648,-1.017,-1.074;-.3188,1.719,-1.1292;-1.0083,2.4169,-1.2754;-.6363,.8489,-1.4832;2.7608,-.4271,1.1673; 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 605.0023053845 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 2.129e-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 0.011 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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0.1152 0.5920 0.1925 0.7839 0.1836 0.6042 0.7723 0.7737 0.1654 0.6542 0.3739 0.1407 0.3647 0.6807 0.1207 0.7789 0.6921 0.7783 0.1588 0.1085 0.7747 0.6341 0.7746 0.6020 0.1658 0.6142 0.6208 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009950133 -686.867280118356 -0.25404 -0.12444 -0.37849 -0.92919 0.88317 -0.04602 0.55815 -0.17806 0.38008 0.53836 1.36841 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4499,-1.3272,.2962;-1.8547,-1.2362,1.0619;-2.9396,-2.1431,.4115;1.4714,1.2405,1.0842;1.9057,-2.0928,-1.965;1.5925,-2.1679,.2298;-2.1607,3.5476,-1.5946;-1.9591,4.2275,-2.2396;.4965,1.4887,1.1036;.0455,.7527,1.5758;-2.6555,3.9784,-.8947;.073,1.6188,-.0033;1.2146,-2.2757,-1.3251;.4311,-1.7656,-1.6022;2.8905,.5264,1.0132;3.6218,.8176,1.5613;1.7649,-2.0335,1.2049;2.1345,-2.8556,1.5379;-.4405,-.8569,2.1598;-.5621,-.9347,3.1099;.347,-1.4021,1.9147;-1.0668,-.7361,-1.8192;-1.55,-.868,-2.6399;-1.6677,-1.0191,-1.0731;-.3217,1.7184,-1.1278;-1.0115,2.4165,-1.2747;-.6385,.8486,-1.4827;2.7637,-.4262,1.1633; 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 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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 2.127e-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 0.049 sec Total time needed 0.248 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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50.9351 61.8187 63.8528 64.4724 65.0511 65.7411 66.2036 66.4216 66.9541 68.8161 69.0358 69.3857 69.5813 70.0835 70.4582 72.5724 72.8712 73.1781 73.4608 78.1810 683.3087 684.6448 685.4823 687.7698 689.5409 690.9055 692.0058 692.4058 694.8611 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 -0.866762 0.463424 0.445818 0.491020 0.444862 0.482754 -0.827303 0.457923 -0.896933 0.474331 0.456225 0.515134 -0.868949 0.463386 -0.860893 0.450404 -0.893853 0.451037 -0.881468 0.454490 0.472990 -0.887966 0.454216 0.481746 -0.911985 0.493206 0.484626 0.458520 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 8.8668 0.5366 0.5542 0.5090 0.5551 0.5172 8.8273 0.5421 8.8969 0.5257 0.5438 0.4849 8.8689 0.5366 8.8609 0.5496 8.8939 0.5490 8.8815 0.5455 0.5270 8.8880 0.5458 0.5183 8.9120 0.5068 0.5154 0.5415 8.0000 1.0000 1.0000 1.0000 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0.1150 0.5922 0.1922 0.7840 0.1842 0.6036 0.7724 0.7738 0.1655 0.6544 0.3736 0.1407 0.3649 0.6808 0.1206 0.7789 0.6925 0.7783 0.1584 0.1085 0.7748 0.6344 0.7747 0.6017 0.1657 0.6137 0.6210 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009943603 -686.867279834041 -0.24655 -0.12905 -0.37560 -0.92634 0.88573 -0.04061 0.54836 -0.17976 0.36860 0.52782 1.34160 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4507,-1.3273,.2962;-1.855,-1.2362,1.0616;-2.9407,-2.1435,.4118;1.4716,1.2403,1.0839;1.9062,-2.0923,-1.9653;1.5894,-2.17,.2304;-2.1604,3.5479,-1.5947;-1.9573,4.2286,-2.24;.4969,1.4886,1.1034;.0457,.7527,1.5757;-2.656,3.9784,-.8945;.0729,1.6189,-.0035;1.215,-2.2754,-1.3255;.4314,-1.7656,-1.6027;2.8911,.5268,1.0131;3.6219,.8182,1.5621;1.7661,-2.0328,1.2044;2.1351,-2.8548,1.5383;-.4403,-.8569,2.1595;-.5613,-.935,3.1096;.3472,-1.402,1.9138;-1.0669,-.7365,-1.819;-1.55,-.8688,-2.6397;-1.6677,-1.0196,-1.0728;-.3224,1.7182,-1.1276;-1.0123,2.4162,-1.2742;-.639,.8483,-1.4824;2.7639,-.4255,1.1642; 