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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.4778,-1.2981,-2.0032;.1979,-.3794,-2.1622;-.1683,-1.6558,-1.3695;.8471,-.8953,2.1594;-.2834,-2.0418,.8564;-1.0981,1.5963,-1.6699;.2972,.9204,2.2274;.4948,1.5033,2.9625;-2.5274,1.7946,-.9756;-3.2796,1.4383,-1.4507;.7983,1.2743,1.4402;-2.4801,1.284,-.1205;-1.0701,-2.0749,.2416;-1.4688,-2.9389,.3605;1.0339,-1.7723,1.7815;1.7353,-1.6101,1.1271;-.1781,1.441,-2.028;-.0701,2.0354,-2.7726;2.5624,-.9613,-.4465;1.8322,-1.144,-1.1012;3.372,-1.3085,-.8241;-2.263,.3217,1.18;-1.4801,.6317,1.6678;-2.0046,-.5582,.857;1.6428,1.6622,.1043;2.1741,.8709,-.084;1.0236,1.7198,-.646; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.2801840511 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 2.901e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.094 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.4778,-1.2981,-2.0032;.1979,-.3794,-2.1622;-.1683,-1.6558,-1.3695;.8471,-.8953,2.1594;-.2834,-2.0418,.8564;-1.0981,1.5963,-1.6699;.2972,.9204,2.2274;.4948,1.5033,2.9625;-2.5274,1.7946,-.9756;-3.2796,1.4383,-1.4507;.7983,1.2743,1.4402;-2.4801,1.284,-.1205;-1.0701,-2.0749,.2416;-1.4688,-2.9389,.3605;1.0339,-1.7723,1.7815;1.7353,-1.6101,1.1271;-.1781,1.441,-2.028;-.0701,2.0354,-2.7726;2.5624,-.9613,-.4465;1.8322,-1.144,-1.1012;3.372,-1.3085,-.8241;-2.263,.3217,1.18;-1.4801,.6317,1.6678;-2.0046,-.5582,.857;1.6428,1.6622,.1043;2.1741,.8709,-.084;1.0236,1.7198,-.646; -686.55583216 616.28018405 -1302.83601621 -2175.27966853 872.44365232 -1368.93401221 682.37818005 2.00612219 45.000089172969 45.000089172969 90.000178345937 -45.100919266679 -4.025369310004 -49.126288576683 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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75.7221 75.8729 76.3358 77.4352 686.6552 688.7040 691.2610 692.5342 694.1701 695.5063 695.6466 696.0998 696.4246 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.898043 0.448359 0.444677 0.446425 0.459535 0.470391 -0.887907 0.428020 -0.880573 0.418671 0.463400 0.467409 -0.884426 0.427761 -0.891099 0.445632 -0.887759 0.428144 -0.888340 0.459030 0.427552 -0.901165 0.448257 0.442705 -0.898954 0.444580 0.447717 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 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 8.8980 0.5516 0.5553 0.5536 0.5405 0.5296 8.8879 0.5720 8.8806 0.5813 0.5366 0.5326 8.8844 0.5722 8.8911 0.5544 8.8878 0.5719 8.8883 0.5410 0.5724 8.9012 0.5517 0.5573 8.8990 0.5554 0.5523 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 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19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010651669 -686.483461154584 0.15917 -0.04527 0.11390 -0.20353 0.06327 -0.14025 -0.77676 0.08329 -0.69348 0.71663 1.82152 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.479,-1.2983,-2.0021;.1977,-.3805,-2.163;-.1695,-1.6569,-1.3717;.8471,-.8958,2.1595;-.2943,-2.0358,.8712;-1.099,1.5949,-1.6714;.2974,.9204,2.2274;.495,1.5015,2.9636;-2.5271,1.7957,-.9762;-3.2806,1.44,-1.4501;.8008,1.274,1.4412;-2.4801,1.2854,-.1209;-1.066,-2.0774,.238;-1.4693,-2.9387,.3608;1.0332,-1.7724,1.78;1.7368,-1.61,1.1283;-.1786,1.4404,-2.0289;-.0699,2.034,-2.7739;2.5614,-.9647,-.4456;1.8359,-1.1316,-1.1099;3.3729,-1.307,-.8234;-2.2612,.3211,1.1767;-1.4811,.6293,1.6696;-2.0033,-.561,.8581;1.6424,1.66,.1053;2.174,.8691,-.085;1.0244,1.7197,-.6457; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3713194952 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 2.902e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.479,-1.2983,-2.0021;.1977,-.3805,-2.163;-.1695,-1.6569,-1.3717;.8471,-.8958,2.1595;-.2943,-2.0358,.8712;-1.099,1.5949,-1.6714;.2974,.9204,2.2274;.495,1.5015,2.9636;-2.5271,1.7957,-.9762;-3.2806,1.44,-1.4501;.8008,1.274,1.4412;-2.4801,1.2854,-.1209;-1.066,-2.0774,.238;-1.4693,-2.9387,.3608;1.0332,-1.7724,1.78;1.7368,-1.61,1.1283;-.1786,1.4404,-2.0289;-.0699,2.034,-2.7739;2.5614,-.9647,-.4456;1.8359,-1.1316,-1.1099;3.3729,-1.307,-.8234;-2.2612,.3211,1.1767;-1.4811,.6293,1.6696;-2.0033,-.561,.8581;1.6424,1.66,.1053;2.174,.8691,-.085;1.0244,1.7197,-.6457; -686.55579586 