Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3473,-1.2641,-.5484;-2.6357,-.3389,-.3315;-3.1377,-1.7762,-.7372;2.1323,1.1789,.5779;.952,-2.0592,.0456;-1.2298,-1.7691,.5777;-2.771,1.2625,.0035;-3.5598,1.7881,-.144;1.3382,1.7862,.8254;.7852,1.3032,1.5493;-2.0237,1.7554,-.3655;.747,1.9361,.0094;1.6231,-1.9095,-.653;1.9664,-2.7701,-.9073;3.1387,.1346,.2837;2.747,-.6737,-.1086;-.449,-1.9472,1.1641;-.6649,-2.7239,1.6877;-.0409,.4708,2.4521;.1811,.4244,3.3849;-.2068,-.4366,2.1266;-.2076,-.3533,-2.2804;.5131,-.9137,-1.9549;-1.0204,-.7889,-1.9825;-.218,1.9722,-1.1848;-.089,2.6808,-1.8222;-.1863,1.0966,-1.6859;3.956,.3389,-.1763; 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 628.5122286891 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 2.555e-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 0.030 sec Total time needed 0.048 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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65.3646 65.9921 66.1009 66.5875 68.4874 68.8582 69.0470 69.5143 69.9086 70.6227 70.9060 72.2594 72.9980 74.6972 75.7898 682.4588 685.1977 686.6626 687.3046 690.1018 690.2804 691.5242 692.0680 694.0229 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 -0.890061 0.479748 0.451620 0.501620 0.467431 0.479467 -0.856763 0.448841 -0.882464 0.505886 0.456137 0.500561 -0.875214 0.454200 -0.873613 0.473974 -0.884459 0.451814 -0.867516 0.457810 0.469911 -0.873610 0.451726 0.451417 -0.896370 0.458880 0.481097 0.457929 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 0.5203 0.5484 0.4984 0.5326 0.5205 8.8568 0.5512 8.8825 0.4941 0.5439 0.4994 8.8752 0.5458 8.8736 0.5260 8.8845 0.5482 8.8675 0.5422 0.5301 8.8736 0.5483 0.5486 8.8964 0.5411 0.5189 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5424 0.5616 0.2252 0.2111 0.7757 0.1348 0.6564 0.7718 0.7775 0.1300 0.7720 0.6650 0.7161 0.7187 0.2099 0.7703 0.5785 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010726423 -686.869962942754 -0.75582 0.56019 -0.19563 -1.71157 0.68571 -1.02585 -0.32072 0.41221 0.09149 1.04834 2.66467 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3473,-1.264,-.549;-2.6353,-.3393,-.3292;-3.138,-1.7758,-.7368;2.132,1.179,.5772;.951,-2.0591,.0445;-1.2293,-1.7697,.5768;-2.7714,1.2626,.0035;-3.5599,1.7878,-.1463;1.3382,1.7863,.8255;.7856,1.3029,1.5495;-2.0234,1.7551,-.3647;.7464,1.9366,.01;1.6237,-1.9094,-.6526;1.9667,-2.7701,-.9069;3.1391,.1351,.2834;2.7476,-.6742,-.107;-.4491,-1.9472,1.1643;-.6652,-2.7239,1.6878;-.0407,.4707,2.4522;.1813,.4238,3.3849;-.2077,-.4363,2.1263;-.2073,-.3534,-2.2807;.5126,-.9147,-1.9549;-1.0207,-.7873,-1.982;-.2181,1.9721,-1.1848;-.0887,2.6806,-1.8222;-.1854,1.0964,-1.6856;3.9555,.3394,-.178; 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 628.4970204187 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 2.555e-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 0.013 sec Total time needed 0.021 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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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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65.9906 66.1000 66.5852 68.4904 68.8592 69.0481 69.5159 69.9071 70.6257 70.8978 72.2527 72.9972 74.6951 75.7913 682.4579 685.1988 686.6617 687.3066 690.1027 690.2819 691.5211 692.0692 694.0228 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 -0.890062 0.479777 0.451674 0.501595 0.467374 0.479377 -0.856791 0.448855 -0.882450 0.505880 0.456145 0.500564 -0.875208 0.454206 -0.873580 0.474012 -0.884441 0.451864 -0.867559 0.457837 0.469929 -0.873565 0.451657 0.451429 -0.896386 0.458903 0.481045 0.457919 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 0.5202 0.5483 0.4984 0.5326 0.5206 8.8568 0.5511 8.8825 0.4941 0.5439 0.4994 8.8752 0.5458 8.8736 0.5260 8.8844 0.5481 8.8676 0.5422 0.5301 8.8736 0.5483 0.5486 8.8964 0.5411 0.5190 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3473,-1.264,-.549;-2.6353,-.3393,-.3292;-3.138,-1.7758,-.7368;2.132,1.179,.5772;.951,-2.0591,.0445;-1.2293,-1.7697,.5768;-2.7714,1.2626,.0035;-3.5599,1.7878,-.1463;1.3382,1.7863,.8255;.7856,1.3029,1.5495;-2.0234,1.7551,-.3647;.7464,1.9366,.01;1.6237,-1.9094,-.6526;1.9667,-2.7701,-.9069;3.1391,.1351,.2834;2.7476,-.6742,-.107;-.4491,-1.9472,1.1643;-.6652,-2.7239,1.6878;-.0407,.4707,2.4522;.1813,.4238,3.3849;-.2077,-.4363,2.1263;-.2073,-.3534,-2.2807;.5126,-.9147,-1.9549;-1.0207,-.7873,-1.982;-.2181,1.9721,-1.1848;-.0887,2.6806,-1.8222;-.1854,1.0964,-1.6856;3.9555,.3394,-.178; 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 628.4970204187 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 2.555e-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 0.030 sec Total time needed 0.036 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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