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 604.8325330069 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 2.127e-02 Time for diagonalization 0.009 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 0.023 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 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4507,-1.3273,.2962;-1.855,-1.2362,1.0616;-2.9407,-2.1435,.4118;1.4716,1.2403,1.0839;1.9062,-2.0923,-1.9653;1.5894,-2.17,.2304;-2.1604,3.5479,-1.5947;-1.9573,4.2286,-2.24;.4969,1.4886,1.1034;.0457,.7527,1.5757;-2.656,3.9784,-.8945;.0729,1.6189,-.0035;1.215,-2.2754,-1.3255;.4314,-1.7656,-1.6027;2.8911,.5268,1.0131;3.6219,.8182,1.5621;1.7661,-2.0328,1.2044;2.1351,-2.8548,1.5383;-.4403,-.8569,2.1595;-.5613,-.935,3.1096;.3472,-1.402,1.9138;-1.0669,-.7365,-1.819;-1.55,-.8688,-2.6397;-1.6677,-1.0196,-1.0728;-.3224,1.7182,-1.1276;-1.0123,2.4162,-1.2742;-.639,.8483,-1.4824;2.7639,-.4255,1.1642; -686.93335581 604.83253301 -1291.76588882 -2139.48773334 847.72184452 -1369.67438707 682.74103126 2.00614043 45.000042089776 45.000042089776 90.000084179551 -45.146200605725 -4.027236051634 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50.9362 61.7913 63.8555 64.4678 65.0452 65.7328 66.2078 66.4221 66.9561 68.7886 69.0242 69.3822 69.5805 70.0867 70.4553 72.5744 72.8769 73.1777 73.4529 78.1828 683.3069 684.6408 685.4775 687.7735 689.5410 690.9062 692.0056 692.4079 694.8620 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 -0.866723 0.463406 0.445840 0.490976 0.444947 0.482823 -0.827370 0.457980 -0.896969 0.474294 0.456281 0.515153 -0.869055 0.463370 -0.860855 0.450340 -0.893801 0.450999 -0.881445 0.454500 0.472852 -0.887956 0.454225 0.481699 -0.911978 0.493212 0.484647 0.458609 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 8.8667 0.5366 0.5542 0.5090 0.5551 0.5172 8.8274 0.5420 8.8970 0.5257 0.5437 0.4848 8.8691 0.5366 8.8609 0.5497 8.8938 0.5490 8.8814 0.5455 0.5271 8.8880 0.5458 0.5183 8.9120 0.5068 0.5154 0.5414 8.0000 1.0000 1.0000 1.0000 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0.5922 0.1923 0.7839 0.1840 0.6036 0.7723 0.7737 0.1656 0.6545 0.3735 0.1407 0.3650 0.6808 0.1206 0.7789 0.6924 0.7783 0.1585 0.1085 0.7748 0.6344 0.7747 0.6017 0.1657 0.6136 0.6210 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009943197 -686.867289569725 -0.25068 -0.12886 -0.37954 -0.92855 0.88619 -0.04236 0.55149 -0.18081 0.37068 0.53221 1.35277 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4535,-1.3284,.296;-1.8582,-1.2363,1.0615;-2.9445,-2.1445,.4123;1.4726,1.2401,1.084;1.9071,-2.0924,-1.9666;1.5872,-2.1719,.2299;-2.1592,3.5492,-1.5948;-1.9516,4.2315,-2.2389;.4979,1.4882,1.1029;.0462,.7523,1.5744;-2.6571,3.9792,-.8952;.0737,1.6198,-.0046;1.2162,-2.2754,-1.3264;.4322,-1.7662,-1.6032;2.8934,.5282,1.0135;3.6219,.8198,1.5657;1.7681,-2.0313,1.2027;2.1365,-2.8529,1.5382;-.4404,-.8579,2.158;-.561,-.935,3.1083;.3488,-1.4006,1.9132;-1.0674,-.7386,-1.8179;-1.5496,-.8716,-2.6389;-1.669,-1.0214,-1.0722;-.325,1.7171,-1.1269;-1.0133,2.4166,-1.2736;-.6431,.8471,-1.48;2.7655,-.4239,1.165; 