616.37131950 -1302.92711535 -2175.47877901 872.55166366 -1368.93559705 682.37980119 2.00611975 45.000092843858 45.000092843858 90.000185687716 -45.101239565820 -4.025449157592 -49.126688723412 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 28 29 30 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1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010650580 -686.483422495623 0.14680 -0.04320 0.10361 -0.18206 0.05813 -0.12393 -0.75906 0.07925 -0.67981 0.69874 1.77605 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.4791,-1.2979,-2.0021;.1975,-.38,-2.1624;-.1687,-1.6567,-1.371;.8467,-.895,2.1594;-.2882,-2.0392,.8638;-1.0991,1.5955,-1.6712;.2975,.9206,2.2278;.4954,1.5018,2.9637;-2.5273,1.7958,-.9761;-3.2807,1.4402,-1.45;.8,1.2742,1.441;-2.4801,1.2854,-.1209;-1.0674,-2.0765,.24;-1.4691,-2.9386,.3611;1.0327,-1.7719,1.7807;1.7359,-1.61,1.1282;-.1788,1.4407,-2.029;-.0701,2.0339,-2.7743;2.5617,-.9627,-.4465;1.8339,-1.1382,-1.1058;3.3726,-1.3067,-.8239;-2.2615,.3215,1.1772;-1.4808,.6299,1.669;-2.0035,-.5601,.8575;1.6422,1.6603,.1055;2.1737,.8694,-.0844;1.0241,1.7196,-.6453; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3691633719 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 2.901e-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 0.026 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 4 143.9946 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0.6985 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010651586 -686.483465397098 0.15241 -0.04382 0.10859 -0.19529 0.06101 -0.13428 -0.76622 0.08078 -0.68544 0.70686 1.79670 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.4794,-1.2977,-2.0022;.1978,-.3796,-2.1615;-.1667,-1.6567,-1.3694;.8459,-.8939,2.1591;-.2838,-2.0413,.8592;-1.0994,1.5974,-1.671;.2983,.9201,2.2289;.497,1.5017,2.9644;-2.5276,1.7966,-.9757;-3.2814,1.4412,-1.4492;.7985,1.2741,1.4405;-2.4795,1.2851,-.1211;-1.0682,-2.0766,.2414;-1.4692,-2.9391,.3626;1.032,-1.7714,1.7818;1.7341,-1.6103,1.128;-.1798,1.4403,-2.0298;-.0705,2.0329,-2.7755;2.5619,-.9617,-.4469;1.8323,-1.1412,-1.1037;3.3727,-1.305,-.8251;-2.2615,.3212,1.1773;-1.4799,.6313,1.6667;-2.0017,-.5586,.8543;1.6418,1.6597,.1063;2.1722,.8678,-.0834;1.0231,1.7191,-.644; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3558297126 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 2.900e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.021 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 4 143.9946 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75.7607 75.9018 76.3687 77.4395 686.6628 688.7024 691.2755 692.5350 694.1718 695.5175 695.6527 696.1076 696.4352 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.898119 0.448407 0.444958 0.446518 0.459744 0.470434 -0.888134 0.428025 -0.880577 0.418655 0.463568 0.467457 -0.884680 0.427735 -0.891213 0.445792 -0.887925 0.428105 -0.888599 0.459241 0.427501 -0.901195 0.448249 0.442654 -0.898881 0.444671 0.447610 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 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 8.8981 0.5516 0.5550 0.5535 0.5403 0.5296 8.8881 0.5720 8.8806 0.5813 0.5364 0.5325 8.8847 0.5723 8.8912 0.5542 8.8879 0.5719 8.8886 0.5408 0.5725 8.9012 0.5518 0.5573 8.8989 0.5553 0.5524 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.4794,-1.2977,-2.0022;.1978,-.3796,-2.1615;-.1667,-1.6567,-1.3694;.8459,-.8939,2.1591;-.2838,-2.0413,.8592;-1.0994,1.5974,-1.671;.2983,.9201,2.2289;.497,1.5017,2.9644;-2.5276,1.7966,-.9757;-3.2814,1.4412,-1.4492;.7985,1.2741,1.4405;-2.4795,1.2851,-.1211;-1.0682,-2.0766,.2414;-1.4692,-2.9391,.3626;1.032,-1.7714,1.7818;1.7341,-1.6103,1.128;-.1798,1.4403,-2.0298;-.0705,2.0329,-2.7755;2.5619,-.9617,-.4469;1.8323,-1.1412,-1.1037;3.3727,-1.305,-.8251;-2.2615,.3212,1.1773;-1.4799,.6313,1.6667;-2.0017,-.5586,.8543;1.6418,1.6597,.1063;2.1722,.8678,-.0834;1.0231,1.7191,-.644; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.3558297126 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 2.900e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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 4 143.9946 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