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 604.7423181491 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 2.127e-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 0.044 sec Total time needed 0.051 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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0.5922 0.1924 0.7838 0.1839 0.6036 0.7723 0.7736 0.1659 0.6547 0.3730 0.1407 0.3652 0.6808 0.1206 0.7790 0.6925 0.7784 0.1586 0.1084 0.7749 0.6345 0.7747 0.6018 0.1659 0.6132 0.6208 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009940025 -686.867293039025 -0.25514 -0.13059 -0.38573 -0.92498 0.88668 -0.03830 0.55890 -0.18494 0.37396 0.53861 1.36905 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:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:-2.4555,-1.3286,.2963;-1.8592,-1.2379,1.0611;-2.947,-2.1443,.4124;1.4733,1.2408,1.0828;1.9071,-2.0926,-1.9673;1.5879,-2.1713,.2295;-2.1578,3.5505,-1.595;-1.948,4.2332,-2.2375;.4986,1.4884,1.1025;.0477,.7529,1.5753;-2.6573,3.98,-.8963;.0717,1.6179,-.0047;1.2167,-2.2755,-1.3266;.4323,-1.7665,-1.6029;2.8947,.5294,1.0142;3.6218,.8207,1.5684;1.769,-2.03,1.2022;2.1374,-2.8515,1.5381;-.4404,-.8573,2.1574;-.5601,-.9356,3.1077;.3471,-1.4018,1.9108;-1.0683,-.7394,-1.817;-1.5501,-.8731,-2.6382;-1.6696,-1.0233,-1.0714;-.3263,1.7165,-1.1265;-1.0153,2.4156,-1.2728;-.6428,.8465,-1.4809;2.7669,-.4229,1.1646; 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 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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 2.126e-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 0.038 sec Total time needed 0.045 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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50.9356 61.7664 63.8540 64.4554 65.0294 65.7178 66.2154 66.4204 66.9633 68.7604 69.0148 69.3748 69.5821 70.0826 70.4472 72.5762 72.8835 73.1730 73.4479 78.1906 683.3050 684.6383 685.4726 687.7783 689.5368 690.9028 692.0043 692.4082 694.8635 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 -0.866439 0.463317 0.445880 0.490840 0.445092 0.482895 -0.827244 0.458019 -0.897215 0.474109 0.456359 0.515271 -0.869142 0.463324 -0.860605 0.450139 -0.893739 0.450844 -0.881320 0.454388 0.472576 -0.887946 0.454199 0.481626 -0.912047 0.493399 0.484791 0.458626 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 8.8664 0.5367 0.5541 0.5092 0.5549 0.5171 8.8272 0.5420 8.8972 0.5259 0.5436 0.4847 8.8691 0.5367 8.8606 0.5499 8.8937 0.5492 8.8813 0.5456 0.5274 8.8879 0.5458 0.5184 8.9120 0.5066 0.5152 0.5414 8.0000 1.0000 1.0000 1.0000 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0.1146 0.5923 0.1923 0.7838 0.1839 0.6036 0.7722 0.7736 0.1660 0.6548 0.3728 0.1406 0.3655 0.6809 0.1205 0.7791 0.6925 0.7785 0.1586 0.1084 0.7749 0.6347 0.7747 0.6018 0.1658 0.6130 0.6208 0 1 0 2 0 23 1 18 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009938608 -686.867294839354 -0.25631 -0.13188 -0.38819 -0.93231 0.88874 -0.04357 0.55765 -0.18631 0.37134 0.53897 1.36995 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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(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 2.126e-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 0.039 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 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